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 3l3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.769 174.900 -0.218 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 2 S N 0.964 116.488 115.700 -0.292 0.000 2.616 2 S HA 0.787 5.268 4.470 0.019 0.000 0.277 2 S C -0.862 173.435 174.600 -0.506 0.000 1.234 2 S CA -0.432 57.616 58.200 -0.253 0.000 1.028 2 S CB 0.958 64.085 63.200 -0.122 0.000 0.988 2 S HN 0.520 nan 8.310 nan 0.000 0.522 3 H N 0.157 119.232 119.070 0.007 0.000 2.980 3 H HA 0.588 5.156 4.556 0.020 0.000 0.367 3 H C -0.713 174.635 175.328 0.033 0.000 1.206 3 H CA -0.632 55.426 56.048 0.017 0.000 1.126 3 H CB 1.997 31.761 29.762 0.003 0.000 1.838 3 H HN 0.711 nan 8.280 nan 0.000 0.552 4 S N 1.127 116.939 115.700 0.186 0.000 2.570 4 S HA 0.662 5.143 4.470 0.019 0.000 0.286 4 S C -0.523 174.163 174.600 0.143 0.000 1.099 4 S CA -0.943 57.338 58.200 0.134 0.000 0.913 4 S CB 2.719 65.969 63.200 0.083 0.000 1.085 4 S HN 0.601 nan 8.310 nan 0.000 0.480 5 M N 2.356 122.026 119.600 0.117 0.000 2.326 5 M HA 0.626 5.117 4.480 0.019 0.000 0.306 5 M C -1.567 174.735 176.300 0.003 0.000 1.054 5 M CA -0.384 54.986 55.300 0.117 0.000 0.922 5 M CB 1.504 34.194 32.600 0.150 0.000 1.632 5 M HN 0.751 nan 8.290 nan 0.000 0.436 6 R N 3.449 123.897 120.500 -0.086 0.000 2.673 6 R HA 0.459 4.810 4.340 0.019 0.000 0.281 6 R C -2.108 173.851 176.300 -0.570 0.000 0.991 6 R CA -0.564 55.315 56.100 -0.368 0.000 0.896 6 R CB 1.995 32.011 30.300 -0.473 0.000 1.201 6 R HN 0.710 nan 8.270 nan 0.000 0.457 7 Y N 1.377 121.322 120.300 -0.590 0.000 2.409 7 Y HA 0.524 5.085 4.550 0.018 0.000 0.339 7 Y C -0.232 175.363 175.900 -0.508 0.000 1.033 7 Y CA -0.572 57.302 58.100 -0.377 0.000 1.094 7 Y CB 1.540 39.756 38.460 -0.406 0.000 1.210 7 Y HN 0.358 nan 8.280 nan 0.000 0.456 8 F N 2.680 122.773 119.950 0.239 0.000 2.507 8 F HA 0.434 4.972 4.527 0.018 0.000 0.328 8 F C -1.139 174.829 175.800 0.280 0.000 1.136 8 F CA -1.222 56.884 58.000 0.175 0.000 0.930 8 F CB 0.930 40.015 39.000 0.142 0.000 1.166 8 F HN 0.276 nan 8.300 nan 0.000 0.436 9 Y N 1.102 121.474 120.300 0.120 0.000 2.360 9 Y HA 0.577 5.138 4.550 0.019 0.000 0.337 9 Y C 0.253 176.088 175.900 -0.107 0.000 1.039 9 Y CA -1.862 56.142 58.100 -0.160 0.000 1.109 9 Y CB 1.990 40.298 38.460 -0.253 0.000 1.201 9 Y HN 0.395 nan 8.280 nan 0.000 0.458 10 T N 2.629 117.147 114.554 -0.060 0.000 2.840 10 T HA 0.721 5.082 4.350 0.019 0.000 0.287 10 T C -0.655 174.042 174.700 -0.004 0.000 0.991 10 T CA -0.677 61.429 62.100 0.011 0.000 0.964 10 T CB 1.022 69.899 68.868 0.014 0.000 0.954 10 T HN 0.669 nan 8.240 nan 0.000 0.438 11 A N 4.349 127.267 122.820 0.163 0.000 2.291 11 A HA 0.790 5.121 4.320 0.019 0.000 0.311 11 A C -0.407 177.307 177.584 0.217 0.000 1.224 11 A CA -0.712 51.496 52.037 0.285 0.000 0.821 11 A CB 0.781 20.070 19.000 0.482 0.000 1.172 11 A HN 0.844 nan 8.150 nan 0.000 0.494 12 M N 4.062 123.762 119.600 0.167 0.000 2.085 12 M HA 0.364 4.855 4.480 0.019 0.000 0.309 12 M C 0.108 176.478 176.300 0.117 0.000 0.947 12 M CA -0.358 55.014 55.300 0.120 0.000 0.918 12 M CB 1.361 34.003 32.600 0.070 0.000 1.504 12 M HN 0.832 nan 8.290 nan 0.000 0.420 13 S N 5.359 121.136 115.700 0.129 0.000 2.593 13 S HA 0.547 5.029 4.470 0.019 0.000 0.269 13 S C -0.156 174.483 174.600 0.066 0.000 1.334 13 S CA -0.517 57.750 58.200 0.112 0.000 1.015 13 S CB 0.741 64.032 63.200 0.151 0.000 0.912 13 S HN 0.898 nan 8.310 nan 0.000 0.541 14 R N -0.509 120.024 120.500 0.055 0.000 2.924 14 R HA 0.337 4.688 4.340 0.019 0.000 0.233 14 R C -3.434 172.884 176.300 0.030 0.000 1.685 14 R CA -1.469 54.649 56.100 0.031 0.000 1.462 14 R CB -0.301 30.015 30.300 0.026 0.000 1.542 14 R HN 0.345 nan 8.270 nan 0.000 0.667 15 P HA 0.015 nan 4.420 nan 0.000 0.261 15 P C 0.963 178.275 177.300 0.021 0.000 1.183 15 P CA 1.879 64.998 63.100 0.033 0.000 0.761 15 P CB 0.889 32.611 31.700 0.035 0.000 0.785 16 G N 3.403 112.215 108.800 0.021 0.000 2.213 16 G HA2 -0.271 3.700 3.960 0.019 0.000 0.236 16 G HA3 -0.271 3.700 3.960 0.019 0.000 0.236 16 G C 0.563 175.470 174.900 0.013 0.000 0.991 16 G CA -0.346 44.763 45.100 0.015 0.000 0.629 16 G HN 0.563 nan 8.290 nan 0.000 0.517 17 R N 0.276 120.785 120.500 0.015 0.000 2.734 17 R HA 0.509 4.860 4.340 0.019 0.000 0.395 17 R C 0.972 177.283 176.300 0.018 0.000 1.096 17 R CA 0.333 56.441 56.100 0.013 0.000 1.071 17 R CB 0.701 31.007 30.300 0.010 0.000 1.348 17 R HN 1.510 nan 8.270 nan 0.000 0.600 18 G N 1.049 109.862 108.800 0.020 0.000 2.698 18 G HA2 -0.217 3.755 3.960 0.019 0.000 0.225 18 G HA3 -0.217 3.755 3.960 0.019 0.000 0.225 18 G C -0.684 174.236 174.900 0.034 0.000 1.345 18 G CA -0.862 44.252 45.100 0.024 0.000 0.871 18 G HN 0.159 nan 8.290 nan 0.000 0.540 19 E N 0.915 121.137 120.200 0.038 0.000 2.374 19 E HA 0.419 4.780 4.350 0.019 0.000 0.260 19 E C -1.966 174.674 176.600 0.067 0.000 1.101 19 E CA -1.364 55.065 56.400 0.049 0.000 0.907 19 E CB 0.306 30.033 29.700 0.045 0.000 1.014 19 E HN 0.257 nan 8.360 nan 0.000 0.427 20 P HA 0.023 nan 4.420 nan 0.000 0.265 20 P C -0.128 177.254 177.300 0.137 0.000 1.193 20 P CA 0.272 63.439 63.100 0.111 0.000 0.765 20 P CB 0.419 32.203 31.700 0.139 0.000 0.823 21 R N 3.200 123.774 120.500 0.123 0.000 2.491 21 R HA 0.289 4.640 4.340 0.019 0.000 0.283 21 R C -0.939 175.490 176.300 0.214 0.000 1.072 21 R CA -0.143 56.037 56.100 0.133 0.000 1.048 21 R CB 0.003 30.346 30.300 0.072 0.000 0.983 21 R HN 0.374 nan 8.270 nan 0.000 0.450 22 F N 5.907 125.903 119.950 0.076 0.000 2.477 22 F HA 0.500 5.037 4.527 0.018 0.000 0.335 22 F C -1.131 174.739 175.800 0.116 0.000 1.130 22 F CA -0.765 57.288 58.000 0.087 0.000 0.948 22 F CB 0.932 39.989 39.000 0.094 0.000 1.154 22 F HN 0.343 nan 8.300 nan 0.000 0.439 23 I N 4.967 125.221 120.570 -0.527 0.000 2.498 23 I HA 0.388 4.569 4.170 0.019 0.000 0.290 23 I C -0.718 175.088 176.117 -0.518 0.000 1.032 23 I CA -0.436 60.669 61.300 -0.325 0.000 1.073 23 I CB 2.459 40.374 38.000 -0.142 0.000 1.251 23 I HN 0.513 nan 8.210 nan 0.000 0.426 24 T N 5.593 120.015 114.554 -0.220 0.000 2.824 24 T HA 0.566 4.927 4.350 0.019 0.000 0.282 24 T C -0.579 174.195 174.700 0.124 0.000 0.993 24 T CA -0.550 61.532 62.100 -0.031 0.000 0.967 24 T CB 1.665 70.526 68.868 -0.011 0.000 0.960 24 T HN 0.375 nan 8.240 nan 0.000 0.441 25 V N 0.659 120.704 119.914 0.218 0.000 2.680 25 V HA 1.039 5.170 4.120 0.019 0.000 0.309 25 V C 0.117 176.348 176.094 0.229 0.000 1.052 25 V CA -0.870 61.521 62.300 0.152 0.000 0.908 25 V CB 1.663 33.558 31.823 0.120 0.000 1.001 25 V HN 0.948 nan 8.190 nan 0.000 0.431 26 G N 2.571 111.288 108.800 -0.138 0.000 2.461 26 G HA2 0.689 4.660 3.960 0.019 0.000 0.323 26 G HA3 0.689 4.660 3.960 0.019 0.000 0.323 26 G C -1.839 172.818 174.900 -0.405 0.000 1.229 26 G CA -0.607 44.232 45.100 -0.435 0.000 0.941 26 G HN 0.665 nan 8.290 nan 0.000 0.477 27 Y N 0.506 120.895 120.300 0.149 0.000 2.446 27 Y HA 0.527 5.090 4.550 0.020 0.000 0.345 27 Y C -0.027 176.180 175.900 0.512 0.000 0.984 27 Y CA -0.805 57.561 58.100 0.443 0.000 1.058 27 Y CB 2.867 41.546 38.460 0.365 0.000 1.220 27 Y HN 0.356 nan 8.280 nan 0.000 0.455 28 V N 4.249 124.538 119.914 0.625 0.000 2.384 28 V HA 0.275 4.407 4.120 0.019 0.000 0.287 28 V C -0.202 176.128 176.094 0.393 0.000 1.020 28 V CA -0.726 61.783 62.300 0.349 0.000 0.850 28 V CB 0.926 32.816 31.823 0.112 0.000 0.987 28 V HN 0.985 nan 8.190 nan 0.000 0.436 29 D N 3.405 123.993 120.400 0.313 0.000 3.771 29 D HA -0.237 4.414 4.640 0.019 0.000 0.145 29 D C 0.419 176.905 176.300 0.309 0.000 0.892 29 D CA 1.762 55.927 54.000 0.274 0.000 1.080 29 D CB -0.316 40.669 40.800 0.307 0.000 0.498 29 D HN 0.714 nan 8.370 nan 0.000 0.499 30 D N 0.761 121.372 120.400 0.352 0.000 2.491 30 D HA 0.154 4.806 4.640 0.019 0.000 0.228 30 D C -0.313 176.435 176.300 0.746 0.000 1.183 30 D CA 0.371 54.633 54.000 0.435 0.000 0.827 30 D CB 0.191 41.120 40.800 0.215 0.000 0.989 30 D HN 0.037 nan 8.370 nan 0.000 0.494 31 T N 1.485 116.481 114.554 0.737 0.000 2.788 31 T HA 0.260 4.621 4.350 0.019 0.000 0.296 31 T C 0.085 175.046 174.700 0.434 0.000 1.009 31 T CA -0.606 61.844 62.100 0.583 0.000 0.949 31 T CB 1.567 70.751 68.868 0.526 0.000 0.946 31 T HN 0.013 nan 8.240 nan 0.000 0.453 32 L N 5.183 126.453 121.223 0.078 0.000 2.455 32 L HA 0.328 4.679 4.340 0.019 0.000 0.272 32 L C 0.397 177.209 176.870 -0.097 0.000 1.174 32 L CA 0.515 55.078 54.840 -0.461 0.000 0.869 32 L CB -0.095 41.659 42.059 -0.509 0.000 1.130 32 L HN 0.750 nan 8.230 nan 0.000 0.474 33 F N 3.956 123.743 119.950 -0.272 0.000 2.834 33 F HA 0.548 5.086 4.527 0.017 0.000 0.332 33 F C -0.328 175.355 175.800 -0.195 0.000 1.056 33 F CA -0.331 57.477 58.000 -0.321 0.000 1.178 33 F CB 0.021 38.744 39.000 -0.461 0.000 1.037 33 F HN 0.259 nan 8.300 nan 0.000 0.580 34 V N 2.118 121.655 119.914 -0.629 0.000 3.087 34 V HA 0.708 4.840 4.120 0.019 0.000 0.306 34 V C -1.431 174.554 176.094 -0.182 0.000 1.187 34 V CA -0.844 61.273 62.300 -0.304 0.000 0.999 34 V CB 2.526 34.167 31.823 -0.302 0.000 1.049 34 V HN 0.523 nan 8.190 nan 0.000 0.431 35 R N 3.931 124.423 120.500 -0.013 0.000 2.774 35 R HA 0.803 5.155 4.340 0.019 0.000 0.272 35 R C -2.064 174.334 176.300 0.163 0.000 1.000 35 R CA -0.687 55.434 56.100 0.033 0.000 0.906 35 R CB 2.147 32.429 30.300 -0.030 0.000 1.227 35 R HN 0.605 nan 8.270 nan 0.000 0.468 36 F N 1.100 121.042 119.950 -0.014 0.000 2.596 36 F HA 0.446 4.983 4.527 0.017 0.000 0.311 36 F C -1.865 173.919 175.800 -0.027 0.000 1.116 36 F CA -0.581 57.422 58.000 0.006 0.000 0.957 36 F CB 2.499 41.525 39.000 0.044 0.000 1.250 36 F HN 0.728 nan 8.300 nan 0.000 0.444 37 D N 2.483 122.487 120.400 -0.660 0.000 2.788 37 D HA 0.200 4.851 4.640 0.019 0.000 0.247 37 D C 0.387 176.331 176.300 -0.593 0.000 1.236 37 D CA -0.030 53.720 54.000 -0.417 0.000 0.898 37 D CB 2.171 42.832 40.800 -0.232 0.000 1.401 37 D HN 0.511 nan 8.370 nan 0.000 0.549 38 S N 2.343 117.894 115.700 -0.248 0.000 2.469 38 S HA -0.137 4.344 4.470 0.019 0.000 0.238 38 S C 0.906 175.456 174.600 -0.083 0.000 0.998 38 S CA 0.719 58.873 58.200 -0.076 0.000 0.957 38 S CB 0.081 63.412 63.200 0.217 0.000 0.764 38 S HN 0.387 nan 8.310 nan 0.000 0.514 39 D N 1.905 122.248 120.400 -0.095 0.000 2.340 39 D HA 0.422 5.073 4.640 0.019 0.000 0.220 39 D C 0.704 176.947 176.300 -0.095 0.000 1.039 39 D CA 0.323 54.283 54.000 -0.067 0.000 0.866 39 D CB 0.194 40.968 40.800 -0.044 0.000 0.913 39 D HN 0.595 nan 8.370 nan 0.000 0.523 40 A N -0.082 122.645 122.820 -0.156 0.000 2.407 40 A HA 0.217 4.548 4.320 0.019 0.000 0.248 40 A C 1.686 179.208 177.584 -0.103 0.000 1.082 40 A CA -0.095 51.855 52.037 -0.145 0.000 0.785 40 A CB 0.409 19.284 19.000 -0.208 0.000 1.020 40 A HN 0.094 nan 8.150 nan 0.000 0.489 41 T N 1.124 115.631 114.554 -0.078 0.000 2.620 41 T HA -0.108 4.253 4.350 0.019 0.000 0.267 41 T C 0.890 175.559 174.700 -0.050 0.000 1.044 41 T CA 2.315 64.382 62.100 -0.055 0.000 1.161 41 T CB -0.131 68.708 68.868 -0.048 0.000 0.862 41 T HN 0.537 nan 8.240 nan 0.000 0.438 42 S N 1.790 117.455 115.700 -0.059 0.000 2.395 42 S HA 0.394 4.876 4.470 0.019 0.000 0.207 42 S C -2.742 171.823 174.600 -0.058 0.000 1.454 42 S CA -1.166 57.010 58.200 -0.041 0.000 1.211 42 S CB 1.201 64.386 63.200 -0.024 0.000 1.093 42 S HN 0.142 nan 8.310 nan 0.000 0.472 43 P HA 0.276 nan 4.420 nan 0.000 0.266 43 P C -0.291 177.023 177.300 0.024 0.000 1.215 43 P CA 0.072 63.049 63.100 -0.206 0.000 0.763 43 P CB 0.446 31.971 31.700 -0.292 0.000 0.806 44 R N 1.990 122.509 120.500 0.032 0.000 2.739 44 R HA 0.328 4.680 4.340 0.019 0.000 0.271 44 R C -0.425 176.103 176.300 0.380 0.000 1.010 44 R CA -1.119 55.142 56.100 0.269 0.000 0.897 44 R CB 1.939 32.317 30.300 0.131 0.000 1.236 44 R HN 0.304 nan 8.270 nan 0.000 0.466 45 K N 2.316 123.010 120.400 0.491 0.000 2.451 45 K HA 0.046 4.377 4.320 0.019 0.000 0.280 45 K C -0.443 176.350 176.600 0.322 0.000 1.020 45 K CA 0.668 57.237 56.287 0.470 0.000 1.008 45 K CB 0.594 33.398 32.500 0.507 0.000 0.917 45 K HN 0.520 nan 8.250 nan 0.000 0.478 46 E N 3.682 123.991 120.200 0.181 0.000 2.238 46 E HA 0.292 4.653 4.350 0.019 0.000 0.267 46 E C -2.389 174.175 176.600 -0.060 0.000 0.887 46 E CA -2.119 54.226 56.400 -0.092 0.000 0.769 46 E CB 2.068 31.710 29.700 -0.098 0.000 1.187 46 E HN 0.328 nan 8.360 nan 0.000 0.416 47 P HA 0.134 nan 4.420 nan 0.000 0.275 47 P C -0.229 176.996 177.300 -0.124 0.000 1.228 47 P CA -0.303 62.752 63.100 -0.075 0.000 0.786 47 P CB 1.041 32.618 31.700 -0.204 0.000 0.927 48 R N 0.574 120.996 120.500 -0.132 0.000 2.549 48 R HA 0.489 4.841 4.340 0.019 0.000 0.361 48 R C 0.038 176.216 176.300 -0.203 0.000 0.969 48 R CA -0.272 55.735 56.100 -0.156 0.000 1.158 48 R CB 0.676 30.887 30.300 -0.149 0.000 1.456 48 R HN 0.562 nan 8.270 nan 0.000 0.540 49 A N 1.251 123.871 122.820 -0.332 0.000 2.486 49 A HA 0.621 4.953 4.320 0.019 0.000 0.300 49 A C -2.186 175.070 177.584 -0.547 0.000 1.048 49 A CA -1.248 50.476 52.037 -0.520 0.000 0.696 49 A CB 1.947 20.377 19.000 -0.950 0.000 1.278 49 A HN -0.198 nan 8.150 nan 0.000 0.405 50 P HA -0.128 nan 4.420 nan 0.000 0.218 50 P C 1.377 178.609 177.300 -0.112 0.000 1.149 50 P CA 1.406 64.409 63.100 -0.161 0.000 0.817 50 P CB -0.157 31.523 31.700 -0.034 0.000 0.785 51 W N -0.836 120.463 121.300 -0.002 0.000 2.595 51 W HA 0.076 4.747 4.660 0.018 0.000 0.257 51 W C 1.184 177.689 176.519 -0.023 0.000 1.267 51 W CA -0.125 57.210 57.345 -0.017 0.000 1.300 51 W CB -1.303 28.134 29.460 -0.039 0.000 1.120 51 W HN -0.126 nan 8.180 nan 0.000 0.618 52 I N 1.568 121.984 120.570 -0.257 0.000 3.419 52 I HA -0.032 4.150 4.170 0.019 0.000 0.286 52 I C 2.173 178.365 176.117 0.125 0.000 1.268 52 I CA 0.887 62.120 61.300 -0.111 0.000 1.414 52 I CB -0.282 37.573 38.000 -0.241 0.000 1.074 52 I HN -0.134 nan 8.210 nan 0.000 0.457 53 E N 0.285 120.531 120.200 0.078 0.000 2.153 53 E HA -0.268 4.093 4.350 0.019 0.000 0.194 53 E C 1.802 178.506 176.600 0.174 0.000 0.988 53 E CA 1.194 57.670 56.400 0.126 0.000 0.811 53 E CB -0.092 29.611 29.700 0.005 0.000 0.746 53 E HN 0.685 nan 8.360 nan 0.000 0.466 54 Q N 0.912 120.787 119.800 0.125 0.000 2.515 54 Q HA -0.023 4.329 4.340 0.019 0.000 0.212 54 Q C -0.042 176.017 176.000 0.098 0.000 0.970 54 Q CA 0.446 56.315 55.803 0.109 0.000 0.941 54 Q CB 0.077 28.868 28.738 0.089 0.000 0.998 54 Q HN 0.038 nan 8.270 nan 0.000 0.518 55 E N 1.876 122.112 120.200 0.060 0.000 2.392 55 E HA 0.170 4.531 4.350 0.019 0.000 0.264 55 E C 0.309 176.985 176.600 0.127 0.000 1.024 55 E CA 0.422 56.739 56.400 -0.137 0.000 0.903 55 E CB 0.788 29.916 29.700 -0.953 0.000 0.963 55 E HN 0.368 nan 8.360 nan 0.000 0.432 56 G N 2.790 111.655 108.800 0.108 0.000 2.684 56 G HA2 0.118 4.089 3.960 0.019 0.000 0.255 56 G HA3 0.118 4.089 3.960 0.019 0.000 0.255 56 G C -1.620 173.481 174.900 0.335 0.000 1.219 56 G CA -0.917 44.305 45.100 0.204 0.000 0.901 56 G HN 0.303 nan 8.290 nan 0.000 0.548 57 P HA -0.031 nan 4.420 nan 0.000 0.220 57 P C 1.366 178.833 177.300 0.279 0.000 1.148 57 P CA 1.000 64.304 63.100 0.340 0.000 0.803 57 P CB 0.288 32.111 31.700 0.205 0.000 0.782 58 E N -1.394 118.923 120.200 0.195 0.000 2.051 58 E HA -0.224 4.138 4.350 0.019 0.000 0.192 58 E C 1.915 178.588 176.600 0.122 0.000 0.991 58 E CA 1.151 57.633 56.400 0.137 0.000 0.799 58 E CB -1.380 28.383 29.700 0.106 0.000 0.748 58 E HN 0.313 nan 8.360 nan 0.000 0.449 59 Y N -0.262 120.015 120.300 -0.037 0.000 2.069 59 Y HA -0.334 4.226 4.550 0.017 0.000 0.278 59 Y C 1.840 177.601 175.900 -0.231 0.000 1.175 59 Y CA 2.071 60.050 58.100 -0.201 0.000 1.134 59 Y CB -0.426 37.798 38.460 -0.394 0.000 0.965 59 Y HN 0.106 nan 8.280 nan 0.000 0.498 60 W N 0.619 122.111 121.300 0.320 0.000 2.358 60 W HA -0.169 4.498 4.660 0.011 0.000 0.303 60 W C 2.232 178.799 176.519 0.080 0.000 1.208 60 W CA 1.022 58.492 57.345 0.209 0.000 1.274 60 W CB -0.447 29.138 29.460 0.208 0.000 1.138 60 W HN 0.085 nan 8.180 nan 0.000 0.515 61 D N -0.245 120.307 120.400 0.254 0.000 2.097 61 D HA -0.172 4.479 4.640 0.019 0.000 0.195 61 D C 2.021 178.350 176.300 0.048 0.000 0.989 61 D CA 1.368 55.452 54.000 0.141 0.000 0.827 61 D CB -0.580 40.289 40.800 0.115 0.000 0.966 61 D HN 0.133 nan 8.370 nan 0.000 0.456 62 R N 0.767 121.259 120.500 -0.014 0.000 2.073 62 R HA -0.121 4.230 4.340 0.019 0.000 0.234 62 R C 1.918 178.138 176.300 -0.133 0.000 1.134 62 R CA 1.144 57.198 56.100 -0.078 0.000 0.952 62 R CB 0.099 30.337 30.300 -0.104 0.000 0.850 62 R HN 0.011 nan 8.270 nan 0.000 0.433 63 E N -0.109 119.961 120.200 -0.217 0.000 2.077 63 E HA -0.143 4.218 4.350 0.019 0.000 0.193 63 E C 1.962 178.499 176.600 -0.104 0.000 0.989 63 E CA 1.756 58.018 56.400 -0.230 0.000 0.800 63 E CB -0.283 29.188 29.700 -0.381 0.000 0.746 63 E HN 0.397 nan 8.360 nan 0.000 0.452 64 T N 1.178 115.741 114.554 0.014 0.000 2.746 64 T HA -0.180 4.181 4.350 0.019 0.000 0.267 64 T C 1.872 176.536 174.700 -0.059 0.000 1.039 64 T CA 1.543 63.676 62.100 0.056 0.000 1.142 64 T CB -0.124 68.856 68.868 0.186 0.000 0.866 64 T HN 0.034 nan 8.240 nan 0.000 0.444 65 Q N 0.768 120.537 119.800 -0.051 0.000 2.124 65 Q HA 0.042 4.393 4.340 0.019 0.000 0.202 65 Q C 2.030 177.944 176.000 -0.144 0.000 0.977 65 Q CA 1.340 57.098 55.803 -0.075 0.000 0.850 65 Q CB -0.640 28.070 28.738 -0.047 0.000 0.901 65 Q HN 0.576 nan 8.270 nan 0.000 0.429 66 I N -0.461 120.009 120.570 -0.166 0.000 2.163 66 I HA -0.305 3.876 4.170 0.019 0.000 0.243 66 I C 2.150 178.094 176.117 -0.289 0.000 1.085 66 I CA 1.414 62.599 61.300 -0.192 0.000 1.347 66 I CB -0.288 37.606 38.000 -0.177 0.000 1.044 66 I HN 0.098 nan 8.210 nan 0.000 0.408 67 S N 0.242 115.690 115.700 -0.421 0.000 2.382 67 S HA -0.157 4.325 4.470 0.019 0.000 0.228 67 S C 1.931 176.086 174.600 -0.741 0.000 1.027 67 S CA 1.165 58.918 58.200 -0.745 0.000 0.991 67 S CB -0.133 62.177 63.200 -1.484 0.000 0.823 67 S HN 0.360 nan 8.310 nan 0.000 0.469 68 K N 0.558 120.684 120.400 -0.456 0.000 2.057 68 K HA -0.022 4.309 4.320 0.019 0.000 0.206 68 K C 2.294 178.767 176.600 -0.212 0.000 1.050 68 K CA 1.461 57.630 56.287 -0.196 0.000 0.935 68 K CB -0.470 32.008 32.500 -0.035 0.000 0.715 68 K HN 0.248 nan 8.250 nan 0.000 0.439 69 T N 1.694 116.122 114.554 -0.210 0.000 2.720 69 T HA -0.116 4.245 4.350 0.019 0.000 0.268 69 T C 1.579 176.125 174.700 -0.257 0.000 1.037 69 T CA 1.409 63.397 62.100 -0.187 0.000 1.144 69 T CB -0.252 68.527 68.868 -0.149 0.000 0.864 69 T HN 0.179 nan 8.240 nan 0.000 0.444 70 N N 0.626 119.097 118.700 -0.382 0.000 2.244 70 N HA -0.048 4.703 4.740 0.019 0.000 0.183 70 N C 2.056 177.040 175.510 -0.876 0.000 1.016 70 N CA 1.049 53.791 53.050 -0.513 0.000 0.866 70 N CB -0.737 37.324 38.487 -0.710 0.000 0.980 70 N HN 0.354 nan 8.380 nan 0.000 0.430 71 T N 1.734 115.694 114.554 -0.990 0.000 2.665 71 T HA -0.145 4.216 4.350 0.019 0.000 0.268 71 T C 1.772 176.294 174.700 -0.296 0.000 1.035 71 T CA 1.182 62.861 62.100 -0.702 0.000 1.151 71 T CB -0.117 68.627 68.868 -0.207 0.000 0.862 71 T HN 0.243 nan 8.240 nan 0.000 0.438 72 Q N 0.670 120.342 119.800 -0.213 0.000 2.050 72 Q HA -0.055 4.296 4.340 0.019 0.000 0.202 72 Q C 2.679 178.609 176.000 -0.115 0.000 0.980 72 Q CA 1.521 57.252 55.803 -0.120 0.000 0.840 72 Q CB -1.269 27.410 28.738 -0.099 0.000 0.898 72 Q HN 0.503 nan 8.270 nan 0.000 0.424 73 T N 0.581 115.050 114.554 -0.141 0.000 2.708 73 T HA -0.151 4.210 4.350 0.019 0.000 0.266 73 T C 1.694 176.279 174.700 -0.191 0.000 1.037 73 T CA 1.359 63.370 62.100 -0.149 0.000 1.146 73 T CB -0.406 68.381 68.868 -0.135 0.000 0.865 73 T HN 0.255 nan 8.240 nan 0.000 0.435 74 Y N 1.237 121.460 120.300 -0.129 0.000 2.373 74 Y HA 0.056 4.617 4.550 0.019 0.000 0.293 74 Y C 2.599 178.507 175.900 0.014 0.000 1.129 74 Y CA 0.587 58.685 58.100 -0.003 0.000 1.226 74 Y CB -0.149 38.382 38.460 0.119 0.000 1.000 74 Y HN 0.067 nan 8.280 nan 0.000 0.549 75 R N 0.019 120.561 120.500 0.070 0.000 2.073 75 R HA -0.206 4.145 4.340 0.019 0.000 0.234 75 R C 2.212 178.503 176.300 -0.015 0.000 1.134 75 R CA 1.739 57.865 56.100 0.044 0.000 0.952 75 R CB -0.375 29.940 30.300 0.024 0.000 0.850 75 R HN 0.397 nan 8.270 nan 0.000 0.433 76 E N 0.773 120.936 120.200 -0.062 0.000 2.070 76 E HA -0.238 4.123 4.350 0.019 0.000 0.197 76 E C 1.510 178.022 176.600 -0.146 0.000 1.004 76 E CA 1.473 57.814 56.400 -0.098 0.000 0.805 76 E CB 0.024 29.659 29.700 -0.109 0.000 0.744 76 E HN 0.257 nan 8.360 nan 0.000 0.451 77 N N 0.623 119.209 118.700 -0.189 0.000 2.104 77 N HA -0.176 4.575 4.740 0.019 0.000 0.190 77 N C 2.011 177.399 175.510 -0.203 0.000 1.024 77 N CA 0.949 53.849 53.050 -0.251 0.000 0.853 77 N CB -0.408 37.870 38.487 -0.349 0.000 1.008 77 N HN 0.237 nan 8.380 nan 0.000 0.424 78 L N 0.705 121.888 121.223 -0.066 0.000 2.083 78 L HA -0.103 4.248 4.340 0.019 0.000 0.209 78 L C 2.442 179.269 176.870 -0.072 0.000 1.083 78 L CA 1.080 55.919 54.840 -0.002 0.000 0.752 78 L CB -0.192 41.937 42.059 0.117 0.000 0.899 78 L HN 0.139 nan 8.230 nan 0.000 0.433 79 R N -0.949 119.499 120.500 -0.087 0.000 2.081 79 R HA -0.117 4.234 4.340 0.019 0.000 0.235 79 R C 2.258 178.443 176.300 -0.192 0.000 1.131 79 R CA 1.804 57.844 56.100 -0.099 0.000 0.960 79 R CB -0.587 29.667 30.300 -0.075 0.000 0.856 79 R HN 0.318 nan 8.270 nan 0.000 0.436 80 T N 0.877 115.251 114.554 -0.300 0.000 2.777 80 T HA -0.082 4.279 4.350 0.019 0.000 0.266 80 T C 1.938 176.204 174.700 -0.723 0.000 1.040 80 T CA 1.275 63.060 62.100 -0.524 0.000 1.141 80 T CB -0.186 68.325 68.868 -0.596 0.000 0.868 80 T HN 0.358 nan 8.240 nan 0.000 0.444 81 A N 1.456 123.915 122.820 -0.602 0.000 1.908 81 A HA -0.041 4.290 4.320 0.019 0.000 0.218 81 A C 2.291 179.718 177.584 -0.263 0.000 1.181 81 A CA 1.241 52.931 52.037 -0.579 0.000 0.627 81 A CB -0.948 17.500 19.000 -0.921 0.000 0.818 81 A HN 0.475 nan 8.150 nan 0.000 0.445 82 L N -1.058 120.052 121.223 -0.188 0.000 2.013 82 L HA -0.278 4.073 4.340 0.019 0.000 0.212 82 L C 2.953 179.814 176.870 -0.015 0.000 1.073 82 L CA 1.920 56.721 54.840 -0.066 0.000 0.753 82 L CB -0.547 41.482 42.059 -0.051 0.000 0.890 82 L HN 0.414 nan 8.230 nan 0.000 0.432 83 R N -1.215 119.246 120.500 -0.064 0.000 2.073 83 R HA -0.176 4.176 4.340 0.019 0.000 0.234 83 R C 2.285 178.641 176.300 0.093 0.000 1.134 83 R CA 1.354 57.459 56.100 0.007 0.000 0.952 83 R CB -0.412 29.885 30.300 -0.005 0.000 0.850 83 R HN 0.279 nan 8.270 nan 0.000 0.433 84 Y N -0.872 119.319 120.300 -0.182 0.000 2.352 84 Y HA -0.133 4.428 4.550 0.019 0.000 0.292 84 Y C 1.177 176.818 175.900 -0.432 0.000 1.136 84 Y CA 0.496 58.395 58.100 -0.335 0.000 1.227 84 Y CB -0.277 37.893 38.460 -0.482 0.000 0.991 84 Y HN 0.088 nan 8.280 nan 0.000 0.545 85 Y N -0.087 120.273 120.300 0.099 0.000 2.555 85 Y HA 0.195 4.756 4.550 0.019 0.000 0.259 85 Y C 0.329 176.266 175.900 0.062 0.000 1.179 85 Y CA -0.848 57.302 58.100 0.083 0.000 1.230 85 Y CB -0.425 38.104 38.460 0.116 0.000 1.146 85 Y HN 0.052 nan 8.280 nan 0.000 0.526 86 N N 1.017 119.800 118.700 0.138 0.000 2.721 86 N HA -0.236 4.516 4.740 0.019 0.000 0.249 86 N C -0.546 175.027 175.510 0.106 0.000 1.072 86 N CA 0.805 53.914 53.050 0.097 0.000 0.710 86 N CB -1.282 37.253 38.487 0.080 0.000 0.993 86 N HN 0.553 nan 8.380 nan 0.000 0.547 87 Q N 0.076 119.943 119.800 0.111 0.000 2.205 87 Q HA 0.466 4.818 4.340 0.019 0.000 0.249 87 Q C 0.595 176.648 176.000 0.088 0.000 0.948 87 Q CA -0.620 55.247 55.803 0.106 0.000 0.895 87 Q CB 1.213 30.002 28.738 0.085 0.000 1.249 87 Q HN 0.375 nan 8.270 nan 0.000 0.458 88 S N 0.190 115.955 115.700 0.109 0.000 2.603 88 S HA 0.072 4.554 4.470 0.019 0.000 0.268 88 S C 0.435 175.103 174.600 0.113 0.000 1.317 88 S CA -0.456 57.800 58.200 0.094 0.000 1.012 88 S CB 0.825 64.075 63.200 0.083 0.000 0.926 88 S HN 0.667 nan 8.310 nan 0.000 0.539 89 E N 0.889 121.139 120.200 0.084 0.000 2.511 89 E HA 0.048 4.409 4.350 0.019 0.000 0.196 89 E C 1.685 178.338 176.600 0.088 0.000 1.066 89 E CA 0.476 56.927 56.400 0.085 0.000 0.871 89 E CB -0.215 29.517 29.700 0.055 0.000 0.863 89 E HN 0.781 nan 8.360 nan 0.000 0.520 90 A N 1.045 123.916 122.820 0.085 0.000 2.081 90 A HA 0.152 4.483 4.320 0.019 0.000 0.214 90 A C 1.330 178.944 177.584 0.050 0.000 1.158 90 A CA 0.619 52.691 52.037 0.059 0.000 0.724 90 A CB 0.133 19.159 19.000 0.044 0.000 0.826 90 A HN 0.214 nan 8.150 nan 0.000 0.463 91 G N -0.724 108.125 108.800 0.081 0.000 2.437 91 G HA2 0.432 4.403 3.960 0.019 0.000 0.319 91 G HA3 0.432 4.403 3.960 0.019 0.000 0.319 91 G C -0.206 174.630 174.900 -0.106 0.000 1.158 91 G CA 0.219 45.299 45.100 -0.033 0.000 0.899 91 G HN 0.230 nan 8.290 nan 0.000 0.502 92 S N -0.013 115.533 115.700 -0.256 0.000 2.525 92 S HA 0.527 5.008 4.470 0.019 0.000 0.278 92 S C -0.444 173.848 174.600 -0.513 0.000 1.234 92 S CA -0.693 57.377 58.200 -0.215 0.000 1.058 92 S CB 0.190 63.311 63.200 -0.132 0.000 0.983 92 S HN 0.578 nan 8.310 nan 0.000 0.495 93 H N 2.848 121.915 119.070 -0.004 0.000 2.928 93 H HA 0.544 5.111 4.556 0.019 0.000 0.371 93 H C -0.852 174.468 175.328 -0.014 0.000 1.186 93 H CA -0.673 55.336 56.048 -0.065 0.000 1.134 93 H CB 1.535 31.290 29.762 -0.012 0.000 1.824 93 H HN 0.518 nan 8.280 nan 0.000 0.554 94 I N 2.453 123.049 120.570 0.043 0.000 2.533 94 I HA 0.292 4.473 4.170 0.019 0.000 0.290 94 I C -0.385 175.835 176.117 0.171 0.000 1.056 94 I CA -0.498 60.859 61.300 0.095 0.000 1.057 94 I CB 2.264 40.284 38.000 0.034 0.000 1.240 94 I HN 0.226 nan 8.210 nan 0.000 0.423 95 I N 5.611 126.350 120.570 0.282 0.000 2.412 95 I HA 0.365 4.546 4.170 0.019 0.000 0.296 95 I C -0.429 175.865 176.117 0.293 0.000 0.987 95 I CA -0.433 61.072 61.300 0.343 0.000 1.180 95 I CB 1.742 40.003 38.000 0.435 0.000 1.340 95 I HN 0.523 nan 8.210 nan 0.000 0.455 96 Q N 5.347 125.309 119.800 0.270 0.000 2.377 96 Q HA 0.614 4.966 4.340 0.019 0.000 0.271 96 Q C -0.855 175.300 176.000 0.259 0.000 1.077 96 Q CA -0.898 55.045 55.803 0.235 0.000 0.820 96 Q CB 3.190 32.046 28.738 0.196 0.000 1.347 96 Q HN 0.455 nan 8.270 nan 0.000 0.444 97 R N 2.508 123.125 120.500 0.195 0.000 2.628 97 R HA 0.628 4.979 4.340 0.019 0.000 0.288 97 R C -1.544 174.798 176.300 0.071 0.000 0.980 97 R CA -0.518 55.661 56.100 0.131 0.000 0.891 97 R CB 1.349 31.621 30.300 -0.047 0.000 1.188 97 R HN 0.789 nan 8.270 nan 0.000 0.450 98 M N 3.142 122.794 119.600 0.086 0.000 2.327 98 M HA 0.517 5.008 4.480 0.019 0.000 0.298 98 M C -1.803 174.522 176.300 0.041 0.000 1.065 98 M CA -0.917 54.329 55.300 -0.091 0.000 0.916 98 M CB 2.140 34.660 32.600 -0.133 0.000 1.630 98 M HN 0.655 nan 8.290 nan 0.000 0.442 99 Y N 0.258 120.456 120.300 -0.171 0.000 2.609 99 Y HA 0.964 5.525 4.550 0.018 0.000 0.336 99 Y C -0.610 175.355 175.900 0.109 0.000 1.129 99 Y CA -0.101 58.020 58.100 0.035 0.000 1.040 99 Y CB 1.289 39.779 38.460 0.049 0.000 1.310 99 Y HN 1.232 nan 8.280 nan 0.000 0.460 100 G N -0.316 108.664 108.800 0.299 0.000 2.352 100 G HA2 0.443 4.414 3.960 0.019 0.000 0.283 100 G HA3 0.443 4.414 3.960 0.019 0.000 0.283 100 G C -1.559 173.548 174.900 0.345 0.000 1.308 100 G CA -0.422 44.814 45.100 0.227 0.000 0.892 100 G HN 1.729 nan 8.290 nan 0.000 0.504 101 c N -1.045 117.702 118.600 0.245 0.000 2.898 101 c HA 0.893 5.474 4.570 0.019 0.000 0.304 101 c C -1.347 172.862 174.090 0.199 0.000 1.237 101 c CA -1.230 55.227 56.329 0.214 0.000 1.529 101 c CB 1.705 44.262 42.510 0.079 0.000 2.021 101 c HN 0.739 nan 8.230 nan 0.000 0.474 102 D N 1.232 121.751 120.400 0.197 0.000 2.256 102 D HA 0.648 5.299 4.640 0.019 0.000 0.246 102 D C -0.100 176.247 176.300 0.078 0.000 1.042 102 D CA -0.055 54.035 54.000 0.151 0.000 0.841 102 D CB 2.114 43.027 40.800 0.187 0.000 1.223 102 D HN 0.900 nan 8.370 nan 0.000 0.470 103 V N -1.070 118.886 119.914 0.070 0.000 2.960 103 V HA 0.969 5.101 4.120 0.019 0.000 0.315 103 V C 0.573 176.690 176.094 0.038 0.000 1.087 103 V CA -0.795 61.531 62.300 0.042 0.000 0.982 103 V CB 1.587 33.430 31.823 0.034 0.000 1.039 103 V HN 0.472 nan 8.190 nan 0.000 0.437 104 G N 1.177 109.988 108.800 0.018 0.000 2.563 104 G HA2 0.534 4.505 3.960 0.019 0.000 0.283 104 G HA3 0.534 4.505 3.960 0.019 0.000 0.283 104 G C -1.820 173.095 174.900 0.025 0.000 1.309 104 G CA -1.127 43.977 45.100 0.007 0.000 1.022 104 G HN 0.640 nan 8.290 nan 0.000 0.501 105 P HA -0.074 nan 4.420 nan 0.000 0.218 105 P C 1.146 178.460 177.300 0.024 0.000 1.148 105 P CA 1.514 64.629 63.100 0.025 0.000 0.822 105 P CB 0.123 31.825 31.700 0.003 0.000 0.784 106 D N -1.885 118.520 120.400 0.009 0.000 2.363 106 D HA 0.040 4.692 4.640 0.019 0.000 0.226 106 D C 1.447 177.746 176.300 -0.003 0.000 1.020 106 D CA 0.821 54.821 54.000 0.000 0.000 0.892 106 D CB -1.116 39.680 40.800 -0.006 0.000 0.900 106 D HN 0.222 nan 8.370 nan 0.000 0.531 107 G N 0.213 109.017 108.800 0.006 0.000 2.179 107 G HA2 -0.340 3.631 3.960 0.019 0.000 0.260 107 G HA3 -0.340 3.631 3.960 0.019 0.000 0.260 107 G C 0.275 175.166 174.900 -0.015 0.000 0.977 107 G CA 0.036 45.133 45.100 -0.004 0.000 0.641 107 G HN 0.466 nan 8.290 nan 0.000 0.533 108 R N -0.561 119.930 120.500 -0.014 0.000 2.582 108 R HA 0.486 4.837 4.340 0.019 0.000 0.271 108 R C 0.544 176.833 176.300 -0.019 0.000 1.078 108 R CA -0.878 55.210 56.100 -0.021 0.000 1.127 108 R CB 0.785 31.073 30.300 -0.021 0.000 1.038 108 R HN 0.231 nan 8.270 nan 0.000 0.500 109 L N 3.176 124.381 121.223 -0.029 0.000 2.584 109 L HA -0.082 4.269 4.340 0.019 0.000 0.272 109 L C 0.591 177.445 176.870 -0.027 0.000 1.195 109 L CA 0.888 55.710 54.840 -0.030 0.000 0.920 109 L CB 0.218 42.250 42.059 -0.045 0.000 1.173 109 L HN 0.654 nan 8.230 nan 0.000 0.489 110 L N 4.844 126.057 121.223 -0.017 0.000 2.200 110 L HA 0.231 4.583 4.340 0.019 0.000 0.200 110 L C 0.732 177.571 176.870 -0.051 0.000 1.072 110 L CA 0.387 55.215 54.840 -0.021 0.000 0.787 110 L CB -0.164 41.897 42.059 0.002 0.000 0.957 110 L HN 0.806 nan 8.230 nan 0.000 0.459 111 R N -1.145 119.315 120.500 -0.067 0.000 2.709 111 R HA 0.558 4.910 4.340 0.019 0.000 0.270 111 R C -1.035 175.117 176.300 -0.246 0.000 1.038 111 R CA -0.590 55.398 56.100 -0.186 0.000 0.872 111 R CB 0.751 30.886 30.300 -0.275 0.000 1.259 111 R HN -0.100 nan 8.270 nan 0.000 0.473 112 G N 0.580 109.186 108.800 -0.323 0.000 2.489 112 G HA2 0.709 4.680 3.960 0.019 0.000 0.327 112 G HA3 0.709 4.680 3.960 0.019 0.000 0.327 112 G C -1.711 172.937 174.900 -0.419 0.000 1.189 112 G CA -0.776 44.202 45.100 -0.203 0.000 0.962 112 G HN 0.387 nan 8.290 nan 0.000 0.486 113 Y N -0.644 119.719 120.300 0.105 0.000 2.504 113 Y HA 0.543 5.104 4.550 0.019 0.000 0.344 113 Y C -0.923 175.093 175.900 0.193 0.000 1.023 113 Y CA -1.058 57.112 58.100 0.118 0.000 1.020 113 Y CB 3.170 41.687 38.460 0.094 0.000 1.282 113 Y HN 0.468 nan 8.280 nan 0.000 0.454 114 D N 2.263 122.873 120.400 0.350 0.000 2.354 114 D HA 0.244 4.895 4.640 0.019 0.000 0.230 114 D C -1.505 175.023 176.300 0.380 0.000 1.361 114 D CA -0.353 53.857 54.000 0.350 0.000 0.992 114 D CB 0.919 41.887 40.800 0.280 0.000 1.409 114 D HN 0.688 nan 8.370 nan 0.000 0.573 115 Q N 1.766 121.770 119.800 0.341 0.000 2.394 115 Q HA 0.626 4.977 4.340 0.019 0.000 0.273 115 Q C -1.191 175.014 176.000 0.343 0.000 1.089 115 Q CA -0.958 55.054 55.803 0.349 0.000 0.812 115 Q CB 2.559 31.466 28.738 0.282 0.000 1.353 115 Q HN 0.253 nan 8.270 nan 0.000 0.438 116 D N 0.235 120.871 120.400 0.392 0.000 2.433 116 D HA 0.723 5.374 4.640 0.019 0.000 0.236 116 D C -1.300 175.229 176.300 0.381 0.000 1.026 116 D CA -0.486 53.750 54.000 0.394 0.000 0.884 116 D CB 1.855 42.937 40.800 0.469 0.000 1.384 116 D HN 0.588 nan 8.370 nan 0.000 0.477 117 A N 0.977 123.996 122.820 0.331 0.000 2.423 117 A HA 0.688 5.019 4.320 0.019 0.000 0.304 117 A C -1.904 175.864 177.584 0.307 0.000 1.104 117 A CA -0.629 51.596 52.037 0.313 0.000 0.757 117 A CB 1.167 20.305 19.000 0.231 0.000 1.313 117 A HN 0.543 nan 8.150 nan 0.000 0.423 118 Y N 0.860 121.234 120.300 0.123 0.000 2.346 118 Y HA 0.418 4.979 4.550 0.019 0.000 0.332 118 Y C -0.420 175.499 175.900 0.031 0.000 0.985 118 Y CA -1.035 57.083 58.100 0.030 0.000 1.112 118 Y CB 1.218 39.648 38.460 -0.050 0.000 1.170 118 Y HN 0.878 nan 8.280 nan 0.000 0.447 119 D N 4.609 124.777 120.400 -0.386 0.000 2.701 119 D HA -0.191 4.460 4.640 0.019 0.000 0.235 119 D C 1.214 177.443 176.300 -0.118 0.000 1.155 119 D CA 1.984 55.792 54.000 -0.320 0.000 0.649 119 D CB -1.092 39.420 40.800 -0.480 0.000 1.050 119 D HN 1.283 nan 8.370 nan 0.000 0.425 120 G N -0.710 108.075 108.800 -0.024 0.000 2.162 120 G HA2 -0.367 3.604 3.960 0.019 0.000 0.260 120 G HA3 -0.367 3.604 3.960 0.019 0.000 0.260 120 G C 0.285 175.219 174.900 0.055 0.000 0.976 120 G CA 0.831 45.945 45.100 0.023 0.000 0.655 120 G HN 0.494 nan 8.290 nan 0.000 0.533 121 K N 0.679 121.127 120.400 0.081 0.000 2.207 121 K HA 0.404 4.735 4.320 0.019 0.000 0.255 121 K C -0.684 176.028 176.600 0.187 0.000 0.941 121 K CA -1.074 55.281 56.287 0.113 0.000 0.825 121 K CB 1.151 33.708 32.500 0.095 0.000 1.119 121 K HN 0.056 nan 8.250 nan 0.000 0.430 122 D N 1.442 121.947 120.400 0.175 0.000 2.571 122 D HA -0.126 4.525 4.640 0.019 0.000 0.231 122 D C 0.091 176.563 176.300 0.287 0.000 1.133 122 D CA 0.824 54.953 54.000 0.215 0.000 0.862 122 D CB 0.336 41.233 40.800 0.163 0.000 1.179 122 D HN 0.486 nan 8.370 nan 0.000 0.474 123 Y N 2.153 122.560 120.300 0.179 0.000 2.740 123 Y HA 0.411 4.972 4.550 0.019 0.000 0.257 123 Y C 0.044 176.018 175.900 0.123 0.000 1.064 123 Y CA -0.022 58.183 58.100 0.175 0.000 1.351 123 Y CB 0.632 39.217 38.460 0.207 0.000 1.439 123 Y HN 0.426 nan 8.280 nan 0.000 0.488 124 I N 0.695 121.405 120.570 0.233 0.000 2.827 124 I HA 0.676 4.858 4.170 0.019 0.000 0.298 124 I C -1.849 174.477 176.117 0.349 0.000 1.235 124 I CA -1.073 60.309 61.300 0.138 0.000 1.021 124 I CB 2.159 40.116 38.000 -0.071 0.000 1.259 124 I HN 0.171 nan 8.210 nan 0.000 0.427 125 A N 5.943 129.008 122.820 0.408 0.000 2.455 125 A HA 0.623 4.954 4.320 0.019 0.000 0.300 125 A C -1.588 176.304 177.584 0.513 0.000 1.040 125 A CA -0.530 51.773 52.037 0.443 0.000 0.697 125 A CB 1.575 20.744 19.000 0.281 0.000 1.265 125 A HN 0.639 nan 8.150 nan 0.000 0.407 126 L N 2.364 123.822 121.223 0.393 0.000 2.462 126 L HA 0.184 4.536 4.340 0.019 0.000 0.272 126 L C 0.152 176.957 176.870 -0.108 0.000 1.166 126 L CA 0.236 54.975 54.840 -0.168 0.000 0.880 126 L CB -0.148 41.742 42.059 -0.281 0.000 1.142 126 L HN 0.710 nan 8.230 nan 0.000 0.473 127 N N 3.288 121.868 118.700 -0.200 0.000 2.399 127 N HA -0.014 4.737 4.740 0.019 0.000 0.250 127 N C 0.755 176.176 175.510 -0.147 0.000 1.272 127 N CA -0.139 52.842 53.050 -0.115 0.000 0.928 127 N CB 0.495 38.921 38.487 -0.101 0.000 1.158 127 N HN 0.703 nan 8.380 nan 0.000 0.463 128 E N 0.239 120.369 120.200 -0.116 0.000 2.209 128 E HA -0.221 4.141 4.350 0.019 0.000 0.196 128 E C 0.338 176.855 176.600 -0.137 0.000 0.993 128 E CA 1.127 57.441 56.400 -0.143 0.000 0.819 128 E CB 0.069 29.700 29.700 -0.115 0.000 0.745 128 E HN 0.558 nan 8.360 nan 0.000 0.477 129 D N 0.416 120.742 120.400 -0.122 0.000 2.350 129 D HA -0.206 4.445 4.640 0.019 0.000 0.216 129 D C 1.100 177.319 176.300 -0.136 0.000 0.968 129 D CA 0.581 54.513 54.000 -0.113 0.000 0.894 129 D CB -0.508 40.235 40.800 -0.095 0.000 0.909 129 D HN 0.402 nan 8.370 nan 0.000 0.520 130 L N -0.887 120.227 121.223 -0.181 0.000 3.976 130 L HA -0.245 4.106 4.340 0.019 0.000 0.418 130 L C 0.507 177.246 176.870 -0.219 0.000 1.177 130 L CA 0.595 55.312 54.840 -0.206 0.000 0.968 130 L CB -2.534 39.445 42.059 -0.133 0.000 1.933 130 L HN 0.075 nan 8.230 nan 0.000 0.976 131 S N -2.219 113.335 115.700 -0.243 0.000 2.651 131 S HA 0.209 4.690 4.470 0.019 0.000 0.259 131 S C 0.447 174.905 174.600 -0.236 0.000 1.073 131 S CA 0.368 58.455 58.200 -0.188 0.000 1.090 131 S CB 1.150 64.288 63.200 -0.104 0.000 1.042 131 S HN 0.672 nan 8.310 nan 0.000 0.581 132 S N -0.154 115.329 115.700 -0.363 0.000 2.638 132 S HA 0.792 5.274 4.470 0.019 0.000 0.274 132 S C -2.031 172.287 174.600 -0.471 0.000 1.157 132 S CA -0.976 57.051 58.200 -0.288 0.000 0.826 132 S CB 1.030 64.178 63.200 -0.087 0.000 1.139 132 S HN 0.328 nan 8.310 nan 0.000 0.474 133 W N 0.189 121.530 121.300 0.068 0.000 2.706 133 W HA 0.650 5.321 4.660 0.018 0.000 0.346 133 W C -0.516 176.025 176.519 0.037 0.000 1.071 133 W CA -0.602 56.791 57.345 0.079 0.000 1.206 133 W CB 1.940 31.464 29.460 0.106 0.000 1.413 133 W HN 0.600 nan 8.180 nan 0.000 0.542 134 T N 2.287 117.013 114.554 0.287 0.000 2.772 134 T HA 0.632 4.993 4.350 0.019 0.000 0.288 134 T C -0.285 174.489 174.700 0.123 0.000 0.994 134 T CA -0.445 61.751 62.100 0.160 0.000 0.951 134 T CB 0.682 69.621 68.868 0.117 0.000 0.933 134 T HN 0.498 nan 8.240 nan 0.000 0.447 135 A N 2.167 125.003 122.820 0.028 0.000 2.301 135 A HA 0.756 5.088 4.320 0.019 0.000 0.312 135 A C 1.311 178.850 177.584 -0.076 0.000 1.182 135 A CA -0.569 51.408 52.037 -0.101 0.000 0.826 135 A CB 0.544 19.430 19.000 -0.190 0.000 1.134 135 A HN 0.945 nan 8.150 nan 0.000 0.501 136 A N 1.812 124.576 122.820 -0.094 0.000 2.067 136 A HA 0.353 4.684 4.320 0.019 0.000 0.217 136 A C 0.580 178.159 177.584 -0.007 0.000 1.156 136 A CA 1.629 53.660 52.037 -0.010 0.000 0.683 136 A CB -0.352 18.680 19.000 0.053 0.000 0.808 136 A HN 0.992 nan 8.150 nan 0.000 0.455 137 D N -4.903 115.461 120.400 -0.061 0.000 2.779 137 D HA 0.190 4.841 4.640 0.019 0.000 0.331 137 D C 0.511 176.743 176.300 -0.113 0.000 1.331 137 D CA 0.297 54.280 54.000 -0.027 0.000 0.866 137 D CB -0.190 40.667 40.800 0.094 0.000 1.409 137 D HN -0.039 nan 8.370 nan 0.000 0.486 138 T N -3.173 111.321 114.554 -0.100 0.000 2.995 138 T HA 0.149 4.511 4.350 0.019 0.000 0.269 138 T C 1.802 176.331 174.700 -0.285 0.000 1.091 138 T CA 1.180 63.179 62.100 -0.169 0.000 1.128 138 T CB -0.481 68.307 68.868 -0.133 0.000 0.891 138 T HN 0.580 nan 8.240 nan 0.000 0.492 139 A N 2.080 124.706 122.820 -0.323 0.000 1.855 139 A HA 0.396 4.727 4.320 0.019 0.000 0.215 139 A C 2.836 180.156 177.584 -0.440 0.000 1.191 139 A CA 1.612 53.361 52.037 -0.481 0.000 0.613 139 A CB -1.461 17.108 19.000 -0.719 0.000 0.829 139 A HN 0.714 nan 8.150 nan 0.000 0.442 140 A N -0.710 121.791 122.820 -0.532 0.000 2.024 140 A HA -0.216 4.116 4.320 0.019 0.000 0.220 140 A C 2.056 179.300 177.584 -0.567 0.000 1.164 140 A CA 1.671 53.162 52.037 -0.910 0.000 0.643 140 A CB -0.575 17.732 19.000 -1.156 0.000 0.806 140 A HN 0.688 nan 8.150 nan 0.000 0.451 141 Q N -0.558 118.999 119.800 -0.404 0.000 2.170 141 Q HA -0.135 4.216 4.340 0.019 0.000 0.203 141 Q C 1.894 177.690 176.000 -0.340 0.000 0.976 141 Q CA 1.199 56.815 55.803 -0.310 0.000 0.858 141 Q CB -0.279 28.324 28.738 -0.226 0.000 0.907 141 Q HN 0.633 nan 8.270 nan 0.000 0.433 142 I N 0.532 120.848 120.570 -0.423 0.000 2.127 142 I HA -0.247 3.935 4.170 0.019 0.000 0.241 142 I C 2.168 178.061 176.117 -0.374 0.000 1.075 142 I CA 1.567 62.602 61.300 -0.442 0.000 1.334 142 I CB -1.597 35.943 38.000 -0.767 0.000 1.040 142 I HN 0.209 nan 8.210 nan 0.000 0.405 143 T N 0.562 114.873 114.554 -0.406 0.000 2.665 143 T HA -0.289 4.072 4.350 0.019 0.000 0.268 143 T C 1.883 176.064 174.700 -0.865 0.000 1.035 143 T CA 1.885 63.610 62.100 -0.624 0.000 1.151 143 T CB -0.334 68.114 68.868 -0.701 0.000 0.862 143 T HN 0.399 nan 8.240 nan 0.000 0.438 144 Q N 0.658 120.051 119.800 -0.678 0.000 2.061 144 Q HA -0.176 4.175 4.340 0.019 0.000 0.204 144 Q C 2.452 178.295 176.000 -0.263 0.000 0.984 144 Q CA 1.497 56.999 55.803 -0.502 0.000 0.846 144 Q CB -0.043 28.531 28.738 -0.272 0.000 0.902 144 Q HN 0.470 nan 8.270 nan 0.000 0.421 145 R N 0.085 120.456 120.500 -0.214 0.000 2.081 145 R HA -0.119 4.233 4.340 0.019 0.000 0.235 145 R C 2.389 178.653 176.300 -0.059 0.000 1.131 145 R CA 1.734 57.770 56.100 -0.105 0.000 0.960 145 R CB -0.110 30.123 30.300 -0.112 0.000 0.856 145 R HN 0.193 nan 8.270 nan 0.000 0.436 146 K N -0.557 119.785 120.400 -0.096 0.000 2.063 146 K HA -0.176 4.155 4.320 0.019 0.000 0.208 146 K C 1.768 178.478 176.600 0.183 0.000 1.048 146 K CA 1.382 57.683 56.287 0.023 0.000 0.928 146 K CB -0.081 32.431 32.500 0.021 0.000 0.713 146 K HN 0.217 nan 8.250 nan 0.000 0.442 147 W N 1.566 122.762 121.300 -0.173 0.000 2.453 147 W HA 0.000 4.672 4.660 0.020 0.000 0.289 147 W C 1.769 178.281 176.519 -0.011 0.000 1.215 147 W CA 0.348 57.579 57.345 -0.190 0.000 1.297 147 W CB -0.627 28.490 29.460 -0.572 0.000 1.113 147 W HN 0.173 nan 8.180 nan 0.000 0.551 148 E N 0.164 120.503 120.200 0.231 0.000 2.051 148 E HA -0.170 4.191 4.350 0.019 0.000 0.192 148 E C 2.349 179.040 176.600 0.150 0.000 0.991 148 E CA 1.670 58.205 56.400 0.226 0.000 0.799 148 E CB -0.473 29.328 29.700 0.168 0.000 0.748 148 E HN 0.098 nan 8.360 nan 0.000 0.449 149 A N 1.195 124.078 122.820 0.105 0.000 1.908 149 A HA -0.130 4.201 4.320 0.019 0.000 0.218 149 A C 2.237 179.866 177.584 0.075 0.000 1.181 149 A CA 1.802 53.883 52.037 0.073 0.000 0.627 149 A CB -0.468 18.561 19.000 0.049 0.000 0.818 149 A HN 0.287 nan 8.150 nan 0.000 0.445 150 A N -1.821 121.055 122.820 0.094 0.000 2.275 150 A HA 0.334 4.666 4.320 0.019 0.000 0.212 150 A C 0.984 178.609 177.584 0.067 0.000 1.201 150 A CA 0.256 52.333 52.037 0.066 0.000 0.843 150 A CB -0.274 18.759 19.000 0.054 0.000 0.873 150 A HN 0.452 nan 8.150 nan 0.000 0.492 151 R N -1.284 119.282 120.500 0.110 0.000 3.333 151 R HA -0.159 4.192 4.340 0.019 0.000 0.256 151 R C 0.625 176.993 176.300 0.113 0.000 1.010 151 R CA 0.508 56.679 56.100 0.118 0.000 0.680 151 R CB -2.422 27.921 30.300 0.072 0.000 1.102 151 R HN 0.344 nan 8.270 nan 0.000 0.440 152 V N -0.371 119.635 119.914 0.153 0.000 2.427 152 V HA -0.275 3.856 4.120 0.019 0.000 0.248 152 V C 2.630 178.861 176.094 0.229 0.000 1.051 152 V CA 2.273 64.627 62.300 0.091 0.000 1.048 152 V CB -0.385 31.334 31.823 -0.173 0.000 0.666 152 V HN 0.688 nan 8.190 nan 0.000 0.456 153 A N 0.056 123.099 122.820 0.371 0.000 1.940 153 A HA -0.248 4.083 4.320 0.019 0.000 0.219 153 A C 2.116 179.709 177.584 0.015 0.000 1.176 153 A CA 1.991 54.079 52.037 0.086 0.000 0.631 153 A CB -0.455 18.451 19.000 -0.157 0.000 0.814 153 A HN 0.552 nan 8.150 nan 0.000 0.446 154 E N -0.020 120.206 120.200 0.045 0.000 2.110 154 E HA -0.189 4.172 4.350 0.019 0.000 0.193 154 E C 2.216 178.831 176.600 0.024 0.000 0.988 154 E CA 1.547 57.960 56.400 0.021 0.000 0.804 154 E CB -0.257 29.459 29.700 0.027 0.000 0.745 154 E HN 0.775 nan 8.360 nan 0.000 0.458 155 Q N 0.251 120.069 119.800 0.030 0.000 2.079 155 Q HA -0.166 4.185 4.340 0.019 0.000 0.200 155 Q C 1.533 177.562 176.000 0.048 0.000 0.974 155 Q CA 1.374 57.190 55.803 0.022 0.000 0.840 155 Q CB -0.029 28.699 28.738 -0.016 0.000 0.898 155 Q HN 0.238 nan 8.270 nan 0.000 0.430 156 D N 0.136 120.563 120.400 0.045 0.000 2.117 156 D HA -0.140 4.511 4.640 0.019 0.000 0.197 156 D C 1.746 178.112 176.300 0.109 0.000 0.987 156 D CA 0.911 54.963 54.000 0.087 0.000 0.829 156 D CB -0.127 40.705 40.800 0.053 0.000 0.961 156 D HN 0.122 nan 8.370 nan 0.000 0.460 157 R N 0.514 121.033 120.500 0.033 0.000 2.083 157 R HA -0.118 4.233 4.340 0.019 0.000 0.237 157 R C 2.063 178.379 176.300 0.026 0.000 1.137 157 R CA 1.584 57.688 56.100 0.008 0.000 0.951 157 R CB -0.185 30.101 30.300 -0.025 0.000 0.851 157 R HN 0.118 nan 8.270 nan 0.000 0.434 158 A N -0.008 122.837 122.820 0.043 0.000 1.902 158 A HA -0.220 4.111 4.320 0.019 0.000 0.217 158 A C 2.018 179.641 177.584 0.064 0.000 1.181 158 A CA 1.388 53.449 52.037 0.040 0.000 0.623 158 A CB -0.876 18.150 19.000 0.044 0.000 0.818 158 A HN 0.648 nan 8.150 nan 0.000 0.443 159 Y N 0.574 120.881 120.300 0.012 0.000 2.114 159 Y HA -0.154 4.407 4.550 0.018 0.000 0.284 159 Y C 1.879 177.814 175.900 0.059 0.000 1.143 159 Y CA 1.983 60.106 58.100 0.039 0.000 1.135 159 Y CB -0.390 38.100 38.460 0.050 0.000 0.980 159 Y HN 0.195 nan 8.280 nan 0.000 0.499 160 L N 0.047 121.222 121.223 -0.080 0.000 2.141 160 L HA -0.149 4.202 4.340 0.019 0.000 0.209 160 L C 2.109 178.878 176.870 -0.168 0.000 1.094 160 L CA 1.577 56.319 54.840 -0.164 0.000 0.763 160 L CB -0.428 41.653 42.059 0.038 0.000 0.908 160 L HN 0.271 nan 8.230 nan 0.000 0.437 161 E N -0.500 119.634 120.200 -0.110 0.000 2.385 161 E HA 0.005 4.366 4.350 0.019 0.000 0.194 161 E C 1.665 178.205 176.600 -0.101 0.000 1.013 161 E CA 0.497 56.843 56.400 -0.089 0.000 0.866 161 E CB 0.220 29.886 29.700 -0.055 0.000 0.832 161 E HN 0.526 nan 8.360 nan 0.000 0.500 162 G N 0.957 109.680 108.800 -0.128 0.000 2.754 162 G HA2 -0.017 3.954 3.960 0.019 0.000 0.210 162 G HA3 -0.017 3.954 3.960 0.019 0.000 0.210 162 G C 1.027 175.838 174.900 -0.149 0.000 2.092 162 G CA -0.322 44.716 45.100 -0.103 0.000 0.766 162 G HN 0.079 nan 8.290 nan 0.000 0.745 163 L N 0.796 121.933 121.223 -0.144 0.000 2.081 163 L HA -0.094 4.257 4.340 0.019 0.000 0.212 163 L C 2.737 179.468 176.870 -0.233 0.000 1.080 163 L CA 1.969 56.743 54.840 -0.110 0.000 0.754 163 L CB -0.838 41.272 42.059 0.085 0.000 0.893 163 L HN 0.402 nan 8.230 nan 0.000 0.433 164 c N -1.317 116.924 118.600 -0.598 0.000 2.436 164 c HA -0.146 4.435 4.570 0.019 0.000 0.277 164 c C 2.897 176.868 174.090 -0.198 0.000 1.241 164 c CA 1.490 57.536 56.329 -0.471 0.000 1.721 164 c CB -0.979 41.125 42.510 -0.676 0.000 2.043 164 c HN 0.589 nan 8.230 nan 0.000 0.472 165 V N -0.519 119.282 119.914 -0.188 0.000 2.427 165 V HA -0.115 4.016 4.120 0.019 0.000 0.248 165 V C 2.143 178.155 176.094 -0.136 0.000 1.051 165 V CA 2.361 64.587 62.300 -0.124 0.000 1.048 165 V CB -1.159 30.607 31.823 -0.095 0.000 0.666 165 V HN 0.611 nan 8.190 nan 0.000 0.456 166 E N 1.935 122.050 120.200 -0.141 0.000 2.047 166 E HA -0.151 4.210 4.350 0.019 0.000 0.191 166 E C 2.497 178.975 176.600 -0.203 0.000 0.987 166 E CA 1.879 58.200 56.400 -0.133 0.000 0.799 166 E CB -0.286 29.357 29.700 -0.095 0.000 0.752 166 E HN 0.869 nan 8.360 nan 0.000 0.449 167 S N 1.065 116.617 115.700 -0.247 0.000 2.368 167 S HA -0.151 4.331 4.470 0.019 0.000 0.224 167 S C 2.089 176.185 174.600 -0.840 0.000 1.029 167 S CA 0.757 58.655 58.200 -0.503 0.000 0.988 167 S CB -0.398 62.609 63.200 -0.322 0.000 0.838 167 S HN 0.167 nan 8.310 nan 0.000 0.462 168 L N 2.192 123.145 121.223 -0.450 0.000 2.012 168 L HA 0.006 4.357 4.340 0.019 0.000 0.210 168 L C 2.634 179.337 176.870 -0.277 0.000 1.073 168 L CA 1.675 56.336 54.840 -0.298 0.000 0.748 168 L CB -0.904 41.097 42.059 -0.095 0.000 0.891 168 L HN 0.227 nan 8.230 nan 0.000 0.431 169 R N -0.730 119.636 120.500 -0.224 0.000 2.103 169 R HA -0.228 4.123 4.340 0.019 0.000 0.242 169 R C 2.464 178.645 176.300 -0.197 0.000 1.142 169 R CA 1.933 57.926 56.100 -0.179 0.000 0.960 169 R CB -0.498 29.725 30.300 -0.129 0.000 0.858 169 R HN 0.434 nan 8.270 nan 0.000 0.439 170 R N -0.013 120.343 120.500 -0.240 0.000 2.075 170 R HA -0.155 4.197 4.340 0.019 0.000 0.232 170 R C 1.798 178.040 176.300 -0.098 0.000 1.126 170 R CA 1.393 57.393 56.100 -0.167 0.000 0.963 170 R CB -0.181 30.024 30.300 -0.158 0.000 0.858 170 R HN 0.184 nan 8.270 nan 0.000 0.435 171 Y N 0.992 121.162 120.300 -0.216 0.000 2.224 171 Y HA -0.138 4.423 4.550 0.017 0.000 0.289 171 Y C 2.134 177.636 175.900 -0.664 0.000 1.146 171 Y CA 0.716 58.563 58.100 -0.421 0.000 1.182 171 Y CB -0.670 37.485 38.460 -0.508 0.000 0.983 171 Y HN 0.052 nan 8.280 nan 0.000 0.524 172 L N -0.436 120.572 121.223 -0.359 0.000 2.093 172 L HA -0.193 4.159 4.340 0.019 0.000 0.208 172 L C 2.477 179.155 176.870 -0.319 0.000 1.085 172 L CA 1.663 56.245 54.840 -0.430 0.000 0.755 172 L CB -0.386 41.427 42.059 -0.409 0.000 0.904 172 L HN 0.118 nan 8.230 nan 0.000 0.435 173 E N 0.652 120.723 120.200 -0.215 0.000 2.028 173 E HA -0.184 4.178 4.350 0.019 0.000 0.191 173 E C 1.918 178.448 176.600 -0.118 0.000 0.988 173 E CA 1.383 57.700 56.400 -0.138 0.000 0.799 173 E CB -0.056 29.590 29.700 -0.091 0.000 0.755 173 E HN 0.288 nan 8.360 nan 0.000 0.447 174 N N -0.200 118.442 118.700 -0.097 0.000 2.223 174 N HA -0.071 4.681 4.740 0.019 0.000 0.185 174 N C 1.292 176.768 175.510 -0.056 0.000 1.016 174 N CA 1.430 54.469 53.050 -0.018 0.000 0.863 174 N CB -0.411 38.134 38.487 0.097 0.000 0.983 174 N HN 0.287 nan 8.380 nan 0.000 0.429 175 G N 0.720 109.316 108.800 -0.341 0.000 3.523 175 G HA2 -0.004 3.968 3.960 0.019 0.000 0.270 175 G HA3 -0.004 3.968 3.960 0.019 0.000 0.270 175 G C 1.186 175.882 174.900 -0.339 0.000 1.134 175 G CA -0.241 44.536 45.100 -0.539 0.000 0.825 175 G HN 0.382 nan 8.290 nan 0.000 0.534 176 K N 0.859 121.134 120.400 -0.208 0.000 2.211 176 K HA -0.140 4.191 4.320 0.019 0.000 0.204 176 K C 1.793 178.345 176.600 -0.080 0.000 1.047 176 K CA 1.488 57.688 56.287 -0.146 0.000 0.935 176 K CB -0.189 32.253 32.500 -0.097 0.000 0.728 176 K HN 0.424 nan 8.250 nan 0.000 0.452 177 E N 1.612 121.781 120.200 -0.051 0.000 2.204 177 E HA -0.189 4.172 4.350 0.019 0.000 0.195 177 E C 1.315 177.907 176.600 -0.013 0.000 0.990 177 E CA 1.887 58.279 56.400 -0.014 0.000 0.821 177 E CB 0.025 29.730 29.700 0.008 0.000 0.750 177 E HN 0.599 nan 8.360 nan 0.000 0.477 178 T N -1.850 112.682 114.554 -0.037 0.000 3.098 178 T HA 0.148 4.510 4.350 0.019 0.000 0.246 178 T C 2.026 176.685 174.700 -0.067 0.000 0.983 178 T CA 0.005 62.074 62.100 -0.051 0.000 1.094 178 T CB -0.516 68.345 68.868 -0.013 0.000 1.035 178 T HN 0.095 nan 8.240 nan 0.000 0.456 179 L N 0.890 122.044 121.223 -0.116 0.000 2.201 179 L HA 0.077 4.429 4.340 0.019 0.000 0.212 179 L C 2.205 179.113 176.870 0.063 0.000 1.105 179 L CA 1.192 55.994 54.840 -0.064 0.000 0.775 179 L CB -0.575 41.289 42.059 -0.325 0.000 0.913 179 L HN 0.350 nan 8.230 nan 0.000 0.440 180 Q N -0.121 119.687 119.800 0.014 0.000 2.201 180 Q HA 0.175 4.526 4.340 0.019 0.000 0.236 180 Q C 0.080 176.147 176.000 0.112 0.000 0.857 180 Q CA -0.084 55.773 55.803 0.091 0.000 1.025 180 Q CB 0.655 29.401 28.738 0.012 0.000 1.124 180 Q HN 0.233 nan 8.270 nan 0.000 0.473 181 R N 0.874 121.455 120.500 0.135 0.000 2.409 181 R HA 0.569 4.920 4.340 0.019 0.000 0.313 181 R C -1.366 175.083 176.300 0.248 0.000 0.953 181 R CA -0.241 55.943 56.100 0.140 0.000 0.849 181 R CB 1.246 31.594 30.300 0.081 0.000 1.171 181 R HN 0.088 nan 8.270 nan 0.000 0.458 182 A N 3.926 126.894 122.820 0.248 0.000 2.301 182 A HA 0.314 4.645 4.320 0.019 0.000 0.298 182 A C -0.887 176.884 177.584 0.312 0.000 1.185 182 A CA -0.621 51.619 52.037 0.339 0.000 0.830 182 A CB 0.669 19.819 19.000 0.249 0.000 1.112 182 A HN 0.706 nan 8.150 nan 0.000 0.508 183 D N 4.496 125.128 120.400 0.386 0.000 2.329 183 D HA 0.386 5.037 4.640 0.019 0.000 0.232 183 D C -2.433 174.012 176.300 0.242 0.000 1.088 183 D CA -0.992 53.171 54.000 0.272 0.000 0.835 183 D CB 1.626 42.574 40.800 0.247 0.000 1.078 183 D HN 0.333 nan 8.370 nan 0.000 0.495 184 P HA 0.195 nan 4.420 nan 0.000 0.274 184 P C -2.619 174.690 177.300 0.015 0.000 1.237 184 P CA -1.354 61.784 63.100 0.063 0.000 0.793 184 P CB 0.173 31.933 31.700 0.101 0.000 0.977 185 P HA 0.177 nan 4.420 nan 0.000 0.275 185 P C -0.573 176.789 177.300 0.103 0.000 1.227 185 P CA 0.013 63.157 63.100 0.075 0.000 0.781 185 P CB 0.569 32.212 31.700 -0.095 0.000 0.906 186 K N 1.469 121.967 120.400 0.164 0.000 2.258 186 K HA 0.428 4.759 4.320 0.019 0.000 0.284 186 K C 0.492 177.218 176.600 0.210 0.000 1.051 186 K CA -0.261 56.114 56.287 0.147 0.000 0.923 186 K CB 0.507 33.081 32.500 0.122 0.000 1.046 186 K HN 0.492 nan 8.250 nan 0.000 0.474 187 T N 0.172 114.841 114.554 0.192 0.000 2.893 187 T HA 0.510 4.871 4.350 0.019 0.000 0.291 187 T C -0.764 174.126 174.700 0.317 0.000 1.028 187 T CA -0.973 61.270 62.100 0.238 0.000 0.995 187 T CB 1.400 70.339 68.868 0.118 0.000 1.051 187 T HN 0.816 nan 8.240 nan 0.000 0.470 188 H N -0.549 118.641 119.070 0.200 0.000 3.003 188 H HA 0.617 5.184 4.556 0.019 0.000 0.327 188 H C -2.200 173.318 175.328 0.316 0.000 1.353 188 H CA -1.004 55.167 56.048 0.205 0.000 1.142 188 H CB 1.044 30.896 29.762 0.149 0.000 1.864 188 H HN 0.576 nan 8.280 nan 0.000 0.529 189 V N 2.306 122.387 119.914 0.277 0.000 2.448 189 V HA 0.407 4.538 4.120 0.019 0.000 0.295 189 V C 0.490 176.816 176.094 0.387 0.000 1.025 189 V CA -0.219 62.275 62.300 0.323 0.000 0.859 189 V CB 1.368 33.465 31.823 0.457 0.000 0.988 189 V HN 1.018 nan 8.190 nan 0.000 0.431 190 T N 0.632 115.312 114.554 0.209 0.000 2.943 190 T HA 0.553 4.914 4.350 0.019 0.000 0.284 190 T C -0.635 173.780 174.700 -0.474 0.000 1.015 190 T CA -0.609 61.485 62.100 -0.010 0.000 1.042 190 T CB 1.809 70.704 68.868 0.045 0.000 1.055 190 T HN 0.754 nan 8.240 nan 0.000 0.500 191 H N 1.409 119.836 119.070 -1.071 0.000 2.744 191 H HA 0.294 4.861 4.556 0.019 0.000 0.339 191 H C -1.303 173.426 175.328 -0.999 0.000 1.004 191 H CA -0.615 54.699 56.048 -1.223 0.000 1.257 191 H CB 0.927 29.416 29.762 -2.122 0.000 1.552 191 H HN 0.814 nan 8.280 nan 0.000 0.522 192 H N 5.474 124.220 119.070 -0.540 0.000 2.800 192 H HA 0.238 4.805 4.556 0.019 0.000 0.322 192 H C -2.699 172.376 175.328 -0.421 0.000 0.979 192 H CA -1.900 53.945 56.048 -0.339 0.000 1.277 192 H CB 1.694 31.316 29.762 -0.233 0.000 1.484 192 H HN 0.433 nan 8.280 nan 0.000 0.512 193 P HA 0.026 nan 4.420 nan 0.000 0.262 193 P C 0.760 177.972 177.300 -0.148 0.000 1.182 193 P CA 0.349 63.332 63.100 -0.196 0.000 0.761 193 P CB 0.987 32.640 31.700 -0.077 0.000 0.795 194 I N 1.074 121.534 120.570 -0.184 0.000 2.731 194 I HA -0.036 4.146 4.170 0.019 0.000 0.260 194 I C 1.002 177.036 176.117 -0.139 0.000 1.138 194 I CA 1.078 62.282 61.300 -0.160 0.000 1.461 194 I CB 0.169 38.053 38.000 -0.195 0.000 1.128 194 I HN 0.461 nan 8.210 nan 0.000 0.438 195 S N -1.905 113.699 115.700 -0.161 0.000 2.656 195 S HA 0.178 4.659 4.470 0.019 0.000 0.265 195 S C -0.156 174.379 174.600 -0.109 0.000 1.132 195 S CA -0.792 57.331 58.200 -0.128 0.000 0.819 195 S CB 0.899 63.997 63.200 -0.170 0.000 1.119 195 S HN -0.063 nan 8.310 nan 0.000 0.476 196 D N 1.321 121.705 120.400 -0.027 0.000 2.133 196 D HA -0.148 4.504 4.640 0.019 0.000 0.192 196 D C 1.492 177.820 176.300 0.046 0.000 1.001 196 D CA 2.426 56.445 54.000 0.031 0.000 0.844 196 D CB -0.394 40.457 40.800 0.085 0.000 0.944 196 D HN 0.827 nan 8.370 nan 0.000 0.447 197 H N -1.255 117.798 119.070 -0.029 0.000 2.594 197 H HA 0.391 4.958 4.556 0.019 0.000 0.279 197 H C -0.218 175.077 175.328 -0.056 0.000 1.042 197 H CA -0.106 55.923 56.048 -0.031 0.000 1.177 197 H CB 0.464 30.212 29.762 -0.022 0.000 1.524 197 H HN 0.064 nan 8.280 nan 0.000 0.537 198 E N 1.349 121.308 120.200 -0.402 0.000 2.317 198 E HA 0.475 4.836 4.350 0.019 0.000 0.270 198 E C -0.977 175.445 176.600 -0.296 0.000 0.885 198 E CA -1.225 54.975 56.400 -0.333 0.000 0.760 198 E CB 3.497 32.961 29.700 -0.394 0.000 1.227 198 E HN 0.189 nan 8.360 nan 0.000 0.434 199 V N -1.020 118.694 119.914 -0.333 0.000 2.925 199 V HA 0.611 4.743 4.120 0.019 0.000 0.311 199 V C -0.527 175.288 176.094 -0.465 0.000 1.104 199 V CA -0.647 61.381 62.300 -0.454 0.000 0.954 199 V CB 1.952 33.369 31.823 -0.676 0.000 1.022 199 V HN 0.594 nan 8.190 nan 0.000 0.427 200 T N 5.633 119.926 114.554 -0.434 0.000 2.771 200 T HA 0.632 4.993 4.350 0.019 0.000 0.291 200 T C -0.225 174.210 174.700 -0.442 0.000 0.954 200 T CA -0.141 61.743 62.100 -0.360 0.000 1.045 200 T CB 0.697 69.455 68.868 -0.183 0.000 0.917 200 T HN 0.633 nan 8.240 nan 0.000 0.484 201 L N 3.781 124.711 121.223 -0.489 0.000 2.296 201 L HA 0.587 4.938 4.340 0.019 0.000 0.286 201 L C 0.398 177.177 176.870 -0.151 0.000 1.023 201 L CA -0.758 53.835 54.840 -0.412 0.000 0.812 201 L CB 1.392 43.061 42.059 -0.650 0.000 1.223 201 L HN 0.424 nan 8.230 nan 0.000 0.421 202 R N 2.700 123.221 120.500 0.036 0.000 2.439 202 R HA 0.414 4.765 4.340 0.019 0.000 0.310 202 R C -1.307 175.108 176.300 0.192 0.000 0.955 202 R CA -0.448 55.690 56.100 0.063 0.000 0.853 202 R CB 1.656 31.823 30.300 -0.221 0.000 1.171 202 R HN 0.696 nan 8.270 nan 0.000 0.449 203 c N 6.739 125.498 118.600 0.266 0.000 2.239 203 c HA 0.505 5.087 4.570 0.019 0.000 0.325 203 c C -0.872 173.222 174.090 0.008 0.000 1.231 203 c CA -0.659 55.729 56.329 0.098 0.000 1.652 203 c CB -0.766 41.609 42.510 -0.226 0.000 2.284 203 c HN 0.878 nan 8.230 nan 0.000 0.499 204 W N 4.520 125.814 121.300 -0.010 0.000 2.417 204 W HA 0.598 5.269 4.660 0.019 0.000 0.317 204 W C 0.107 176.707 176.519 0.135 0.000 1.121 204 W CA -0.318 57.075 57.345 0.080 0.000 1.208 204 W CB 1.344 30.755 29.460 -0.082 0.000 1.253 204 W HN 0.885 nan 8.180 nan 0.000 0.533 205 A N 4.672 127.774 122.820 0.471 0.000 2.330 205 A HA 0.899 5.230 4.320 0.019 0.000 0.313 205 A C -1.414 176.554 177.584 0.639 0.000 1.124 205 A CA -0.601 51.684 52.037 0.415 0.000 0.774 205 A CB 0.714 19.799 19.000 0.141 0.000 1.198 205 A HN 0.688 nan 8.150 nan 0.000 0.465 206 L N 1.154 122.694 121.223 0.527 0.000 2.371 206 L HA 0.720 5.071 4.340 0.019 0.000 0.262 206 L C 1.112 178.156 176.870 0.290 0.000 1.006 206 L CA -0.206 54.868 54.840 0.389 0.000 0.818 206 L CB 2.223 44.448 42.059 0.276 0.000 1.354 206 L HN 1.301 nan 8.230 nan 0.000 0.415 207 G N 1.426 110.287 108.800 0.103 0.000 2.160 207 G HA2 -0.297 3.674 3.960 0.019 0.000 0.251 207 G HA3 -0.297 3.674 3.960 0.019 0.000 0.251 207 G C -0.264 174.708 174.900 0.121 0.000 1.008 207 G CA 0.600 45.739 45.100 0.064 0.000 0.724 207 G HN 0.547 nan 8.290 nan 0.000 0.514 208 F N -1.278 118.737 119.950 0.109 0.000 2.399 208 F HA 0.854 5.393 4.527 0.019 0.000 0.328 208 F C -0.241 175.758 175.800 0.331 0.000 1.084 208 F CA -2.589 55.446 58.000 0.059 0.000 1.053 208 F CB 1.188 40.014 39.000 -0.290 0.000 1.209 208 F HN 0.178 nan 8.300 nan 0.000 0.502 209 Y N 3.440 124.015 120.300 0.458 0.000 2.442 209 Y HA 0.487 5.049 4.550 0.020 0.000 0.330 209 Y C -2.975 173.245 175.900 0.533 0.000 1.100 209 Y CA -2.462 55.933 58.100 0.492 0.000 1.034 209 Y CB 2.280 40.931 38.460 0.317 0.000 1.285 209 Y HN 0.524 nan 8.280 nan 0.000 0.440 210 P HA 0.246 nan 4.420 nan 0.000 0.289 210 P C -0.118 177.160 177.300 -0.038 0.000 1.299 210 P CA 0.345 63.038 63.100 -0.679 0.000 0.766 210 P CB 1.106 32.457 31.700 -0.581 0.000 1.226 211 A N -0.852 121.719 122.820 -0.415 0.000 1.969 211 A HA -0.111 4.220 4.320 0.019 0.000 0.218 211 A C 1.153 178.719 177.584 -0.029 0.000 1.169 211 A CA 1.117 52.822 52.037 -0.554 0.000 0.635 211 A CB -1.199 17.046 19.000 -1.258 0.000 0.810 211 A HN 0.593 nan 8.150 nan 0.000 0.445 212 E N -0.028 120.105 120.200 -0.112 0.000 2.480 212 E HA 0.332 4.694 4.350 0.019 0.000 0.258 212 E C -0.539 176.037 176.600 -0.039 0.000 0.984 212 E CA 0.516 56.858 56.400 -0.096 0.000 0.930 212 E CB -0.093 29.515 29.700 -0.154 0.000 0.936 212 E HN 0.420 nan 8.360 nan 0.000 0.466 213 I N 2.920 123.453 120.570 -0.062 0.000 2.984 213 I HA 0.357 4.539 4.170 0.019 0.000 0.303 213 I C -1.343 174.709 176.117 -0.109 0.000 1.381 213 I CA -0.402 60.827 61.300 -0.119 0.000 0.988 213 I CB 2.297 40.068 38.000 -0.382 0.000 1.307 213 I HN 0.456 nan 8.210 nan 0.000 0.460 214 T N 6.434 120.925 114.554 -0.106 0.000 2.841 214 T HA 0.581 4.942 4.350 0.019 0.000 0.285 214 T C -0.896 173.752 174.700 -0.086 0.000 0.991 214 T CA -0.409 61.643 62.100 -0.081 0.000 0.966 214 T CB 1.195 70.028 68.868 -0.060 0.000 0.962 214 T HN 0.273 nan 8.240 nan 0.000 0.438 215 L N 4.047 125.222 121.223 -0.079 0.000 2.349 215 L HA 0.692 5.043 4.340 0.019 0.000 0.278 215 L C 0.147 176.976 176.870 -0.069 0.000 0.996 215 L CA -0.757 54.025 54.840 -0.096 0.000 0.825 215 L CB 1.852 43.856 42.059 -0.091 0.000 1.243 215 L HN 0.783 nan 8.230 nan 0.000 0.412 216 T N -2.035 112.470 114.554 -0.080 0.000 2.909 216 T HA 0.532 4.893 4.350 0.019 0.000 0.299 216 T C -1.267 173.415 174.700 -0.030 0.000 1.073 216 T CA -0.703 61.393 62.100 -0.006 0.000 0.999 216 T CB 1.454 70.336 68.868 0.023 0.000 1.098 216 T HN 0.365 nan 8.240 nan 0.000 0.477 217 W N 1.248 122.632 121.300 0.140 0.000 2.469 217 W HA 0.559 5.231 4.660 0.019 0.000 0.320 217 W C 0.293 176.903 176.519 0.151 0.000 1.086 217 W CA -0.608 56.851 57.345 0.191 0.000 1.211 217 W CB 1.723 31.305 29.460 0.203 0.000 1.298 217 W HN 0.629 nan 8.180 nan 0.000 0.525 218 Q N 2.591 122.667 119.800 0.460 0.000 2.306 218 Q HA 0.469 4.820 4.340 0.019 0.000 0.265 218 Q C -0.545 175.498 176.000 0.072 0.000 1.022 218 Q CA -1.219 54.710 55.803 0.210 0.000 0.853 218 Q CB 2.626 31.450 28.738 0.143 0.000 1.327 218 Q HN 0.376 nan 8.270 nan 0.000 0.449 219 R N 2.191 122.583 120.500 -0.180 0.000 2.360 219 R HA 0.143 4.494 4.340 0.019 0.000 0.318 219 R C -1.045 175.121 176.300 -0.223 0.000 0.950 219 R CA -0.184 55.603 56.100 -0.522 0.000 0.837 219 R CB 0.614 30.480 30.300 -0.723 0.000 1.165 219 R HN 0.637 nan 8.270 nan 0.000 0.458 220 D N 3.817 124.125 120.400 -0.154 0.000 2.708 220 D HA -0.182 4.469 4.640 0.019 0.000 0.236 220 D C 0.693 176.975 176.300 -0.030 0.000 1.146 220 D CA 1.830 55.795 54.000 -0.060 0.000 0.662 220 D CB -1.154 39.612 40.800 -0.058 0.000 1.059 220 D HN 1.096 nan 8.370 nan 0.000 0.428 221 G N -0.116 108.680 108.800 -0.006 0.000 2.148 221 G HA2 -0.363 3.609 3.960 0.019 0.000 0.254 221 G HA3 -0.363 3.609 3.960 0.019 0.000 0.254 221 G C 0.047 174.927 174.900 -0.033 0.000 0.981 221 G CA 0.559 45.658 45.100 -0.001 0.000 0.670 221 G HN 0.567 nan 8.290 nan 0.000 0.528 222 E N 0.966 121.144 120.200 -0.036 0.000 2.129 222 E HA 0.348 4.709 4.350 0.019 0.000 0.268 222 E C -0.615 175.976 176.600 -0.015 0.000 0.900 222 E CA -0.906 55.473 56.400 -0.034 0.000 0.755 222 E CB 0.572 30.251 29.700 -0.034 0.000 1.117 222 E HN 0.201 nan 8.360 nan 0.000 0.410 223 D N 3.445 123.836 120.400 -0.014 0.000 2.583 223 D HA -0.079 4.573 4.640 0.019 0.000 0.232 223 D C 0.087 176.417 176.300 0.050 0.000 1.128 223 D CA 0.692 54.704 54.000 0.020 0.000 0.859 223 D CB 0.678 41.477 40.800 -0.002 0.000 1.169 223 D HN 0.377 nan 8.370 nan 0.000 0.481 224 Q N 1.819 121.684 119.800 0.108 0.000 2.341 224 Q HA 0.083 4.434 4.340 0.019 0.000 0.325 224 Q C 1.075 177.141 176.000 0.110 0.000 0.920 224 Q CA -0.134 55.739 55.803 0.117 0.000 1.065 224 Q CB 0.187 29.037 28.738 0.186 0.000 1.218 224 Q HN 0.422 nan 8.270 nan 0.000 0.434 225 T N 0.443 115.042 114.554 0.075 0.000 2.597 225 T HA -0.253 4.108 4.350 0.019 0.000 0.267 225 T C 1.682 176.416 174.700 0.056 0.000 1.053 225 T CA 1.736 63.873 62.100 0.062 0.000 1.165 225 T CB 0.114 69.003 68.868 0.035 0.000 0.863 225 T HN 0.234 nan 8.240 nan 0.000 0.427 226 Q N 1.074 120.900 119.800 0.044 0.000 2.226 226 Q HA -0.078 4.274 4.340 0.019 0.000 0.204 226 Q C 1.175 177.199 176.000 0.040 0.000 0.975 226 Q CA 1.512 57.336 55.803 0.035 0.000 0.866 226 Q CB -0.342 28.411 28.738 0.026 0.000 0.915 226 Q HN 0.605 nan 8.270 nan 0.000 0.440 227 D N -1.465 118.968 120.400 0.055 0.000 2.369 227 D HA 0.069 4.720 4.640 0.019 0.000 0.211 227 D C -0.571 175.764 176.300 0.058 0.000 1.077 227 D CA 0.154 54.184 54.000 0.050 0.000 0.842 227 D CB 0.575 41.406 40.800 0.051 0.000 0.947 227 D HN -0.004 nan 8.370 nan 0.000 0.509 228 T N 0.828 115.438 114.554 0.093 0.000 2.771 228 T HA 0.123 4.484 4.350 0.019 0.000 0.291 228 T C -0.095 174.668 174.700 0.105 0.000 0.954 228 T CA -0.444 61.739 62.100 0.137 0.000 1.045 228 T CB 1.499 70.498 68.868 0.218 0.000 0.917 228 T HN 0.017 nan 8.240 nan 0.000 0.484 229 E N 3.071 123.345 120.200 0.123 0.000 2.194 229 E HA 0.328 4.689 4.350 0.019 0.000 0.284 229 E C -1.239 175.408 176.600 0.079 0.000 1.035 229 E CA -0.671 55.791 56.400 0.104 0.000 0.836 229 E CB 0.482 30.283 29.700 0.167 0.000 1.070 229 E HN 0.272 nan 8.360 nan 0.000 0.401 230 L N 6.498 127.686 121.223 -0.059 0.000 2.319 230 L HA 0.271 4.623 4.340 0.019 0.000 0.281 230 L C -0.625 176.034 176.870 -0.351 0.000 1.005 230 L CA -0.832 53.913 54.840 -0.159 0.000 0.828 230 L CB 1.580 43.596 42.059 -0.071 0.000 1.227 230 L HN 0.413 nan 8.230 nan 0.000 0.415 231 V N 1.410 120.920 119.914 -0.673 0.000 2.834 231 V HA 0.459 4.590 4.120 0.019 0.000 0.301 231 V C 0.377 176.260 176.094 -0.351 0.000 1.066 231 V CA -0.841 61.072 62.300 -0.644 0.000 1.052 231 V CB 1.123 32.321 31.823 -1.041 0.000 1.021 231 V HN 0.882 nan 8.190 nan 0.000 0.480 232 E N 1.687 121.747 120.200 -0.233 0.000 2.414 232 E HA 0.099 4.460 4.350 0.019 0.000 0.263 232 E C -0.091 176.456 176.600 -0.089 0.000 1.000 232 E CA -0.281 56.041 56.400 -0.131 0.000 0.914 232 E CB 0.544 30.189 29.700 -0.090 0.000 0.948 232 E HN 0.897 nan 8.360 nan 0.000 0.444 233 T N 5.388 119.927 114.554 -0.025 0.000 2.908 233 T HA 0.029 4.391 4.350 0.019 0.000 0.301 233 T C 0.113 174.876 174.700 0.105 0.000 1.019 233 T CA 0.262 62.407 62.100 0.075 0.000 1.152 233 T CB 0.049 68.965 68.868 0.080 0.000 0.966 233 T HN 0.439 nan 8.240 nan 0.000 0.540 234 R N 3.418 124.022 120.500 0.172 0.000 2.686 234 R HA 0.566 4.917 4.340 0.019 0.000 0.286 234 R C -3.259 173.170 176.300 0.215 0.000 0.969 234 R CA -2.496 53.706 56.100 0.170 0.000 0.898 234 R CB 1.524 31.879 30.300 0.090 0.000 1.183 234 R HN 0.270 nan 8.270 nan 0.000 0.456 235 P HA 0.108 nan 4.420 nan 0.000 0.280 235 P C -0.150 177.052 177.300 -0.164 0.000 1.244 235 P CA -0.200 62.789 63.100 -0.185 0.000 0.784 235 P CB 1.714 33.340 31.700 -0.123 0.000 0.913 236 A N 2.899 125.560 122.820 -0.265 0.000 2.072 236 A HA 0.347 4.679 4.320 0.019 0.000 0.216 236 A C 1.622 179.137 177.584 -0.116 0.000 1.156 236 A CA 1.213 53.167 52.037 -0.138 0.000 0.701 236 A CB -1.122 17.799 19.000 -0.133 0.000 0.816 236 A HN 0.686 nan 8.150 nan 0.000 0.458 237 G N 0.070 108.774 108.800 -0.159 0.000 2.179 237 G HA2 -0.234 3.737 3.960 0.019 0.000 0.220 237 G HA3 -0.234 3.737 3.960 0.019 0.000 0.220 237 G C 0.170 175.008 174.900 -0.102 0.000 0.990 237 G CA 0.722 45.756 45.100 -0.109 0.000 0.646 237 G HN 0.822 nan 8.290 nan 0.000 0.517 238 D N -0.400 119.926 120.400 -0.123 0.000 2.501 238 D HA 0.331 4.982 4.640 0.019 0.000 0.226 238 D C 1.298 177.533 176.300 -0.109 0.000 1.198 238 D CA 0.419 54.362 54.000 -0.095 0.000 0.830 238 D CB -0.182 40.574 40.800 -0.073 0.000 1.014 238 D HN 1.163 nan 8.370 nan 0.000 0.496 239 R N -1.583 118.827 120.500 -0.151 0.000 3.205 239 R HA -0.219 4.132 4.340 0.019 0.000 0.425 239 R C -0.277 175.887 176.300 -0.225 0.000 0.465 239 R CA 1.592 57.608 56.100 -0.140 0.000 1.455 239 R CB -2.953 27.285 30.300 -0.103 0.000 1.999 239 R HN 0.295 nan 8.270 nan 0.000 0.317 240 T N -1.377 113.009 114.554 -0.280 0.000 2.824 240 T HA 0.697 5.059 4.350 0.019 0.000 0.277 240 T C 0.032 174.281 174.700 -0.753 0.000 0.975 240 T CA -0.377 61.551 62.100 -0.287 0.000 0.966 240 T CB 0.899 69.694 68.868 -0.122 0.000 1.054 240 T HN 0.203 nan 8.240 nan 0.000 0.533 241 F N -0.362 119.306 119.950 -0.470 0.000 2.611 241 F HA 0.584 5.122 4.527 0.019 0.000 0.324 241 F C 0.411 175.661 175.800 -0.916 0.000 1.061 241 F CA -1.010 56.588 58.000 -0.670 0.000 0.954 241 F CB 2.426 40.992 39.000 -0.723 0.000 1.301 241 F HN 0.564 nan 8.300 nan 0.000 0.482 242 Q N 1.203 120.903 119.800 -0.166 0.000 2.423 242 Q HA 0.637 4.988 4.340 0.019 0.000 0.278 242 Q C -1.380 174.840 176.000 0.368 0.000 1.097 242 Q CA -1.278 54.630 55.803 0.174 0.000 0.809 242 Q CB 3.698 32.591 28.738 0.259 0.000 1.391 242 Q HN 0.503 nan 8.270 nan 0.000 0.428 243 K N 1.557 122.250 120.400 0.488 0.000 2.562 243 K HA 0.467 4.798 4.320 0.019 0.000 0.267 243 K C -1.974 174.735 176.600 0.182 0.000 0.938 243 K CA -0.597 55.834 56.287 0.241 0.000 0.840 243 K CB 1.914 34.567 32.500 0.254 0.000 1.390 243 K HN 0.758 nan 8.250 nan 0.000 0.428 244 W N 0.979 122.193 121.300 -0.144 0.000 3.031 244 W HA 0.816 5.487 4.660 0.019 0.000 0.337 244 W C -1.853 174.550 176.519 -0.192 0.000 1.187 244 W CA -1.106 56.036 57.345 -0.338 0.000 1.166 244 W CB 1.354 30.238 29.460 -0.959 0.000 1.437 244 W HN 0.660 nan 8.180 nan 0.000 0.551 245 A N 1.480 124.493 122.820 0.321 0.000 2.356 245 A HA 0.884 5.215 4.320 0.019 0.000 0.310 245 A C -1.301 176.659 177.584 0.627 0.000 1.075 245 A CA -0.582 51.684 52.037 0.382 0.000 0.746 245 A CB 1.306 20.435 19.000 0.216 0.000 1.221 245 A HN 1.269 nan 8.150 nan 0.000 0.443 246 A N 1.356 124.497 122.820 0.533 0.000 2.414 246 A HA 0.813 5.144 4.320 0.019 0.000 0.306 246 A C -0.516 177.067 177.584 -0.001 0.000 1.054 246 A CA -0.252 51.939 52.037 0.257 0.000 0.724 246 A CB 1.428 20.487 19.000 0.099 0.000 1.267 246 A HN 2.146 nan 8.150 nan 0.000 0.418 247 V N -0.247 119.434 119.914 -0.388 0.000 2.823 247 V HA 0.803 4.935 4.120 0.019 0.000 0.312 247 V C -0.441 175.380 176.094 -0.456 0.000 1.072 247 V CA -0.884 61.154 62.300 -0.437 0.000 0.937 247 V CB 1.384 32.816 31.823 -0.651 0.000 1.013 247 V HN 0.649 nan 8.190 nan 0.000 0.430 248 V N 4.571 124.294 119.914 -0.317 0.000 2.406 248 V HA 0.599 4.730 4.120 0.019 0.000 0.272 248 V C 0.223 176.109 176.094 -0.347 0.000 1.043 248 V CA 0.173 62.288 62.300 -0.309 0.000 0.915 248 V CB 1.325 33.033 31.823 -0.191 0.000 0.988 248 V HN 1.090 nan 8.190 nan 0.000 0.466 249 V N 4.461 124.114 119.914 -0.436 0.000 2.914 249 V HA 0.764 4.895 4.120 0.019 0.000 0.314 249 V C -2.873 173.080 176.094 -0.234 0.000 1.084 249 V CA -2.951 59.084 62.300 -0.441 0.000 0.963 249 V CB 2.213 33.490 31.823 -0.909 0.000 1.025 249 V HN 0.634 nan 8.190 nan 0.000 0.432 250 P HA 0.220 nan 4.420 nan 0.000 0.268 250 P C -0.024 177.267 177.300 -0.015 0.000 1.204 250 P CA 0.229 63.326 63.100 -0.006 0.000 0.768 250 P CB 0.503 32.240 31.700 0.061 0.000 0.842 251 S N 2.018 117.720 115.700 0.004 0.000 2.560 251 S HA 0.350 4.831 4.470 0.019 0.000 0.284 251 S C 1.359 175.995 174.600 0.060 0.000 1.327 251 S CA 0.316 58.531 58.200 0.025 0.000 1.055 251 S CB -0.367 62.856 63.200 0.039 0.000 0.868 251 S HN 0.976 nan 8.310 nan 0.000 0.506 252 G N 2.061 110.909 108.800 0.080 0.000 2.179 252 G HA2 -0.244 3.727 3.960 0.019 0.000 0.260 252 G HA3 -0.244 3.727 3.960 0.019 0.000 0.260 252 G C 0.223 175.183 174.900 0.101 0.000 0.977 252 G CA 0.370 45.523 45.100 0.088 0.000 0.641 252 G HN 0.763 nan 8.290 nan 0.000 0.533 253 E N -0.330 119.935 120.200 0.108 0.000 2.603 253 E HA 0.239 4.600 4.350 0.019 0.000 0.211 253 E C 1.549 178.280 176.600 0.218 0.000 0.995 253 E CA 0.025 56.521 56.400 0.159 0.000 0.990 253 E CB 0.253 30.064 29.700 0.184 0.000 1.036 253 E HN 0.507 nan 8.360 nan 0.000 0.475 254 E N 1.023 121.323 120.200 0.167 0.000 2.130 254 E HA -0.202 4.159 4.350 0.019 0.000 0.196 254 E C 1.661 178.448 176.600 0.313 0.000 0.998 254 E CA 1.039 57.553 56.400 0.190 0.000 0.806 254 E CB 0.093 29.961 29.700 0.280 0.000 0.738 254 E HN 0.103 nan 8.360 nan 0.000 0.459 255 Q N -0.096 119.864 119.800 0.267 0.000 2.472 255 Q HA 0.006 4.358 4.340 0.019 0.000 0.208 255 Q C 1.337 177.475 176.000 0.230 0.000 0.958 255 Q CA 0.584 56.529 55.803 0.236 0.000 0.932 255 Q CB 0.128 28.960 28.738 0.156 0.000 1.007 255 Q HN 0.283 nan 8.270 nan 0.000 0.508 256 R N -0.769 119.890 120.500 0.265 0.000 2.313 256 R HA 0.043 4.394 4.340 0.019 0.000 0.199 256 R C -0.217 176.134 176.300 0.086 0.000 0.958 256 R CA 0.179 56.365 56.100 0.145 0.000 1.047 256 R CB 0.333 30.675 30.300 0.071 0.000 0.955 256 R HN 0.093 nan 8.270 nan 0.000 0.481 257 Y N 0.139 120.547 120.300 0.179 0.000 2.352 257 Y HA 0.245 4.806 4.550 0.019 0.000 0.339 257 Y C 0.409 176.580 175.900 0.452 0.000 0.992 257 Y CA -0.864 57.410 58.100 0.290 0.000 1.100 257 Y CB 1.965 40.505 38.460 0.134 0.000 1.192 257 Y HN -0.132 nan 8.280 nan 0.000 0.458 258 T N -0.602 114.312 114.554 0.601 0.000 2.886 258 T HA 0.445 4.806 4.350 0.019 0.000 0.292 258 T C -0.921 173.819 174.700 0.066 0.000 1.012 258 T CA -0.837 61.449 62.100 0.311 0.000 0.982 258 T CB 1.034 69.972 68.868 0.116 0.000 1.018 258 T HN 0.770 nan 8.240 nan 0.000 0.451 259 c N 4.408 122.700 118.600 -0.514 0.000 2.350 259 c HA 0.588 5.169 4.570 0.019 0.000 0.348 259 c C -0.258 173.478 174.090 -0.590 0.000 1.260 259 c CA -0.300 55.491 56.329 -0.897 0.000 1.966 259 c CB -0.851 40.905 42.510 -1.255 0.000 2.380 259 c HN 0.990 nan 8.230 nan 0.000 0.535 260 H N 3.883 122.783 119.070 -0.282 0.000 2.495 260 H HA 0.582 5.149 4.556 0.019 0.000 0.348 260 H C -0.889 174.348 175.328 -0.152 0.000 1.113 260 H CA -0.358 55.598 56.048 -0.154 0.000 1.195 260 H CB 1.958 31.664 29.762 -0.094 0.000 1.521 260 H HN 0.517 nan 8.280 nan 0.000 0.509 261 V N 3.795 123.686 119.914 -0.039 0.000 2.531 261 V HA 0.223 4.355 4.120 0.019 0.000 0.301 261 V C -0.429 175.647 176.094 -0.030 0.000 1.034 261 V CA -0.782 61.479 62.300 -0.064 0.000 0.865 261 V CB 1.995 33.766 31.823 -0.087 0.000 0.995 261 V HN 0.725 nan 8.190 nan 0.000 0.424 262 Q N 3.856 123.634 119.800 -0.037 0.000 2.340 262 Q HA 0.651 5.003 4.340 0.019 0.000 0.268 262 Q C -1.073 174.925 176.000 -0.004 0.000 1.031 262 Q CA -0.612 55.180 55.803 -0.020 0.000 0.804 262 Q CB 2.684 31.403 28.738 -0.032 0.000 1.286 262 Q HN 0.831 nan 8.270 nan 0.000 0.448 263 H N 0.919 119.931 119.070 -0.097 0.000 3.094 263 H HA 0.022 4.590 4.556 0.019 0.000 0.346 263 H C -0.220 175.079 175.328 -0.049 0.000 1.238 263 H CA -0.163 55.822 56.048 -0.105 0.000 1.209 263 H CB 1.811 31.488 29.762 -0.141 0.000 1.911 263 H HN 0.922 nan 8.280 nan 0.000 0.540 264 E N 1.736 121.599 120.200 -0.561 0.000 2.338 264 E HA -0.024 4.337 4.350 0.019 0.000 0.197 264 E C 1.354 177.937 176.600 -0.030 0.000 1.007 264 E CA 1.050 57.300 56.400 -0.250 0.000 0.849 264 E CB -0.068 29.469 29.700 -0.272 0.000 0.774 264 E HN 0.641 nan 8.360 nan 0.000 0.506 265 G N 1.173 110.099 108.800 0.209 0.000 2.598 265 G HA2 0.008 3.979 3.960 0.019 0.000 0.215 265 G HA3 0.008 3.979 3.960 0.019 0.000 0.215 265 G C 0.583 175.597 174.900 0.190 0.000 1.131 265 G CA -0.030 45.249 45.100 0.298 0.000 0.785 265 G HN 0.109 nan 8.290 nan 0.000 0.539 266 L N 0.659 121.978 121.223 0.160 0.000 2.292 266 L HA 0.282 4.633 4.340 0.019 0.000 0.284 266 L C -1.139 175.763 176.870 0.053 0.000 1.065 266 L CA -1.831 53.063 54.840 0.089 0.000 0.806 266 L CB 1.889 43.993 42.059 0.074 0.000 1.175 266 L HN -0.083 nan 8.230 nan 0.000 0.431 267 P HA -0.049 nan 4.420 nan 0.000 0.217 267 P C -0.313 176.998 177.300 0.019 0.000 1.150 267 P CA 1.272 64.389 63.100 0.027 0.000 0.832 267 P CB 0.297 32.012 31.700 0.026 0.000 0.787 268 K N -1.511 118.902 120.400 0.021 0.000 2.477 268 K HA 0.438 4.770 4.320 0.019 0.000 0.255 268 K C -2.825 173.785 176.600 0.018 0.000 0.952 268 K CA -2.456 53.840 56.287 0.016 0.000 0.826 268 K CB 1.688 34.198 32.500 0.015 0.000 1.331 268 K HN -0.269 nan 8.250 nan 0.000 0.437 269 P HA 0.038 nan 4.420 nan 0.000 0.266 269 P C -0.840 176.470 177.300 0.017 0.000 1.195 269 P CA 0.039 63.151 63.100 0.021 0.000 0.768 269 P CB 0.444 32.164 31.700 0.033 0.000 0.838 270 L N 2.172 123.394 121.223 -0.003 0.000 2.325 270 L HA 0.396 4.748 4.340 0.019 0.000 0.279 270 L C 0.502 177.316 176.870 -0.095 0.000 1.054 270 L CA -0.210 54.611 54.840 -0.033 0.000 0.804 270 L CB 1.156 43.193 42.059 -0.036 0.000 1.200 270 L HN 0.291 nan 8.230 nan 0.000 0.436 271 T N 3.793 118.267 114.554 -0.133 0.000 2.792 271 T HA 0.671 5.032 4.350 0.019 0.000 0.280 271 T C -0.446 174.133 174.700 -0.203 0.000 0.990 271 T CA -0.399 61.519 62.100 -0.303 0.000 0.960 271 T CB 1.408 70.135 68.868 -0.235 0.000 0.939 271 T HN 0.163 nan 8.240 nan 0.000 0.439 272 L N 2.980 124.060 121.223 -0.239 0.000 2.354 272 L HA 0.718 5.070 4.340 0.019 0.000 0.264 272 L C 0.150 177.005 176.870 -0.026 0.000 1.008 272 L CA -0.762 54.019 54.840 -0.099 0.000 0.819 272 L CB 2.069 44.082 42.059 -0.076 0.000 1.339 272 L HN 0.447 nan 8.230 nan 0.000 0.420 273 R N 0.023 120.575 120.500 0.087 0.000 2.867 273 R HA 0.306 4.657 4.340 0.019 0.000 0.268 273 R C -1.395 175.087 176.300 0.303 0.000 1.014 273 R CA -0.785 55.451 56.100 0.225 0.000 0.946 273 R CB 1.922 32.322 30.300 0.166 0.000 1.208 273 R HN 0.717 nan 8.270 nan 0.000 0.477 274 W N 3.585 125.010 121.300 0.207 0.000 2.417 274 W HA -0.030 4.641 4.660 0.019 0.000 0.332 274 W C -0.953 175.614 176.519 0.081 0.000 1.413 274 W CA 0.327 57.761 57.345 0.148 0.000 1.299 274 W CB 0.702 30.249 29.460 0.144 0.000 1.304 274 W HN 0.386 nan 8.180 nan 0.000 0.565 275 E N 7.307 127.168 120.200 -0.565 0.000 2.167 275 E HA 0.222 4.583 4.350 0.019 0.000 0.247 275 E C -1.688 174.174 176.600 -1.229 0.000 0.961 275 E CA -1.538 54.446 56.400 -0.694 0.000 0.797 275 E CB 0.460 29.976 29.700 -0.307 0.000 1.182 275 E HN 0.352 nan 8.360 nan 0.000 0.437 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.491 63.100 -1.015 0.000 0.800 276 P CB 0.000 31.400 31.700 -0.500 0.000 0.726