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 2iub_1_C DATA FIRST_RESID 6 DATA SEQUENCE LSAKKGLPPG TLVYTGKYRE DFEIEVMNYS IEEFREFKTT DVESVLPFRD DATA SEQUENCE SSTPTWINIT GIHRTDVVQR VGEFFGIHPL VLEDILNVHQ RPKVEFFENY DATA SEQUENCE VFIVLKMFTY DKNLHELESE QVSLILTKNC VLMFQEKIGD VFDPVRERIR DATA SEQUENCE YNRGIIRKKR ADYLLYSLID ALVDDYFVLL EKIDDEIDVL EEEVLERPEK DATA SEQUENCE ETVQRTHQLK RNLVELRKTI WPLREVLSSL YRDVPPLIEK ETVPYFRDVY DATA SEQUENCE DHTIQIADTV ETFRDIVSGL LDVYLSSVSN KTNEVMKVLT IIATIFMPLT DATA SEQUENCE FIAGIYGXXX XXXXXXXXXX GYPVVLAVMG VIAVIMVVYF KKKK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.848 176.870 -0.037 0.000 1.165 6 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 6 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 7 S N 0.560 116.194 115.700 -0.110 0.000 2.603 7 S HA 0.554 5.022 4.470 -0.003 0.000 0.229 7 S C 0.950 175.573 174.600 0.039 0.000 0.972 7 S CA 0.779 58.982 58.200 0.005 0.000 0.935 7 S CB -0.614 62.550 63.200 -0.061 0.000 0.769 7 S HN 2.291 nan 8.310 nan 0.000 0.536 8 A N 2.103 124.930 122.820 0.012 0.000 2.362 8 A HA 0.563 4.881 4.320 -0.003 0.000 0.276 8 A C 0.434 178.032 177.584 0.022 0.000 1.153 8 A CA -0.725 51.321 52.037 0.016 0.000 0.813 8 A CB 0.124 19.127 19.000 0.005 0.000 1.081 8 A HN 0.682 nan 8.150 nan 0.000 0.507 9 K N 2.616 123.029 120.400 0.023 0.000 3.306 9 K HA 0.205 4.524 4.320 -0.003 0.000 0.169 9 K C -0.330 176.279 176.600 0.016 0.000 1.110 9 K CA -0.810 55.488 56.287 0.018 0.000 0.783 9 K CB 0.578 33.090 32.500 0.019 0.000 0.958 9 K HN 0.490 nan 8.250 nan 0.000 0.581 10 K N 0.266 120.674 120.400 0.014 0.000 2.098 10 K HA 0.363 4.682 4.320 -0.003 0.000 0.244 10 K C 0.634 177.241 176.600 0.011 0.000 1.014 10 K CA 0.563 56.857 56.287 0.013 0.000 0.917 10 K CB 0.327 32.834 32.500 0.011 0.000 1.072 10 K HN 0.508 nan 8.250 nan 0.000 0.477 11 G N 0.970 109.776 108.800 0.011 0.000 2.422 11 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.301 11 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.301 11 G C -0.402 174.504 174.900 0.009 0.000 0.981 11 G CA 0.759 45.865 45.100 0.010 0.000 0.994 11 G HN 0.455 nan 8.290 nan 0.000 0.514 12 L N -0.310 120.919 121.223 0.009 0.000 2.334 12 L HA 0.515 4.853 4.340 -0.003 0.000 0.273 12 L C -1.741 175.132 176.870 0.006 0.000 1.013 12 L CA -2.447 52.397 54.840 0.007 0.000 0.816 12 L CB 1.744 43.806 42.059 0.006 0.000 1.278 12 L HN -0.075 nan 8.230 nan 0.000 0.431 13 P HA 0.168 nan 4.420 nan 0.000 0.271 13 P C -2.094 175.205 177.300 -0.001 0.000 1.218 13 P CA -1.101 62.002 63.100 0.005 0.000 0.780 13 P CB 0.072 31.775 31.700 0.005 0.000 0.901 14 P HA -0.244 nan 4.420 nan 0.000 0.222 14 P C 1.285 178.564 177.300 -0.035 0.000 1.157 14 P CA 2.277 65.372 63.100 -0.009 0.000 0.905 14 P CB -0.398 31.304 31.700 0.003 0.000 0.792 15 G N -2.169 106.609 108.800 -0.037 0.000 3.124 15 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.212 15 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.212 15 G C 0.046 174.914 174.900 -0.053 0.000 1.181 15 G CA 0.075 45.137 45.100 -0.064 0.000 0.803 15 G HN 0.216 nan 8.290 nan 0.000 0.529 16 T N 2.823 117.356 114.554 -0.035 0.000 2.737 16 T HA 0.258 4.606 4.350 -0.003 0.000 0.296 16 T C 0.148 174.834 174.700 -0.023 0.000 0.922 16 T CA -0.351 61.736 62.100 -0.022 0.000 1.079 16 T CB 1.304 70.167 68.868 -0.009 0.000 0.892 16 T HN -0.165 nan 8.240 nan 0.000 0.514 17 L N 5.497 126.708 121.223 -0.021 0.000 2.395 17 L HA 0.291 4.629 4.340 -0.003 0.000 0.268 17 L C -0.011 176.869 176.870 0.016 0.000 1.223 17 L CA -0.049 54.782 54.840 -0.015 0.000 1.093 17 L CB -1.104 40.942 42.059 -0.022 0.000 1.349 17 L HN 0.390 nan 8.230 nan 0.000 0.427 18 V N 2.659 122.588 119.914 0.025 0.000 2.459 18 V HA 0.253 4.371 4.120 -0.003 0.000 0.295 18 V C -0.262 175.885 176.094 0.089 0.000 1.029 18 V CA -0.959 61.373 62.300 0.054 0.000 0.874 18 V CB 1.862 33.702 31.823 0.028 0.000 0.985 18 V HN 0.473 nan 8.190 nan 0.000 0.438 19 Y N 4.205 124.513 120.300 0.013 0.000 2.486 19 Y HA 0.298 4.847 4.550 -0.002 0.000 0.348 19 Y C 1.439 177.355 175.900 0.027 0.000 1.000 19 Y CA -0.236 57.879 58.100 0.025 0.000 1.253 19 Y CB 1.201 39.703 38.460 0.070 0.000 1.140 19 Y HN 0.788 nan 8.280 nan 0.000 0.526 20 T N 1.954 116.225 114.554 -0.472 0.000 3.235 20 T HA 0.341 4.689 4.350 -0.003 0.000 0.251 20 T C 1.035 175.379 174.700 -0.593 0.000 1.060 20 T CA 0.070 61.938 62.100 -0.387 0.000 0.949 20 T CB -0.413 68.327 68.868 -0.213 0.000 1.020 20 T HN 0.724 nan 8.240 nan 0.000 0.564 21 G N 1.992 109.897 108.800 -1.491 0.000 2.679 21 G HA2 0.403 4.361 3.960 -0.003 0.000 0.202 21 G HA3 0.403 4.361 3.960 -0.003 0.000 0.202 21 G C 0.649 175.369 174.900 -0.300 0.000 1.566 21 G CA 0.133 44.645 45.100 -0.981 0.000 1.074 21 G HN 0.494 nan 8.290 nan 0.000 0.564 22 K N -1.921 118.480 120.400 0.002 0.000 2.600 22 K HA 0.084 4.402 4.320 -0.003 0.000 0.210 22 K C -1.040 175.459 176.600 -0.167 0.000 1.650 22 K CA -0.229 55.975 56.287 -0.138 0.000 1.024 22 K CB 0.342 32.636 32.500 -0.342 0.000 1.370 22 K HN 0.377 nan 8.250 nan 0.000 0.619 23 Y N 2.489 122.970 120.300 0.302 0.000 2.454 23 Y HA 0.426 4.973 4.550 -0.004 0.000 0.345 23 Y C 0.809 176.721 175.900 0.019 0.000 0.970 23 Y CA -0.645 57.548 58.100 0.156 0.000 1.204 23 Y CB 1.263 39.817 38.460 0.157 0.000 1.122 23 Y HN -0.088 nan 8.280 nan 0.000 0.514 24 R N 1.679 122.131 120.500 -0.079 0.000 2.565 24 R HA 0.119 4.457 4.340 -0.003 0.000 0.347 24 R C 0.634 176.593 176.300 -0.568 0.000 1.010 24 R CA -0.037 55.661 56.100 -0.670 0.000 1.126 24 R CB 0.644 30.693 30.300 -0.418 0.000 1.331 24 R HN 0.687 nan 8.270 nan 0.000 0.552 25 E N 1.483 121.592 120.200 -0.151 0.000 1.997 25 E HA -0.101 4.247 4.350 -0.003 0.000 0.196 25 E C 0.220 176.857 176.600 0.061 0.000 0.990 25 E CA 1.058 57.444 56.400 -0.023 0.000 0.845 25 E CB -0.016 29.718 29.700 0.057 0.000 0.795 25 E HN 0.080 nan 8.360 nan 0.000 0.479 26 D N -0.962 119.524 120.400 0.144 0.000 2.432 26 D HA 0.381 5.019 4.640 -0.003 0.000 0.258 26 D C -1.281 175.236 176.300 0.362 0.000 1.146 26 D CA -0.404 53.711 54.000 0.192 0.000 1.015 26 D CB 0.841 41.700 40.800 0.098 0.000 1.107 26 D HN -0.098 nan 8.370 nan 0.000 0.529 27 F N 0.342 120.343 119.950 0.085 0.000 2.628 27 F HA 0.457 4.982 4.527 -0.003 0.000 0.309 27 F C -1.389 174.402 175.800 -0.015 0.000 1.108 27 F CA -0.452 57.560 58.000 0.021 0.000 0.971 27 F CB 1.470 40.468 39.000 -0.003 0.000 1.279 27 F HN 0.292 nan 8.300 nan 0.000 0.441 28 E N 5.302 124.888 120.200 -1.023 0.000 2.400 28 E HA 0.455 4.803 4.350 -0.003 0.000 0.285 28 E C -1.676 174.425 176.600 -0.833 0.000 1.005 28 E CA -0.597 55.340 56.400 -0.772 0.000 0.816 28 E CB 2.624 32.105 29.700 -0.365 0.000 1.220 28 E HN 0.632 nan 8.360 nan 0.000 0.426 29 I N 1.432 121.630 120.570 -0.620 0.000 2.750 29 I HA 0.447 4.615 4.170 -0.003 0.000 0.308 29 I C -0.391 175.480 176.117 -0.410 0.000 1.016 29 I CA -0.465 60.558 61.300 -0.462 0.000 1.098 29 I CB 1.939 39.746 38.000 -0.323 0.000 1.279 29 I HN 0.417 nan 8.210 nan 0.000 0.454 30 E N 3.191 123.099 120.200 -0.488 0.000 2.343 30 E HA 0.424 4.772 4.350 -0.003 0.000 0.288 30 E C -1.983 174.164 176.600 -0.753 0.000 0.907 30 E CA -0.414 55.639 56.400 -0.580 0.000 0.792 30 E CB 2.136 31.517 29.700 -0.530 0.000 1.275 30 E HN 0.296 nan 8.360 nan 0.000 0.402 31 V N 4.733 124.074 119.914 -0.954 0.000 2.732 31 V HA 0.576 4.695 4.120 -0.003 0.000 0.310 31 V C 0.088 175.734 176.094 -0.746 0.000 1.053 31 V CA -0.496 61.217 62.300 -0.979 0.000 0.957 31 V CB 1.770 32.748 31.823 -1.409 0.000 1.018 31 V HN 0.745 nan 8.190 nan 0.000 0.452 32 M N 4.460 123.759 119.600 -0.502 0.000 2.183 32 M HA 0.374 4.852 4.480 -0.003 0.000 0.277 32 M C -0.850 175.471 176.300 0.034 0.000 0.995 32 M CA -0.122 55.085 55.300 -0.155 0.000 0.969 32 M CB 1.723 34.292 32.600 -0.051 0.000 1.659 32 M HN 0.765 nan 8.290 nan 0.000 0.462 33 N N 3.780 122.532 118.700 0.086 0.000 2.362 33 N HA 0.653 5.392 4.740 -0.003 0.000 0.298 33 N C -2.003 173.714 175.510 0.344 0.000 1.048 33 N CA -0.176 52.966 53.050 0.153 0.000 0.858 33 N CB 1.924 40.523 38.487 0.187 0.000 1.218 33 N HN 0.655 nan 8.380 nan 0.000 0.488 34 Y N -0.045 120.367 120.300 0.186 0.000 2.609 34 Y HA 0.608 5.156 4.550 -0.003 0.000 0.336 34 Y C -1.033 174.959 175.900 0.152 0.000 1.129 34 Y CA -0.971 57.252 58.100 0.205 0.000 1.040 34 Y CB 0.930 39.497 38.460 0.178 0.000 1.310 34 Y HN 0.496 nan 8.280 nan 0.000 0.460 35 S N 1.342 117.224 115.700 0.303 0.000 2.705 35 S HA 0.421 4.890 4.470 -0.003 0.000 0.280 35 S C 0.159 174.893 174.600 0.223 0.000 1.174 35 S CA -0.264 58.045 58.200 0.183 0.000 0.823 35 S CB 1.414 64.678 63.200 0.108 0.000 1.162 35 S HN 1.164 nan 8.310 nan 0.000 0.487 36 I N 1.485 122.143 120.570 0.146 0.000 2.194 36 I HA -0.138 4.030 4.170 -0.003 0.000 0.246 36 I C 2.147 178.334 176.117 0.116 0.000 1.093 36 I CA 1.958 63.328 61.300 0.117 0.000 1.355 36 I CB -0.524 37.520 38.000 0.074 0.000 1.046 36 I HN 0.806 nan 8.210 nan 0.000 0.413 37 E N 0.432 120.699 120.200 0.111 0.000 2.005 37 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 37 E C 0.806 177.490 176.600 0.140 0.000 0.987 37 E CA 1.300 57.764 56.400 0.105 0.000 0.814 37 E CB -0.124 29.626 29.700 0.083 0.000 0.772 37 E HN 0.747 nan 8.360 nan 0.000 0.453 38 E N -0.321 119.977 120.200 0.163 0.000 2.423 38 E HA 0.478 4.827 4.350 -0.003 0.000 0.269 38 E C -1.082 175.700 176.600 0.303 0.000 0.948 38 E CA -0.970 55.549 56.400 0.198 0.000 0.802 38 E CB 1.509 31.274 29.700 0.108 0.000 1.339 38 E HN 0.074 nan 8.360 nan 0.000 0.445 39 F N -0.429 119.592 119.950 0.119 0.000 2.591 39 F HA 0.664 5.190 4.527 -0.002 0.000 0.309 39 F C -1.307 174.563 175.800 0.117 0.000 1.098 39 F CA -0.898 57.189 58.000 0.144 0.000 0.937 39 F CB 1.712 40.791 39.000 0.133 0.000 1.250 39 F HN 0.655 nan 8.300 nan 0.000 0.447 40 R N 2.671 123.159 120.500 -0.019 0.000 2.803 40 R HA 0.813 5.152 4.340 -0.003 0.000 0.276 40 R C -1.819 174.536 176.300 0.091 0.000 0.978 40 R CA -0.852 55.173 56.100 -0.125 0.000 0.939 40 R CB 2.501 32.838 30.300 0.062 0.000 1.179 40 R HN 0.911 nan 8.270 nan 0.000 0.472 41 E N 1.726 121.965 120.200 0.065 0.000 2.354 41 E HA 0.521 4.870 4.350 -0.003 0.000 0.283 41 E C -1.374 175.287 176.600 0.101 0.000 0.938 41 E CA -1.003 55.423 56.400 0.043 0.000 0.777 41 E CB 1.621 31.408 29.700 0.146 0.000 1.222 41 E HN 0.589 nan 8.360 nan 0.000 0.423 42 F N -0.526 119.364 119.950 -0.099 0.000 2.741 42 F HA 0.692 5.218 4.527 -0.002 0.000 0.313 42 F C -1.519 174.199 175.800 -0.136 0.000 1.153 42 F CA -1.177 56.768 58.000 -0.093 0.000 0.931 42 F CB 1.446 40.413 39.000 -0.056 0.000 1.335 42 F HN 0.328 nan 8.300 nan 0.000 0.460 43 K N 0.535 121.016 120.400 0.135 0.000 2.267 43 K HA 0.777 5.096 4.320 -0.003 0.000 0.246 43 K C -0.948 175.759 176.600 0.179 0.000 0.954 43 K CA -0.963 55.327 56.287 0.006 0.000 0.824 43 K CB 2.190 34.649 32.500 -0.070 0.000 1.167 43 K HN 0.901 nan 8.250 nan 0.000 0.431 44 T N -1.406 113.192 114.554 0.073 0.000 2.762 44 T HA 0.291 4.640 4.350 -0.003 0.000 0.301 44 T C -0.466 174.230 174.700 -0.007 0.000 1.299 44 T CA -0.372 61.787 62.100 0.098 0.000 1.005 44 T CB 1.508 70.507 68.868 0.218 0.000 1.377 44 T HN 0.715 nan 8.240 nan 0.000 0.504 45 T N -0.791 113.801 114.554 0.065 0.000 3.209 45 T HA 0.327 4.675 4.350 -0.003 0.000 0.295 45 T C -0.351 174.514 174.700 0.275 0.000 0.977 45 T CA -0.060 62.147 62.100 0.178 0.000 0.922 45 T CB -0.102 68.929 68.868 0.272 0.000 1.152 45 T HN 0.539 nan 8.240 nan 0.000 0.527 46 D N 1.118 121.610 120.400 0.153 0.000 2.329 46 D HA 0.341 4.979 4.640 -0.003 0.000 0.232 46 D C 1.291 177.660 176.300 0.115 0.000 1.088 46 D CA -0.609 53.464 54.000 0.121 0.000 0.835 46 D CB 1.848 42.689 40.800 0.068 0.000 1.078 46 D HN -0.050 nan 8.370 nan 0.000 0.495 47 V N 4.407 124.389 119.914 0.113 0.000 2.358 47 V HA -0.132 3.986 4.120 -0.003 0.000 0.246 47 V C 1.572 177.689 176.094 0.038 0.000 1.047 47 V CA 1.548 63.902 62.300 0.089 0.000 1.035 47 V CB -0.371 31.506 31.823 0.090 0.000 0.658 47 V HN 0.582 nan 8.190 nan 0.000 0.452 48 E N 1.058 121.263 120.200 0.008 0.000 2.333 48 E HA -0.179 4.170 4.350 -0.003 0.000 0.200 48 E C 2.380 178.963 176.600 -0.028 0.000 1.010 48 E CA 1.522 57.895 56.400 -0.045 0.000 0.841 48 E CB -0.498 29.180 29.700 -0.036 0.000 0.757 48 E HN 0.885 nan 8.360 nan 0.000 0.508 49 S N 0.373 116.097 115.700 0.040 0.000 2.428 49 S HA -0.084 4.385 4.470 -0.003 0.000 0.230 49 S C 2.125 176.869 174.600 0.239 0.000 1.014 49 S CA 1.011 59.265 58.200 0.090 0.000 0.957 49 S CB -0.302 62.954 63.200 0.093 0.000 0.784 49 S HN 0.211 nan 8.310 nan 0.000 0.499 50 V N -0.433 119.627 119.914 0.244 0.000 3.307 50 V HA 0.295 4.414 4.120 -0.003 0.000 0.253 50 V C 2.097 178.387 176.094 0.327 0.000 1.149 50 V CA 0.427 62.965 62.300 0.396 0.000 1.112 50 V CB -0.944 30.985 31.823 0.178 0.000 0.777 50 V HN 0.453 nan 8.190 nan 0.000 0.464 51 L N 0.758 121.991 121.223 0.017 0.000 2.043 51 L HA -0.062 4.277 4.340 -0.003 0.000 0.212 51 L C 0.367 177.131 176.870 -0.176 0.000 1.075 51 L CA 2.037 56.681 54.840 -0.326 0.000 0.752 51 L CB -2.466 38.978 42.059 -1.026 0.000 0.891 51 L HN 0.340 nan 8.230 nan 0.000 0.432 52 P HA -0.229 nan 4.420 nan 0.000 0.217 52 P C 1.573 178.844 177.300 -0.049 0.000 1.151 52 P CA 1.685 64.735 63.100 -0.083 0.000 0.849 52 P CB -0.194 31.372 31.700 -0.222 0.000 0.787 53 F N 0.324 120.327 119.950 0.088 0.000 2.250 53 F HA -0.130 4.396 4.527 -0.002 0.000 0.301 53 F C 2.760 178.641 175.800 0.135 0.000 1.077 53 F CA 1.099 59.170 58.000 0.119 0.000 1.348 53 F CB -0.954 38.130 39.000 0.140 0.000 1.040 53 F HN -0.139 nan 8.300 nan 0.000 0.509 54 R N 0.554 121.209 120.500 0.258 0.000 2.174 54 R HA -0.223 4.116 4.340 -0.003 0.000 0.253 54 R C 0.590 176.933 176.300 0.072 0.000 1.165 54 R CA 2.074 58.197 56.100 0.038 0.000 0.984 54 R CB -0.352 29.722 30.300 -0.376 0.000 0.873 54 R HN 0.221 nan 8.270 nan 0.000 0.456 55 D N -0.164 120.277 120.400 0.068 0.000 2.440 55 D HA 0.105 4.744 4.640 -0.003 0.000 0.216 55 D C -0.249 176.081 176.300 0.049 0.000 1.150 55 D CA 0.035 54.056 54.000 0.036 0.000 0.832 55 D CB 0.641 41.440 40.800 -0.002 0.000 0.992 55 D HN 0.012 nan 8.370 nan 0.000 0.502 56 S N 0.394 116.151 115.700 0.096 0.000 2.542 56 S HA -0.031 4.438 4.470 -0.003 0.000 0.287 56 S C 1.549 176.190 174.600 0.069 0.000 1.315 56 S CA 0.226 58.485 58.200 0.098 0.000 1.037 56 S CB 0.773 64.080 63.200 0.177 0.000 0.822 56 S HN 0.347 nan 8.310 nan 0.000 0.513 57 S N 0.203 115.933 115.700 0.050 0.000 2.535 57 S HA 0.120 4.588 4.470 -0.003 0.000 0.214 57 S C 0.608 175.227 174.600 0.031 0.000 0.980 57 S CA 0.047 58.271 58.200 0.039 0.000 0.907 57 S CB -0.132 63.086 63.200 0.029 0.000 0.790 57 S HN 0.814 nan 8.310 nan 0.000 0.510 58 T N -0.057 114.516 114.554 0.032 0.000 2.855 58 T HA 0.620 4.968 4.350 -0.003 0.000 0.281 58 T C -3.372 171.286 174.700 -0.070 0.000 1.007 58 T CA -2.591 59.499 62.100 -0.017 0.000 1.009 58 T CB 1.226 70.093 68.868 -0.003 0.000 0.983 58 T HN -0.183 nan 8.240 nan 0.000 0.455 59 P HA 0.146 nan 4.420 nan 0.000 0.263 59 P C -0.522 176.596 177.300 -0.305 0.000 1.168 59 P CA 0.359 63.261 63.100 -0.330 0.000 0.759 59 P CB 0.227 31.486 31.700 -0.736 0.000 0.782 60 T N 2.409 116.924 114.554 -0.065 0.000 2.909 60 T HA 0.403 4.751 4.350 -0.003 0.000 0.299 60 T C -1.634 173.145 174.700 0.132 0.000 1.073 60 T CA -0.375 61.735 62.100 0.016 0.000 0.999 60 T CB 1.113 70.002 68.868 0.035 0.000 1.098 60 T HN 0.345 nan 8.240 nan 0.000 0.477 61 W N 4.799 126.035 121.300 -0.107 0.000 2.453 61 W HA 0.603 5.262 4.660 -0.002 0.000 0.298 61 W C -1.780 174.582 176.519 -0.262 0.000 0.983 61 W CA -2.221 55.039 57.345 -0.141 0.000 1.600 61 W CB -0.385 29.029 29.460 -0.076 0.000 1.430 61 W HN 0.552 nan 8.180 nan 0.000 0.422 62 I N 5.786 126.294 120.570 -0.104 0.000 2.379 62 I HA 0.056 4.224 4.170 -0.003 0.000 0.290 62 I C 0.347 176.245 176.117 -0.364 0.000 1.063 62 I CA -0.044 61.048 61.300 -0.346 0.000 1.351 62 I CB 0.490 38.315 38.000 -0.292 0.000 1.410 62 I HN 0.294 nan 8.210 nan 0.000 0.505 63 N N 8.539 126.922 118.700 -0.529 0.000 2.564 63 N HA 0.383 5.121 4.740 -0.003 0.000 0.248 63 N C -0.945 174.319 175.510 -0.409 0.000 0.986 63 N CA -0.429 52.363 53.050 -0.431 0.000 0.921 63 N CB 0.670 38.839 38.487 -0.531 0.000 1.136 63 N HN 0.443 nan 8.380 nan 0.000 0.509 64 I N 2.502 122.818 120.570 -0.423 0.000 2.337 64 I HA 0.183 4.352 4.170 -0.003 0.000 0.291 64 I C 0.116 176.122 176.117 -0.185 0.000 1.046 64 I CA -0.142 60.959 61.300 -0.331 0.000 1.324 64 I CB 0.911 38.728 38.000 -0.305 0.000 1.409 64 I HN 0.327 nan 8.210 nan 0.000 0.494 65 T N 4.187 118.617 114.554 -0.206 0.000 2.794 65 T HA 0.599 4.947 4.350 -0.003 0.000 0.280 65 T C 0.352 175.034 174.700 -0.029 0.000 0.987 65 T CA -0.600 61.442 62.100 -0.096 0.000 0.993 65 T CB 1.558 70.354 68.868 -0.120 0.000 0.939 65 T HN 0.993 nan 8.240 nan 0.000 0.449 66 G N 2.645 111.485 108.800 0.066 0.000 2.851 66 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.272 66 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.272 66 G C 0.320 175.187 174.900 -0.055 0.000 1.100 66 G CA -0.167 45.005 45.100 0.120 0.000 1.197 66 G HN 1.006 nan 8.290 nan 0.000 0.561 67 I N -1.282 119.240 120.570 -0.081 0.000 3.735 67 I HA 0.183 4.351 4.170 -0.003 0.000 0.310 67 I C 1.871 177.762 176.117 -0.376 0.000 1.270 67 I CA 0.621 61.859 61.300 -0.103 0.000 1.207 67 I CB -0.551 37.503 38.000 0.090 0.000 1.013 67 I HN 0.508 nan 8.210 nan 0.000 0.452 68 H N -0.219 118.492 119.070 -0.599 0.000 2.518 68 H HA 0.135 4.689 4.556 -0.003 0.000 0.289 68 H C 0.958 176.154 175.328 -0.220 0.000 1.051 68 H CA 0.327 55.981 56.048 -0.657 0.000 1.280 68 H CB -0.361 29.071 29.762 -0.550 0.000 1.380 68 H HN 0.116 nan 8.280 nan 0.000 0.566 69 R N 2.456 122.536 120.500 -0.700 0.000 3.688 69 R HA -0.002 4.336 4.340 -0.003 0.000 0.194 69 R C 0.987 177.166 176.300 -0.202 0.000 1.677 69 R CA 0.705 56.534 56.100 -0.452 0.000 1.351 69 R CB -0.702 29.200 30.300 -0.663 0.000 1.338 69 R HN 0.734 nan 8.270 nan 0.000 0.731 70 T N -1.845 112.646 114.554 -0.105 0.000 2.788 70 T HA -0.201 4.147 4.350 -0.003 0.000 0.268 70 T C 1.409 176.087 174.700 -0.036 0.000 1.044 70 T CA 1.518 63.597 62.100 -0.035 0.000 1.139 70 T CB -0.029 68.842 68.868 0.005 0.000 0.867 70 T HN 0.509 nan 8.240 nan 0.000 0.454 71 D N 1.628 121.993 120.400 -0.058 0.000 2.149 71 D HA -0.158 4.481 4.640 -0.003 0.000 0.194 71 D C 2.130 178.412 176.300 -0.031 0.000 1.001 71 D CA 1.490 55.461 54.000 -0.049 0.000 0.849 71 D CB -0.800 39.956 40.800 -0.073 0.000 0.939 71 D HN 0.470 nan 8.370 nan 0.000 0.449 72 V N 1.129 121.013 119.914 -0.050 0.000 2.295 72 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 72 V C 3.007 179.153 176.094 0.086 0.000 1.049 72 V CA 1.276 63.590 62.300 0.024 0.000 1.024 72 V CB -0.479 31.383 31.823 0.066 0.000 0.648 72 V HN 0.112 nan 8.190 nan 0.000 0.447 73 V N -0.251 119.716 119.914 0.088 0.000 2.332 73 V HA -0.367 3.751 4.120 -0.003 0.000 0.248 73 V C 2.471 178.602 176.094 0.063 0.000 1.055 73 V CA 2.469 64.843 62.300 0.123 0.000 1.038 73 V CB -0.681 31.167 31.823 0.041 0.000 0.651 73 V HN 0.634 nan 8.190 nan 0.000 0.450 74 Q N -0.069 119.746 119.800 0.025 0.000 2.077 74 Q HA -0.319 4.020 4.340 -0.003 0.000 0.206 74 Q C 2.376 178.413 176.000 0.061 0.000 0.989 74 Q CA 2.456 58.270 55.803 0.019 0.000 0.853 74 Q CB -0.120 28.623 28.738 0.008 0.000 0.907 74 Q HN 0.510 nan 8.270 nan 0.000 0.418 75 R N -0.413 120.132 120.500 0.075 0.000 2.066 75 R HA -0.097 4.241 4.340 -0.003 0.000 0.232 75 R C 2.080 178.487 176.300 0.177 0.000 1.131 75 R CA 1.772 57.934 56.100 0.104 0.000 0.955 75 R CB -0.692 29.648 30.300 0.067 0.000 0.851 75 R HN 0.218 nan 8.270 nan 0.000 0.432 76 V N 0.404 120.427 119.914 0.183 0.000 2.287 76 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 76 V C 2.317 178.604 176.094 0.322 0.000 1.053 76 V CA 2.114 64.581 62.300 0.279 0.000 1.027 76 V CB -1.327 30.606 31.823 0.182 0.000 0.646 76 V HN 0.655 nan 8.190 nan 0.000 0.447 77 G N -0.366 108.535 108.800 0.169 0.000 2.491 77 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.218 77 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.218 77 G C 1.464 176.430 174.900 0.110 0.000 1.180 77 G CA 1.146 46.289 45.100 0.072 0.000 0.774 77 G HN 0.581 nan 8.290 nan 0.000 0.562 78 E N -0.535 119.740 120.200 0.126 0.000 2.051 78 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 78 E C 2.135 178.826 176.600 0.152 0.000 0.991 78 E CA 0.805 57.271 56.400 0.109 0.000 0.799 78 E CB -0.260 29.500 29.700 0.101 0.000 0.748 78 E HN 0.444 nan 8.360 nan 0.000 0.449 79 F N 0.117 120.119 119.950 0.088 0.000 2.161 79 F HA -0.174 4.352 4.527 -0.003 0.000 0.300 79 F C 1.546 177.325 175.800 -0.033 0.000 1.089 79 F CA 1.377 59.398 58.000 0.035 0.000 1.282 79 F CB -0.002 39.031 39.000 0.055 0.000 1.010 79 F HN -0.064 nan 8.300 nan 0.000 0.485 80 F N 0.178 120.205 119.950 0.127 0.000 2.797 80 F HA 0.246 4.772 4.527 -0.002 0.000 0.302 80 F C 1.677 177.410 175.800 -0.113 0.000 1.130 80 F CA 0.579 58.582 58.000 0.005 0.000 1.387 80 F CB -0.277 38.737 39.000 0.025 0.000 1.107 80 F HN 0.061 nan 8.300 nan 0.000 0.577 81 G N 1.761 110.583 108.800 0.036 0.000 2.225 81 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.264 81 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.264 81 G C -0.068 174.784 174.900 -0.081 0.000 1.060 81 G CA -0.348 44.741 45.100 -0.018 0.000 0.833 81 G HN 0.308 nan 8.290 nan 0.000 0.498 82 I N 0.721 121.192 120.570 -0.165 0.000 2.342 82 I HA 0.248 4.417 4.170 -0.003 0.000 0.291 82 I C 1.098 177.143 176.117 -0.120 0.000 1.010 82 I CA -1.158 59.928 61.300 -0.356 0.000 1.308 82 I CB 0.780 38.491 38.000 -0.482 0.000 1.400 82 I HN 0.280 nan 8.210 nan 0.000 0.488 83 H N 9.349 128.309 119.070 -0.183 0.000 3.094 83 H HA 0.017 4.571 4.556 -0.003 0.000 0.320 83 H C -1.851 173.388 175.328 -0.149 0.000 1.000 83 H CA -1.531 54.439 56.048 -0.129 0.000 1.413 83 H CB 0.813 30.503 29.762 -0.120 0.000 1.405 83 H HN 0.319 nan 8.280 nan 0.000 0.586 84 P HA -0.183 nan 4.420 nan 0.000 0.217 84 P C 1.761 178.807 177.300 -0.424 0.000 1.148 84 P CA 1.225 64.136 63.100 -0.316 0.000 0.828 84 P CB 0.186 31.764 31.700 -0.204 0.000 0.783 85 L N -1.409 119.372 121.223 -0.737 0.000 2.083 85 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 85 L C 2.302 179.027 176.870 -0.241 0.000 1.083 85 L CA 1.278 55.882 54.840 -0.393 0.000 0.752 85 L CB -0.826 41.057 42.059 -0.293 0.000 0.899 85 L HN -0.098 nan 8.230 nan 0.000 0.433 86 V N -0.056 119.668 119.914 -0.318 0.000 2.307 86 V HA -0.275 3.844 4.120 -0.003 0.000 0.245 86 V C 2.372 178.177 176.094 -0.481 0.000 1.045 86 V CA 1.503 63.522 62.300 -0.468 0.000 1.024 86 V CB -0.381 31.021 31.823 -0.701 0.000 0.651 86 V HN 0.335 nan 8.190 nan 0.000 0.449 87 L N -0.021 120.963 121.223 -0.398 0.000 2.043 87 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 87 L C 2.617 179.351 176.870 -0.227 0.000 1.075 87 L CA 2.144 56.783 54.840 -0.333 0.000 0.752 87 L CB -0.645 41.268 42.059 -0.242 0.000 0.891 87 L HN 0.448 nan 8.230 nan 0.000 0.432 88 E N 0.263 120.358 120.200 -0.175 0.000 2.077 88 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 88 E C 1.618 178.181 176.600 -0.061 0.000 0.989 88 E CA 1.492 57.831 56.400 -0.101 0.000 0.800 88 E CB 0.109 29.757 29.700 -0.085 0.000 0.746 88 E HN 0.448 nan 8.360 nan 0.000 0.452 89 D N 0.456 120.833 120.400 -0.038 0.000 2.178 89 D HA -0.148 4.491 4.640 -0.003 0.000 0.201 89 D C 1.968 178.330 176.300 0.104 0.000 0.980 89 D CA 0.802 54.851 54.000 0.082 0.000 0.842 89 D CB -0.191 40.770 40.800 0.268 0.000 0.948 89 D HN 0.340 nan 8.370 nan 0.000 0.472 90 I N 0.237 120.802 120.570 -0.009 0.000 2.208 90 I HA -0.242 3.927 4.170 -0.003 0.000 0.245 90 I C 2.012 178.116 176.117 -0.021 0.000 1.097 90 I CA 0.960 62.220 61.300 -0.067 0.000 1.363 90 I CB -0.160 37.587 38.000 -0.422 0.000 1.051 90 I HN -0.007 nan 8.210 nan 0.000 0.413 91 L N -0.311 120.899 121.223 -0.023 0.000 2.446 91 L HA 0.060 4.399 4.340 -0.003 0.000 0.219 91 L C 0.937 177.814 176.870 0.012 0.000 1.116 91 L CA 0.078 54.959 54.840 0.069 0.000 0.844 91 L CB -0.401 41.702 42.059 0.073 0.000 0.970 91 L HN 0.221 nan 8.230 nan 0.000 0.457 92 N N 0.615 119.286 118.700 -0.049 0.000 2.422 92 N HA 0.122 4.861 4.740 -0.003 0.000 0.266 92 N C 0.432 175.822 175.510 -0.201 0.000 1.007 92 N CA -0.073 52.889 53.050 -0.148 0.000 0.941 92 N CB 2.156 40.594 38.487 -0.083 0.000 1.115 92 N HN -0.036 nan 8.380 nan 0.000 0.492 93 V N 0.826 120.474 119.914 -0.444 0.000 3.578 93 V HA 0.334 4.453 4.120 -0.003 0.000 0.290 93 V C -0.059 175.883 176.094 -0.253 0.000 1.376 93 V CA 0.070 62.186 62.300 -0.306 0.000 1.083 93 V CB -0.610 31.096 31.823 -0.196 0.000 0.911 93 V HN 0.534 nan 8.190 nan 0.000 0.433 94 H N 2.412 121.481 119.070 -0.001 0.000 2.685 94 H HA 0.782 5.336 4.556 -0.003 0.000 0.286 94 H C -0.513 174.828 175.328 0.021 0.000 1.102 94 H CA -0.018 56.035 56.048 0.009 0.000 1.254 94 H CB 0.802 30.563 29.762 -0.002 0.000 1.397 94 H HN 0.542 nan 8.280 nan 0.000 0.473 95 Q N 2.003 121.869 119.800 0.110 0.000 2.616 95 Q HA 0.110 4.449 4.340 -0.003 0.000 0.254 95 Q C -0.838 175.200 176.000 0.065 0.000 0.975 95 Q CA -0.793 55.052 55.803 0.071 0.000 0.976 95 Q CB 2.618 31.380 28.738 0.039 0.000 1.594 95 Q HN 0.612 nan 8.270 nan 0.000 0.425 96 R N 2.989 123.526 120.500 0.061 0.000 2.538 96 R HA 0.129 4.468 4.340 -0.003 0.000 0.282 96 R C -2.308 174.009 176.300 0.029 0.000 1.009 96 R CA -0.275 55.859 56.100 0.057 0.000 1.063 96 R CB 0.290 30.622 30.300 0.053 0.000 0.945 96 R HN 0.233 nan 8.270 nan 0.000 0.414 97 P HA 0.015 nan 4.420 nan 0.000 0.267 97 P C -1.238 176.040 177.300 -0.036 0.000 1.201 97 P CA 0.348 63.445 63.100 -0.005 0.000 0.775 97 P CB 0.559 32.279 31.700 0.033 0.000 0.854 98 K N -0.773 119.562 120.400 -0.108 0.000 2.735 98 K HA 0.662 4.980 4.320 -0.003 0.000 0.295 98 K C -1.981 174.479 176.600 -0.234 0.000 1.052 98 K CA -1.001 55.206 56.287 -0.134 0.000 0.853 98 K CB 0.812 33.249 32.500 -0.105 0.000 1.535 98 K HN 0.046 nan 8.250 nan 0.000 0.383 99 V N 0.299 120.070 119.914 -0.238 0.000 2.686 99 V HA 0.477 4.595 4.120 -0.003 0.000 0.306 99 V C -1.225 174.636 176.094 -0.389 0.000 1.065 99 V CA -0.702 61.377 62.300 -0.370 0.000 0.894 99 V CB 1.578 33.126 31.823 -0.458 0.000 1.004 99 V HN 0.808 nan 8.190 nan 0.000 0.424 100 E N 3.120 123.108 120.200 -0.353 0.000 2.272 100 E HA 0.623 4.971 4.350 -0.003 0.000 0.269 100 E C -1.847 174.489 176.600 -0.439 0.000 0.877 100 E CA -0.581 55.638 56.400 -0.303 0.000 0.755 100 E CB 2.695 32.400 29.700 0.009 0.000 1.192 100 E HN 0.559 nan 8.360 nan 0.000 0.422 101 F N 2.696 122.456 119.950 -0.316 0.000 2.388 101 F HA 0.437 4.962 4.527 -0.003 0.000 0.358 101 F C -0.323 175.186 175.800 -0.485 0.000 1.122 101 F CA -0.514 57.338 58.000 -0.247 0.000 1.056 101 F CB 0.509 39.404 39.000 -0.175 0.000 1.155 101 F HN 0.353 nan 8.300 nan 0.000 0.461 102 F N 1.025 120.891 119.950 -0.139 0.000 2.572 102 F HA 0.377 4.903 4.527 -0.003 0.000 0.342 102 F C 1.598 177.280 175.800 -0.196 0.000 1.064 102 F CA -0.827 56.993 58.000 -0.300 0.000 1.008 102 F CB 0.639 39.142 39.000 -0.829 0.000 1.303 102 F HN 0.328 nan 8.300 nan 0.000 0.492 103 E N 0.760 120.999 120.200 0.065 0.000 2.082 103 E HA -0.271 4.077 4.350 -0.003 0.000 0.215 103 E C 0.598 177.255 176.600 0.097 0.000 1.048 103 E CA 2.131 58.571 56.400 0.066 0.000 0.869 103 E CB -0.465 29.285 29.700 0.082 0.000 0.773 103 E HN 0.553 nan 8.360 nan 0.000 0.466 104 N N -1.082 117.713 118.700 0.159 0.000 2.338 104 N HA 0.152 4.891 4.740 -0.003 0.000 0.251 104 N C -0.891 174.872 175.510 0.422 0.000 1.199 104 N CA -0.136 53.065 53.050 0.252 0.000 0.879 104 N CB 0.574 39.215 38.487 0.257 0.000 1.159 104 N HN 0.197 nan 8.380 nan 0.000 0.514 105 Y N -4.088 116.350 120.300 0.231 0.000 2.620 105 Y HA 0.585 5.134 4.550 -0.003 0.000 0.331 105 Y C -1.528 174.570 175.900 0.330 0.000 1.173 105 Y CA -1.572 56.672 58.100 0.240 0.000 1.076 105 Y CB 0.587 39.152 38.460 0.176 0.000 1.336 105 Y HN -0.305 nan 8.280 nan 0.000 0.459 106 V N 3.371 123.527 119.914 0.403 0.000 2.427 106 V HA 0.436 4.554 4.120 -0.003 0.000 0.286 106 V C -0.897 175.441 176.094 0.407 0.000 1.034 106 V CA -0.460 62.013 62.300 0.289 0.000 0.893 106 V CB 1.252 33.189 31.823 0.190 0.000 0.982 106 V HN 0.665 nan 8.190 nan 0.000 0.452 107 F N 6.318 126.362 119.950 0.156 0.000 2.482 107 F HA 0.783 5.309 4.527 -0.002 0.000 0.331 107 F C -0.624 175.194 175.800 0.031 0.000 1.115 107 F CA -1.559 56.547 58.000 0.176 0.000 0.955 107 F CB 1.185 40.376 39.000 0.318 0.000 1.136 107 F HN 0.324 nan 8.300 nan 0.000 0.452 108 I N 6.324 126.645 120.570 -0.416 0.000 2.619 108 I HA 0.460 4.629 4.170 -0.003 0.000 0.292 108 I C -1.364 174.430 176.117 -0.538 0.000 1.100 108 I CA -1.107 59.924 61.300 -0.450 0.000 1.043 108 I CB 2.286 40.199 38.000 -0.144 0.000 1.239 108 I HN 0.256 nan 8.210 nan 0.000 0.420 109 V N 6.700 126.336 119.914 -0.465 0.000 2.540 109 V HA 0.592 4.710 4.120 -0.003 0.000 0.302 109 V C -0.206 175.832 176.094 -0.093 0.000 1.035 109 V CA -0.477 61.669 62.300 -0.257 0.000 0.873 109 V CB 1.948 33.620 31.823 -0.251 0.000 0.992 109 V HN 0.490 nan 8.190 nan 0.000 0.428 110 L N 3.709 124.928 121.223 -0.006 0.000 2.303 110 L HA 0.752 5.091 4.340 -0.003 0.000 0.256 110 L C -0.572 176.326 176.870 0.047 0.000 1.034 110 L CA -1.060 53.810 54.840 0.050 0.000 0.832 110 L CB 2.443 44.562 42.059 0.101 0.000 1.403 110 L HN 0.412 nan 8.230 nan 0.000 0.419 111 K N 1.591 122.026 120.400 0.058 0.000 2.221 111 K HA 0.686 5.004 4.320 -0.003 0.000 0.243 111 K C -1.133 175.403 176.600 -0.105 0.000 0.968 111 K CA -0.547 55.681 56.287 -0.099 0.000 0.846 111 K CB 2.411 34.745 32.500 -0.275 0.000 1.141 111 K HN 0.583 nan 8.250 nan 0.000 0.434 112 M N 2.216 121.619 119.600 -0.330 0.000 2.149 112 M HA 0.369 4.848 4.480 -0.003 0.000 0.273 112 M C -1.750 174.330 176.300 -0.367 0.000 0.972 112 M CA -0.504 54.626 55.300 -0.283 0.000 0.984 112 M CB 0.789 33.289 32.600 -0.168 0.000 1.699 112 M HN 0.419 nan 8.290 nan 0.000 0.462 113 F N 1.376 121.164 119.950 -0.270 0.000 2.408 113 F HA 0.667 5.194 4.527 0.000 0.000 0.325 113 F C 0.510 176.247 175.800 -0.106 0.000 1.082 113 F CA -0.167 57.743 58.000 -0.151 0.000 1.032 113 F CB 2.133 41.038 39.000 -0.159 0.000 1.259 113 F HN 0.354 nan 8.300 nan 0.000 0.503 114 T N 1.337 116.027 114.554 0.226 0.000 2.879 114 T HA 0.265 4.613 4.350 -0.003 0.000 0.290 114 T C -1.906 172.927 174.700 0.222 0.000 0.993 114 T CA -0.463 61.724 62.100 0.146 0.000 0.975 114 T CB 0.617 69.530 68.868 0.075 0.000 0.981 114 T HN 0.346 nan 8.240 nan 0.000 0.439 115 Y N 2.931 123.255 120.300 0.040 0.000 2.335 115 Y HA 0.483 5.032 4.550 -0.001 0.000 0.338 115 Y C -0.401 175.509 175.900 0.016 0.000 0.977 115 Y CA -1.461 56.656 58.100 0.027 0.000 1.114 115 Y CB 1.097 39.561 38.460 0.006 0.000 1.182 115 Y HN 0.530 nan 8.280 nan 0.000 0.463 116 D N 5.460 125.603 120.400 -0.428 0.000 2.347 116 D HA 0.178 4.816 4.640 -0.003 0.000 0.235 116 D C -0.409 175.481 176.300 -0.684 0.000 1.149 116 D CA -0.233 53.529 54.000 -0.396 0.000 0.850 116 D CB 0.636 41.272 40.800 -0.273 0.000 1.061 116 D HN 0.548 nan 8.370 nan 0.000 0.487 117 K N 2.627 122.814 120.400 -0.354 0.000 2.234 117 K HA 0.008 4.327 4.320 -0.003 0.000 0.251 117 K C 1.549 177.999 176.600 -0.250 0.000 1.011 117 K CA 0.703 56.876 56.287 -0.191 0.000 0.889 117 K CB 0.373 32.876 32.500 0.005 0.000 1.011 117 K HN 0.768 nan 8.250 nan 0.000 0.505 118 N N -0.700 117.890 118.700 -0.184 0.000 2.309 118 N HA -0.322 4.416 4.740 -0.003 0.000 0.227 118 N C -0.037 175.018 175.510 -0.759 0.000 0.815 118 N CA 1.650 54.484 53.050 -0.359 0.000 2.729 118 N CB -1.002 37.400 38.487 -0.141 0.000 0.821 118 N HN 0.323 nan 8.380 nan 0.000 0.479 119 L N 3.292 124.187 121.223 -0.546 0.000 2.353 119 L HA 0.372 4.711 4.340 -0.003 0.000 0.269 119 L C -0.667 175.921 176.870 -0.471 0.000 1.085 119 L CA -0.935 53.621 54.840 -0.473 0.000 0.938 119 L CB -0.416 41.491 42.059 -0.253 0.000 1.312 119 L HN 0.139 nan 8.230 nan 0.000 0.429 120 H N 2.649 121.641 119.070 -0.130 0.000 3.356 120 H HA 0.450 5.006 4.556 -0.001 0.000 0.260 120 H C -0.201 175.075 175.328 -0.087 0.000 1.570 120 H CA 0.114 56.078 56.048 -0.141 0.000 1.547 120 H CB -0.246 29.543 29.762 0.045 0.000 1.774 120 H HN 0.659 nan 8.280 nan 0.000 0.542 121 E N 2.957 123.035 120.200 -0.203 0.000 2.352 121 E HA 0.415 4.764 4.350 -0.003 0.000 0.280 121 E C -1.813 174.784 176.600 -0.006 0.000 0.930 121 E CA -1.212 55.166 56.400 -0.036 0.000 0.765 121 E CB 1.317 30.984 29.700 -0.056 0.000 1.219 121 E HN 0.451 nan 8.360 nan 0.000 0.434 122 L N 1.506 122.832 121.223 0.170 0.000 2.381 122 L HA 0.722 5.061 4.340 -0.003 0.000 0.274 122 L C -1.025 175.991 176.870 0.243 0.000 0.988 122 L CA -0.535 54.459 54.840 0.256 0.000 0.824 122 L CB 1.764 44.049 42.059 0.377 0.000 1.263 122 L HN 0.517 nan 8.230 nan 0.000 0.410 123 E N 2.874 123.213 120.200 0.232 0.000 2.222 123 E HA 0.591 4.940 4.350 -0.003 0.000 0.267 123 E C -0.834 175.895 176.600 0.215 0.000 0.963 123 E CA -0.710 55.819 56.400 0.215 0.000 0.837 123 E CB 2.077 31.885 29.700 0.180 0.000 1.183 123 E HN 0.780 nan 8.360 nan 0.000 0.403 124 S N 0.087 115.839 115.700 0.086 0.000 2.634 124 S HA 0.568 5.036 4.470 -0.003 0.000 0.296 124 S C -0.565 173.980 174.600 -0.093 0.000 1.104 124 S CA -0.889 57.189 58.200 -0.204 0.000 0.920 124 S CB 2.547 65.392 63.200 -0.592 0.000 1.111 124 S HN 0.558 nan 8.310 nan 0.000 0.493 125 E N 0.128 120.220 120.200 -0.180 0.000 2.293 125 E HA 0.303 4.652 4.350 -0.003 0.000 0.270 125 E C -1.298 175.254 176.600 -0.081 0.000 0.879 125 E CA -0.560 55.786 56.400 -0.089 0.000 0.756 125 E CB 1.980 31.593 29.700 -0.144 0.000 1.208 125 E HN 0.734 nan 8.360 nan 0.000 0.428 126 Q N 2.622 122.426 119.800 0.007 0.000 2.261 126 Q HA 0.411 4.750 4.340 -0.003 0.000 0.252 126 Q C -1.377 174.672 176.000 0.082 0.000 0.915 126 Q CA -0.608 55.211 55.803 0.028 0.000 0.915 126 Q CB 1.353 30.121 28.738 0.049 0.000 1.204 126 Q HN 0.325 nan 8.270 nan 0.000 0.421 127 V N 2.993 122.966 119.914 0.098 0.000 2.448 127 V HA 0.438 4.556 4.120 -0.003 0.000 0.295 127 V C -0.540 175.649 176.094 0.158 0.000 1.025 127 V CA -0.719 61.680 62.300 0.164 0.000 0.859 127 V CB 1.758 33.715 31.823 0.225 0.000 0.988 127 V HN 0.826 nan 8.190 nan 0.000 0.431 128 S N 5.010 120.852 115.700 0.238 0.000 2.638 128 S HA 0.884 5.352 4.470 -0.003 0.000 0.298 128 S C -0.647 174.150 174.600 0.328 0.000 1.111 128 S CA -0.661 57.698 58.200 0.265 0.000 1.027 128 S CB 1.567 64.972 63.200 0.342 0.000 1.064 128 S HN 0.533 nan 8.310 nan 0.000 0.525 129 L N 1.675 123.070 121.223 0.288 0.000 2.445 129 L HA 0.619 4.958 4.340 -0.003 0.000 0.262 129 L C -1.427 175.650 176.870 0.344 0.000 0.974 129 L CA -0.519 54.470 54.840 0.248 0.000 0.822 129 L CB 1.758 43.869 42.059 0.086 0.000 1.339 129 L HN 0.524 nan 8.230 nan 0.000 0.409 130 I N 3.266 124.012 120.570 0.294 0.000 2.468 130 I HA 0.301 4.469 4.170 -0.003 0.000 0.284 130 I C -0.960 175.274 176.117 0.196 0.000 1.038 130 I CA -0.471 61.003 61.300 0.289 0.000 1.083 130 I CB 2.132 40.256 38.000 0.206 0.000 1.223 130 I HN 0.317 nan 8.210 nan 0.000 0.443 131 L N 6.768 128.131 121.223 0.233 0.000 2.292 131 L HA 0.730 5.068 4.340 -0.003 0.000 0.284 131 L C -0.194 176.838 176.870 0.270 0.000 1.065 131 L CA 0.581 55.547 54.840 0.210 0.000 0.806 131 L CB 1.378 43.556 42.059 0.199 0.000 1.175 131 L HN 0.652 nan 8.230 nan 0.000 0.431 132 T N 4.065 118.763 114.554 0.239 0.000 3.767 132 T HA 0.373 4.721 4.350 -0.003 0.000 0.360 132 T C -0.054 174.793 174.700 0.244 0.000 1.181 132 T CA 0.085 62.351 62.100 0.277 0.000 1.110 132 T CB 0.291 69.332 68.868 0.289 0.000 1.201 132 T HN 0.887 nan 8.240 nan 0.000 0.474 133 K N 2.758 123.282 120.400 0.206 0.000 1.795 133 K HA -0.217 4.102 4.320 -0.003 0.000 0.138 133 K C -0.025 176.664 176.600 0.148 0.000 1.027 133 K CA 2.021 58.405 56.287 0.162 0.000 0.303 133 K CB -1.030 31.567 32.500 0.160 0.000 0.699 133 K HN 0.650 nan 8.250 nan 0.000 0.789 134 N N 0.200 118.988 118.700 0.146 0.000 2.328 134 N HA 0.219 4.957 4.740 -0.003 0.000 0.247 134 N C -1.076 174.513 175.510 0.131 0.000 1.165 134 N CA 0.061 53.181 53.050 0.115 0.000 0.873 134 N CB 0.214 38.750 38.487 0.081 0.000 1.125 134 N HN 0.203 nan 8.380 nan 0.000 0.513 135 C N 0.438 119.844 119.300 0.175 0.000 2.456 135 C HA 0.561 5.019 4.460 -0.003 0.000 0.325 135 C C 0.319 175.376 174.990 0.111 0.000 1.217 135 C CA -0.632 58.486 59.018 0.166 0.000 1.687 135 C CB 1.958 29.854 27.740 0.260 0.000 2.270 135 C HN 0.044 nan 8.230 nan 0.000 0.499 136 V N 5.022 124.982 119.914 0.077 0.000 2.304 136 V HA 0.330 4.448 4.120 -0.003 0.000 0.278 136 V C -0.197 175.903 176.094 0.010 0.000 1.018 136 V CA -0.177 62.142 62.300 0.031 0.000 0.814 136 V CB 0.894 32.685 31.823 -0.053 0.000 1.021 136 V HN 0.671 nan 8.190 nan 0.000 0.440 137 L N 5.501 126.682 121.223 -0.070 0.000 2.349 137 L HA 0.593 4.931 4.340 -0.003 0.000 0.275 137 L C -0.071 176.683 176.870 -0.194 0.000 1.115 137 L CA 0.228 54.923 54.840 -0.242 0.000 0.820 137 L CB 1.108 42.980 42.059 -0.311 0.000 1.135 137 L HN 0.641 nan 8.230 nan 0.000 0.445 138 M N 3.613 122.994 119.600 -0.364 0.000 2.464 138 M HA 0.586 5.065 4.480 -0.003 0.000 0.308 138 M C -1.830 174.212 176.300 -0.430 0.000 1.127 138 M CA -0.109 55.079 55.300 -0.188 0.000 0.913 138 M CB 1.759 34.349 32.600 -0.016 0.000 1.689 138 M HN 0.290 nan 8.290 nan 0.000 0.445 139 F N 2.658 122.625 119.950 0.029 0.000 2.539 139 F HA 0.540 5.066 4.527 -0.003 0.000 0.318 139 F C -0.298 175.538 175.800 0.059 0.000 1.135 139 F CA -0.530 57.488 58.000 0.031 0.000 0.915 139 F CB 2.076 41.103 39.000 0.045 0.000 1.176 139 F HN 0.513 nan 8.300 nan 0.000 0.440 140 Q N 1.747 121.664 119.800 0.196 0.000 2.458 140 Q HA 0.350 4.689 4.340 -0.003 0.000 0.282 140 Q C 0.209 176.286 176.000 0.129 0.000 1.106 140 Q CA -0.847 55.045 55.803 0.148 0.000 0.814 140 Q CB 2.979 31.778 28.738 0.101 0.000 1.425 140 Q HN 0.697 nan 8.270 nan 0.000 0.437 141 E N 0.488 120.751 120.200 0.105 0.000 2.102 141 E HA -0.043 4.306 4.350 -0.003 0.000 0.190 141 E C -0.368 176.266 176.600 0.057 0.000 0.971 141 E CA 0.862 57.343 56.400 0.134 0.000 0.821 141 E CB 0.458 30.280 29.700 0.204 0.000 0.777 141 E HN 0.362 nan 8.360 nan 0.000 0.460 142 K N 0.013 120.372 120.400 -0.068 0.000 2.523 142 K HA 0.314 4.633 4.320 -0.003 0.000 0.257 142 K C -0.593 175.966 176.600 -0.069 0.000 0.932 142 K CA -0.784 55.452 56.287 -0.085 0.000 0.812 142 K CB 1.576 33.914 32.500 -0.271 0.000 1.326 142 K HN -0.229 nan 8.250 nan 0.000 0.433 143 I N 1.868 122.418 120.570 -0.034 0.000 2.993 143 I HA 0.093 4.262 4.170 -0.003 0.000 0.301 143 I C 0.667 176.756 176.117 -0.045 0.000 1.229 143 I CA 2.212 63.491 61.300 -0.034 0.000 1.435 143 I CB -0.049 37.936 38.000 -0.024 0.000 1.328 143 I HN 0.961 nan 8.210 nan 0.000 0.584 144 G N 5.774 114.553 108.800 -0.034 0.000 3.445 144 G HA2 0.082 4.040 3.960 -0.003 0.000 0.686 144 G HA3 0.082 4.040 3.960 -0.003 0.000 0.686 144 G C -0.973 173.897 174.900 -0.050 0.000 1.113 144 G CA -0.208 44.866 45.100 -0.043 0.000 0.974 144 G HN 1.009 nan 8.290 nan 0.000 0.492 145 D N -1.010 119.362 120.400 -0.047 0.000 2.664 145 D HA 0.628 5.266 4.640 -0.003 0.000 0.292 145 D C 0.961 177.131 176.300 -0.218 0.000 1.214 145 D CA 0.073 54.009 54.000 -0.107 0.000 0.932 145 D CB 0.968 41.821 40.800 0.089 0.000 1.420 145 D HN 1.258 nan 8.370 nan 0.000 0.471 146 V N -2.314 117.285 119.914 -0.526 0.000 3.647 146 V HA 0.334 4.452 4.120 -0.003 0.000 0.279 146 V C 0.569 176.413 176.094 -0.418 0.000 1.314 146 V CA 0.096 62.113 62.300 -0.470 0.000 1.125 146 V CB -1.185 30.332 31.823 -0.510 0.000 0.907 146 V HN 0.399 nan 8.190 nan 0.000 0.434 147 F N 0.674 120.647 119.950 0.038 0.000 2.797 147 F HA 0.272 4.797 4.527 -0.003 0.000 0.302 147 F C 1.828 177.687 175.800 0.098 0.000 1.130 147 F CA -0.087 57.956 58.000 0.072 0.000 1.387 147 F CB -0.628 38.486 39.000 0.189 0.000 1.107 147 F HN 0.154 nan 8.300 nan 0.000 0.577 148 D N 1.785 122.272 120.400 0.145 0.000 2.106 148 D HA -0.156 4.483 4.640 -0.003 0.000 0.191 148 D C -0.244 176.101 176.300 0.074 0.000 0.997 148 D CA 1.645 55.704 54.000 0.098 0.000 0.834 148 D CB -1.535 39.289 40.800 0.040 0.000 0.956 148 D HN 0.131 nan 8.370 nan 0.000 0.448 149 P HA -0.113 nan 4.420 nan 0.000 0.218 149 P C 1.733 179.048 177.300 0.026 0.000 1.146 149 P CA 0.825 63.944 63.100 0.031 0.000 0.820 149 P CB 0.058 31.767 31.700 0.015 0.000 0.778 150 V N 0.301 120.250 119.914 0.059 0.000 2.453 150 V HA -0.159 3.959 4.120 -0.003 0.000 0.247 150 V C 2.781 178.903 176.094 0.047 0.000 1.048 150 V CA 1.518 63.828 62.300 0.016 0.000 1.049 150 V CB -0.975 30.816 31.823 -0.052 0.000 0.672 150 V HN 0.062 nan 8.190 nan 0.000 0.457 151 R N 0.430 121.022 120.500 0.153 0.000 2.080 151 R HA -0.177 4.162 4.340 -0.003 0.000 0.236 151 R C 2.296 178.485 176.300 -0.185 0.000 1.137 151 R CA 1.795 57.917 56.100 0.037 0.000 0.943 151 R CB -0.559 29.741 30.300 -0.001 0.000 0.846 151 R HN 0.580 nan 8.270 nan 0.000 0.431 152 E N 0.924 121.031 120.200 -0.155 0.000 2.114 152 E HA -0.236 4.112 4.350 -0.003 0.000 0.199 152 E C 1.983 178.442 176.600 -0.233 0.000 1.008 152 E CA 1.257 57.512 56.400 -0.240 0.000 0.810 152 E CB -0.357 29.352 29.700 0.015 0.000 0.739 152 E HN 0.406 nan 8.360 nan 0.000 0.456 153 R N 0.170 120.586 120.500 -0.139 0.000 2.148 153 R HA 0.000 4.339 4.340 -0.003 0.000 0.227 153 R C 2.515 178.666 176.300 -0.247 0.000 1.103 153 R CA 0.829 56.852 56.100 -0.127 0.000 0.983 153 R CB -0.230 30.025 30.300 -0.075 0.000 0.874 153 R HN 0.241 nan 8.270 nan 0.000 0.451 154 I N -0.245 120.104 120.570 -0.368 0.000 2.235 154 I HA -0.172 3.996 4.170 -0.003 0.000 0.241 154 I C 2.655 178.300 176.117 -0.787 0.000 1.085 154 I CA 0.747 61.703 61.300 -0.573 0.000 1.378 154 I CB -0.279 37.344 38.000 -0.629 0.000 1.076 154 I HN 0.023 nan 8.210 nan 0.000 0.415 155 R N 0.646 120.593 120.500 -0.922 0.000 2.115 155 R HA -0.221 4.117 4.340 -0.003 0.000 0.239 155 R C 1.317 177.224 176.300 -0.655 0.000 1.133 155 R CA 2.092 57.493 56.100 -1.164 0.000 0.935 155 R CB -0.231 29.395 30.300 -1.123 0.000 0.853 155 R HN 0.288 nan 8.270 nan 0.000 0.433 156 Y N 0.274 120.447 120.300 -0.212 0.000 2.583 156 Y HA 0.202 4.750 4.550 -0.003 0.000 0.294 156 Y C 0.269 176.117 175.900 -0.087 0.000 1.170 156 Y CA -0.638 57.406 58.100 -0.094 0.000 1.265 156 Y CB -0.723 37.708 38.460 -0.049 0.000 1.119 156 Y HN 0.218 nan 8.280 nan 0.000 0.522 157 N N 1.342 120.010 118.700 -0.054 0.000 2.708 157 N HA -0.261 4.478 4.740 -0.003 0.000 0.251 157 N C -0.234 175.274 175.510 -0.003 0.000 1.017 157 N CA 0.409 53.435 53.050 -0.040 0.000 0.742 157 N CB -0.469 38.032 38.487 0.023 0.000 0.943 157 N HN 0.389 nan 8.380 nan 0.000 0.539 158 R N -0.408 120.089 120.500 -0.004 0.000 2.583 158 R HA 0.527 4.865 4.340 -0.003 0.000 0.268 158 R C 1.700 178.003 176.300 0.005 0.000 1.101 158 R CA -0.028 56.082 56.100 0.017 0.000 1.180 158 R CB -0.075 30.246 30.300 0.035 0.000 1.128 158 R HN 0.313 nan 8.270 nan 0.000 0.568 159 G N 1.048 109.863 108.800 0.025 0.000 2.614 159 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.303 159 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.303 159 G C 0.557 175.461 174.900 0.006 0.000 1.270 159 G CA 0.688 45.810 45.100 0.036 0.000 0.988 159 G HN 0.774 nan 8.290 nan 0.000 0.551 160 I N -2.314 118.245 120.570 -0.018 0.000 4.225 160 I HA 0.522 4.691 4.170 -0.003 0.000 0.327 160 I C 1.966 177.962 176.117 -0.202 0.000 1.422 160 I CA 0.293 61.523 61.300 -0.115 0.000 1.150 160 I CB 0.183 38.076 38.000 -0.178 0.000 1.192 160 I HN 0.528 nan 8.210 nan 0.000 0.440 161 I N 1.841 122.369 120.570 -0.071 0.000 2.248 161 I HA -0.266 3.902 4.170 -0.003 0.000 0.248 161 I C 2.553 178.678 176.117 0.014 0.000 1.107 161 I CA 1.631 62.938 61.300 0.012 0.000 1.373 161 I CB -0.029 38.006 38.000 0.059 0.000 1.055 161 I HN 0.265 nan 8.210 nan 0.000 0.418 162 R N 0.730 121.217 120.500 -0.021 0.000 2.148 162 R HA -0.114 4.225 4.340 -0.003 0.000 0.223 162 R C 2.119 178.497 176.300 0.130 0.000 1.088 162 R CA 1.078 57.242 56.100 0.106 0.000 0.985 162 R CB -0.327 29.998 30.300 0.042 0.000 0.880 162 R HN 0.425 nan 8.270 nan 0.000 0.451 163 K N 0.179 120.587 120.400 0.013 0.000 2.167 163 K HA -0.010 4.308 4.320 -0.003 0.000 0.203 163 K C 0.586 177.165 176.600 -0.035 0.000 1.052 163 K CA 0.893 57.172 56.287 -0.014 0.000 0.956 163 K CB 0.208 32.673 32.500 -0.058 0.000 0.735 163 K HN -0.084 nan 8.250 nan 0.000 0.451 164 K N 0.939 121.280 120.400 -0.099 0.000 2.106 164 K HA 0.270 4.588 4.320 -0.003 0.000 0.246 164 K C 0.208 176.842 176.600 0.057 0.000 0.987 164 K CA -0.432 55.780 56.287 -0.124 0.000 0.904 164 K CB 1.254 33.449 32.500 -0.508 0.000 1.071 164 K HN -0.077 nan 8.250 nan 0.000 0.453 165 R N -0.278 120.268 120.500 0.075 0.000 2.611 165 R HA 0.208 4.546 4.340 -0.003 0.000 0.243 165 R C 1.585 177.977 176.300 0.152 0.000 1.260 165 R CA 0.544 56.700 56.100 0.093 0.000 1.095 165 R CB -0.034 30.312 30.300 0.077 0.000 1.259 165 R HN 0.778 nan 8.270 nan 0.000 0.575 166 A N 0.872 123.757 122.820 0.108 0.000 1.930 166 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 166 A C 1.565 179.250 177.584 0.167 0.000 1.175 166 A CA 1.917 54.026 52.037 0.119 0.000 0.627 166 A CB -0.779 18.275 19.000 0.090 0.000 0.815 166 A HN 0.884 nan 8.150 nan 0.000 0.443 167 D N -1.193 119.324 120.400 0.196 0.000 2.149 167 D HA -0.275 4.363 4.640 -0.003 0.000 0.198 167 D C 1.765 178.237 176.300 0.288 0.000 0.990 167 D CA 1.721 55.876 54.000 0.258 0.000 0.839 167 D CB -0.838 40.125 40.800 0.271 0.000 0.948 167 D HN 0.576 nan 8.370 nan 0.000 0.460 168 Y N 0.723 121.099 120.300 0.126 0.000 2.352 168 Y HA -0.087 4.462 4.550 -0.002 0.000 0.292 168 Y C 2.322 178.273 175.900 0.085 0.000 1.136 168 Y CA 0.879 59.022 58.100 0.071 0.000 1.227 168 Y CB -0.159 38.292 38.460 -0.016 0.000 0.991 168 Y HN 0.017 nan 8.280 nan 0.000 0.545 169 L N -0.237 121.094 121.223 0.180 0.000 2.027 169 L HA -0.141 4.198 4.340 -0.003 0.000 0.206 169 L C 2.192 178.966 176.870 -0.161 0.000 1.074 169 L CA 1.679 56.532 54.840 0.021 0.000 0.745 169 L CB -1.166 40.958 42.059 0.108 0.000 0.898 169 L HN 0.351 nan 8.230 nan 0.000 0.433 170 L N -0.967 120.231 121.223 -0.042 0.000 2.012 170 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 170 L C 2.491 179.323 176.870 -0.064 0.000 1.073 170 L CA 2.329 57.156 54.840 -0.022 0.000 0.748 170 L CB -1.123 41.040 42.059 0.174 0.000 0.891 170 L HN 0.557 nan 8.230 nan 0.000 0.431 171 Y N -0.171 119.985 120.300 -0.241 0.000 2.081 171 Y HA -0.315 4.233 4.550 -0.003 0.000 0.280 171 Y C 2.592 178.222 175.900 -0.450 0.000 1.163 171 Y CA 2.152 59.873 58.100 -0.632 0.000 1.135 171 Y CB -0.972 36.857 38.460 -1.052 0.000 0.970 171 Y HN 0.251 nan 8.280 nan 0.000 0.498 172 S N 0.738 115.928 115.700 -0.850 0.000 2.370 172 S HA -0.189 4.280 4.470 -0.003 0.000 0.226 172 S C 2.045 176.326 174.600 -0.532 0.000 1.033 172 S CA 1.654 59.357 58.200 -0.827 0.000 1.011 172 S CB -0.626 62.293 63.200 -0.468 0.000 0.852 172 S HN 0.503 nan 8.310 nan 0.000 0.457 173 L N 0.835 121.785 121.223 -0.455 0.000 1.994 173 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 173 L C 2.225 179.054 176.870 -0.068 0.000 1.071 173 L CA 1.281 55.919 54.840 -0.337 0.000 0.745 173 L CB -0.648 41.021 42.059 -0.650 0.000 0.892 173 L HN 0.290 nan 8.230 nan 0.000 0.431 174 I N 0.071 120.564 120.570 -0.128 0.000 2.226 174 I HA -0.320 3.849 4.170 -0.003 0.000 0.245 174 I C 2.219 178.310 176.117 -0.042 0.000 1.100 174 I CA 1.687 62.984 61.300 -0.004 0.000 1.374 174 I CB -0.405 37.629 38.000 0.057 0.000 1.057 174 I HN 0.323 nan 8.210 nan 0.000 0.413 175 D N 0.944 121.185 120.400 -0.266 0.000 2.144 175 D HA -0.182 4.457 4.640 -0.003 0.000 0.199 175 D C 2.161 178.413 176.300 -0.080 0.000 0.984 175 D CA 1.391 55.259 54.000 -0.221 0.000 0.834 175 D CB 0.103 40.564 40.800 -0.564 0.000 0.955 175 D HN 0.320 nan 8.370 nan 0.000 0.465 176 A N 0.012 122.785 122.820 -0.078 0.000 1.930 176 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 176 A C 2.263 179.827 177.584 -0.032 0.000 1.175 176 A CA 1.103 53.123 52.037 -0.028 0.000 0.627 176 A CB -0.789 18.231 19.000 0.033 0.000 0.815 176 A HN 0.432 nan 8.150 nan 0.000 0.443 177 L N -0.645 120.600 121.223 0.036 0.000 2.131 177 L HA -0.043 4.295 4.340 -0.003 0.000 0.206 177 L C 2.306 179.273 176.870 0.161 0.000 1.087 177 L CA 0.904 55.760 54.840 0.027 0.000 0.767 177 L CB -0.073 42.085 42.059 0.165 0.000 0.917 177 L HN 0.175 nan 8.230 nan 0.000 0.441 178 V N 0.067 120.084 119.914 0.171 0.000 2.307 178 V HA -0.283 3.835 4.120 -0.003 0.000 0.245 178 V C 2.129 178.306 176.094 0.139 0.000 1.045 178 V CA 1.987 64.400 62.300 0.188 0.000 1.024 178 V CB -0.670 31.209 31.823 0.093 0.000 0.651 178 V HN 0.464 nan 8.190 nan 0.000 0.449 179 D N -0.017 120.454 120.400 0.118 0.000 2.172 179 D HA -0.233 4.406 4.640 -0.003 0.000 0.196 179 D C 1.891 178.284 176.300 0.155 0.000 0.999 179 D CA 1.758 55.868 54.000 0.185 0.000 0.856 179 D CB -0.386 40.495 40.800 0.135 0.000 0.934 179 D HN 0.510 nan 8.370 nan 0.000 0.453 180 D N -1.034 119.401 120.400 0.058 0.000 2.218 180 D HA -0.178 4.461 4.640 -0.003 0.000 0.204 180 D C 1.571 177.847 176.300 -0.040 0.000 0.976 180 D CA 0.744 54.731 54.000 -0.023 0.000 0.853 180 D CB -0.179 40.535 40.800 -0.143 0.000 0.939 180 D HN 0.289 nan 8.370 nan 0.000 0.481 181 Y N -0.944 119.292 120.300 -0.107 0.000 2.483 181 Y HA -0.072 4.476 4.550 -0.004 0.000 0.291 181 Y C 1.813 177.616 175.900 -0.162 0.000 1.143 181 Y CA 0.703 58.714 58.100 -0.149 0.000 1.289 181 Y CB -0.376 37.939 38.460 -0.242 0.000 0.983 181 Y HN 0.074 nan 8.280 nan 0.000 0.556 182 F N -1.636 118.386 119.950 0.121 0.000 2.128 182 F HA -0.210 4.315 4.527 -0.003 0.000 0.295 182 F C 2.276 178.096 175.800 0.034 0.000 1.100 182 F CA 0.826 58.858 58.000 0.052 0.000 1.260 182 F CB -0.758 38.238 39.000 -0.005 0.000 1.009 182 F HN -0.243 nan 8.300 nan 0.000 0.476 183 V N 0.688 120.722 119.914 0.199 0.000 2.231 183 V HA -0.362 3.756 4.120 -0.003 0.000 0.250 183 V C 2.320 178.459 176.094 0.075 0.000 1.058 183 V CA 2.152 64.513 62.300 0.102 0.000 1.022 183 V CB -0.878 30.976 31.823 0.052 0.000 0.640 183 V HN 0.344 nan 8.190 nan 0.000 0.445 184 L N -0.634 120.612 121.223 0.038 0.000 2.079 184 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 184 L C 2.163 179.035 176.870 0.004 0.000 1.081 184 L CA 1.819 56.658 54.840 -0.002 0.000 0.752 184 L CB -0.449 41.570 42.059 -0.066 0.000 0.896 184 L HN 0.232 nan 8.230 nan 0.000 0.433 185 L N -0.853 120.424 121.223 0.090 0.000 2.141 185 L HA -0.166 4.173 4.340 -0.003 0.000 0.209 185 L C 2.513 179.489 176.870 0.177 0.000 1.094 185 L CA 1.212 56.165 54.840 0.188 0.000 0.763 185 L CB -0.570 41.631 42.059 0.236 0.000 0.908 185 L HN 0.372 nan 8.230 nan 0.000 0.437 186 E N 0.432 120.711 120.200 0.132 0.000 2.031 186 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 186 E C 2.166 178.778 176.600 0.021 0.000 0.994 186 E CA 1.277 57.729 56.400 0.087 0.000 0.800 186 E CB -0.019 29.729 29.700 0.080 0.000 0.752 186 E HN 0.429 nan 8.360 nan 0.000 0.447 187 K N 0.432 120.839 120.400 0.013 0.000 2.103 187 K HA -0.155 4.164 4.320 -0.003 0.000 0.207 187 K C 2.137 178.668 176.600 -0.115 0.000 1.048 187 K CA 1.091 57.380 56.287 0.004 0.000 0.930 187 K CB -0.168 32.382 32.500 0.084 0.000 0.716 187 K HN 0.135 nan 8.250 nan 0.000 0.444 188 I N 1.055 121.481 120.570 -0.239 0.000 2.394 188 I HA -0.232 3.936 4.170 -0.003 0.000 0.251 188 I C 2.063 177.908 176.117 -0.452 0.000 1.136 188 I CA 1.110 62.171 61.300 -0.397 0.000 1.425 188 I CB -0.128 37.641 38.000 -0.385 0.000 1.079 188 I HN 0.137 nan 8.210 nan 0.000 0.425 189 D N 0.845 121.017 120.400 -0.381 0.000 2.178 189 D HA -0.213 4.425 4.640 -0.003 0.000 0.201 189 D C 1.680 177.841 176.300 -0.231 0.000 0.980 189 D CA 1.298 55.055 54.000 -0.405 0.000 0.842 189 D CB 0.022 40.749 40.800 -0.121 0.000 0.948 189 D HN 0.240 nan 8.370 nan 0.000 0.472 190 D N 0.342 120.661 120.400 -0.134 0.000 2.097 190 D HA -0.137 4.501 4.640 -0.003 0.000 0.195 190 D C 1.968 178.221 176.300 -0.079 0.000 0.989 190 D CA 0.746 54.703 54.000 -0.072 0.000 0.827 190 D CB -0.275 40.516 40.800 -0.015 0.000 0.966 190 D HN 0.344 nan 8.370 nan 0.000 0.456 191 E N 0.553 120.696 120.200 -0.094 0.000 2.085 191 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 191 E C 2.505 179.018 176.600 -0.146 0.000 0.994 191 E CA 0.324 56.667 56.400 -0.093 0.000 0.801 191 E CB -0.206 29.448 29.700 -0.077 0.000 0.743 191 E HN 0.410 nan 8.360 nan 0.000 0.453 192 I N 1.467 121.906 120.570 -0.218 0.000 2.179 192 I HA -0.273 3.896 4.170 -0.003 0.000 0.242 192 I C 1.899 177.936 176.117 -0.134 0.000 1.088 192 I CA 1.256 62.427 61.300 -0.215 0.000 1.357 192 I CB -0.255 37.538 38.000 -0.344 0.000 1.051 192 I HN -0.043 nan 8.210 nan 0.000 0.409 193 D N 0.393 120.723 120.400 -0.117 0.000 2.144 193 D HA -0.130 4.509 4.640 -0.003 0.000 0.199 193 D C 2.313 178.584 176.300 -0.049 0.000 0.984 193 D CA 1.003 54.962 54.000 -0.068 0.000 0.834 193 D CB -0.262 40.507 40.800 -0.053 0.000 0.955 193 D HN 0.108 nan 8.370 nan 0.000 0.465 194 V N 0.557 120.440 119.914 -0.051 0.000 2.358 194 V HA -0.184 3.934 4.120 -0.003 0.000 0.246 194 V C 2.342 178.410 176.094 -0.043 0.000 1.047 194 V CA 0.977 63.255 62.300 -0.037 0.000 1.035 194 V CB -0.242 31.562 31.823 -0.031 0.000 0.658 194 V HN 0.146 nan 8.190 nan 0.000 0.452 195 L N 0.645 121.829 121.223 -0.066 0.000 2.156 195 L HA -0.102 4.237 4.340 -0.003 0.000 0.208 195 L C 2.430 179.281 176.870 -0.031 0.000 1.095 195 L CA 1.826 56.629 54.840 -0.062 0.000 0.770 195 L CB -0.599 41.404 42.059 -0.092 0.000 0.914 195 L HN 0.618 nan 8.230 nan 0.000 0.439 196 E N -2.079 118.102 120.200 -0.031 0.000 2.502 196 E HA -0.094 4.255 4.350 -0.003 0.000 0.194 196 E C 1.148 177.747 176.600 -0.001 0.000 1.062 196 E CA 0.189 56.583 56.400 -0.011 0.000 0.867 196 E CB 0.021 29.711 29.700 -0.016 0.000 0.888 196 E HN 0.424 nan 8.360 nan 0.000 0.510 197 E N 1.755 121.953 120.200 -0.004 0.000 2.022 197 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 197 E C 1.929 178.539 176.600 0.016 0.000 0.973 197 E CA 0.696 57.098 56.400 0.003 0.000 0.816 197 E CB -0.153 29.546 29.700 -0.001 0.000 0.781 197 E HN 0.289 nan 8.360 nan 0.000 0.456 198 E N 1.114 121.325 120.200 0.019 0.000 2.187 198 E HA -0.141 4.208 4.350 -0.003 0.000 0.199 198 E C 2.307 178.958 176.600 0.085 0.000 1.004 198 E CA 0.582 57.006 56.400 0.041 0.000 0.813 198 E CB -0.581 29.137 29.700 0.030 0.000 0.736 198 E HN 0.050 nan 8.360 nan 0.000 0.468 199 V N 1.273 121.241 119.914 0.090 0.000 2.270 199 V HA -0.232 3.887 4.120 -0.003 0.000 0.245 199 V C 2.089 178.237 176.094 0.090 0.000 1.043 199 V CA 1.990 64.389 62.300 0.165 0.000 1.014 199 V CB -0.441 31.460 31.823 0.130 0.000 0.645 199 V HN 0.250 nan 8.190 nan 0.000 0.447 200 L N -2.440 118.805 121.223 0.036 0.000 2.653 200 L HA 0.403 4.742 4.340 -0.003 0.000 0.231 200 L C 1.206 178.070 176.870 -0.010 0.000 1.153 200 L CA 0.996 55.835 54.840 -0.001 0.000 0.933 200 L CB -0.240 41.819 42.059 -0.001 0.000 1.175 200 L HN 0.210 nan 8.230 nan 0.000 0.473 201 E N -0.233 119.969 120.200 0.003 0.000 3.001 201 E HA 0.177 4.525 4.350 -0.003 0.000 0.211 201 E C 0.755 177.358 176.600 0.005 0.000 1.026 201 E CA -0.176 56.223 56.400 -0.001 0.000 1.614 201 E CB 0.525 30.226 29.700 0.002 0.000 1.672 201 E HN 0.242 nan 8.360 nan 0.000 0.869 202 R N 1.921 122.436 120.500 0.024 0.000 3.311 202 R HA 0.228 4.567 4.340 -0.003 0.000 0.332 202 R C -2.671 173.667 176.300 0.063 0.000 1.317 202 R CA -1.959 54.160 56.100 0.033 0.000 1.192 202 R CB 0.136 30.455 30.300 0.032 0.000 1.454 202 R HN -0.102 nan 8.270 nan 0.000 0.605 203 P HA -0.045 nan 4.420 nan 0.000 0.260 203 P C -0.975 176.407 177.300 0.136 0.000 1.172 203 P CA 0.574 63.725 63.100 0.085 0.000 0.760 203 P CB 0.697 32.312 31.700 -0.142 0.000 0.773 204 E N 1.583 121.948 120.200 0.275 0.000 2.416 204 E HA 0.128 4.477 4.350 -0.003 0.000 0.280 204 E C 0.249 176.931 176.600 0.136 0.000 1.055 204 E CA -0.779 55.714 56.400 0.156 0.000 0.825 204 E CB 1.058 30.814 29.700 0.092 0.000 1.312 204 E HN 0.096 nan 8.360 nan 0.000 0.452 205 K N 0.825 121.266 120.400 0.069 0.000 2.062 205 K HA -0.137 4.182 4.320 -0.003 0.000 0.205 205 K C 1.479 178.070 176.600 -0.016 0.000 1.051 205 K CA 1.999 58.300 56.287 0.025 0.000 0.941 205 K CB 0.123 32.636 32.500 0.021 0.000 0.719 205 K HN 0.432 nan 8.250 nan 0.000 0.440 206 E N -0.523 119.676 120.200 -0.002 0.000 2.358 206 E HA -0.054 4.294 4.350 -0.003 0.000 0.195 206 E C 1.564 178.144 176.600 -0.033 0.000 1.010 206 E CA 1.204 57.598 56.400 -0.010 0.000 0.856 206 E CB -0.321 29.386 29.700 0.012 0.000 0.795 206 E HN 0.002 nan 8.360 nan 0.000 0.504 207 T N 0.171 114.702 114.554 -0.038 0.000 2.720 207 T HA -0.121 4.227 4.350 -0.003 0.000 0.268 207 T C 1.741 176.334 174.700 -0.178 0.000 1.037 207 T CA 1.554 63.610 62.100 -0.073 0.000 1.144 207 T CB -0.290 68.581 68.868 0.004 0.000 0.864 207 T HN 0.092 nan 8.240 nan 0.000 0.444 208 V N 1.016 120.761 119.914 -0.281 0.000 2.427 208 V HA -0.189 3.930 4.120 -0.003 0.000 0.248 208 V C 2.557 178.562 176.094 -0.149 0.000 1.051 208 V CA 1.629 63.732 62.300 -0.329 0.000 1.048 208 V CB -0.602 30.983 31.823 -0.397 0.000 0.666 208 V HN 0.483 nan 8.190 nan 0.000 0.456 209 Q N -0.332 119.413 119.800 -0.092 0.000 2.045 209 Q HA -0.245 4.094 4.340 -0.003 0.000 0.206 209 Q C 2.508 178.509 176.000 0.001 0.000 0.991 209 Q CA 2.086 57.875 55.803 -0.023 0.000 0.851 209 Q CB -0.184 28.550 28.738 -0.006 0.000 0.911 209 Q HN 0.551 nan 8.270 nan 0.000 0.418 210 R N -0.679 119.795 120.500 -0.042 0.000 2.120 210 R HA -0.087 4.251 4.340 -0.003 0.000 0.234 210 R C 2.328 178.580 176.300 -0.079 0.000 1.123 210 R CA 1.542 57.593 56.100 -0.080 0.000 0.975 210 R CB -0.276 29.915 30.300 -0.182 0.000 0.866 210 R HN 0.263 nan 8.270 nan 0.000 0.446 211 T N -0.212 114.297 114.554 -0.074 0.000 2.614 211 T HA -0.216 4.132 4.350 -0.003 0.000 0.263 211 T C 1.567 176.257 174.700 -0.016 0.000 1.055 211 T CA 1.821 63.884 62.100 -0.063 0.000 1.162 211 T CB -0.516 68.304 68.868 -0.080 0.000 0.863 211 T HN 0.386 nan 8.240 nan 0.000 0.414 212 H N 1.110 120.131 119.070 -0.082 0.000 2.321 212 H HA -0.107 4.444 4.556 -0.009 0.000 0.295 212 H C 2.506 177.812 175.328 -0.036 0.000 1.102 212 H CA 1.879 57.894 56.048 -0.056 0.000 1.266 212 H CB -0.281 29.448 29.762 -0.054 0.000 1.363 212 H HN 0.118 nan 8.280 nan 0.000 0.492 213 Q N -0.307 119.485 119.800 -0.013 0.000 2.152 213 Q HA -0.137 4.201 4.340 -0.003 0.000 0.206 213 Q C 2.499 178.463 176.000 -0.059 0.000 0.985 213 Q CA 1.534 57.317 55.803 -0.033 0.000 0.863 213 Q CB -0.536 28.228 28.738 0.043 0.000 0.904 213 Q HN 0.484 nan 8.270 nan 0.000 0.422 214 L N 0.704 121.885 121.223 -0.069 0.000 2.095 214 L HA -0.062 4.277 4.340 -0.003 0.000 0.204 214 L C 2.269 179.075 176.870 -0.108 0.000 1.080 214 L CA 1.687 56.481 54.840 -0.077 0.000 0.759 214 L CB -0.443 41.556 42.059 -0.100 0.000 0.914 214 L HN 0.010 nan 8.230 nan 0.000 0.439 215 K N -0.421 119.901 120.400 -0.130 0.000 2.020 215 K HA -0.238 4.080 4.320 -0.003 0.000 0.212 215 K C 2.308 178.806 176.600 -0.170 0.000 1.050 215 K CA 1.911 58.113 56.287 -0.141 0.000 0.929 215 K CB -0.135 32.280 32.500 -0.142 0.000 0.714 215 K HN 0.280 nan 8.250 nan 0.000 0.443 216 R N 0.363 120.711 120.500 -0.253 0.000 2.096 216 R HA -0.159 4.179 4.340 -0.003 0.000 0.240 216 R C 2.137 178.373 176.300 -0.107 0.000 1.139 216 R CA 2.215 58.193 56.100 -0.203 0.000 0.952 216 R CB -0.490 29.671 30.300 -0.232 0.000 0.854 216 R HN 0.435 nan 8.270 nan 0.000 0.436 217 N N 0.045 118.697 118.700 -0.081 0.000 2.166 217 N HA -0.165 4.573 4.740 -0.003 0.000 0.186 217 N C 1.483 176.933 175.510 -0.099 0.000 1.019 217 N CA 0.605 53.623 53.050 -0.053 0.000 0.856 217 N CB -0.037 38.442 38.487 -0.012 0.000 0.993 217 N HN 0.014 nan 8.380 nan 0.000 0.426 218 L N 0.735 121.897 121.223 -0.103 0.000 2.093 218 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 218 L C 2.083 178.888 176.870 -0.108 0.000 1.085 218 L CA 1.104 55.887 54.840 -0.096 0.000 0.755 218 L CB -0.658 41.363 42.059 -0.063 0.000 0.904 218 L HN 0.031 nan 8.230 nan 0.000 0.435 219 V N -0.725 119.126 119.914 -0.105 0.000 2.307 219 V HA -0.286 3.833 4.120 -0.003 0.000 0.245 219 V C 2.505 178.552 176.094 -0.078 0.000 1.045 219 V CA 1.751 63.988 62.300 -0.105 0.000 1.024 219 V CB -0.522 31.245 31.823 -0.093 0.000 0.651 219 V HN 0.508 nan 8.190 nan 0.000 0.449 220 E N -0.258 119.914 120.200 -0.046 0.000 2.118 220 E HA -0.272 4.077 4.350 -0.003 0.000 0.195 220 E C 2.173 178.775 176.600 0.003 0.000 0.992 220 E CA 1.402 57.811 56.400 0.014 0.000 0.804 220 E CB -0.086 29.646 29.700 0.054 0.000 0.741 220 E HN 0.406 nan 8.360 nan 0.000 0.458 221 L N 1.109 122.261 121.223 -0.118 0.000 2.056 221 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 221 L C 2.539 179.355 176.870 -0.091 0.000 1.078 221 L CA 1.822 56.535 54.840 -0.211 0.000 0.749 221 L CB -0.559 41.344 42.059 -0.261 0.000 0.901 221 L HN 0.046 nan 8.230 nan 0.000 0.433 222 R N -0.177 120.248 120.500 -0.124 0.000 2.081 222 R HA -0.206 4.133 4.340 -0.003 0.000 0.235 222 R C 2.211 178.441 176.300 -0.117 0.000 1.131 222 R CA 1.630 57.613 56.100 -0.196 0.000 0.960 222 R CB -0.514 29.590 30.300 -0.327 0.000 0.856 222 R HN 0.071 nan 8.270 nan 0.000 0.436 223 K N -0.330 120.042 120.400 -0.047 0.000 2.160 223 K HA -0.074 4.245 4.320 -0.003 0.000 0.206 223 K C 1.425 178.099 176.600 0.124 0.000 1.047 223 K CA 2.264 58.574 56.287 0.037 0.000 0.930 223 K CB -0.414 32.119 32.500 0.055 0.000 0.720 223 K HN 0.395 nan 8.250 nan 0.000 0.450 224 T N -0.362 114.296 114.554 0.174 0.000 3.010 224 T HA 0.173 4.521 4.350 -0.003 0.000 0.252 224 T C 1.795 176.605 174.700 0.183 0.000 1.047 224 T CA 0.713 62.961 62.100 0.246 0.000 1.140 224 T CB -0.024 69.141 68.868 0.495 0.000 0.885 224 T HN 0.059 nan 8.240 nan 0.000 0.464 225 I N -0.308 120.343 120.570 0.134 0.000 2.252 225 I HA -0.117 4.052 4.170 -0.003 0.000 0.245 225 I C 2.166 178.397 176.117 0.190 0.000 1.102 225 I CA 1.115 62.449 61.300 0.056 0.000 1.385 225 I CB -0.137 37.856 38.000 -0.011 0.000 1.064 225 I HN 0.270 nan 8.210 nan 0.000 0.414 226 W N 1.791 123.073 121.300 -0.030 0.000 2.379 226 W HA -0.077 4.591 4.660 0.013 0.000 0.307 226 W C -0.294 176.225 176.519 0.000 0.000 1.200 226 W CA 0.821 58.156 57.345 -0.017 0.000 1.297 226 W CB -2.216 27.240 29.460 -0.007 0.000 1.140 226 W HN 0.139 nan 8.180 nan 0.000 0.507 227 P HA -0.150 nan 4.420 nan 0.000 0.219 227 P C 1.979 179.318 177.300 0.065 0.000 1.150 227 P CA 1.210 64.376 63.100 0.109 0.000 0.814 227 P CB -0.256 31.506 31.700 0.103 0.000 0.787 228 L N 0.202 121.464 121.223 0.065 0.000 2.043 228 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 228 L C 2.826 179.714 176.870 0.030 0.000 1.075 228 L CA 1.815 56.668 54.840 0.020 0.000 0.752 228 L CB -0.655 41.371 42.059 -0.054 0.000 0.891 228 L HN -0.199 nan 8.230 nan 0.000 0.432 229 R N -0.744 119.778 120.500 0.037 0.000 2.120 229 R HA -0.160 4.179 4.340 -0.003 0.000 0.234 229 R C 1.981 178.347 176.300 0.109 0.000 1.123 229 R CA 1.348 57.495 56.100 0.080 0.000 0.975 229 R CB -0.099 30.203 30.300 0.004 0.000 0.866 229 R HN 0.442 nan 8.270 nan 0.000 0.446 230 E N -0.025 120.199 120.200 0.039 0.000 2.158 230 E HA -0.071 4.277 4.350 -0.003 0.000 0.191 230 E C 2.033 178.634 176.600 0.001 0.000 0.982 230 E CA 0.553 56.960 56.400 0.011 0.000 0.823 230 E CB 0.004 29.699 29.700 -0.009 0.000 0.766 230 E HN 0.121 nan 8.360 nan 0.000 0.468 231 V N 1.254 121.173 119.914 0.008 0.000 2.255 231 V HA -0.253 3.866 4.120 -0.003 0.000 0.247 231 V C 2.471 178.572 176.094 0.012 0.000 1.051 231 V CA 1.517 63.811 62.300 -0.011 0.000 1.018 231 V CB -0.419 31.398 31.823 -0.009 0.000 0.641 231 V HN 0.187 nan 8.190 nan 0.000 0.445 232 L N -0.433 120.831 121.223 0.069 0.000 2.291 232 L HA -0.065 4.273 4.340 -0.003 0.000 0.214 232 L C 2.582 179.402 176.870 -0.084 0.000 1.120 232 L CA 1.342 56.250 54.840 0.113 0.000 0.799 232 L CB -0.363 41.850 42.059 0.256 0.000 0.925 232 L HN 0.323 nan 8.230 nan 0.000 0.446 233 S N -1.412 114.160 115.700 -0.212 0.000 2.371 233 S HA -0.181 4.287 4.470 -0.003 0.000 0.224 233 S C 2.308 176.756 174.600 -0.252 0.000 1.029 233 S CA 1.668 59.543 58.200 -0.542 0.000 0.978 233 S CB -0.064 62.988 63.200 -0.246 0.000 0.833 233 S HN 0.395 nan 8.310 nan 0.000 0.466 234 S N 0.715 116.353 115.700 -0.103 0.000 2.356 234 S HA 0.001 4.469 4.470 -0.003 0.000 0.223 234 S C 1.748 176.362 174.600 0.022 0.000 1.032 234 S CA 0.975 59.167 58.200 -0.013 0.000 1.005 234 S CB -0.472 62.765 63.200 0.062 0.000 0.867 234 S HN 0.391 nan 8.310 nan 0.000 0.449 235 L N 0.850 122.078 121.223 0.009 0.000 2.127 235 L HA -0.045 4.293 4.340 -0.003 0.000 0.211 235 L C 2.020 178.788 176.870 -0.170 0.000 1.089 235 L CA 1.694 56.478 54.840 -0.094 0.000 0.757 235 L CB -1.459 40.440 42.059 -0.265 0.000 0.899 235 L HN 0.527 nan 8.230 nan 0.000 0.434 236 Y N 0.529 120.704 120.300 -0.207 0.000 2.153 236 Y HA -0.030 4.518 4.550 -0.003 0.000 0.289 236 Y C 1.653 177.463 175.900 -0.151 0.000 1.119 236 Y CA 1.051 59.059 58.100 -0.153 0.000 1.116 236 Y CB -0.143 38.197 38.460 -0.201 0.000 1.004 236 Y HN -0.051 nan 8.280 nan 0.000 0.501 237 R N 1.808 121.937 120.500 -0.618 0.000 3.956 237 R HA 0.188 4.527 4.340 -0.003 0.000 0.237 237 R C -0.998 175.086 176.300 -0.359 0.000 1.552 237 R CA 0.301 56.030 56.100 -0.618 0.000 1.529 237 R CB -0.119 29.874 30.300 -0.512 0.000 1.376 237 R HN 0.516 nan 8.270 nan 0.000 0.733 238 D N -1.293 118.905 120.400 -0.336 0.000 2.206 238 D HA 0.007 4.646 4.640 -0.003 0.000 0.074 238 D C -1.220 174.873 176.300 -0.346 0.000 1.416 238 D CA 0.846 54.637 54.000 -0.348 0.000 1.233 238 D CB 0.858 41.411 40.800 -0.412 0.000 2.663 238 D HN -0.041 nan 8.370 nan 0.000 0.197 239 V N -0.490 119.188 119.914 -0.394 0.000 3.365 239 V HA -0.044 4.075 4.120 -0.003 0.000 0.467 239 V C -2.664 173.286 176.094 -0.239 0.000 0.682 239 V CA 0.126 62.268 62.300 -0.264 0.000 1.992 239 V CB -1.545 30.184 31.823 -0.157 0.000 2.445 239 V HN 0.424 nan 8.190 nan 0.000 0.497 240 P HA 0.492 nan 4.420 nan 0.000 0.268 240 P C -2.086 175.204 177.300 -0.018 0.000 1.272 240 P CA 0.946 63.977 63.100 -0.115 0.000 0.773 240 P CB -0.392 31.232 31.700 -0.127 0.000 1.799 241 P HA 0.190 nan 4.420 nan 0.000 0.238 241 P C -0.732 176.629 177.300 0.101 0.000 1.714 241 P CA 0.517 63.663 63.100 0.077 0.000 0.908 241 P CB -0.741 31.025 31.700 0.110 0.000 1.893 242 L N 2.229 123.499 121.223 0.078 0.000 2.337 242 L HA 0.388 4.727 4.340 -0.003 0.000 0.269 242 L C 1.055 177.995 176.870 0.116 0.000 1.018 242 L CA -1.348 53.565 54.840 0.122 0.000 0.876 242 L CB 1.219 43.326 42.059 0.079 0.000 1.236 242 L HN 0.090 nan 8.230 nan 0.000 0.436 243 I N -0.039 120.610 120.570 0.131 0.000 3.045 243 I HA -0.114 4.054 4.170 -0.003 0.000 0.306 243 I C 0.666 176.850 176.117 0.112 0.000 1.232 243 I CA 0.086 61.449 61.300 0.105 0.000 1.415 243 I CB 0.456 38.515 38.000 0.099 0.000 1.364 243 I HN 0.608 nan 8.210 nan 0.000 0.538 244 E N 6.409 126.654 120.200 0.074 0.000 2.993 244 E HA -0.001 4.348 4.350 -0.003 0.000 0.408 244 E C 0.315 176.967 176.600 0.086 0.000 0.684 244 E CA 0.767 57.205 56.400 0.064 0.000 2.506 244 E CB -0.049 29.664 29.700 0.022 0.000 1.463 244 E HN 0.601 nan 8.360 nan 0.000 0.530 245 K N 1.874 122.309 120.400 0.059 0.000 2.591 245 K HA -0.104 4.214 4.320 -0.003 0.000 0.222 245 K C -0.090 176.558 176.600 0.081 0.000 1.070 245 K CA 0.566 56.891 56.287 0.062 0.000 1.187 245 K CB -0.205 32.317 32.500 0.037 0.000 1.124 245 K HN 0.267 nan 8.250 nan 0.000 0.243 246 E N -0.966 119.307 120.200 0.123 0.000 3.575 246 E HA 0.004 4.353 4.350 -0.003 0.000 0.263 246 E C 0.963 177.723 176.600 0.266 0.000 1.230 246 E CA 0.482 56.975 56.400 0.156 0.000 1.875 246 E CB 0.269 30.044 29.700 0.126 0.000 1.961 246 E HN 0.169 nan 8.360 nan 0.000 0.904 247 T N 1.258 115.979 114.554 0.278 0.000 3.022 247 T HA 0.128 4.477 4.350 -0.003 0.000 0.250 247 T C 1.915 176.841 174.700 0.378 0.000 1.060 247 T CA 0.332 62.650 62.100 0.364 0.000 1.013 247 T CB 0.648 69.719 68.868 0.339 0.000 0.982 247 T HN -0.127 nan 8.240 nan 0.000 0.508 248 V N 3.165 123.260 119.914 0.303 0.000 2.287 248 V HA -0.134 3.985 4.120 -0.003 0.000 0.248 248 V C -0.333 175.913 176.094 0.253 0.000 1.053 248 V CA 1.874 64.359 62.300 0.308 0.000 1.027 248 V CB -1.405 30.538 31.823 0.199 0.000 0.646 248 V HN 0.340 nan 8.190 nan 0.000 0.447 249 P HA -0.205 nan 4.420 nan 0.000 0.217 249 P C 1.290 178.442 177.300 -0.246 0.000 1.151 249 P CA 1.890 64.925 63.100 -0.109 0.000 0.849 249 P CB -0.169 31.373 31.700 -0.263 0.000 0.787 250 Y N -1.881 118.309 120.300 -0.182 0.000 2.220 250 Y HA -0.064 4.484 4.550 -0.003 0.000 0.291 250 Y C 2.495 178.158 175.900 -0.395 0.000 1.129 250 Y CA 0.919 58.701 58.100 -0.531 0.000 1.161 250 Y CB -1.434 36.268 38.460 -1.263 0.000 0.997 250 Y HN -0.175 nan 8.280 nan 0.000 0.522 251 F N 0.001 119.962 119.950 0.020 0.000 2.161 251 F HA -0.220 4.305 4.527 -0.003 0.000 0.300 251 F C 2.615 178.461 175.800 0.076 0.000 1.089 251 F CA 1.545 59.638 58.000 0.155 0.000 1.282 251 F CB -0.329 38.784 39.000 0.189 0.000 1.010 251 F HN -0.093 nan 8.300 nan 0.000 0.485 252 R N 0.464 121.025 120.500 0.103 0.000 2.120 252 R HA -0.209 4.130 4.340 -0.003 0.000 0.234 252 R C 1.796 178.015 176.300 -0.134 0.000 1.123 252 R CA 1.995 57.956 56.100 -0.233 0.000 0.975 252 R CB -0.489 29.565 30.300 -0.410 0.000 0.866 252 R HN 0.289 nan 8.270 nan 0.000 0.446 253 D N -0.754 119.579 120.400 -0.112 0.000 2.183 253 D HA -0.097 4.541 4.640 -0.003 0.000 0.203 253 D C 1.698 177.835 176.300 -0.271 0.000 0.969 253 D CA 0.959 54.841 54.000 -0.196 0.000 0.842 253 D CB 0.332 41.054 40.800 -0.129 0.000 0.957 253 D HN 0.114 nan 8.370 nan 0.000 0.484 254 V N 0.205 120.122 119.914 0.004 0.000 2.453 254 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 254 V C 2.110 178.260 176.094 0.094 0.000 1.048 254 V CA 1.257 63.612 62.300 0.093 0.000 1.049 254 V CB -1.045 30.914 31.823 0.227 0.000 0.672 254 V HN 0.259 nan 8.190 nan 0.000 0.457 255 Y N 2.060 122.335 120.300 -0.041 0.000 2.114 255 Y HA -0.267 4.281 4.550 -0.003 0.000 0.282 255 Y C 2.346 178.188 175.900 -0.097 0.000 1.165 255 Y CA 1.761 59.824 58.100 -0.061 0.000 1.148 255 Y CB -0.686 37.695 38.460 -0.131 0.000 0.972 255 Y HN 0.326 nan 8.280 nan 0.000 0.504 256 D N -0.854 119.358 120.400 -0.312 0.000 2.092 256 D HA -0.213 4.425 4.640 -0.003 0.000 0.193 256 D C 2.090 178.299 176.300 -0.153 0.000 0.994 256 D CA 1.892 55.686 54.000 -0.344 0.000 0.828 256 D CB -0.564 40.061 40.800 -0.291 0.000 0.963 256 D HN 0.492 nan 8.370 nan 0.000 0.450 257 H N 0.297 119.378 119.070 0.018 0.000 2.353 257 H HA -0.090 4.464 4.556 -0.003 0.000 0.298 257 H C 2.268 177.577 175.328 -0.032 0.000 1.103 257 H CA 1.318 57.445 56.048 0.131 0.000 1.293 257 H CB -0.922 28.985 29.762 0.242 0.000 1.372 257 H HN 0.109 nan 8.280 nan 0.000 0.501 258 T N 0.728 115.295 114.554 0.022 0.000 2.746 258 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 258 T C 2.292 176.928 174.700 -0.107 0.000 1.039 258 T CA 1.009 63.070 62.100 -0.065 0.000 1.142 258 T CB -0.238 68.640 68.868 0.016 0.000 0.866 258 T HN 0.215 nan 8.240 nan 0.000 0.444 259 I N 0.605 121.069 120.570 -0.176 0.000 2.353 259 I HA -0.141 4.027 4.170 -0.003 0.000 0.248 259 I C 2.653 178.718 176.117 -0.087 0.000 1.119 259 I CA 1.217 62.405 61.300 -0.187 0.000 1.417 259 I CB -0.332 37.466 38.000 -0.337 0.000 1.078 259 I HN 0.307 nan 8.210 nan 0.000 0.421 260 Q N 1.675 121.459 119.800 -0.026 0.000 2.046 260 Q HA -0.167 4.172 4.340 -0.003 0.000 0.200 260 Q C 2.195 178.207 176.000 0.021 0.000 0.975 260 Q CA 1.730 57.561 55.803 0.046 0.000 0.836 260 Q CB -0.131 28.723 28.738 0.193 0.000 0.896 260 Q HN 0.448 nan 8.270 nan 0.000 0.428 261 I N 0.827 121.374 120.570 -0.038 0.000 2.118 261 I HA -0.348 3.821 4.170 -0.003 0.000 0.241 261 I C 2.439 178.489 176.117 -0.111 0.000 1.070 261 I CA 1.216 62.427 61.300 -0.149 0.000 1.327 261 I CB -0.651 37.154 38.000 -0.325 0.000 1.034 261 I HN 0.401 nan 8.210 nan 0.000 0.405 262 A N 0.459 123.249 122.820 -0.050 0.000 1.917 262 A HA -0.291 4.027 4.320 -0.003 0.000 0.219 262 A C 1.913 179.525 177.584 0.046 0.000 1.182 262 A CA 2.489 54.570 52.037 0.073 0.000 0.633 262 A CB -0.749 18.346 19.000 0.158 0.000 0.819 262 A HN 0.391 nan 8.150 nan 0.000 0.448 263 D N -0.797 119.597 120.400 -0.009 0.000 2.117 263 D HA -0.068 4.571 4.640 -0.003 0.000 0.198 263 D C 2.118 178.338 176.300 -0.133 0.000 0.982 263 D CA 1.819 55.798 54.000 -0.034 0.000 0.828 263 D CB -0.622 40.157 40.800 -0.035 0.000 0.967 263 D HN 0.435 nan 8.370 nan 0.000 0.464 264 T N 0.078 114.510 114.554 -0.202 0.000 2.788 264 T HA -0.105 4.243 4.350 -0.003 0.000 0.268 264 T C 2.187 176.438 174.700 -0.748 0.000 1.044 264 T CA 0.686 62.515 62.100 -0.451 0.000 1.139 264 T CB -0.398 68.235 68.868 -0.393 0.000 0.867 264 T HN -0.026 nan 8.240 nan 0.000 0.454 265 V N 1.506 121.155 119.914 -0.441 0.000 2.307 265 V HA -0.125 3.994 4.120 -0.003 0.000 0.245 265 V C 2.728 178.680 176.094 -0.237 0.000 1.045 265 V CA 1.522 63.619 62.300 -0.338 0.000 1.024 265 V CB -0.495 31.225 31.823 -0.172 0.000 0.651 265 V HN 0.355 nan 8.190 nan 0.000 0.449 266 E N -0.066 120.040 120.200 -0.157 0.000 2.118 266 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 266 E C 2.334 178.886 176.600 -0.080 0.000 0.992 266 E CA 1.813 58.158 56.400 -0.092 0.000 0.804 266 E CB -0.761 28.936 29.700 -0.005 0.000 0.741 266 E HN 0.537 nan 8.360 nan 0.000 0.458 267 T N 0.625 115.095 114.554 -0.140 0.000 2.759 267 T HA -0.109 4.240 4.350 -0.003 0.000 0.269 267 T C 1.713 176.470 174.700 0.095 0.000 1.042 267 T CA 1.018 63.075 62.100 -0.072 0.000 1.140 267 T CB -0.318 68.464 68.868 -0.143 0.000 0.864 267 T HN 0.206 nan 8.240 nan 0.000 0.455 268 F N 0.988 120.914 119.950 -0.040 0.000 2.128 268 F HA -0.022 4.500 4.527 -0.010 0.000 0.295 268 F C 2.813 178.574 175.800 -0.065 0.000 1.100 268 F CA 0.355 58.322 58.000 -0.056 0.000 1.260 268 F CB -0.230 38.725 39.000 -0.075 0.000 1.009 268 F HN -0.069 nan 8.300 nan 0.000 0.476 269 R N 0.545 121.108 120.500 0.106 0.000 2.133 269 R HA -0.257 4.082 4.340 -0.003 0.000 0.245 269 R C 1.662 177.973 176.300 0.018 0.000 1.137 269 R CA 2.249 58.357 56.100 0.014 0.000 0.947 269 R CB -0.905 29.363 30.300 -0.053 0.000 0.865 269 R HN 0.265 nan 8.270 nan 0.000 0.437 270 D N 0.309 120.724 120.400 0.026 0.000 2.084 270 D HA -0.097 4.541 4.640 -0.003 0.000 0.194 270 D C 1.945 178.267 176.300 0.036 0.000 0.990 270 D CA 1.093 55.107 54.000 0.024 0.000 0.826 270 D CB -0.111 40.703 40.800 0.023 0.000 0.971 270 D HN 0.120 nan 8.370 nan 0.000 0.453 271 I N -0.331 120.278 120.570 0.065 0.000 2.127 271 I HA -0.261 3.908 4.170 -0.003 0.000 0.241 271 I C 2.399 178.531 176.117 0.024 0.000 1.075 271 I CA 0.689 62.021 61.300 0.053 0.000 1.334 271 I CB -0.140 37.909 38.000 0.082 0.000 1.040 271 I HN -0.027 nan 8.210 nan 0.000 0.405 272 V N 0.786 120.710 119.914 0.017 0.000 2.427 272 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 272 V C 2.582 178.673 176.094 -0.005 0.000 1.051 272 V CA 2.071 64.364 62.300 -0.011 0.000 1.048 272 V CB -0.720 31.086 31.823 -0.029 0.000 0.666 272 V HN 0.616 nan 8.190 nan 0.000 0.456 273 S N 0.876 116.577 115.700 0.002 0.000 2.399 273 S HA -0.113 4.356 4.470 -0.003 0.000 0.231 273 S C 2.021 176.627 174.600 0.010 0.000 1.022 273 S CA 1.404 59.606 58.200 0.002 0.000 0.983 273 S CB -0.742 62.458 63.200 -0.000 0.000 0.803 273 S HN 0.551 nan 8.310 nan 0.000 0.480 274 G N 1.286 110.094 108.800 0.014 0.000 2.464 274 G HA2 0.033 3.992 3.960 -0.003 0.000 0.217 274 G HA3 0.033 3.992 3.960 -0.003 0.000 0.217 274 G C 1.232 176.147 174.900 0.025 0.000 1.138 274 G CA 0.454 45.565 45.100 0.019 0.000 0.793 274 G HN 0.415 nan 8.290 nan 0.000 0.539 275 L N 0.045 121.279 121.223 0.019 0.000 2.137 275 L HA -0.058 4.280 4.340 -0.003 0.000 0.213 275 L C 2.602 179.502 176.870 0.049 0.000 1.085 275 L CA 1.073 55.927 54.840 0.024 0.000 0.760 275 L CB -0.512 41.547 42.059 0.000 0.000 0.893 275 L HN 0.160 nan 8.230 nan 0.000 0.434 276 L N -1.144 120.103 121.223 0.040 0.000 2.131 276 L HA -0.134 4.205 4.340 -0.003 0.000 0.206 276 L C 1.952 178.887 176.870 0.109 0.000 1.087 276 L CA 1.458 56.334 54.840 0.060 0.000 0.767 276 L CB -0.677 41.396 42.059 0.024 0.000 0.917 276 L HN 0.235 nan 8.230 nan 0.000 0.441 277 D N -1.407 119.035 120.400 0.070 0.000 2.178 277 D HA -0.137 4.502 4.640 -0.003 0.000 0.202 277 D C 2.290 178.627 176.300 0.062 0.000 0.974 277 D CA 1.003 55.040 54.000 0.061 0.000 0.841 277 D CB -0.007 40.815 40.800 0.037 0.000 0.953 277 D HN 0.138 nan 8.370 nan 0.000 0.478 278 V N 0.200 120.154 119.914 0.067 0.000 2.358 278 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 278 V C 2.020 178.160 176.094 0.075 0.000 1.047 278 V CA 1.341 63.674 62.300 0.056 0.000 1.035 278 V CB -0.709 31.144 31.823 0.050 0.000 0.658 278 V HN 0.245 nan 8.190 nan 0.000 0.452 279 Y N 0.378 120.673 120.300 -0.008 0.000 2.163 279 Y HA -0.214 4.334 4.550 -0.004 0.000 0.288 279 Y C 2.287 178.182 175.900 -0.008 0.000 1.136 279 Y CA 1.664 59.759 58.100 -0.009 0.000 1.147 279 Y CB -0.203 38.251 38.460 -0.009 0.000 0.987 279 Y HN 0.170 nan 8.280 nan 0.000 0.509 280 L N -0.293 121.023 121.223 0.156 0.000 2.043 280 L HA -0.264 4.075 4.340 -0.003 0.000 0.212 280 L C 2.485 179.324 176.870 -0.050 0.000 1.075 280 L CA 2.308 57.182 54.840 0.057 0.000 0.752 280 L CB -0.963 41.148 42.059 0.085 0.000 0.891 280 L HN 0.211 nan 8.230 nan 0.000 0.432 281 S N -1.883 113.796 115.700 -0.034 0.000 2.406 281 S HA -0.139 4.330 4.470 -0.003 0.000 0.228 281 S C 2.111 176.661 174.600 -0.083 0.000 1.020 281 S CA 1.116 59.289 58.200 -0.045 0.000 0.965 281 S CB -0.192 62.996 63.200 -0.020 0.000 0.798 281 S HN 0.630 nan 8.310 nan 0.000 0.488 282 S N 0.693 116.317 115.700 -0.125 0.000 2.383 282 S HA -0.024 4.445 4.470 -0.003 0.000 0.227 282 S C 1.820 176.300 174.600 -0.201 0.000 1.026 282 S CA 1.011 59.119 58.200 -0.153 0.000 0.981 282 S CB -0.216 62.884 63.200 -0.168 0.000 0.818 282 S HN 0.278 nan 8.310 nan 0.000 0.472 283 V N 1.151 120.890 119.914 -0.292 0.000 2.346 283 V HA -0.030 4.088 4.120 -0.003 0.000 0.244 283 V C 2.629 178.639 176.094 -0.139 0.000 1.037 283 V CA 1.929 64.071 62.300 -0.263 0.000 1.029 283 V CB -0.765 30.819 31.823 -0.399 0.000 0.663 283 V HN 0.504 nan 8.190 nan 0.000 0.454 284 S N 0.701 116.338 115.700 -0.104 0.000 2.420 284 S HA -0.259 4.209 4.470 -0.003 0.000 0.237 284 S C 1.793 176.360 174.600 -0.055 0.000 1.023 284 S CA 2.051 60.214 58.200 -0.060 0.000 0.991 284 S CB -0.527 62.649 63.200 -0.040 0.000 0.792 284 S HN 0.763 nan 8.310 nan 0.000 0.488 285 N N 1.079 119.740 118.700 -0.065 0.000 2.207 285 N HA -0.001 4.738 4.740 -0.003 0.000 0.182 285 N C 1.543 177.019 175.510 -0.057 0.000 1.020 285 N CA 1.046 54.063 53.050 -0.055 0.000 0.858 285 N CB -0.070 38.385 38.487 -0.054 0.000 0.991 285 N HN 0.218 nan 8.380 nan 0.000 0.427 286 K N -0.446 119.911 120.400 -0.073 0.000 2.057 286 K HA -0.061 4.258 4.320 -0.003 0.000 0.206 286 K C 1.795 178.362 176.600 -0.055 0.000 1.050 286 K CA 1.425 57.673 56.287 -0.065 0.000 0.935 286 K CB -0.377 32.075 32.500 -0.079 0.000 0.715 286 K HN 0.213 nan 8.250 nan 0.000 0.439 287 T N 1.525 116.045 114.554 -0.057 0.000 2.592 287 T HA -0.230 4.118 4.350 -0.003 0.000 0.267 287 T C 1.622 176.299 174.700 -0.038 0.000 1.060 287 T CA 2.060 64.134 62.100 -0.043 0.000 1.167 287 T CB -0.463 68.381 68.868 -0.039 0.000 0.863 287 T HN 0.247 nan 8.240 nan 0.000 0.431 288 N N 0.422 119.098 118.700 -0.039 0.000 2.091 288 N HA -0.121 4.618 4.740 -0.003 0.000 0.193 288 N C 1.895 177.380 175.510 -0.042 0.000 1.021 288 N CA 1.619 54.647 53.050 -0.036 0.000 0.862 288 N CB -0.131 38.335 38.487 -0.034 0.000 1.018 288 N HN 0.558 nan 8.380 nan 0.000 0.429 289 E N -0.684 119.490 120.200 -0.044 0.000 2.028 289 E HA -0.079 4.269 4.350 -0.003 0.000 0.190 289 E C 1.979 178.550 176.600 -0.048 0.000 0.984 289 E CA 0.989 57.361 56.400 -0.047 0.000 0.800 289 E CB -0.047 29.627 29.700 -0.043 0.000 0.758 289 E HN 0.063 nan 8.360 nan 0.000 0.448 290 V N 1.672 121.561 119.914 -0.042 0.000 2.317 290 V HA -0.352 3.766 4.120 -0.003 0.000 0.251 290 V C 2.395 178.466 176.094 -0.039 0.000 1.065 290 V CA 1.578 63.856 62.300 -0.037 0.000 1.049 290 V CB -0.463 31.341 31.823 -0.031 0.000 0.651 290 V HN 0.369 nan 8.190 nan 0.000 0.450 291 M N -0.538 119.038 119.600 -0.039 0.000 2.080 291 M HA -0.205 4.273 4.480 -0.003 0.000 0.260 291 M C 2.213 178.476 176.300 -0.061 0.000 1.068 291 M CA 1.968 57.244 55.300 -0.040 0.000 1.109 291 M CB -1.000 31.580 32.600 -0.033 0.000 1.342 291 M HN 0.342 nan 8.290 nan 0.000 0.405 292 K N -0.323 120.030 120.400 -0.079 0.000 2.002 292 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 292 K C 2.006 178.509 176.600 -0.162 0.000 1.048 292 K CA 1.325 57.532 56.287 -0.133 0.000 0.930 292 K CB -0.513 31.911 32.500 -0.128 0.000 0.714 292 K HN 0.073 nan 8.250 nan 0.000 0.438 293 V N 2.022 121.871 119.914 -0.110 0.000 2.250 293 V HA -0.311 3.807 4.120 -0.003 0.000 0.250 293 V C 2.241 178.295 176.094 -0.067 0.000 1.060 293 V CA 1.914 64.164 62.300 -0.084 0.000 1.030 293 V CB -0.429 31.365 31.823 -0.049 0.000 0.643 293 V HN 0.351 nan 8.190 nan 0.000 0.445 294 L N -0.526 120.667 121.223 -0.049 0.000 2.042 294 L HA -0.234 4.105 4.340 -0.003 0.000 0.210 294 L C 2.498 179.349 176.870 -0.031 0.000 1.076 294 L CA 2.364 57.189 54.840 -0.025 0.000 0.749 294 L CB -0.423 41.625 42.059 -0.018 0.000 0.893 294 L HN 0.437 nan 8.230 nan 0.000 0.432 295 T N -0.065 114.447 114.554 -0.071 0.000 2.904 295 T HA -0.102 4.246 4.350 -0.003 0.000 0.267 295 T C 1.673 176.301 174.700 -0.120 0.000 1.059 295 T CA 1.398 63.456 62.100 -0.071 0.000 1.137 295 T CB -0.207 68.618 68.868 -0.071 0.000 0.879 295 T HN 0.508 nan 8.240 nan 0.000 0.467 296 I N -0.273 120.139 120.570 -0.264 0.000 2.193 296 I HA 0.050 4.219 4.170 -0.003 0.000 0.240 296 I C 2.096 178.186 176.117 -0.045 0.000 1.084 296 I CA 1.125 62.241 61.300 -0.306 0.000 1.365 296 I CB -0.746 36.930 38.000 -0.540 0.000 1.064 296 I HN -0.048 nan 8.210 nan 0.000 0.410 297 I N 1.925 122.499 120.570 0.007 0.000 2.185 297 I HA -0.332 3.836 4.170 -0.003 0.000 0.246 297 I C 2.743 178.977 176.117 0.195 0.000 1.088 297 I CA 2.014 63.411 61.300 0.161 0.000 1.347 297 I CB -0.836 37.262 38.000 0.163 0.000 1.041 297 I HN 0.438 nan 8.210 nan 0.000 0.415 298 A N -1.330 121.551 122.820 0.102 0.000 1.858 298 A HA -0.274 4.045 4.320 -0.003 0.000 0.216 298 A C 2.504 180.142 177.584 0.089 0.000 1.190 298 A CA 2.550 54.646 52.037 0.098 0.000 0.617 298 A CB -1.353 17.680 19.000 0.055 0.000 0.827 298 A HN 0.399 nan 8.150 nan 0.000 0.443 299 T N -0.267 114.332 114.554 0.076 0.000 2.962 299 T HA -0.049 4.299 4.350 -0.003 0.000 0.270 299 T C 1.670 176.388 174.700 0.030 0.000 1.088 299 T CA 1.441 63.593 62.100 0.087 0.000 1.127 299 T CB -0.674 68.317 68.868 0.206 0.000 0.883 299 T HN 0.554 nan 8.240 nan 0.000 0.493 300 I N -3.099 117.444 120.570 -0.045 0.000 2.385 300 I HA 0.220 4.388 4.170 -0.003 0.000 0.244 300 I C 1.618 177.597 176.117 -0.230 0.000 1.089 300 I CA 0.937 62.108 61.300 -0.215 0.000 1.410 300 I CB -0.668 37.089 38.000 -0.405 0.000 1.117 300 I HN 0.022 nan 8.210 nan 0.000 0.429 301 F N 0.956 120.931 119.950 0.042 0.000 2.771 301 F HA 0.104 4.629 4.527 -0.003 0.000 0.299 301 F C 2.253 178.075 175.800 0.037 0.000 1.177 301 F CA 0.261 58.282 58.000 0.034 0.000 1.450 301 F CB -0.186 38.829 39.000 0.026 0.000 1.114 301 F HN 0.090 nan 8.300 nan 0.000 0.587 302 M N 0.556 120.246 119.600 0.150 0.000 2.171 302 M HA -0.002 4.476 4.480 -0.003 0.000 0.260 302 M C -0.211 176.155 176.300 0.110 0.000 1.087 302 M CA 1.358 56.723 55.300 0.109 0.000 1.154 302 M CB -2.115 30.519 32.600 0.057 0.000 1.331 302 M HN -0.087 nan 8.290 nan 0.000 0.431 303 P HA -0.081 nan 4.420 nan 0.000 0.217 303 P C 1.886 179.285 177.300 0.165 0.000 1.151 303 P CA 1.229 64.402 63.100 0.122 0.000 0.828 303 P CB -0.179 31.546 31.700 0.041 0.000 0.788 304 L N -0.528 120.755 121.223 0.100 0.000 2.046 304 L HA -0.116 4.223 4.340 -0.003 0.000 0.208 304 L C 2.426 179.356 176.870 0.100 0.000 1.077 304 L CA 1.975 56.867 54.840 0.087 0.000 0.747 304 L CB -1.767 40.345 42.059 0.089 0.000 0.896 304 L HN 0.028 nan 8.230 nan 0.000 0.432 305 T N -0.226 114.416 114.554 0.146 0.000 2.929 305 T HA -0.194 4.154 4.350 -0.003 0.000 0.271 305 T C 1.486 176.242 174.700 0.094 0.000 1.085 305 T CA 1.171 63.338 62.100 0.112 0.000 1.125 305 T CB -0.281 68.661 68.868 0.124 0.000 0.874 305 T HN 0.322 nan 8.240 nan 0.000 0.494 306 F N 2.251 122.189 119.950 -0.019 0.000 2.149 306 F HA 0.078 4.604 4.527 -0.002 0.000 0.294 306 F C 1.950 177.683 175.800 -0.111 0.000 1.095 306 F CA 0.749 58.718 58.000 -0.052 0.000 1.276 306 F CB -0.259 38.714 39.000 -0.045 0.000 1.023 306 F HN 0.175 nan 8.300 nan 0.000 0.480 307 I N -0.454 119.868 120.570 -0.413 0.000 2.353 307 I HA 0.044 4.212 4.170 -0.003 0.000 0.248 307 I C 2.297 178.063 176.117 -0.585 0.000 1.119 307 I CA 1.346 62.270 61.300 -0.627 0.000 1.417 307 I CB -1.357 36.468 38.000 -0.292 0.000 1.078 307 I HN 0.116 nan 8.210 nan 0.000 0.421 308 A N 1.642 124.291 122.820 -0.286 0.000 2.125 308 A HA 0.031 4.350 4.320 -0.003 0.000 0.219 308 A C 2.274 179.744 177.584 -0.190 0.000 1.156 308 A CA 1.555 53.494 52.037 -0.163 0.000 0.671 308 A CB -1.251 17.731 19.000 -0.030 0.000 0.794 308 A HN 0.605 nan 8.150 nan 0.000 0.459 309 G N 0.362 108.992 108.800 -0.283 0.000 2.595 309 G HA2 0.075 4.034 3.960 -0.003 0.000 0.213 309 G HA3 0.075 4.034 3.960 -0.003 0.000 0.213 309 G C 1.337 176.057 174.900 -0.301 0.000 1.141 309 G CA 0.626 45.600 45.100 -0.211 0.000 0.806 309 G HN 0.799 nan 8.290 nan 0.000 0.530 310 I N -2.512 117.696 120.570 -0.604 0.000 3.164 310 I HA 0.127 4.295 4.170 -0.003 0.000 0.278 310 I C -0.204 175.760 176.117 -0.256 0.000 1.320 310 I CA 0.165 61.145 61.300 -0.533 0.000 1.422 310 I CB -0.277 37.291 38.000 -0.719 0.000 1.066 310 I HN -0.072 nan 8.210 nan 0.000 0.503 311 Y N 2.387 122.627 120.300 -0.100 0.000 2.854 311 Y HA 0.800 5.349 4.550 -0.002 0.000 0.330 311 Y C 0.631 176.513 175.900 -0.029 0.000 1.037 311 Y CA -1.539 56.531 58.100 -0.049 0.000 1.263 311 Y CB 0.628 39.069 38.460 -0.030 0.000 1.120 311 Y HN 0.154 nan 8.280 nan 0.000 0.532 327 Y N 1.589 121.872 120.300 -0.028 0.000 2.678 327 Y HA 0.310 4.858 4.550 -0.002 0.000 0.274 327 Y C -0.972 174.936 175.900 0.013 0.000 1.114 327 Y CA 0.748 58.841 58.100 -0.012 0.000 1.274 327 Y CB 0.654 39.099 38.460 -0.025 0.000 1.438 327 Y HN 0.092 nan 8.280 nan 0.000 0.493 328 P HA 0.011 nan 4.420 nan 0.000 0.245 328 P C 1.026 178.285 177.300 -0.069 0.000 1.212 328 P CA 0.928 63.979 63.100 -0.082 0.000 0.774 328 P CB 0.524 32.266 31.700 0.071 0.000 0.999 329 V N -0.414 119.478 119.914 -0.036 0.000 3.052 329 V HA -0.092 4.027 4.120 -0.003 0.000 0.254 329 V C 2.550 178.625 176.094 -0.032 0.000 1.100 329 V CA 0.973 63.260 62.300 -0.022 0.000 1.112 329 V CB -0.274 31.552 31.823 0.005 0.000 0.738 329 V HN -0.040 nan 8.190 nan 0.000 0.469 330 V N -0.372 119.509 119.914 -0.054 0.000 2.283 330 V HA -0.187 3.931 4.120 -0.003 0.000 0.243 330 V C 2.307 178.342 176.094 -0.099 0.000 1.039 330 V CA 1.520 63.797 62.300 -0.039 0.000 1.016 330 V CB -0.702 31.163 31.823 0.069 0.000 0.650 330 V HN 0.388 nan 8.190 nan 0.000 0.449 331 L N 0.504 121.601 121.223 -0.209 0.000 2.089 331 L HA -0.275 4.064 4.340 -0.003 0.000 0.213 331 L C 2.698 179.512 176.870 -0.093 0.000 1.079 331 L CA 1.795 56.528 54.840 -0.177 0.000 0.758 331 L CB -0.688 41.217 42.059 -0.257 0.000 0.891 331 L HN 0.427 nan 8.230 nan 0.000 0.433 332 A N -0.920 121.854 122.820 -0.076 0.000 1.929 332 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 332 A C 2.253 179.817 177.584 -0.034 0.000 1.176 332 A CA 1.304 53.315 52.037 -0.043 0.000 0.628 332 A CB -0.564 18.418 19.000 -0.031 0.000 0.816 332 A HN 0.196 nan 8.150 nan 0.000 0.444 333 V N 0.210 120.105 119.914 -0.032 0.000 2.515 333 V HA -0.265 3.854 4.120 -0.003 0.000 0.250 333 V C 2.542 178.618 176.094 -0.030 0.000 1.058 333 V CA 1.947 64.233 62.300 -0.025 0.000 1.064 333 V CB -0.708 31.107 31.823 -0.014 0.000 0.675 333 V HN 0.556 nan 8.190 nan 0.000 0.461 334 M N 0.114 119.693 119.600 -0.036 0.000 2.374 334 M HA -0.034 4.444 4.480 -0.003 0.000 0.264 334 M C 2.102 178.379 176.300 -0.038 0.000 1.067 334 M CA 1.773 57.053 55.300 -0.035 0.000 1.103 334 M CB -0.600 31.981 32.600 -0.032 0.000 1.402 334 M HN 0.484 nan 8.290 nan 0.000 0.444 335 G N -0.664 108.115 108.800 -0.035 0.000 2.595 335 G HA2 0.018 3.976 3.960 -0.003 0.000 0.213 335 G HA3 0.018 3.976 3.960 -0.003 0.000 0.213 335 G C 1.490 176.370 174.900 -0.034 0.000 1.141 335 G CA 0.005 45.087 45.100 -0.031 0.000 0.806 335 G HN 0.232 nan 8.290 nan 0.000 0.530 336 V N 2.215 122.109 119.914 -0.033 0.000 2.270 336 V HA -0.128 3.991 4.120 -0.003 0.000 0.245 336 V C 2.674 178.740 176.094 -0.047 0.000 1.043 336 V CA 1.854 64.133 62.300 -0.034 0.000 1.014 336 V CB -0.374 31.432 31.823 -0.029 0.000 0.645 336 V HN 0.596 nan 8.190 nan 0.000 0.447 337 I N -1.176 119.362 120.570 -0.052 0.000 3.444 337 I HA 0.123 4.291 4.170 -0.003 0.000 0.287 337 I C 1.937 178.002 176.117 -0.086 0.000 1.302 337 I CA 1.276 62.533 61.300 -0.070 0.000 1.368 337 I CB -0.412 37.551 38.000 -0.062 0.000 1.048 337 I HN 0.130 nan 8.210 nan 0.000 0.487 338 A N 0.896 123.669 122.820 -0.078 0.000 2.044 338 A HA 0.212 4.530 4.320 -0.003 0.000 0.213 338 A C 2.117 179.663 177.584 -0.065 0.000 1.169 338 A CA 0.778 52.758 52.037 -0.095 0.000 0.724 338 A CB -0.258 18.678 19.000 -0.106 0.000 0.840 338 A HN 0.314 nan 8.150 nan 0.000 0.463 339 V N 0.667 120.552 119.914 -0.048 0.000 3.354 339 V HA -0.041 4.077 4.120 -0.003 0.000 0.258 339 V C 2.097 178.170 176.094 -0.036 0.000 1.159 339 V CA 1.139 63.422 62.300 -0.028 0.000 1.125 339 V CB -0.365 31.447 31.823 -0.017 0.000 0.774 339 V HN 0.739 nan 8.190 nan 0.000 0.464 340 I N -3.444 117.088 120.570 -0.062 0.000 3.251 340 I HA -0.025 4.143 4.170 -0.003 0.000 0.277 340 I C 2.154 178.185 176.117 -0.143 0.000 1.268 340 I CA 1.024 62.274 61.300 -0.084 0.000 1.449 340 I CB -0.249 37.695 38.000 -0.094 0.000 1.083 340 I HN 0.089 nan 8.210 nan 0.000 0.464 341 M N 1.310 120.820 119.600 -0.150 0.000 2.115 341 M HA -0.003 4.476 4.480 -0.003 0.000 0.261 341 M C 2.487 178.704 176.300 -0.137 0.000 1.079 341 M CA 1.393 56.552 55.300 -0.234 0.000 1.143 341 M CB -1.163 31.385 32.600 -0.088 0.000 1.332 341 M HN 0.160 nan 8.290 nan 0.000 0.421 342 V N -0.013 119.926 119.914 0.042 0.000 2.568 342 V HA -0.145 3.974 4.120 -0.003 0.000 0.253 342 V C 1.497 177.644 176.094 0.088 0.000 1.072 342 V CA 0.906 63.291 62.300 0.141 0.000 1.084 342 V CB -0.582 31.298 31.823 0.095 0.000 0.676 342 V HN 0.194 nan 8.190 nan 0.000 0.469 343 V N 0.010 119.941 119.914 0.028 0.000 2.306 343 V HA 0.234 4.353 4.120 -0.003 0.000 0.286 343 V C 0.235 176.349 176.094 0.033 0.000 1.404 343 V CA 0.287 62.600 62.300 0.022 0.000 1.467 343 V CB -0.681 31.148 31.823 0.010 0.000 1.459 343 V HN 0.661 nan 8.190 nan 0.000 0.518 344 Y N -0.042 120.145 120.300 -0.189 0.000 2.498 344 Y HA 0.229 4.777 4.550 -0.002 0.000 0.298 344 Y C 0.950 176.692 175.900 -0.263 0.000 0.994 344 Y CA 0.020 57.951 58.100 -0.282 0.000 0.958 344 Y CB 0.251 38.439 38.460 -0.454 0.000 1.402 344 Y HN 0.268 nan 8.280 nan 0.000 0.581 345 F N 1.517 121.508 119.950 0.068 0.000 2.676 345 F HA 0.291 4.816 4.527 -0.002 0.000 0.300 345 F C 1.220 176.997 175.800 -0.038 0.000 1.160 345 F CA 0.088 58.075 58.000 -0.021 0.000 1.401 345 F CB 0.355 39.384 39.000 0.048 0.000 1.037 345 F HN -0.123 nan 8.300 nan 0.000 0.522 346 K N 1.146 121.581 120.400 0.059 0.000 2.414 346 K HA 0.122 4.440 4.320 -0.003 0.000 0.204 346 K C 0.250 176.831 176.600 -0.033 0.000 1.026 346 K CA 0.100 56.401 56.287 0.023 0.000 1.108 346 K CB 0.193 32.706 32.500 0.022 0.000 0.855 346 K HN -0.020 nan 8.250 nan 0.000 0.517 347 K N 0.796 121.139 120.400 -0.094 0.000 3.206 347 K HA 0.175 4.494 4.320 -0.003 0.000 0.180 347 K C -0.738 175.769 176.600 -0.156 0.000 1.088 347 K CA -0.189 56.011 56.287 -0.145 0.000 0.872 347 K CB 0.039 32.407 32.500 -0.220 0.000 0.976 347 K HN 0.040 nan 8.250 nan 0.000 0.564 348 K N 0.253 120.612 120.400 -0.068 0.000 7.243 348 K HA -0.103 4.215 4.320 -0.003 0.000 0.563 348 K C -1.402 175.202 176.600 0.006 0.000 1.334 348 K CA -0.488 55.779 56.287 -0.033 0.000 1.013 348 K CB -0.133 32.345 32.500 -0.036 0.000 1.458 348 K HN 0.174 nan 8.250 nan 0.000 0.794 349 K N 0.000 120.414 120.400 0.024 0.000 2.780 349 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 349 K CA 0.000 56.288 56.287 0.001 0.000 0.838 349 K CB 0.000 32.508 32.500 0.013 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543