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 2zsw_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPP 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 3.938 3.960 -0.036 0.000 0.244 1 G C 0.000 174.688 174.900 -0.353 0.000 0.946 1 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 2 P HA 0.443 nan 4.420 nan 0.000 0.274 2 P C -1.058 175.931 177.300 -0.519 0.000 1.246 2 P CA -0.017 62.913 63.100 -0.284 0.000 0.795 2 P CB 0.985 32.618 31.700 -0.112 0.000 1.006 3 H N -1.270 117.823 119.070 0.038 0.000 2.949 3 H HA 0.550 5.085 4.556 -0.037 0.000 0.356 3 H C -0.348 175.033 175.328 0.089 0.000 1.212 3 H CA -0.544 55.535 56.048 0.051 0.000 1.136 3 H CB 2.027 31.807 29.762 0.030 0.000 1.869 3 H HN 0.521 nan 8.280 nan 0.000 0.556 4 S N 0.874 116.728 115.700 0.257 0.000 2.540 4 S HA 0.467 4.915 4.470 -0.036 0.000 0.275 4 S C -1.362 173.378 174.600 0.234 0.000 1.123 4 S CA -0.904 57.445 58.200 0.248 0.000 0.907 4 S CB 2.156 65.514 63.200 0.263 0.000 1.081 4 S HN 0.388 nan 8.310 nan 0.000 0.476 5 L N 2.000 123.381 121.223 0.264 0.000 2.316 5 L HA 0.738 5.056 4.340 -0.036 0.000 0.280 5 L C -0.536 176.520 176.870 0.310 0.000 1.006 5 L CA -0.297 54.705 54.840 0.270 0.000 0.836 5 L CB 1.098 43.360 42.059 0.338 0.000 1.221 5 L HN 0.866 nan 8.230 nan 0.000 0.418 6 R N 3.641 124.295 120.500 0.256 0.000 2.670 6 R HA 0.608 4.926 4.340 -0.036 0.000 0.289 6 R C -1.684 174.771 176.300 0.258 0.000 0.965 6 R CA -0.470 55.827 56.100 0.328 0.000 0.899 6 R CB 1.773 32.278 30.300 0.342 0.000 1.173 6 R HN 0.553 nan 8.270 nan 0.000 0.456 7 Y N 2.315 122.930 120.300 0.525 0.000 2.341 7 Y HA 0.413 4.941 4.550 -0.036 0.000 0.338 7 Y C -0.757 175.423 175.900 0.467 0.000 0.965 7 Y CA -0.586 57.807 58.100 0.488 0.000 1.108 7 Y CB 1.230 39.898 38.460 0.347 0.000 1.180 7 Y HN 0.403 nan 8.280 nan 0.000 0.458 8 F N 3.087 123.227 119.950 0.317 0.000 2.385 8 F HA 0.533 5.039 4.527 -0.035 0.000 0.360 8 F C -0.288 175.538 175.800 0.045 0.000 1.122 8 F CA -1.180 56.924 58.000 0.173 0.000 1.090 8 F CB 1.021 40.157 39.000 0.226 0.000 1.150 8 F HN 0.084 nan 8.300 nan 0.000 0.472 9 V N 3.087 123.010 119.914 0.015 0.000 2.513 9 V HA 0.616 4.714 4.120 -0.036 0.000 0.299 9 V C -0.328 175.599 176.094 -0.277 0.000 1.035 9 V CA -0.522 61.660 62.300 -0.197 0.000 0.889 9 V CB 2.238 33.924 31.823 -0.229 0.000 0.988 9 V HN 0.759 nan 8.190 nan 0.000 0.440 10 T N 3.527 117.853 114.554 -0.381 0.000 2.881 10 T HA 0.773 5.101 4.350 -0.036 0.000 0.290 10 T C -0.492 174.045 174.700 -0.272 0.000 1.000 10 T CA -0.466 61.477 62.100 -0.261 0.000 0.978 10 T CB 1.731 70.508 68.868 -0.152 0.000 0.997 10 T HN 0.916 nan 8.240 nan 0.000 0.443 11 A N 2.540 125.284 122.820 -0.127 0.000 2.357 11 A HA 0.735 5.034 4.320 -0.036 0.000 0.295 11 A C -0.861 176.766 177.584 0.071 0.000 1.121 11 A CA -0.681 51.381 52.037 0.041 0.000 0.742 11 A CB 1.051 20.121 19.000 0.117 0.000 1.181 11 A HN 0.689 nan 8.150 nan 0.000 0.454 12 V N 3.206 123.162 119.914 0.070 0.000 2.349 12 V HA 0.437 4.535 4.120 -0.036 0.000 0.284 12 V C 0.652 176.788 176.094 0.069 0.000 1.014 12 V CA -0.333 62.000 62.300 0.055 0.000 0.826 12 V CB 1.183 33.014 31.823 0.013 0.000 1.009 12 V HN 1.068 nan 8.190 nan 0.000 0.431 13 S N 5.205 120.961 115.700 0.094 0.000 2.600 13 S HA 0.630 5.079 4.470 -0.036 0.000 0.265 13 S C 0.166 174.798 174.600 0.053 0.000 1.325 13 S CA -0.662 57.592 58.200 0.090 0.000 1.002 13 S CB 0.739 64.019 63.200 0.134 0.000 0.921 13 S HN 0.948 nan 8.310 nan 0.000 0.554 14 R N -0.590 119.937 120.500 0.045 0.000 3.107 14 R HA 0.323 4.641 4.340 -0.036 0.000 0.224 14 R C -3.525 172.790 176.300 0.024 0.000 1.734 14 R CA -1.343 54.770 56.100 0.022 0.000 1.303 14 R CB -0.435 29.870 30.300 0.010 0.000 1.570 14 R HN 0.365 nan 8.270 nan 0.000 0.606 15 P HA -0.000 nan 4.420 nan 0.000 0.266 15 P C 0.959 178.271 177.300 0.019 0.000 1.186 15 P CA 1.646 64.764 63.100 0.031 0.000 0.767 15 P CB 0.632 32.355 31.700 0.039 0.000 0.820 16 G N 1.629 110.440 108.800 0.017 0.000 2.244 16 G HA2 -0.275 3.663 3.960 -0.036 0.000 0.274 16 G HA3 -0.275 3.663 3.960 -0.036 0.000 0.274 16 G C 0.502 175.407 174.900 0.007 0.000 1.002 16 G CA 0.525 45.632 45.100 0.011 0.000 0.740 16 G HN 0.532 nan 8.290 nan 0.000 0.516 17 L N -1.240 119.988 121.223 0.008 0.000 3.039 17 L HA 0.526 4.845 4.340 -0.036 0.000 0.269 17 L C 1.248 178.121 176.870 0.004 0.000 1.169 17 L CA 0.414 55.256 54.840 0.003 0.000 0.986 17 L CB 0.434 42.493 42.059 0.000 0.000 1.377 17 L HN 0.832 nan 8.230 nan 0.000 0.575 18 G N 0.009 108.815 108.800 0.010 0.000 2.359 18 G HA2 -0.031 3.908 3.960 -0.036 0.000 0.303 18 G HA3 -0.031 3.908 3.960 -0.036 0.000 0.303 18 G C -1.268 173.644 174.900 0.020 0.000 1.293 18 G CA -0.894 44.213 45.100 0.011 0.000 0.964 18 G HN -0.152 nan 8.290 nan 0.000 0.531 19 E N 0.601 120.814 120.200 0.022 0.000 2.408 19 E HA 0.334 4.662 4.350 -0.036 0.000 0.259 19 E C -1.952 174.674 176.600 0.043 0.000 1.110 19 E CA -0.971 55.449 56.400 0.033 0.000 0.929 19 E CB 0.214 29.935 29.700 0.034 0.000 0.971 19 E HN 0.217 nan 8.360 nan 0.000 0.438 20 P HA -0.000 nan 4.420 nan 0.000 0.268 20 P C -0.157 177.195 177.300 0.086 0.000 1.208 20 P CA 0.304 63.451 63.100 0.078 0.000 0.777 20 P CB 0.444 32.208 31.700 0.106 0.000 0.875 21 R N 2.564 123.109 120.500 0.076 0.000 2.368 21 R HA 0.411 4.730 4.340 -0.036 0.000 0.302 21 R C -1.527 174.846 176.300 0.123 0.000 1.002 21 R CA -0.538 55.602 56.100 0.067 0.000 0.929 21 R CB 0.380 30.687 30.300 0.011 0.000 1.073 21 R HN 0.492 nan 8.270 nan 0.000 0.464 22 Y N 4.370 124.669 120.300 -0.002 0.000 2.462 22 Y HA 0.500 5.028 4.550 -0.037 0.000 0.346 22 Y C -1.272 174.642 175.900 0.023 0.000 0.976 22 Y CA -0.888 57.221 58.100 0.014 0.000 1.044 22 Y CB 1.989 40.505 38.460 0.093 0.000 1.230 22 Y HN 0.602 nan 8.280 nan 0.000 0.455 23 M N 4.496 123.728 119.600 -0.613 0.000 2.433 23 M HA 0.355 4.814 4.480 -0.036 0.000 0.290 23 M C -1.618 174.342 176.300 -0.566 0.000 1.173 23 M CA -0.543 54.500 55.300 -0.428 0.000 0.905 23 M CB 2.733 35.184 32.600 -0.248 0.000 1.692 23 M HN 0.665 nan 8.290 nan 0.000 0.462 24 E N 2.017 122.074 120.200 -0.238 0.000 2.165 24 E HA 0.561 4.889 4.350 -0.036 0.000 0.266 24 E C -1.499 175.080 176.600 -0.035 0.000 0.889 24 E CA -0.623 55.722 56.400 -0.091 0.000 0.756 24 E CB 2.509 32.254 29.700 0.076 0.000 1.131 24 E HN 0.327 nan 8.360 nan 0.000 0.411 25 V N 2.521 122.481 119.914 0.077 0.000 2.407 25 V HA 0.497 4.595 4.120 -0.036 0.000 0.291 25 V C 0.383 176.471 176.094 -0.011 0.000 1.018 25 V CA -0.862 61.410 62.300 -0.046 0.000 0.842 25 V CB 1.699 33.482 31.823 -0.066 0.000 0.996 25 V HN 0.747 nan 8.190 nan 0.000 0.426 26 G N 3.275 111.928 108.800 -0.246 0.000 2.377 26 G HA2 0.604 4.543 3.960 -0.036 0.000 0.299 26 G HA3 0.604 4.543 3.960 -0.036 0.000 0.299 26 G C -1.490 173.218 174.900 -0.320 0.000 1.150 26 G CA -0.243 44.630 45.100 -0.378 0.000 0.847 26 G HN 0.538 nan 8.290 nan 0.000 0.501 27 Y N 0.869 121.273 120.300 0.175 0.000 2.346 27 Y HA 0.364 4.892 4.550 -0.037 0.000 0.332 27 Y C -0.156 175.870 175.900 0.210 0.000 0.985 27 Y CA -0.781 57.470 58.100 0.252 0.000 1.112 27 Y CB 2.653 41.127 38.460 0.023 0.000 1.170 27 Y HN 0.323 nan 8.280 nan 0.000 0.447 28 V N 4.160 124.209 119.914 0.225 0.000 2.318 28 V HA 0.176 4.275 4.120 -0.036 0.000 0.271 28 V C -0.657 175.536 176.094 0.165 0.000 1.030 28 V CA -0.765 61.557 62.300 0.037 0.000 0.844 28 V CB 0.584 32.268 31.823 -0.232 0.000 1.015 28 V HN 0.883 nan 8.190 nan 0.000 0.460 29 D N 4.539 125.047 120.400 0.179 0.000 2.697 29 D HA -0.190 4.429 4.640 -0.036 0.000 0.238 29 D C 0.561 176.960 176.300 0.165 0.000 1.152 29 D CA 1.323 55.426 54.000 0.172 0.000 0.666 29 D CB -0.908 40.004 40.800 0.187 0.000 1.037 29 D HN 0.923 nan 8.370 nan 0.000 0.423 30 D N -3.199 117.297 120.400 0.159 0.000 2.554 30 D HA -0.174 4.444 4.640 -0.036 0.000 0.178 30 D C 0.014 176.503 176.300 0.315 0.000 1.054 30 D CA 1.920 55.989 54.000 0.115 0.000 1.052 30 D CB -1.323 39.495 40.800 0.030 0.000 1.112 30 D HN 0.471 nan 8.370 nan 0.000 0.448 31 T N 1.439 116.203 114.554 0.349 0.000 2.761 31 T HA 0.231 4.559 4.350 -0.036 0.000 0.296 31 T C 0.356 175.264 174.700 0.345 0.000 0.934 31 T CA -0.283 62.037 62.100 0.367 0.000 1.091 31 T CB 1.310 70.391 68.868 0.355 0.000 0.896 31 T HN 0.168 nan 8.240 nan 0.000 0.515 32 E N 2.565 122.851 120.200 0.143 0.000 2.414 32 E HA 0.102 4.430 4.350 -0.036 0.000 0.263 32 E C 0.053 176.647 176.600 -0.010 0.000 1.000 32 E CA -0.181 56.039 56.400 -0.300 0.000 0.914 32 E CB 0.282 29.728 29.700 -0.423 0.000 0.948 32 E HN 0.706 nan 8.360 nan 0.000 0.444 33 F N 3.297 123.087 119.950 -0.267 0.000 2.856 33 F HA 0.238 4.743 4.527 -0.037 0.000 0.338 33 F C -0.663 175.009 175.800 -0.213 0.000 1.005 33 F CA -0.247 57.594 58.000 -0.264 0.000 1.155 33 F CB 0.195 39.057 39.000 -0.230 0.000 1.010 33 F HN 0.153 nan 8.300 nan 0.000 0.587 34 V N -0.049 119.320 119.914 -0.910 0.000 2.925 34 V HA 0.728 4.827 4.120 -0.036 0.000 0.311 34 V C -0.878 174.993 176.094 -0.371 0.000 1.104 34 V CA -1.096 60.907 62.300 -0.494 0.000 0.954 34 V CB 1.901 33.534 31.823 -0.318 0.000 1.022 34 V HN 0.444 nan 8.190 nan 0.000 0.427 35 R N 2.593 122.910 120.500 -0.305 0.000 2.673 35 R HA 0.729 5.047 4.340 -0.036 0.000 0.281 35 R C -2.362 173.669 176.300 -0.448 0.000 0.991 35 R CA -0.626 55.266 56.100 -0.347 0.000 0.896 35 R CB 2.370 32.506 30.300 -0.275 0.000 1.201 35 R HN 0.866 nan 8.270 nan 0.000 0.457 36 F N 2.940 122.503 119.950 -0.644 0.000 2.529 36 F HA 0.416 4.921 4.527 -0.036 0.000 0.320 36 F C -1.393 174.239 175.800 -0.280 0.000 1.118 36 F CA -0.624 57.057 58.000 -0.532 0.000 0.915 36 F CB 1.833 40.426 39.000 -0.679 0.000 1.161 36 F HN 0.475 nan 8.300 nan 0.000 0.445 37 D N 2.703 122.549 120.400 -0.923 0.000 2.593 37 D HA 0.189 4.807 4.640 -0.036 0.000 0.251 37 D C 0.454 176.297 176.300 -0.761 0.000 1.140 37 D CA -0.090 53.532 54.000 -0.629 0.000 0.855 37 D CB 2.118 42.695 40.800 -0.371 0.000 1.267 37 D HN 0.493 nan 8.370 nan 0.000 0.532 38 S N 2.275 117.712 115.700 -0.440 0.000 2.481 38 S HA -0.079 4.370 4.470 -0.036 0.000 0.231 38 S C 0.559 175.066 174.600 -0.155 0.000 0.996 38 S CA 0.225 58.285 58.200 -0.234 0.000 0.942 38 S CB -0.010 63.239 63.200 0.082 0.000 0.768 38 S HN 0.443 nan 8.310 nan 0.000 0.520 39 D N 2.886 123.192 120.400 -0.157 0.000 2.489 39 D HA 0.534 5.152 4.640 -0.036 0.000 0.237 39 D C -0.164 176.064 176.300 -0.122 0.000 1.212 39 D CA 0.603 54.537 54.000 -0.109 0.000 1.058 39 D CB 0.238 40.983 40.800 -0.093 0.000 1.098 39 D HN 0.577 nan 8.370 nan 0.000 0.509 40 A N 1.064 123.826 122.820 -0.098 0.000 2.585 40 A HA 0.446 4.745 4.320 -0.036 0.000 0.299 40 A C 0.733 178.290 177.584 -0.046 0.000 1.047 40 A CA -0.082 51.906 52.037 -0.082 0.000 0.723 40 A CB 0.473 19.405 19.000 -0.114 0.000 1.275 40 A HN 0.218 nan 8.150 nan 0.000 0.408 41 E N 0.966 121.147 120.200 -0.031 0.000 2.118 41 E HA -0.149 4.180 4.350 -0.036 0.000 0.195 41 E C 0.608 177.209 176.600 0.001 0.000 0.992 41 E CA 1.913 58.306 56.400 -0.011 0.000 0.804 41 E CB -0.131 29.562 29.700 -0.011 0.000 0.741 41 E HN 0.739 nan 8.360 nan 0.000 0.458 42 N N 0.466 119.163 118.700 -0.005 0.000 2.790 42 N HA 0.264 4.982 4.740 -0.036 0.000 0.256 42 N C -3.104 172.413 175.510 0.011 0.000 1.409 42 N CA -2.099 50.961 53.050 0.017 0.000 0.799 42 N CB 1.367 39.863 38.487 0.015 0.000 1.170 42 N HN 0.035 nan 8.380 nan 0.000 0.507 43 P HA 0.358 nan 4.420 nan 0.000 0.275 43 P C -0.541 176.839 177.300 0.133 0.000 1.227 43 P CA -0.173 62.890 63.100 -0.062 0.000 0.781 43 P CB 0.928 32.535 31.700 -0.156 0.000 0.906 44 R N 1.595 122.138 120.500 0.072 0.000 2.725 44 R HA 0.341 4.660 4.340 -0.036 0.000 0.277 44 R C -0.781 175.733 176.300 0.357 0.000 0.987 44 R CA -0.881 55.376 56.100 0.262 0.000 0.901 44 R CB 0.854 31.212 30.300 0.096 0.000 1.207 44 R HN 0.429 nan 8.270 nan 0.000 0.463 45 Y N 1.395 121.933 120.300 0.395 0.000 2.610 45 Y HA 0.011 4.539 4.550 -0.037 0.000 0.332 45 Y C 0.555 176.497 175.900 0.070 0.000 1.201 45 Y CA 1.239 59.546 58.100 0.344 0.000 1.465 45 Y CB 0.704 39.391 38.460 0.378 0.000 1.283 45 Y HN 0.381 nan 8.280 nan 0.000 0.563 46 E N 5.971 126.161 120.200 -0.016 0.000 2.288 46 E HA 0.346 4.674 4.350 -0.036 0.000 0.268 46 E C -2.602 173.835 176.600 -0.271 0.000 0.885 46 E CA -2.429 53.785 56.400 -0.310 0.000 0.767 46 E CB 1.769 31.309 29.700 -0.267 0.000 1.220 46 E HN 0.306 nan 8.360 nan 0.000 0.427 47 P HA 0.142 nan 4.420 nan 0.000 0.274 47 P C -0.279 176.895 177.300 -0.210 0.000 1.231 47 P CA -0.260 62.731 63.100 -0.183 0.000 0.790 47 P CB 1.004 32.588 31.700 -0.194 0.000 0.951 48 R N 0.135 120.507 120.500 -0.213 0.000 2.541 48 R HA 0.448 4.767 4.340 -0.036 0.000 0.332 48 R C 0.174 176.347 176.300 -0.212 0.000 0.951 48 R CA -0.215 55.761 56.100 -0.206 0.000 1.136 48 R CB 0.481 30.654 30.300 -0.212 0.000 1.449 48 R HN 0.537 nan 8.270 nan 0.000 0.531 49 A N 0.233 122.849 122.820 -0.339 0.000 2.401 49 A HA 0.641 4.939 4.320 -0.036 0.000 0.310 49 A C 1.155 178.466 177.584 -0.455 0.000 1.075 49 A CA -0.001 51.768 52.037 -0.447 0.000 0.746 49 A CB 1.323 19.839 19.000 -0.808 0.000 1.277 49 A HN 0.126 nan 8.150 nan 0.000 0.425 50 R N 1.645 122.003 120.500 -0.235 0.000 2.096 50 R HA -0.180 4.138 4.340 -0.036 0.000 0.240 50 R C 1.882 178.166 176.300 -0.027 0.000 1.139 50 R CA 2.448 58.496 56.100 -0.088 0.000 0.952 50 R CB -1.761 28.549 30.300 0.017 0.000 0.854 50 R HN 1.354 nan 8.270 nan 0.000 0.436 51 W N -0.921 120.426 121.300 0.078 0.000 2.387 51 W HA -0.105 4.533 4.660 -0.037 0.000 0.272 51 W C 1.248 177.846 176.519 0.131 0.000 1.224 51 W CA 0.868 58.266 57.345 0.088 0.000 1.210 51 W CB -0.677 28.823 29.460 0.067 0.000 1.125 51 W HN 0.131 nan 8.180 nan 0.000 0.572 52 M N 1.820 121.299 119.600 -0.202 0.000 2.394 52 M HA -0.085 4.373 4.480 -0.036 0.000 0.264 52 M C 2.564 179.023 176.300 0.264 0.000 1.073 52 M CA 1.918 57.224 55.300 0.009 0.000 1.111 52 M CB -1.637 30.884 32.600 -0.131 0.000 1.401 52 M HN 0.369 nan 8.290 nan 0.000 0.448 53 E N 0.362 120.671 120.200 0.183 0.000 2.331 53 E HA -0.159 4.169 4.350 -0.036 0.000 0.199 53 E C 1.911 178.665 176.600 0.256 0.000 1.008 53 E CA 1.646 58.177 56.400 0.219 0.000 0.843 53 E CB -1.273 28.483 29.700 0.093 0.000 0.761 53 E HN 0.755 nan 8.360 nan 0.000 0.507 54 Q N 0.754 120.691 119.800 0.229 0.000 2.291 54 Q HA -0.023 4.295 4.340 -0.036 0.000 0.205 54 Q C 1.250 177.354 176.000 0.173 0.000 0.970 54 Q CA 1.068 56.986 55.803 0.191 0.000 0.876 54 Q CB -0.267 28.583 28.738 0.187 0.000 0.935 54 Q HN 0.671 nan 8.270 nan 0.000 0.455 55 E N 0.197 120.498 120.200 0.168 0.000 2.373 55 E HA 0.415 4.744 4.350 -0.036 0.000 0.267 55 E C 0.310 177.027 176.600 0.195 0.000 1.032 55 E CA 0.268 56.676 56.400 0.013 0.000 0.889 55 E CB 1.104 30.485 29.700 -0.532 0.000 0.984 55 E HN 0.528 nan 8.360 nan 0.000 0.425 56 G N 2.254 111.141 108.800 0.144 0.000 2.580 56 G HA2 0.213 4.151 3.960 -0.036 0.000 0.278 56 G HA3 0.213 4.151 3.960 -0.036 0.000 0.278 56 G C -1.664 173.413 174.900 0.296 0.000 1.212 56 G CA -1.059 44.169 45.100 0.214 0.000 0.939 56 G HN 0.271 nan 8.290 nan 0.000 0.513 57 P HA -0.038 nan 4.420 nan 0.000 0.218 57 P C 1.774 179.219 177.300 0.241 0.000 1.148 57 P CA 1.066 64.346 63.100 0.299 0.000 0.822 57 P CB 0.184 31.996 31.700 0.186 0.000 0.784 58 E N -1.616 118.683 120.200 0.164 0.000 2.150 58 E HA -0.216 4.113 4.350 -0.036 0.000 0.193 58 E C 1.977 178.607 176.600 0.050 0.000 0.985 58 E CA 0.944 57.406 56.400 0.103 0.000 0.814 58 E CB -1.688 28.069 29.700 0.096 0.000 0.752 58 E HN 0.501 nan 8.360 nan 0.000 0.466 59 Y N -0.125 120.113 120.300 -0.105 0.000 2.163 59 Y HA -0.177 4.351 4.550 -0.036 0.000 0.288 59 Y C 1.945 177.622 175.900 -0.372 0.000 1.136 59 Y CA 1.575 59.484 58.100 -0.318 0.000 1.147 59 Y CB -0.415 37.722 38.460 -0.537 0.000 0.987 59 Y HN 0.181 nan 8.280 nan 0.000 0.509 60 W N 0.473 121.766 121.300 -0.012 0.000 2.379 60 W HA -0.085 4.553 4.660 -0.037 0.000 0.307 60 W C 2.489 178.933 176.519 -0.124 0.000 1.200 60 W CA 1.101 58.396 57.345 -0.083 0.000 1.297 60 W CB -0.673 28.847 29.460 0.100 0.000 1.140 60 W HN 0.065 nan 8.180 nan 0.000 0.507 61 E N 1.220 121.509 120.200 0.149 0.000 2.086 61 E HA -0.265 4.063 4.350 -0.036 0.000 0.200 61 E C 2.128 178.696 176.600 -0.054 0.000 1.012 61 E CA 1.799 58.237 56.400 0.064 0.000 0.812 61 E CB -0.397 29.342 29.700 0.065 0.000 0.743 61 E HN 0.101 nan 8.360 nan 0.000 0.453 62 R N -0.272 120.136 120.500 -0.153 0.000 2.075 62 R HA -0.118 4.200 4.340 -0.036 0.000 0.232 62 R C 2.030 178.129 176.300 -0.335 0.000 1.126 62 R CA 1.515 57.485 56.100 -0.216 0.000 0.963 62 R CB -0.072 30.101 30.300 -0.212 0.000 0.858 62 R HN 0.163 nan 8.270 nan 0.000 0.435 63 E N -0.242 119.629 120.200 -0.549 0.000 2.072 63 E HA -0.109 4.219 4.350 -0.036 0.000 0.191 63 E C 1.971 178.281 176.600 -0.485 0.000 0.985 63 E CA 1.519 57.467 56.400 -0.754 0.000 0.801 63 E CB -0.499 28.407 29.700 -1.322 0.000 0.750 63 E HN 0.330 nan 8.360 nan 0.000 0.452 64 T N 2.417 116.867 114.554 -0.174 0.000 2.607 64 T HA -0.184 4.144 4.350 -0.036 0.000 0.267 64 T C 1.796 176.428 174.700 -0.113 0.000 1.049 64 T CA 1.471 63.587 62.100 0.027 0.000 1.162 64 T CB -0.174 68.794 68.868 0.167 0.000 0.863 64 T HN 0.111 nan 8.240 nan 0.000 0.424 65 Q N 0.883 120.626 119.800 -0.096 0.000 2.096 65 Q HA -0.072 4.246 4.340 -0.036 0.000 0.204 65 Q C 2.282 178.195 176.000 -0.146 0.000 0.982 65 Q CA 1.366 57.113 55.803 -0.093 0.000 0.850 65 Q CB -0.430 28.268 28.738 -0.067 0.000 0.901 65 Q HN 0.528 nan 8.270 nan 0.000 0.422 66 K N 0.436 120.719 120.400 -0.195 0.000 2.097 66 K HA -0.105 4.194 4.320 -0.036 0.000 0.206 66 K C 1.997 178.476 176.600 -0.203 0.000 1.049 66 K CA 1.179 57.346 56.287 -0.200 0.000 0.933 66 K CB -0.059 32.290 32.500 -0.252 0.000 0.717 66 K HN 0.155 nan 8.250 nan 0.000 0.442 67 A N 1.362 124.016 122.820 -0.277 0.000 1.855 67 A HA -0.147 4.151 4.320 -0.036 0.000 0.215 67 A C 1.893 179.260 177.584 -0.362 0.000 1.191 67 A CA 1.534 53.366 52.037 -0.341 0.000 0.613 67 A CB -0.433 18.078 19.000 -0.815 0.000 0.829 67 A HN 0.262 nan 8.150 nan 0.000 0.442 68 K N -0.776 119.407 120.400 -0.362 0.000 2.077 68 K HA -0.214 4.084 4.320 -0.036 0.000 0.213 68 K C 2.111 178.635 176.600 -0.126 0.000 1.051 68 K CA 1.491 57.704 56.287 -0.123 0.000 0.929 68 K CB -0.652 31.829 32.500 -0.031 0.000 0.715 68 K HN 0.499 nan 8.250 nan 0.000 0.451 69 G N 1.574 110.297 108.800 -0.130 0.000 2.491 69 G HA2 -0.311 3.627 3.960 -0.036 0.000 0.218 69 G HA3 -0.311 3.627 3.960 -0.036 0.000 0.218 69 G C 1.350 176.171 174.900 -0.131 0.000 1.180 69 G CA 1.100 46.133 45.100 -0.112 0.000 0.774 69 G HN 0.231 nan 8.290 nan 0.000 0.562 70 N N 0.489 119.107 118.700 -0.138 0.000 2.069 70 N HA -0.110 4.608 4.740 -0.036 0.000 0.191 70 N C 2.061 177.422 175.510 -0.248 0.000 1.031 70 N CA 1.351 54.347 53.050 -0.090 0.000 0.852 70 N CB -0.473 38.065 38.487 0.085 0.000 1.018 70 N HN 0.647 nan 8.380 nan 0.000 0.423 71 E N 0.451 120.263 120.200 -0.645 0.000 2.070 71 E HA -0.247 4.081 4.350 -0.036 0.000 0.197 71 E C 1.462 177.912 176.600 -0.252 0.000 1.004 71 E CA 1.180 57.079 56.400 -0.835 0.000 0.805 71 E CB 0.096 29.524 29.700 -0.453 0.000 0.744 71 E HN 0.261 nan 8.360 nan 0.000 0.451 72 Q N 0.236 119.945 119.800 -0.151 0.000 2.124 72 Q HA -0.107 4.211 4.340 -0.036 0.000 0.202 72 Q C 2.268 178.227 176.000 -0.068 0.000 0.977 72 Q CA 1.242 57.001 55.803 -0.073 0.000 0.850 72 Q CB -0.515 28.188 28.738 -0.058 0.000 0.901 72 Q HN 0.198 nan 8.270 nan 0.000 0.429 73 S N -0.162 115.476 115.700 -0.104 0.000 2.359 73 S HA -0.114 4.334 4.470 -0.036 0.000 0.224 73 S C 1.693 176.193 174.600 -0.166 0.000 1.035 73 S CA 0.939 59.049 58.200 -0.151 0.000 1.018 73 S CB -0.195 62.877 63.200 -0.213 0.000 0.876 73 S HN 0.312 nan 8.310 nan 0.000 0.448 74 F N 1.763 121.678 119.950 -0.058 0.000 2.293 74 F HA 0.110 4.616 4.527 -0.034 0.000 0.300 74 F C 2.502 178.304 175.800 0.002 0.000 1.086 74 F CA 1.040 59.047 58.000 0.011 0.000 1.375 74 F CB -0.357 38.689 39.000 0.077 0.000 1.045 74 F HN 0.157 nan 8.300 nan 0.000 0.516 75 R N 0.506 121.079 120.500 0.122 0.000 2.083 75 R HA -0.156 4.162 4.340 -0.036 0.000 0.237 75 R C 2.046 178.363 176.300 0.029 0.000 1.137 75 R CA 1.846 57.989 56.100 0.072 0.000 0.951 75 R CB -0.542 29.779 30.300 0.035 0.000 0.851 75 R HN 0.190 nan 8.270 nan 0.000 0.434 76 V N 1.366 121.274 119.914 -0.010 0.000 2.427 76 V HA -0.202 3.896 4.120 -0.036 0.000 0.248 76 V C 1.603 177.654 176.094 -0.072 0.000 1.051 76 V CA 1.955 64.227 62.300 -0.046 0.000 1.048 76 V CB -0.509 31.277 31.823 -0.062 0.000 0.666 76 V HN 0.317 nan 8.190 nan 0.000 0.456 77 D N 0.241 120.607 120.400 -0.057 0.000 2.144 77 D HA -0.101 4.517 4.640 -0.036 0.000 0.200 77 D C 2.106 178.354 176.300 -0.087 0.000 0.978 77 D CA 1.088 55.037 54.000 -0.086 0.000 0.833 77 D CB -0.252 40.520 40.800 -0.047 0.000 0.961 77 D HN 0.335 nan 8.370 nan 0.000 0.470 78 L N 0.164 121.397 121.223 0.016 0.000 2.046 78 L HA -0.184 4.134 4.340 -0.036 0.000 0.208 78 L C 2.705 179.544 176.870 -0.052 0.000 1.077 78 L CA 0.954 55.811 54.840 0.027 0.000 0.747 78 L CB -0.272 41.855 42.059 0.114 0.000 0.896 78 L HN -0.109 nan 8.230 nan 0.000 0.432 79 R N -1.082 119.384 120.500 -0.056 0.000 2.115 79 R HA -0.095 4.223 4.340 -0.036 0.000 0.230 79 R C 2.358 178.566 176.300 -0.154 0.000 1.111 79 R CA 1.534 57.589 56.100 -0.076 0.000 0.976 79 R CB -1.334 28.934 30.300 -0.054 0.000 0.870 79 R HN 0.505 nan 8.270 nan 0.000 0.445 80 T N 1.270 115.683 114.554 -0.235 0.000 2.812 80 T HA 0.089 4.417 4.350 -0.036 0.000 0.264 80 T C 1.862 176.198 174.700 -0.606 0.000 1.042 80 T CA 1.191 63.036 62.100 -0.426 0.000 1.140 80 T CB -0.186 68.398 68.868 -0.472 0.000 0.870 80 T HN 0.181 nan 8.240 nan 0.000 0.445 81 L N 0.602 121.527 121.223 -0.496 0.000 2.083 81 L HA -0.046 4.272 4.340 -0.036 0.000 0.209 81 L C 2.406 179.208 176.870 -0.113 0.000 1.083 81 L CA 0.951 55.536 54.840 -0.424 0.000 0.752 81 L CB -0.628 40.992 42.059 -0.731 0.000 0.899 81 L HN 0.262 nan 8.230 nan 0.000 0.433 82 L N -0.387 120.764 121.223 -0.120 0.000 2.043 82 L HA -0.203 4.115 4.340 -0.036 0.000 0.212 82 L C 2.668 179.537 176.870 -0.002 0.000 1.075 82 L CA 1.593 56.406 54.840 -0.046 0.000 0.752 82 L CB -1.204 40.817 42.059 -0.063 0.000 0.891 82 L HN 0.339 nan 8.230 nan 0.000 0.432 83 G N -1.283 107.471 108.800 -0.077 0.000 2.418 83 G HA2 -0.271 3.668 3.960 -0.036 0.000 0.217 83 G HA3 -0.271 3.668 3.960 -0.036 0.000 0.217 83 G C 1.333 176.272 174.900 0.065 0.000 1.158 83 G CA 0.479 45.556 45.100 -0.039 0.000 0.771 83 G HN 0.214 nan 8.290 nan 0.000 0.545 84 Y N -0.402 119.840 120.300 -0.097 0.000 2.200 84 Y HA 0.031 4.565 4.550 -0.026 0.000 0.290 84 Y C 2.279 178.041 175.900 -0.231 0.000 1.137 84 Y CA 0.080 58.056 58.100 -0.207 0.000 1.163 84 Y CB -0.804 37.449 38.460 -0.345 0.000 0.988 84 Y HN 0.293 nan 8.280 nan 0.000 0.518 85 Y N -0.286 120.100 120.300 0.143 0.000 2.482 85 Y HA 0.080 4.615 4.550 -0.025 0.000 0.270 85 Y C 1.082 177.027 175.900 0.075 0.000 1.152 85 Y CA 0.237 58.405 58.100 0.113 0.000 1.292 85 Y CB -0.227 38.319 38.460 0.144 0.000 1.070 85 Y HN 0.141 nan 8.280 nan 0.000 0.528 86 N N 1.043 119.847 118.700 0.173 0.000 2.754 86 N HA -0.231 4.488 4.740 -0.036 0.000 0.248 86 N C -0.979 174.595 175.510 0.107 0.000 1.093 86 N CA 0.550 53.665 53.050 0.109 0.000 0.699 86 N CB -1.208 37.331 38.487 0.087 0.000 1.016 86 N HN 0.460 nan 8.380 nan 0.000 0.552 87 Q N -0.012 119.853 119.800 0.109 0.000 2.230 87 Q HA 0.404 4.722 4.340 -0.036 0.000 0.248 87 Q C 0.463 176.503 176.000 0.067 0.000 0.915 87 Q CA -0.300 55.556 55.803 0.088 0.000 0.900 87 Q CB 1.245 30.014 28.738 0.052 0.000 1.229 87 Q HN 0.458 nan 8.270 nan 0.000 0.439 88 S N 0.847 116.596 115.700 0.082 0.000 2.584 88 S HA 0.159 4.607 4.470 -0.036 0.000 0.270 88 S C 1.224 175.871 174.600 0.078 0.000 1.346 88 S CA 0.256 58.497 58.200 0.069 0.000 1.018 88 S CB 0.978 64.216 63.200 0.063 0.000 0.899 88 S HN 0.741 nan 8.310 nan 0.000 0.542 89 K N 2.293 122.728 120.400 0.058 0.000 2.209 89 K HA 0.090 4.388 4.320 -0.036 0.000 0.204 89 K C 2.100 178.746 176.600 0.076 0.000 1.048 89 K CA 1.600 57.921 56.287 0.056 0.000 0.940 89 K CB -1.522 31.000 32.500 0.036 0.000 0.729 89 K HN 0.974 nan 8.250 nan 0.000 0.451 90 G N 0.395 109.238 108.800 0.072 0.000 2.813 90 G HA2 0.325 4.263 3.960 -0.036 0.000 0.209 90 G HA3 0.325 4.263 3.960 -0.036 0.000 0.209 90 G C 0.860 175.797 174.900 0.062 0.000 1.150 90 G CA 0.460 45.594 45.100 0.058 0.000 0.785 90 G HN 0.763 nan 8.290 nan 0.000 0.535 91 G N 0.043 108.911 108.800 0.114 0.000 2.444 91 G HA2 0.385 4.323 3.960 -0.036 0.000 0.268 91 G HA3 0.385 4.323 3.960 -0.036 0.000 0.268 91 G C -0.069 174.844 174.900 0.022 0.000 1.203 91 G CA -0.009 45.116 45.100 0.041 0.000 0.835 91 G HN 0.180 nan 8.290 nan 0.000 0.543 92 S N 0.909 116.509 115.700 -0.166 0.000 2.523 92 S HA 0.414 4.862 4.470 -0.036 0.000 0.275 92 S C -0.232 174.129 174.600 -0.397 0.000 1.281 92 S CA -0.636 57.483 58.200 -0.136 0.000 1.050 92 S CB 0.065 63.198 63.200 -0.112 0.000 0.937 92 S HN 0.596 nan 8.310 nan 0.000 0.492 93 H N 1.917 120.976 119.070 -0.019 0.000 2.894 93 H HA 0.449 4.985 4.556 -0.034 0.000 0.368 93 H C -0.827 174.488 175.328 -0.023 0.000 1.181 93 H CA -0.730 55.275 56.048 -0.072 0.000 1.146 93 H CB 2.048 31.802 29.762 -0.012 0.000 1.839 93 H HN 0.512 nan 8.280 nan 0.000 0.557 94 T N 2.535 117.104 114.554 0.025 0.000 2.840 94 T HA 0.415 4.744 4.350 -0.036 0.000 0.287 94 T C 0.334 175.122 174.700 0.146 0.000 0.991 94 T CA -0.572 61.558 62.100 0.051 0.000 0.964 94 T CB 0.895 69.747 68.868 -0.027 0.000 0.954 94 T HN 0.279 nan 8.240 nan 0.000 0.438 95 I N 3.001 123.688 120.570 0.195 0.000 2.392 95 I HA 0.420 4.568 4.170 -0.036 0.000 0.295 95 I C 0.162 176.302 176.117 0.037 0.000 0.985 95 I CA -0.621 60.806 61.300 0.212 0.000 1.221 95 I CB 1.462 39.642 38.000 0.299 0.000 1.366 95 I HN 0.427 nan 8.210 nan 0.000 0.467 96 Q N 4.583 124.397 119.800 0.022 0.000 2.372 96 Q HA 0.724 5.043 4.340 -0.036 0.000 0.273 96 Q C -1.534 174.385 176.000 -0.134 0.000 1.078 96 Q CA -0.785 54.973 55.803 -0.076 0.000 0.806 96 Q CB 3.495 32.211 28.738 -0.037 0.000 1.332 96 Q HN 0.382 nan 8.270 nan 0.000 0.435 97 V N 2.841 122.625 119.914 -0.217 0.000 2.789 97 V HA 0.547 4.645 4.120 -0.036 0.000 0.311 97 V C -0.843 175.126 176.094 -0.208 0.000 1.073 97 V CA -0.645 61.502 62.300 -0.256 0.000 0.921 97 V CB 2.149 33.759 31.823 -0.355 0.000 1.009 97 V HN 0.662 nan 8.190 nan 0.000 0.426 98 I N 3.153 123.624 120.570 -0.165 0.000 2.389 98 I HA 0.577 4.725 4.170 -0.036 0.000 0.288 98 I C -0.250 175.915 176.117 0.080 0.000 0.999 98 I CA -0.091 61.069 61.300 -0.234 0.000 1.129 98 I CB 1.882 39.603 38.000 -0.464 0.000 1.288 98 I HN 0.631 nan 8.210 nan 0.000 0.444 99 S N 4.600 120.432 115.700 0.219 0.000 2.614 99 S HA 0.949 5.398 4.470 -0.036 0.000 0.288 99 S C -0.497 174.432 174.600 0.548 0.000 1.137 99 S CA -0.088 58.352 58.200 0.399 0.000 0.992 99 S CB 1.635 65.056 63.200 0.369 0.000 1.026 99 S HN 1.040 nan 8.310 nan 0.000 0.486 100 G N 1.686 110.843 108.800 0.595 0.000 2.356 100 G HA2 0.352 4.290 3.960 -0.036 0.000 0.288 100 G HA3 0.352 4.290 3.960 -0.036 0.000 0.288 100 G C -0.805 174.400 174.900 0.508 0.000 1.302 100 G CA -0.058 45.398 45.100 0.594 0.000 0.887 100 G HN 1.748 nan 8.290 nan 0.000 0.521 101 c N -1.272 117.556 118.600 0.381 0.000 2.614 101 c HA 0.911 5.459 4.570 -0.036 0.000 0.320 101 c C -0.297 173.938 174.090 0.241 0.000 1.200 101 c CA -0.961 55.492 56.329 0.207 0.000 1.700 101 c CB 1.559 44.127 42.510 0.097 0.000 2.275 101 c HN 0.986 nan 8.230 nan 0.000 0.492 102 E N 1.127 121.391 120.200 0.108 0.000 2.145 102 E HA 0.573 4.901 4.350 -0.036 0.000 0.270 102 E C -0.825 175.808 176.600 0.056 0.000 0.906 102 E CA -0.442 56.035 56.400 0.129 0.000 0.761 102 E CB 1.808 31.583 29.700 0.126 0.000 1.116 102 E HN 0.896 nan 8.360 nan 0.000 0.408 103 V N 2.050 122.011 119.914 0.077 0.000 2.495 103 V HA 0.794 4.892 4.120 -0.036 0.000 0.298 103 V C 0.470 176.581 176.094 0.029 0.000 1.031 103 V CA -0.292 62.035 62.300 0.046 0.000 0.871 103 V CB 1.265 33.120 31.823 0.054 0.000 0.988 103 V HN 0.673 nan 8.190 nan 0.000 0.432 104 G N 3.427 112.228 108.800 0.002 0.000 2.712 104 G HA2 0.290 4.228 3.960 -0.036 0.000 0.258 104 G HA3 0.290 4.228 3.960 -0.036 0.000 0.258 104 G C 1.006 175.903 174.900 -0.005 0.000 1.241 104 G CA 0.117 45.207 45.100 -0.017 0.000 0.923 104 G HN 1.652 nan 8.290 nan 0.000 0.548 105 S N -0.855 114.832 115.700 -0.021 0.000 2.522 105 S HA -0.095 4.354 4.470 -0.036 0.000 0.227 105 S C 1.495 176.099 174.600 0.006 0.000 0.986 105 S CA 1.291 59.491 58.200 0.001 0.000 0.929 105 S CB -0.027 63.163 63.200 -0.017 0.000 0.769 105 S HN 0.701 nan 8.310 nan 0.000 0.529 106 D N 0.986 121.384 120.400 -0.003 0.000 2.323 106 D HA 0.169 4.788 4.640 -0.036 0.000 0.209 106 D C 1.516 177.813 176.300 -0.006 0.000 0.973 106 D CA 0.876 54.872 54.000 -0.006 0.000 0.874 106 D CB -0.848 39.945 40.800 -0.012 0.000 0.930 106 D HN 0.603 nan 8.370 nan 0.000 0.521 107 G N 0.160 108.961 108.800 0.001 0.000 2.176 107 G HA2 -0.268 3.671 3.960 -0.036 0.000 0.232 107 G HA3 -0.268 3.671 3.960 -0.036 0.000 0.232 107 G C 0.279 175.175 174.900 -0.007 0.000 0.986 107 G CA -0.110 44.990 45.100 -0.000 0.000 0.643 107 G HN 0.439 nan 8.290 nan 0.000 0.522 108 R N -0.744 119.750 120.500 -0.010 0.000 2.577 108 R HA 0.629 4.947 4.340 -0.036 0.000 0.269 108 R C 0.119 176.410 176.300 -0.014 0.000 1.084 108 R CA -0.774 55.317 56.100 -0.015 0.000 1.163 108 R CB 0.730 31.019 30.300 -0.019 0.000 1.100 108 R HN 0.186 nan 8.270 nan 0.000 0.547 109 L N 2.501 123.711 121.223 -0.022 0.000 2.281 109 L HA 0.128 4.446 4.340 -0.036 0.000 0.285 109 L C 0.330 177.177 176.870 -0.038 0.000 1.074 109 L CA 0.530 55.353 54.840 -0.028 0.000 0.817 109 L CB 0.778 42.815 42.059 -0.036 0.000 1.168 109 L HN 0.653 nan 8.230 nan 0.000 0.434 110 L N 3.504 124.702 121.223 -0.042 0.000 2.130 110 L HA 0.160 4.478 4.340 -0.036 0.000 0.200 110 L C 0.594 177.413 176.870 -0.085 0.000 1.075 110 L CA 0.541 55.351 54.840 -0.050 0.000 0.768 110 L CB -0.305 41.733 42.059 -0.034 0.000 0.933 110 L HN 0.715 nan 8.230 nan 0.000 0.451 111 R N -1.282 119.133 120.500 -0.142 0.000 2.710 111 R HA 0.755 5.074 4.340 -0.036 0.000 0.270 111 R C -0.628 175.457 176.300 -0.357 0.000 1.021 111 R CA -0.487 55.472 56.100 -0.236 0.000 0.889 111 R CB 0.203 30.339 30.300 -0.274 0.000 1.243 111 R HN 0.067 nan 8.270 nan 0.000 0.464 112 G N 0.244 108.851 108.800 -0.322 0.000 2.420 112 G HA2 0.685 4.623 3.960 -0.036 0.000 0.331 112 G HA3 0.685 4.623 3.960 -0.036 0.000 0.331 112 G C -1.493 173.247 174.900 -0.266 0.000 1.168 112 G CA -0.906 44.047 45.100 -0.246 0.000 0.936 112 G HN 0.588 nan 8.290 nan 0.000 0.479 113 Y N -0.176 120.222 120.300 0.163 0.000 2.364 113 Y HA 0.609 5.137 4.550 -0.037 0.000 0.340 113 Y C 0.236 176.284 175.900 0.247 0.000 0.975 113 Y CA -0.957 57.251 58.100 0.181 0.000 1.089 113 Y CB 2.706 41.262 38.460 0.160 0.000 1.192 113 Y HN 0.475 nan 8.280 nan 0.000 0.454 114 Q N 2.802 122.861 119.800 0.431 0.000 2.878 114 Q HA 0.351 4.669 4.340 -0.036 0.000 0.232 114 Q C -1.861 174.449 176.000 0.517 0.000 0.893 114 Q CA -0.403 55.690 55.803 0.484 0.000 0.742 114 Q CB 1.049 30.118 28.738 0.551 0.000 1.354 114 Q HN 0.747 nan 8.270 nan 0.000 0.466 115 Q N 2.293 122.335 119.800 0.404 0.000 2.333 115 Q HA 0.440 4.758 4.340 -0.036 0.000 0.265 115 Q C -1.331 174.881 176.000 0.353 0.000 0.989 115 Q CA -0.606 55.416 55.803 0.366 0.000 0.842 115 Q CB 1.713 30.578 28.738 0.213 0.000 1.262 115 Q HN 0.504 nan 8.270 nan 0.000 0.451 116 Y N 0.807 121.287 120.300 0.301 0.000 2.387 116 Y HA 0.706 5.237 4.550 -0.032 0.000 0.330 116 Y C -0.078 176.001 175.900 0.298 0.000 1.133 116 Y CA -0.649 57.645 58.100 0.323 0.000 1.152 116 Y CB 1.898 40.614 38.460 0.427 0.000 1.215 116 Y HN 0.640 nan 8.280 nan 0.000 0.466 117 A N 2.728 125.759 122.820 0.352 0.000 2.486 117 A HA 0.611 4.909 4.320 -0.036 0.000 0.300 117 A C -2.432 175.339 177.584 0.312 0.000 1.048 117 A CA -0.617 51.604 52.037 0.307 0.000 0.696 117 A CB 0.978 20.080 19.000 0.171 0.000 1.278 117 A HN 0.580 nan 8.150 nan 0.000 0.405 118 Y N 1.667 122.048 120.300 0.135 0.000 2.328 118 Y HA 0.444 4.975 4.550 -0.033 0.000 0.336 118 Y C -0.142 175.771 175.900 0.022 0.000 0.960 118 Y CA -0.940 57.181 58.100 0.036 0.000 1.134 118 Y CB 1.019 39.459 38.460 -0.033 0.000 1.166 118 Y HN 0.887 nan 8.280 nan 0.000 0.464 119 D N 4.500 124.685 120.400 -0.359 0.000 2.708 119 D HA -0.176 4.442 4.640 -0.036 0.000 0.236 119 D C 1.092 177.310 176.300 -0.138 0.000 1.146 119 D CA 1.882 55.682 54.000 -0.334 0.000 0.662 119 D CB -1.144 39.349 40.800 -0.512 0.000 1.059 119 D HN 1.228 nan 8.370 nan 0.000 0.428 120 G N -1.621 107.150 108.800 -0.048 0.000 2.153 120 G HA2 -0.322 3.616 3.960 -0.036 0.000 0.252 120 G HA3 -0.322 3.616 3.960 -0.036 0.000 0.252 120 G C 0.359 175.278 174.900 0.031 0.000 0.994 120 G CA 0.358 45.455 45.100 -0.005 0.000 0.698 120 G HN 0.636 nan 8.290 nan 0.000 0.521 121 C N 0.628 119.970 119.300 0.070 0.000 2.626 121 C HA 0.524 4.962 4.460 -0.036 0.000 0.310 121 C C 0.105 175.209 174.990 0.190 0.000 1.191 121 C CA -1.357 57.728 59.018 0.112 0.000 1.517 121 C CB 1.577 29.378 27.740 0.103 0.000 2.102 121 C HN 0.483 nan 8.230 nan 0.000 0.479 122 D N 1.118 121.625 120.400 0.178 0.000 2.533 122 D HA -0.012 4.606 4.640 -0.036 0.000 0.236 122 D C -0.050 176.434 176.300 0.306 0.000 1.137 122 D CA 0.752 54.884 54.000 0.220 0.000 0.867 122 D CB 0.749 41.647 40.800 0.162 0.000 1.170 122 D HN 0.719 nan 8.370 nan 0.000 0.474 123 Y N 2.928 123.354 120.300 0.209 0.000 2.583 123 Y HA 0.359 4.887 4.550 -0.038 0.000 0.270 123 Y C 0.242 176.208 175.900 0.109 0.000 1.113 123 Y CA 0.160 58.376 58.100 0.194 0.000 1.307 123 Y CB 0.617 39.230 38.460 0.255 0.000 1.369 123 Y HN 0.422 nan 8.280 nan 0.000 0.506 124 I N 0.435 121.079 120.570 0.123 0.000 2.913 124 I HA 0.666 4.814 4.170 -0.036 0.000 0.302 124 I C -1.773 174.520 176.117 0.292 0.000 1.246 124 I CA -0.982 60.317 61.300 -0.001 0.000 1.010 124 I CB 2.122 39.905 38.000 -0.362 0.000 1.259 124 I HN 0.180 nan 8.210 nan 0.000 0.434 125 A N 5.312 128.346 122.820 0.357 0.000 2.572 125 A HA 0.682 4.980 4.320 -0.036 0.000 0.295 125 A C -1.934 175.974 177.584 0.541 0.000 1.072 125 A CA -0.543 51.774 52.037 0.467 0.000 0.691 125 A CB 1.618 20.812 19.000 0.323 0.000 1.291 125 A HN 0.635 nan 8.150 nan 0.000 0.404 126 L N 1.883 123.385 121.223 0.465 0.000 2.360 126 L HA 0.310 4.628 4.340 -0.036 0.000 0.276 126 L C 0.139 177.017 176.870 0.013 0.000 1.121 126 L CA -0.131 54.739 54.840 0.051 0.000 0.845 126 L CB 0.101 42.107 42.059 -0.088 0.000 1.143 126 L HN 0.709 nan 8.230 nan 0.000 0.452 127 N N 3.307 121.956 118.700 -0.084 0.000 2.326 127 N HA 0.059 4.777 4.740 -0.036 0.000 0.239 127 N C 1.119 176.592 175.510 -0.062 0.000 1.301 127 N CA 0.592 53.615 53.050 -0.045 0.000 0.909 127 N CB 0.382 38.833 38.487 -0.060 0.000 1.156 127 N HN 0.718 nan 8.380 nan 0.000 0.462 128 E N 0.299 120.475 120.200 -0.040 0.000 2.153 128 E HA -0.209 4.119 4.350 -0.036 0.000 0.194 128 E C 1.041 177.601 176.600 -0.067 0.000 0.988 128 E CA 1.782 58.152 56.400 -0.050 0.000 0.811 128 E CB -1.005 28.674 29.700 -0.034 0.000 0.746 128 E HN 0.794 nan 8.360 nan 0.000 0.466 129 D N 0.002 120.360 120.400 -0.069 0.000 2.384 129 D HA -0.082 4.537 4.640 -0.036 0.000 0.222 129 D C 1.072 177.311 176.300 -0.101 0.000 0.976 129 D CA 0.762 54.716 54.000 -0.076 0.000 0.915 129 D CB -0.636 40.122 40.800 -0.070 0.000 0.896 129 D HN 0.525 nan 8.370 nan 0.000 0.523 130 L N -3.103 118.042 121.223 -0.130 0.000 4.179 130 L HA -0.339 3.979 4.340 -0.036 0.000 0.418 130 L C 1.557 178.304 176.870 -0.205 0.000 1.168 130 L CA 1.164 55.911 54.840 -0.154 0.000 0.972 130 L CB -2.462 39.540 42.059 -0.095 0.000 2.005 130 L HN 0.522 nan 8.230 nan 0.000 0.935 131 K N -1.088 119.168 120.400 -0.241 0.000 2.544 131 K HA 0.396 4.694 4.320 -0.036 0.000 0.213 131 K C 0.699 177.111 176.600 -0.312 0.000 1.392 131 K CA 1.070 57.224 56.287 -0.222 0.000 0.980 131 K CB 0.673 33.101 32.500 -0.119 0.000 1.177 131 K HN 0.465 nan 8.250 nan 0.000 0.570 132 T N -3.191 111.135 114.554 -0.380 0.000 2.864 132 T HA 0.736 5.065 4.350 -0.036 0.000 0.289 132 T C -1.244 173.167 174.700 -0.481 0.000 1.082 132 T CA -0.856 61.029 62.100 -0.359 0.000 1.009 132 T CB 1.398 70.202 68.868 -0.108 0.000 1.234 132 T HN 0.389 nan 8.240 nan 0.000 0.526 133 W N -0.014 121.320 121.300 0.057 0.000 2.689 133 W HA 0.597 5.236 4.660 -0.034 0.000 0.340 133 W C -0.381 176.148 176.519 0.017 0.000 1.060 133 W CA -0.752 56.627 57.345 0.058 0.000 1.218 133 W CB 2.082 31.577 29.460 0.058 0.000 1.410 133 W HN 0.567 nan 8.180 nan 0.000 0.528 134 T N 2.547 117.267 114.554 0.277 0.000 2.770 134 T HA 0.628 4.956 4.350 -0.036 0.000 0.283 134 T C -0.356 174.396 174.700 0.087 0.000 0.988 134 T CA -0.412 61.774 62.100 0.144 0.000 0.957 134 T CB 0.716 69.650 68.868 0.111 0.000 0.930 134 T HN 0.474 nan 8.240 nan 0.000 0.443 135 A N 2.157 124.974 122.820 -0.004 0.000 2.304 135 A HA 0.748 5.047 4.320 -0.036 0.000 0.323 135 A C 1.092 178.623 177.584 -0.088 0.000 1.195 135 A CA -0.730 51.228 52.037 -0.132 0.000 0.826 135 A CB 0.719 19.582 19.000 -0.227 0.000 1.184 135 A HN 0.931 nan 8.150 nan 0.000 0.496 136 A N 2.054 124.823 122.820 -0.085 0.000 2.251 136 A HA 0.448 4.746 4.320 -0.036 0.000 0.209 136 A C 0.311 177.898 177.584 0.005 0.000 1.187 136 A CA 1.119 53.156 52.037 -0.001 0.000 0.823 136 A CB -0.418 18.623 19.000 0.069 0.000 0.846 136 A HN 0.988 nan 8.150 nan 0.000 0.486 137 D N -5.886 114.481 120.400 -0.056 0.000 2.769 137 D HA 0.291 4.909 4.640 -0.036 0.000 0.309 137 D C 0.768 176.995 176.300 -0.122 0.000 1.315 137 D CA 0.099 54.079 54.000 -0.034 0.000 0.780 137 D CB 0.029 40.873 40.800 0.074 0.000 1.312 137 D HN 0.212 nan 8.370 nan 0.000 0.437 138 M N 0.146 119.681 119.600 -0.109 0.000 2.144 138 M HA 0.201 4.659 4.480 -0.036 0.000 0.260 138 M C 2.163 178.287 176.300 -0.294 0.000 1.067 138 M CA 3.448 58.645 55.300 -0.172 0.000 1.095 138 M CB -1.960 30.562 32.600 -0.130 0.000 1.365 138 M HN 0.777 nan 8.290 nan 0.000 0.406 139 A N 0.349 122.970 122.820 -0.332 0.000 1.845 139 A HA 0.221 4.519 4.320 -0.036 0.000 0.215 139 A C 2.732 180.024 177.584 -0.486 0.000 1.195 139 A CA 2.631 54.370 52.037 -0.497 0.000 0.616 139 A CB -1.397 17.173 19.000 -0.718 0.000 0.832 139 A HN 1.459 nan 8.150 nan 0.000 0.443 140 A N -0.592 121.929 122.820 -0.497 0.000 2.070 140 A HA 0.167 4.465 4.320 -0.036 0.000 0.220 140 A C 2.378 179.590 177.584 -0.620 0.000 1.159 140 A CA 2.122 53.612 52.037 -0.912 0.000 0.656 140 A CB -1.233 17.055 19.000 -1.187 0.000 0.800 140 A HN 1.301 nan 8.150 nan 0.000 0.453 141 L N -0.321 120.637 121.223 -0.442 0.000 2.127 141 L HA -0.062 4.256 4.340 -0.036 0.000 0.211 141 L C 2.453 179.097 176.870 -0.376 0.000 1.089 141 L CA 2.395 57.031 54.840 -0.339 0.000 0.757 141 L CB -1.603 40.308 42.059 -0.246 0.000 0.899 141 L HN 0.610 nan 8.230 nan 0.000 0.434 142 I N -0.761 119.511 120.570 -0.496 0.000 2.315 142 I HA -0.221 3.927 4.170 -0.036 0.000 0.248 142 I C 2.592 178.443 176.117 -0.444 0.000 1.117 142 I CA 1.721 62.709 61.300 -0.520 0.000 1.404 142 I CB -1.092 36.377 38.000 -0.885 0.000 1.071 142 I HN 0.388 nan 8.210 nan 0.000 0.419 143 T N 0.789 115.034 114.554 -0.516 0.000 2.904 143 T HA -0.144 4.185 4.350 -0.036 0.000 0.267 143 T C 1.935 176.110 174.700 -0.875 0.000 1.059 143 T CA 1.080 62.767 62.100 -0.688 0.000 1.137 143 T CB -0.087 68.329 68.868 -0.753 0.000 0.879 143 T HN 0.282 nan 8.240 nan 0.000 0.467 144 K N 0.371 120.381 120.400 -0.650 0.000 1.978 144 K HA -0.191 4.107 4.320 -0.036 0.000 0.214 144 K C 2.370 178.824 176.600 -0.243 0.000 1.049 144 K CA 1.726 57.739 56.287 -0.457 0.000 0.939 144 K CB -0.457 31.890 32.500 -0.254 0.000 0.721 144 K HN 0.315 nan 8.250 nan 0.000 0.441 145 H N -0.899 118.056 119.070 -0.191 0.000 2.357 145 H HA -0.177 4.358 4.556 -0.036 0.000 0.296 145 H C 2.478 177.773 175.328 -0.055 0.000 1.108 145 H CA 2.463 58.452 56.048 -0.098 0.000 1.273 145 H CB -0.436 29.258 29.762 -0.114 0.000 1.367 145 H HN 0.580 nan 8.280 nan 0.000 0.498 146 K N -0.062 120.276 120.400 -0.103 0.000 1.985 146 K HA -0.159 4.139 4.320 -0.036 0.000 0.210 146 K C 2.006 178.707 176.600 0.169 0.000 1.047 146 K CA 1.634 57.927 56.287 0.010 0.000 0.932 146 K CB -1.245 31.248 32.500 -0.012 0.000 0.716 146 K HN 0.651 nan 8.250 nan 0.000 0.439 147 W N 2.015 123.209 121.300 -0.177 0.000 2.421 147 W HA -0.013 4.628 4.660 -0.032 0.000 0.270 147 W C 2.057 178.603 176.519 0.046 0.000 1.233 147 W CA 0.683 57.937 57.345 -0.152 0.000 1.226 147 W CB -0.227 28.929 29.460 -0.505 0.000 1.121 147 W HN 0.534 nan 8.180 nan 0.000 0.579 148 E N -0.530 119.818 120.200 0.247 0.000 2.046 148 E HA -0.161 4.167 4.350 -0.036 0.000 0.190 148 E C 2.360 179.047 176.600 0.145 0.000 0.982 148 E CA 1.797 58.329 56.400 0.220 0.000 0.800 148 E CB -0.775 29.016 29.700 0.152 0.000 0.756 148 E HN 0.489 nan 8.360 nan 0.000 0.449 149 Q N 0.406 120.270 119.800 0.106 0.000 2.444 149 Q HA 0.343 4.661 4.340 -0.036 0.000 0.206 149 Q C 1.575 177.617 176.000 0.071 0.000 0.948 149 Q CA 0.987 56.834 55.803 0.073 0.000 0.946 149 Q CB -0.032 28.734 28.738 0.046 0.000 1.027 149 Q HN 0.272 nan 8.270 nan 0.000 0.513 150 A N -0.988 121.888 122.820 0.094 0.000 2.508 150 A HA 0.548 4.846 4.320 -0.036 0.000 0.257 150 A C 1.575 179.196 177.584 0.061 0.000 1.226 150 A CA 0.509 52.584 52.037 0.064 0.000 0.947 150 A CB -0.407 18.624 19.000 0.052 0.000 1.079 150 A HN 1.532 nan 8.150 nan 0.000 0.531 151 G N 0.931 109.791 108.800 0.100 0.000 2.395 151 G HA2 -0.306 3.632 3.960 -0.036 0.000 0.292 151 G HA3 -0.306 3.632 3.960 -0.036 0.000 0.292 151 G C 0.566 175.525 174.900 0.098 0.000 0.953 151 G CA 0.943 46.109 45.100 0.109 0.000 1.207 151 G HN 0.644 nan 8.290 nan 0.000 0.503 152 E N 0.328 120.610 120.200 0.137 0.000 2.107 152 E HA 0.182 4.511 4.350 -0.036 0.000 0.191 152 E C 2.668 179.377 176.600 0.182 0.000 0.982 152 E CA 1.886 58.302 56.400 0.025 0.000 0.809 152 E CB -0.500 29.014 29.700 -0.310 0.000 0.756 152 E HN 0.903 nan 8.360 nan 0.000 0.459 153 A N 0.735 123.782 122.820 0.378 0.000 1.917 153 A HA -0.262 4.036 4.320 -0.036 0.000 0.219 153 A C 2.387 179.993 177.584 0.036 0.000 1.182 153 A CA 2.908 55.027 52.037 0.136 0.000 0.633 153 A CB -1.454 17.484 19.000 -0.103 0.000 0.819 153 A HN 0.485 nan 8.150 nan 0.000 0.448 154 E N -0.202 120.027 120.200 0.049 0.000 2.051 154 E HA -0.241 4.087 4.350 -0.036 0.000 0.192 154 E C 2.175 178.800 176.600 0.041 0.000 0.991 154 E CA 1.659 58.077 56.400 0.029 0.000 0.799 154 E CB -0.686 29.031 29.700 0.029 0.000 0.748 154 E HN 0.723 nan 8.360 nan 0.000 0.449 155 R N -0.723 119.802 120.500 0.042 0.000 2.105 155 R HA -0.093 4.225 4.340 -0.036 0.000 0.239 155 R C 2.428 178.776 176.300 0.081 0.000 1.135 155 R CA 1.638 57.763 56.100 0.041 0.000 0.967 155 R CB -0.394 29.906 30.300 -0.000 0.000 0.861 155 R HN 0.414 nan 8.270 nan 0.000 0.442 156 L N 0.668 121.944 121.223 0.088 0.000 2.027 156 L HA -0.150 4.169 4.340 -0.036 0.000 0.206 156 L C 2.567 179.540 176.870 0.172 0.000 1.074 156 L CA 1.793 56.727 54.840 0.157 0.000 0.745 156 L CB -0.958 41.202 42.059 0.169 0.000 0.898 156 L HN -0.037 nan 8.230 nan 0.000 0.433 157 R N -0.464 120.086 120.500 0.083 0.000 2.103 157 R HA -0.164 4.154 4.340 -0.036 0.000 0.242 157 R C 2.384 178.720 176.300 0.060 0.000 1.142 157 R CA 1.458 57.585 56.100 0.045 0.000 0.960 157 R CB -1.413 28.887 30.300 0.001 0.000 0.858 157 R HN 0.721 nan 8.270 nan 0.000 0.439 158 A N -0.687 122.179 122.820 0.076 0.000 1.883 158 A HA -0.192 4.106 4.320 -0.036 0.000 0.217 158 A C 2.125 179.774 177.584 0.110 0.000 1.186 158 A CA 1.882 53.965 52.037 0.077 0.000 0.624 158 A CB -1.001 18.045 19.000 0.078 0.000 0.822 158 A HN 0.775 nan 8.150 nan 0.000 0.444 159 Y N 0.685 121.022 120.300 0.062 0.000 2.114 159 Y HA -0.182 4.346 4.550 -0.036 0.000 0.284 159 Y C 1.933 177.903 175.900 0.117 0.000 1.143 159 Y CA 1.911 60.067 58.100 0.093 0.000 1.135 159 Y CB -0.510 38.008 38.460 0.096 0.000 0.980 159 Y HN 0.212 nan 8.280 nan 0.000 0.499 160 L N 0.108 121.273 121.223 -0.097 0.000 2.012 160 L HA -0.237 4.081 4.340 -0.036 0.000 0.210 160 L C 2.387 179.180 176.870 -0.128 0.000 1.073 160 L CA 2.131 56.880 54.840 -0.152 0.000 0.748 160 L CB -0.619 41.455 42.059 0.025 0.000 0.891 160 L HN 0.230 nan 8.230 nan 0.000 0.431 161 E N -0.617 119.547 120.200 -0.060 0.000 2.285 161 E HA -0.049 4.279 4.350 -0.036 0.000 0.194 161 E C 1.782 178.353 176.600 -0.049 0.000 0.997 161 E CA 0.652 57.025 56.400 -0.045 0.000 0.845 161 E CB 0.094 29.780 29.700 -0.024 0.000 0.782 161 E HN 0.534 nan 8.360 nan 0.000 0.491 162 G N -0.262 108.507 108.800 -0.052 0.000 2.529 162 G HA2 -0.083 3.855 3.960 -0.036 0.000 0.220 162 G HA3 -0.083 3.855 3.960 -0.036 0.000 0.220 162 G C 1.369 176.249 174.900 -0.033 0.000 1.976 162 G CA 0.462 45.544 45.100 -0.030 0.000 0.789 162 G HN 0.067 nan 8.290 nan 0.000 0.695 163 T N 0.555 115.126 114.554 0.027 0.000 2.653 163 T HA -0.279 4.050 4.350 -0.036 0.000 0.268 163 T C 2.290 177.059 174.700 0.114 0.000 1.035 163 T CA 1.662 63.867 62.100 0.175 0.000 1.154 163 T CB -0.733 68.356 68.868 0.369 0.000 0.862 163 T HN 0.359 nan 8.240 nan 0.000 0.441 164 c N 0.940 119.365 118.600 -0.291 0.000 2.442 164 c HA -0.072 4.477 4.570 -0.036 0.000 0.279 164 c C 2.803 176.910 174.090 0.027 0.000 1.237 164 c CA 0.797 57.008 56.329 -0.197 0.000 1.722 164 c CB -1.257 40.991 42.510 -0.437 0.000 2.056 164 c HN 0.413 nan 8.230 nan 0.000 0.469 165 V N 0.571 120.465 119.914 -0.034 0.000 2.252 165 V HA -0.252 3.846 4.120 -0.036 0.000 0.249 165 V C 2.390 178.467 176.094 -0.029 0.000 1.056 165 V CA 2.618 64.911 62.300 -0.011 0.000 1.022 165 V CB -0.907 30.896 31.823 -0.034 0.000 0.641 165 V HN 0.601 nan 8.190 nan 0.000 0.445 166 E N -1.233 118.925 120.200 -0.070 0.000 2.038 166 E HA -0.257 4.072 4.350 -0.036 0.000 0.195 166 E C 1.997 178.434 176.600 -0.272 0.000 1.000 166 E CA 2.117 58.403 56.400 -0.190 0.000 0.803 166 E CB -0.236 29.306 29.700 -0.263 0.000 0.750 166 E HN 0.713 nan 8.360 nan 0.000 0.448 167 W N 0.287 121.488 121.300 -0.166 0.000 2.381 167 W HA -0.110 4.528 4.660 -0.037 0.000 0.301 167 W C 2.134 178.355 176.519 -0.496 0.000 1.205 167 W CA 0.229 57.339 57.345 -0.392 0.000 1.285 167 W CB -0.441 28.835 29.460 -0.306 0.000 1.133 167 W HN 0.161 nan 8.180 nan 0.000 0.521 168 L N 1.201 122.466 121.223 0.069 0.000 2.089 168 L HA -0.220 4.098 4.340 -0.036 0.000 0.213 168 L C 2.389 179.250 176.870 -0.016 0.000 1.079 168 L CA 1.960 56.867 54.840 0.111 0.000 0.758 168 L CB -0.789 41.354 42.059 0.140 0.000 0.891 168 L HN -0.012 nan 8.230 nan 0.000 0.433 169 R N -0.674 119.778 120.500 -0.079 0.000 2.073 169 R HA -0.180 4.138 4.340 -0.036 0.000 0.229 169 R C 2.546 178.759 176.300 -0.144 0.000 1.120 169 R CA 1.478 57.511 56.100 -0.112 0.000 0.967 169 R CB -0.204 30.026 30.300 -0.118 0.000 0.862 169 R HN 0.449 nan 8.270 nan 0.000 0.436 170 R N -0.427 119.944 120.500 -0.214 0.000 2.083 170 R HA -0.193 4.126 4.340 -0.036 0.000 0.237 170 R C 1.906 178.183 176.300 -0.038 0.000 1.137 170 R CA 1.912 57.898 56.100 -0.191 0.000 0.951 170 R CB -0.540 29.569 30.300 -0.318 0.000 0.851 170 R HN 0.206 nan 8.270 nan 0.000 0.434 171 Y N 0.779 121.133 120.300 0.091 0.000 2.181 171 Y HA -0.141 4.387 4.550 -0.037 0.000 0.288 171 Y C 2.150 177.904 175.900 -0.244 0.000 1.146 171 Y CA 0.930 59.049 58.100 0.032 0.000 1.164 171 Y CB -0.643 37.821 38.460 0.007 0.000 0.982 171 Y HN 0.066 nan 8.280 nan 0.000 0.515 172 L N -0.060 121.094 121.223 -0.115 0.000 2.141 172 L HA -0.210 4.108 4.340 -0.036 0.000 0.209 172 L C 2.639 179.341 176.870 -0.280 0.000 1.094 172 L CA 1.768 56.434 54.840 -0.290 0.000 0.763 172 L CB -0.672 41.210 42.059 -0.296 0.000 0.908 172 L HN 0.265 nan 8.230 nan 0.000 0.437 173 K N -0.686 119.611 120.400 -0.173 0.000 2.288 173 K HA -0.102 4.196 4.320 -0.036 0.000 0.201 173 K C 1.677 178.200 176.600 -0.129 0.000 1.048 173 K CA 1.427 57.634 56.287 -0.135 0.000 0.956 173 K CB -0.645 31.801 32.500 -0.090 0.000 0.746 173 K HN 0.334 nan 8.250 nan 0.000 0.461 174 N N -0.107 118.518 118.700 -0.125 0.000 2.290 174 N HA 0.007 4.725 4.740 -0.036 0.000 0.179 174 N C 1.704 177.040 175.510 -0.290 0.000 1.016 174 N CA 1.363 54.381 53.050 -0.053 0.000 0.871 174 N CB 0.229 38.846 38.487 0.217 0.000 0.987 174 N HN 0.468 nan 8.380 nan 0.000 0.431 175 G N -0.254 108.013 108.800 -0.888 0.000 3.651 175 G HA2 0.006 3.944 3.960 -0.036 0.000 0.279 175 G HA3 0.006 3.944 3.960 -0.036 0.000 0.279 175 G C 0.947 175.325 174.900 -0.870 0.000 1.024 175 G CA -0.386 43.759 45.100 -1.591 0.000 0.813 175 G HN 0.207 nan 8.290 nan 0.000 0.518 176 N N 1.210 119.612 118.700 -0.497 0.000 2.084 176 N HA -0.147 4.571 4.740 -0.036 0.000 0.190 176 N C 2.511 177.912 175.510 -0.182 0.000 1.030 176 N CA 1.321 54.187 53.050 -0.308 0.000 0.849 176 N CB 0.046 38.400 38.487 -0.222 0.000 1.012 176 N HN 0.231 nan 8.380 nan 0.000 0.423 177 A N 0.366 123.102 122.820 -0.139 0.000 1.908 177 A HA -0.143 4.155 4.320 -0.036 0.000 0.218 177 A C 2.342 179.906 177.584 -0.032 0.000 1.181 177 A CA 2.146 54.147 52.037 -0.060 0.000 0.627 177 A CB -1.095 17.884 19.000 -0.036 0.000 0.818 177 A HN 0.440 nan 8.150 nan 0.000 0.445 178 T N 0.411 114.927 114.554 -0.063 0.000 2.668 178 T HA -0.085 4.243 4.350 -0.036 0.000 0.262 178 T C 1.848 176.575 174.700 0.045 0.000 1.045 178 T CA 1.553 63.665 62.100 0.020 0.000 1.152 178 T CB -0.461 68.483 68.868 0.126 0.000 0.864 178 T HN 0.355 nan 8.240 nan 0.000 0.419 179 L N 0.437 121.653 121.223 -0.012 0.000 2.042 179 L HA -0.089 4.229 4.340 -0.036 0.000 0.210 179 L C 2.339 179.297 176.870 0.147 0.000 1.076 179 L CA 0.761 55.654 54.840 0.088 0.000 0.749 179 L CB -0.607 41.452 42.059 0.001 0.000 0.893 179 L HN 0.172 nan 8.230 nan 0.000 0.432 180 L N 0.147 121.418 121.223 0.080 0.000 2.353 180 L HA -0.111 4.207 4.340 -0.036 0.000 0.220 180 L C 1.628 178.583 176.870 0.142 0.000 1.133 180 L CA 0.929 55.830 54.840 0.102 0.000 0.798 180 L CB -0.940 41.151 42.059 0.055 0.000 0.922 180 L HN 0.286 nan 8.230 nan 0.000 0.445 181 R N -0.707 119.884 120.500 0.152 0.000 2.678 181 R HA 0.040 4.359 4.340 -0.036 0.000 0.264 181 R C -0.515 175.954 176.300 0.282 0.000 0.995 181 R CA 0.698 56.898 56.100 0.166 0.000 1.098 181 R CB 0.026 30.389 30.300 0.105 0.000 0.949 181 R HN 0.049 nan 8.270 nan 0.000 0.422 182 T N 2.533 117.236 114.554 0.247 0.000 3.109 182 T HA 0.191 4.519 4.350 -0.036 0.000 0.311 182 T C -1.738 173.125 174.700 0.271 0.000 1.011 182 T CA -0.766 61.513 62.100 0.298 0.000 1.026 182 T CB 1.187 70.181 68.868 0.210 0.000 1.047 182 T HN 0.621 nan 8.240 nan 0.000 0.448 183 D N 2.659 123.266 120.400 0.344 0.000 2.414 183 D HA 0.348 4.966 4.640 -0.036 0.000 0.232 183 D C -0.075 176.356 176.300 0.219 0.000 1.070 183 D CA -0.258 53.895 54.000 0.255 0.000 0.839 183 D CB 1.733 42.686 40.800 0.254 0.000 1.079 183 D HN 0.360 nan 8.370 nan 0.000 0.521 184 S N 3.231 119.024 115.700 0.156 0.000 2.562 184 S HA 0.215 4.663 4.470 -0.036 0.000 0.281 184 S C -1.982 172.637 174.600 0.031 0.000 1.333 184 S CA -0.841 57.413 58.200 0.091 0.000 1.052 184 S CB 0.659 63.913 63.200 0.089 0.000 0.884 184 S HN 0.383 nan 8.310 nan 0.000 0.506 185 P HA 0.258 nan 4.420 nan 0.000 0.274 185 P C -0.973 176.361 177.300 0.057 0.000 1.231 185 P CA -0.479 62.626 63.100 0.009 0.000 0.790 185 P CB 0.580 32.158 31.700 -0.204 0.000 0.951 186 K N 0.891 121.366 120.400 0.125 0.000 2.292 186 K HA 0.699 4.997 4.320 -0.036 0.000 0.257 186 K C -0.593 176.112 176.600 0.176 0.000 0.940 186 K CA -0.716 55.642 56.287 0.118 0.000 0.811 186 K CB 2.665 35.233 32.500 0.113 0.000 1.120 186 K HN 0.545 nan 8.250 nan 0.000 0.428 187 A N 3.326 126.238 122.820 0.154 0.000 2.355 187 A HA 0.625 4.923 4.320 -0.036 0.000 0.317 187 A C -0.952 176.789 177.584 0.262 0.000 1.094 187 A CA -0.723 51.430 52.037 0.193 0.000 0.764 187 A CB 0.916 19.960 19.000 0.073 0.000 1.230 187 A HN 0.904 nan 8.150 nan 0.000 0.448 188 H N -0.287 118.903 119.070 0.199 0.000 2.928 188 H HA 0.758 5.292 4.556 -0.036 0.000 0.371 188 H C -1.894 173.637 175.328 0.339 0.000 1.186 188 H CA -1.161 55.005 56.048 0.196 0.000 1.134 188 H CB 0.996 30.830 29.762 0.121 0.000 1.824 188 H HN 0.364 nan 8.280 nan 0.000 0.554 189 V N 2.228 122.340 119.914 0.331 0.000 2.435 189 V HA 0.382 4.480 4.120 -0.036 0.000 0.290 189 V C 0.532 176.955 176.094 0.548 0.000 1.030 189 V CA -0.352 62.206 62.300 0.430 0.000 0.881 189 V CB 1.458 33.605 31.823 0.539 0.000 0.983 189 V HN 1.059 nan 8.190 nan 0.000 0.445 190 T N 0.563 115.382 114.554 0.441 0.000 2.950 190 T HA 0.568 4.896 4.350 -0.036 0.000 0.288 190 T C -0.741 173.840 174.700 -0.199 0.000 1.035 190 T CA -0.655 61.602 62.100 0.263 0.000 1.028 190 T CB 1.967 71.018 68.868 0.306 0.000 1.109 190 T HN 0.713 nan 8.240 nan 0.000 0.514 191 H N 0.585 119.137 119.070 -0.863 0.000 2.600 191 H HA 0.409 4.943 4.556 -0.036 0.000 0.357 191 H C -1.252 173.425 175.328 -1.085 0.000 1.106 191 H CA -0.515 54.871 56.048 -1.104 0.000 1.193 191 H CB 1.390 30.055 29.762 -1.828 0.000 1.594 191 H HN 0.781 nan 8.280 nan 0.000 0.526 192 H N 2.093 120.909 119.070 -0.423 0.000 2.865 192 H HA 0.128 4.662 4.556 -0.036 0.000 0.362 192 H C 0.102 175.269 175.328 -0.268 0.000 1.114 192 H CA -0.587 55.330 56.048 -0.218 0.000 1.208 192 H CB 1.976 31.628 29.762 -0.184 0.000 1.727 192 H HN 0.685 nan 8.280 nan 0.000 0.534 193 S N 3.212 118.905 115.700 -0.013 0.000 2.580 193 S HA 0.389 4.837 4.470 -0.036 0.000 0.266 193 S C 0.284 174.838 174.600 -0.076 0.000 1.354 193 S CA -0.374 57.798 58.200 -0.047 0.000 1.008 193 S CB 1.210 64.410 63.200 -0.001 0.000 0.898 193 S HN 0.631 nan 8.310 nan 0.000 0.555 194 R N 0.181 120.632 120.500 -0.081 0.000 2.629 194 R HA 0.366 4.684 4.340 -0.036 0.000 0.266 194 R C -3.222 173.042 176.300 -0.060 0.000 1.051 194 R CA -2.018 54.034 56.100 -0.080 0.000 0.895 194 R CB 1.535 31.767 30.300 -0.113 0.000 1.246 194 R HN 0.441 nan 8.270 nan 0.000 0.459 195 P HA -0.176 nan 4.420 nan 0.000 0.257 195 P C 0.067 177.344 177.300 -0.040 0.000 1.153 195 P CA 1.013 64.090 63.100 -0.038 0.000 0.762 195 P CB 0.232 31.911 31.700 -0.034 0.000 0.743 196 E N 2.552 122.734 120.200 -0.031 0.000 3.148 196 E HA -0.296 4.032 4.350 -0.036 0.000 0.342 196 E C -0.243 176.337 176.600 -0.034 0.000 1.461 196 E CA 1.349 57.732 56.400 -0.028 0.000 1.588 196 E CB -1.798 27.887 29.700 -0.025 0.000 1.798 196 E HN 0.463 nan 8.360 nan 0.000 0.512 197 D N 2.156 122.534 120.400 -0.037 0.000 2.434 197 D HA 0.304 4.922 4.640 -0.036 0.000 0.232 197 D C -0.203 176.060 176.300 -0.061 0.000 1.166 197 D CA 0.205 54.182 54.000 -0.039 0.000 0.830 197 D CB 0.006 40.787 40.800 -0.031 0.000 0.960 197 D HN 0.254 nan 8.370 nan 0.000 0.497 198 K N -0.215 120.137 120.400 -0.080 0.000 2.267 198 K HA 0.619 4.917 4.320 -0.036 0.000 0.246 198 K C -0.675 175.825 176.600 -0.166 0.000 0.954 198 K CA -1.038 55.176 56.287 -0.123 0.000 0.824 198 K CB 2.834 35.262 32.500 -0.119 0.000 1.167 198 K HN 0.021 nan 8.250 nan 0.000 0.431 199 V N -1.870 117.891 119.914 -0.254 0.000 2.962 199 V HA 0.623 4.722 4.120 -0.036 0.000 0.313 199 V C -0.775 175.051 176.094 -0.448 0.000 1.099 199 V CA -0.727 61.340 62.300 -0.389 0.000 0.971 199 V CB 2.031 33.499 31.823 -0.592 0.000 1.028 199 V HN 0.668 nan 8.190 nan 0.000 0.430 200 T N 4.681 118.963 114.554 -0.453 0.000 2.749 200 T HA 0.664 4.993 4.350 -0.036 0.000 0.287 200 T C -0.328 174.099 174.700 -0.456 0.000 0.970 200 T CA -0.161 61.711 62.100 -0.381 0.000 0.980 200 T CB 0.755 69.488 68.868 -0.224 0.000 0.924 200 T HN 0.619 nan 8.240 nan 0.000 0.456 201 L N 3.653 124.583 121.223 -0.489 0.000 2.295 201 L HA 0.628 4.946 4.340 -0.036 0.000 0.285 201 L C 0.350 177.145 176.870 -0.125 0.000 1.035 201 L CA -0.826 53.787 54.840 -0.378 0.000 0.806 201 L CB 1.445 43.169 42.059 -0.559 0.000 1.214 201 L HN 0.433 nan 8.230 nan 0.000 0.426 202 R N 2.642 123.202 120.500 0.101 0.000 2.439 202 R HA 0.434 4.752 4.340 -0.036 0.000 0.310 202 R C -1.414 175.038 176.300 0.254 0.000 0.955 202 R CA -0.428 55.727 56.100 0.091 0.000 0.853 202 R CB 1.615 31.776 30.300 -0.231 0.000 1.171 202 R HN 0.697 nan 8.270 nan 0.000 0.449 203 c N 6.603 125.403 118.600 0.333 0.000 2.255 203 c HA 0.560 5.108 4.570 -0.036 0.000 0.326 203 c C -1.026 173.110 174.090 0.078 0.000 1.258 203 c CA -0.573 55.863 56.329 0.178 0.000 1.676 203 c CB -0.640 41.791 42.510 -0.132 0.000 2.314 203 c HN 0.882 nan 8.230 nan 0.000 0.509 204 W N 4.213 125.509 121.300 -0.006 0.000 2.551 204 W HA 0.632 5.271 4.660 -0.036 0.000 0.330 204 W C -0.031 176.540 176.519 0.087 0.000 1.063 204 W CA -0.393 56.984 57.345 0.053 0.000 1.222 204 W CB 1.431 30.779 29.460 -0.186 0.000 1.349 204 W HN 0.880 nan 8.180 nan 0.000 0.536 205 A N 4.156 127.237 122.820 0.435 0.000 2.343 205 A HA 0.907 5.206 4.320 -0.036 0.000 0.308 205 A C -1.445 176.487 177.584 0.580 0.000 1.092 205 A CA -0.610 51.637 52.037 0.350 0.000 0.751 205 A CB 0.701 19.747 19.000 0.077 0.000 1.203 205 A HN 0.686 nan 8.150 nan 0.000 0.452 206 L N 1.187 122.711 121.223 0.502 0.000 2.371 206 L HA 0.742 5.060 4.340 -0.036 0.000 0.262 206 L C 1.053 178.127 176.870 0.341 0.000 1.006 206 L CA -0.252 54.842 54.840 0.423 0.000 0.818 206 L CB 2.227 44.468 42.059 0.302 0.000 1.354 206 L HN 1.320 nan 8.230 nan 0.000 0.415 207 G N 1.563 110.469 108.800 0.177 0.000 2.160 207 G HA2 -0.280 3.658 3.960 -0.036 0.000 0.244 207 G HA3 -0.280 3.658 3.960 -0.036 0.000 0.244 207 G C -0.361 174.637 174.900 0.162 0.000 1.022 207 G CA 0.439 45.605 45.100 0.110 0.000 0.741 207 G HN 0.566 nan 8.290 nan 0.000 0.508 208 F N -1.166 118.849 119.950 0.108 0.000 2.425 208 F HA 0.861 5.366 4.527 -0.036 0.000 0.331 208 F C -0.272 175.696 175.800 0.281 0.000 1.085 208 F CA -2.495 55.526 58.000 0.037 0.000 1.028 208 F CB 1.282 40.106 39.000 -0.293 0.000 1.177 208 F HN 0.138 nan 8.300 nan 0.000 0.487 209 Y N 3.206 123.705 120.300 0.332 0.000 2.470 209 Y HA 0.574 5.102 4.550 -0.036 0.000 0.341 209 Y C -2.883 173.291 175.900 0.457 0.000 1.021 209 Y CA -2.519 55.803 58.100 0.370 0.000 1.025 209 Y CB 2.514 41.131 38.460 0.262 0.000 1.266 209 Y HN 0.459 nan 8.280 nan 0.000 0.448 210 P HA 0.244 nan 4.420 nan 0.000 0.293 210 P C -0.158 177.078 177.300 -0.107 0.000 1.298 210 P CA 0.330 62.957 63.100 -0.789 0.000 0.757 210 P CB 0.695 31.976 31.700 -0.699 0.000 1.262 211 A N -1.207 121.317 122.820 -0.494 0.000 2.067 211 A HA -0.081 4.217 4.320 -0.036 0.000 0.219 211 A C 0.381 177.995 177.584 0.050 0.000 1.158 211 A CA 1.183 52.951 52.037 -0.448 0.000 0.661 211 A CB -1.458 16.870 19.000 -1.119 0.000 0.801 211 A HN 0.472 nan 8.150 nan 0.000 0.452 212 D N -0.581 119.794 120.400 -0.041 0.000 2.450 212 D HA 0.493 5.112 4.640 -0.036 0.000 0.247 212 D C -0.430 175.891 176.300 0.035 0.000 1.162 212 D CA 0.890 54.869 54.000 -0.035 0.000 0.879 212 D CB 0.773 41.501 40.800 -0.120 0.000 1.163 212 D HN 0.354 nan 8.370 nan 0.000 0.472 213 I N 0.761 121.337 120.570 0.010 0.000 2.947 213 I HA 0.277 4.425 4.170 -0.036 0.000 0.301 213 I C -1.351 174.749 176.117 -0.028 0.000 1.453 213 I CA -0.315 60.967 61.300 -0.030 0.000 0.984 213 I CB 2.161 39.976 38.000 -0.309 0.000 1.333 213 I HN 0.172 nan 8.210 nan 0.000 0.475 214 T N 6.108 120.672 114.554 0.015 0.000 2.879 214 T HA 0.564 4.892 4.350 -0.036 0.000 0.290 214 T C -0.977 173.794 174.700 0.118 0.000 0.993 214 T CA -0.431 61.691 62.100 0.036 0.000 0.975 214 T CB 1.245 70.102 68.868 -0.018 0.000 0.981 214 T HN 0.263 nan 8.240 nan 0.000 0.439 215 L N 3.870 125.125 121.223 0.053 0.000 2.313 215 L HA 0.746 5.064 4.340 -0.036 0.000 0.283 215 L C 0.389 177.289 176.870 0.050 0.000 1.013 215 L CA -0.816 54.047 54.840 0.038 0.000 0.816 215 L CB 1.763 43.812 42.059 -0.017 0.000 1.236 215 L HN 0.770 nan 8.230 nan 0.000 0.419 216 T N -1.972 112.620 114.554 0.063 0.000 2.900 216 T HA 0.525 4.853 4.350 -0.036 0.000 0.295 216 T C -1.323 173.385 174.700 0.014 0.000 1.044 216 T CA -0.685 61.464 62.100 0.082 0.000 0.995 216 T CB 1.433 70.371 68.868 0.117 0.000 1.072 216 T HN 0.398 nan 8.240 nan 0.000 0.473 217 W N 1.619 123.023 121.300 0.175 0.000 2.429 217 W HA 0.514 5.152 4.660 -0.036 0.000 0.314 217 W C 0.211 176.845 176.519 0.191 0.000 1.062 217 W CA -0.597 56.878 57.345 0.216 0.000 1.211 217 W CB 1.685 31.265 29.460 0.200 0.000 1.305 217 W HN 0.616 nan 8.180 nan 0.000 0.476 218 Q N 3.160 123.260 119.800 0.499 0.000 2.306 218 Q HA 0.576 4.894 4.340 -0.036 0.000 0.265 218 Q C -1.350 174.817 176.000 0.279 0.000 1.022 218 Q CA -1.464 54.521 55.803 0.304 0.000 0.853 218 Q CB 2.853 31.695 28.738 0.174 0.000 1.327 218 Q HN 0.362 nan 8.270 nan 0.000 0.449 219 L N 3.755 125.038 121.223 0.099 0.000 2.298 219 L HA 0.261 4.580 4.340 -0.036 0.000 0.284 219 L C 0.533 177.364 176.870 -0.064 0.000 1.013 219 L CA 0.153 54.911 54.840 -0.138 0.000 0.824 219 L CB 0.848 42.765 42.059 -0.236 0.000 1.221 219 L HN 0.844 nan 8.230 nan 0.000 0.418 220 N N 3.287 121.953 118.700 -0.056 0.000 2.707 220 N HA -0.282 4.436 4.740 -0.036 0.000 0.245 220 N C 0.421 175.944 175.510 0.021 0.000 1.103 220 N CA 1.898 54.948 53.050 -0.000 0.000 0.882 220 N CB -1.214 37.280 38.487 0.011 0.000 1.160 220 N HN 1.150 nan 8.380 nan 0.000 0.587 221 G N -0.379 108.440 108.800 0.033 0.000 2.313 221 G HA2 -0.048 3.891 3.960 -0.036 0.000 0.098 221 G HA3 -0.048 3.891 3.960 -0.036 0.000 0.098 221 G C -0.651 174.263 174.900 0.024 0.000 1.736 221 G CA 0.266 45.384 45.100 0.030 0.000 1.073 221 G HN 0.513 nan 8.290 nan 0.000 0.293 222 E N 1.748 121.959 120.200 0.019 0.000 2.409 222 E HA 0.484 4.813 4.350 -0.036 0.000 0.257 222 E C 0.315 176.935 176.600 0.034 0.000 1.150 222 E CA 0.082 56.492 56.400 0.017 0.000 0.942 222 E CB 0.429 30.139 29.700 0.017 0.000 0.979 222 E HN 0.412 nan 8.360 nan 0.000 0.447 223 E N 1.120 121.338 120.200 0.030 0.000 2.318 223 E HA 0.232 4.561 4.350 -0.036 0.000 0.265 223 E C -0.448 176.210 176.600 0.096 0.000 1.069 223 E CA -0.492 55.943 56.400 0.059 0.000 0.893 223 E CB 0.842 30.556 29.700 0.024 0.000 1.076 223 E HN 0.347 nan 8.360 nan 0.000 0.414 224 L N 2.549 123.866 121.223 0.157 0.000 2.283 224 L HA 0.265 4.583 4.340 -0.036 0.000 0.281 224 L C 1.017 177.965 176.870 0.131 0.000 1.033 224 L CA -0.162 54.775 54.840 0.162 0.000 0.848 224 L CB 0.623 42.824 42.059 0.236 0.000 1.226 224 L HN 0.640 nan 8.230 nan 0.000 0.429 225 I N 1.891 122.510 120.570 0.082 0.000 3.325 225 I HA 0.008 4.156 4.170 -0.036 0.000 0.237 225 I C 2.552 178.698 176.117 0.049 0.000 1.068 225 I CA 1.505 62.840 61.300 0.059 0.000 1.511 225 I CB -1.064 36.956 38.000 0.034 0.000 1.409 225 I HN 0.633 nan 8.210 nan 0.000 0.464 226 Q N 0.318 120.140 119.800 0.037 0.000 2.103 226 Q HA -0.423 3.896 4.340 -0.036 0.000 0.213 226 Q C 1.835 177.851 176.000 0.026 0.000 1.008 226 Q CA 2.773 58.592 55.803 0.026 0.000 0.879 226 Q CB -1.485 27.266 28.738 0.021 0.000 0.946 226 Q HN 0.866 nan 8.270 nan 0.000 0.413 227 D N -1.372 119.047 120.400 0.032 0.000 2.277 227 D HA 0.186 4.804 4.640 -0.036 0.000 0.209 227 D C 1.078 177.393 176.300 0.026 0.000 0.970 227 D CA 0.169 54.180 54.000 0.018 0.000 0.874 227 D CB -0.151 40.651 40.800 0.004 0.000 0.982 227 D HN 0.642 nan 8.370 nan 0.000 0.504 228 M N 1.304 120.938 119.600 0.057 0.000 2.234 228 M HA -0.090 4.369 4.480 -0.036 0.000 0.326 228 M C -0.013 176.340 176.300 0.088 0.000 1.077 228 M CA 0.952 56.309 55.300 0.096 0.000 1.052 228 M CB 0.623 33.325 32.600 0.170 0.000 1.607 228 M HN -0.160 nan 8.290 nan 0.000 0.445 229 E N 4.055 124.332 120.200 0.128 0.000 2.248 229 E HA 0.593 4.921 4.350 -0.036 0.000 0.267 229 E C -1.859 174.818 176.600 0.128 0.000 0.877 229 E CA -0.905 55.567 56.400 0.120 0.000 0.759 229 E CB 1.406 31.201 29.700 0.159 0.000 1.182 229 E HN 0.529 nan 8.360 nan 0.000 0.418 230 L N 1.071 122.245 121.223 -0.082 0.000 2.479 230 L HA 0.684 5.003 4.340 -0.036 0.000 0.255 230 L C -0.823 175.708 176.870 -0.566 0.000 1.026 230 L CA -1.231 53.400 54.840 -0.349 0.000 0.842 230 L CB 0.371 42.328 42.059 -0.170 0.000 1.444 230 L HN 0.241 nan 8.230 nan 0.000 0.409 231 V N -2.544 116.859 119.914 -0.852 0.000 2.881 231 V HA 0.680 4.779 4.120 -0.036 0.000 0.316 231 V C -0.011 175.872 176.094 -0.351 0.000 1.070 231 V CA -0.740 61.184 62.300 -0.627 0.000 0.976 231 V CB 1.539 32.856 31.823 -0.843 0.000 1.038 231 V HN 0.808 nan 8.190 nan 0.000 0.446 232 E N 1.671 121.751 120.200 -0.200 0.000 2.465 232 E HA 0.087 4.415 4.350 -0.036 0.000 0.260 232 E C 0.374 176.942 176.600 -0.053 0.000 0.980 232 E CA 0.270 56.612 56.400 -0.096 0.000 0.927 232 E CB 0.353 30.023 29.700 -0.051 0.000 0.934 232 E HN 0.863 nan 8.360 nan 0.000 0.459 233 T N 4.568 119.132 114.554 0.017 0.000 2.903 233 T HA -0.003 4.325 4.350 -0.036 0.000 0.299 233 T C 0.720 175.523 174.700 0.172 0.000 1.041 233 T CA 0.513 62.696 62.100 0.139 0.000 1.138 233 T CB 0.067 69.034 68.868 0.164 0.000 1.040 233 T HN 0.419 nan 8.240 nan 0.000 0.524 234 R N 2.247 122.888 120.500 0.235 0.000 2.698 234 R HA 0.543 4.861 4.340 -0.036 0.000 0.275 234 R C -3.396 172.997 176.300 0.154 0.000 1.001 234 R CA -2.536 53.683 56.100 0.198 0.000 0.896 234 R CB 1.434 31.797 30.300 0.105 0.000 1.218 234 R HN 0.273 nan 8.270 nan 0.000 0.462 235 P HA 0.071 nan 4.420 nan 0.000 0.276 235 P C 0.170 177.302 177.300 -0.281 0.000 1.235 235 P CA -0.080 62.715 63.100 -0.509 0.000 0.772 235 P CB 1.550 32.979 31.700 -0.452 0.000 0.871 236 A N 3.500 126.130 122.820 -0.316 0.000 2.015 236 A HA 0.190 4.488 4.320 -0.036 0.000 0.219 236 A C 1.672 179.169 177.584 -0.145 0.000 1.163 236 A CA 1.492 53.435 52.037 -0.157 0.000 0.646 236 A CB -1.353 17.566 19.000 -0.134 0.000 0.806 236 A HN 0.715 nan 8.150 nan 0.000 0.448 237 G N -0.406 108.265 108.800 -0.214 0.000 2.163 237 G HA2 -0.206 3.732 3.960 -0.036 0.000 0.213 237 G HA3 -0.206 3.732 3.960 -0.036 0.000 0.213 237 G C 0.024 174.841 174.900 -0.138 0.000 0.991 237 G CA 0.720 45.725 45.100 -0.158 0.000 0.653 237 G HN 0.881 nan 8.290 nan 0.000 0.518 238 D N -1.026 119.280 120.400 -0.156 0.000 2.571 238 D HA 0.465 5.083 4.640 -0.036 0.000 0.239 238 D C 1.610 177.831 176.300 -0.132 0.000 1.267 238 D CA 0.381 54.310 54.000 -0.118 0.000 0.823 238 D CB -0.206 40.543 40.800 -0.086 0.000 1.056 238 D HN 1.455 nan 8.370 nan 0.000 0.494 239 G N 0.237 108.928 108.800 -0.181 0.000 2.268 239 G HA2 -0.288 3.651 3.960 -0.036 0.000 0.240 239 G HA3 -0.288 3.651 3.960 -0.036 0.000 0.240 239 G C 0.598 175.416 174.900 -0.136 0.000 1.010 239 G CA 0.441 45.446 45.100 -0.159 0.000 0.618 239 G HN 0.864 nan 8.290 nan 0.000 0.516 240 T N -1.213 113.232 114.554 -0.181 0.000 2.862 240 T HA 0.763 5.091 4.350 -0.036 0.000 0.276 240 T C -0.047 174.376 174.700 -0.462 0.000 0.974 240 T CA -0.487 61.540 62.100 -0.121 0.000 0.966 240 T CB 1.822 70.651 68.868 -0.065 0.000 1.072 240 T HN 0.428 nan 8.240 nan 0.000 0.538 241 F N 0.260 119.932 119.950 -0.465 0.000 2.618 241 F HA 0.619 5.125 4.527 -0.036 0.000 0.332 241 F C 0.211 175.464 175.800 -0.911 0.000 1.061 241 F CA -0.802 56.797 58.000 -0.669 0.000 0.974 241 F CB 2.257 40.823 39.000 -0.725 0.000 1.310 241 F HN 0.866 nan 8.300 nan 0.000 0.491 242 Q N 0.928 120.635 119.800 -0.156 0.000 2.462 242 Q HA 0.703 5.022 4.340 -0.036 0.000 0.285 242 Q C -1.909 174.348 176.000 0.429 0.000 1.035 242 Q CA -1.207 54.754 55.803 0.263 0.000 0.799 242 Q CB 3.591 32.505 28.738 0.294 0.000 1.452 242 Q HN 0.679 nan 8.270 nan 0.000 0.404 243 K N 1.102 121.811 120.400 0.514 0.000 2.587 243 K HA 0.527 4.825 4.320 -0.036 0.000 0.276 243 K C -2.031 174.685 176.600 0.192 0.000 0.956 243 K CA -0.560 55.871 56.287 0.240 0.000 0.857 243 K CB 1.935 34.578 32.500 0.237 0.000 1.431 243 K HN 0.835 nan 8.250 nan 0.000 0.420 244 W N 0.835 122.080 121.300 -0.092 0.000 3.118 244 W HA 0.818 5.456 4.660 -0.036 0.000 0.328 244 W C -2.033 174.389 176.519 -0.162 0.000 1.239 244 W CA -1.034 56.142 57.345 -0.280 0.000 1.176 244 W CB 1.314 30.230 29.460 -0.906 0.000 1.433 244 W HN 0.703 nan 8.180 nan 0.000 0.562 245 A N 2.127 125.181 122.820 0.389 0.000 2.455 245 A HA 0.749 5.048 4.320 -0.036 0.000 0.300 245 A C -0.835 177.159 177.584 0.682 0.000 1.040 245 A CA -0.381 51.925 52.037 0.448 0.000 0.697 245 A CB 1.684 20.831 19.000 0.245 0.000 1.265 245 A HN 1.030 nan 8.150 nan 0.000 0.407 246 S N 0.316 116.364 115.700 0.579 0.000 2.599 246 S HA 0.872 5.320 4.470 -0.036 0.000 0.287 246 S C -1.140 173.461 174.600 0.001 0.000 1.105 246 S CA -0.624 57.736 58.200 0.266 0.000 0.899 246 S CB 1.635 64.855 63.200 0.033 0.000 1.100 246 S HN 2.097 nan 8.310 nan 0.000 0.482 247 V N 1.268 120.965 119.914 -0.362 0.000 2.932 247 V HA 0.606 4.704 4.120 -0.036 0.000 0.307 247 V C -1.504 174.298 176.094 -0.485 0.000 1.147 247 V CA -0.638 61.392 62.300 -0.450 0.000 0.951 247 V CB 2.175 33.563 31.823 -0.726 0.000 1.031 247 V HN 0.975 nan 8.190 nan 0.000 0.426 248 V N 7.065 126.771 119.914 -0.346 0.000 2.334 248 V HA 0.459 4.557 4.120 -0.036 0.000 0.267 248 V C 0.172 176.037 176.094 -0.381 0.000 1.040 248 V CA 0.008 62.110 62.300 -0.329 0.000 0.866 248 V CB 1.234 32.935 31.823 -0.204 0.000 1.019 248 V HN 0.867 nan 8.190 nan 0.000 0.468 249 V N 4.317 123.930 119.914 -0.502 0.000 2.850 249 V HA 0.749 4.847 4.120 -0.036 0.000 0.315 249 V C -2.661 173.267 176.094 -0.278 0.000 1.064 249 V CA -3.005 58.978 62.300 -0.528 0.000 0.979 249 V CB 1.755 32.962 31.823 -1.026 0.000 1.039 249 V HN 0.607 nan 8.190 nan 0.000 0.452 250 P HA 0.179 nan 4.420 nan 0.000 0.265 250 P C -0.409 176.843 177.300 -0.081 0.000 1.193 250 P CA -0.123 62.921 63.100 -0.093 0.000 0.765 250 P CB 0.306 31.973 31.700 -0.056 0.000 0.823 251 L N 3.372 124.557 121.223 -0.063 0.000 2.513 251 L HA 0.294 4.613 4.340 -0.036 0.000 0.272 251 L C 1.359 178.236 176.870 0.011 0.000 1.187 251 L CA 1.882 56.709 54.840 -0.022 0.000 0.895 251 L CB -0.962 41.089 42.059 -0.015 0.000 1.147 251 L HN 0.775 nan 8.230 nan 0.000 0.483 252 G N 3.229 112.064 108.800 0.058 0.000 2.213 252 G HA2 -0.237 3.701 3.960 -0.036 0.000 0.236 252 G HA3 -0.237 3.701 3.960 -0.036 0.000 0.236 252 G C 0.902 175.876 174.900 0.123 0.000 0.991 252 G CA 0.275 45.428 45.100 0.087 0.000 0.629 252 G HN 0.555 nan 8.290 nan 0.000 0.517 253 K N 0.328 120.785 120.400 0.095 0.000 2.374 253 K HA 0.294 4.592 4.320 -0.036 0.000 0.202 253 K C 1.766 178.602 176.600 0.392 0.000 1.040 253 K CA 0.674 57.027 56.287 0.109 0.000 1.085 253 K CB 0.407 32.840 32.500 -0.112 0.000 0.873 253 K HN 0.428 nan 8.250 nan 0.000 0.539 254 E N 1.234 121.608 120.200 0.290 0.000 2.108 254 E HA -0.258 4.070 4.350 -0.036 0.000 0.203 254 E C 1.707 178.609 176.600 0.503 0.000 1.022 254 E CA 1.494 58.076 56.400 0.303 0.000 0.823 254 E CB -0.148 29.726 29.700 0.290 0.000 0.744 254 E HN 0.070 nan 8.360 nan 0.000 0.456 255 Q N -0.733 119.359 119.800 0.487 0.000 2.508 255 Q HA -0.087 4.232 4.340 -0.036 0.000 0.214 255 Q C 0.722 176.902 176.000 0.300 0.000 0.979 255 Q CA 1.067 57.090 55.803 0.368 0.000 0.911 255 Q CB -0.197 28.685 28.738 0.240 0.000 0.969 255 Q HN 0.551 nan 8.270 nan 0.000 0.504 256 Y N -1.895 118.550 120.300 0.243 0.000 2.490 256 Y HA 0.065 4.593 4.550 -0.036 0.000 0.281 256 Y C -0.385 175.494 175.900 -0.034 0.000 1.174 256 Y CA -0.428 57.722 58.100 0.083 0.000 1.295 256 Y CB 0.429 38.880 38.460 -0.016 0.000 1.062 256 Y HN -0.047 nan 8.280 nan 0.000 0.522 257 Y N -0.344 120.146 120.300 0.316 0.000 2.352 257 Y HA 0.422 4.951 4.550 -0.036 0.000 0.339 257 Y C 0.097 176.306 175.900 0.516 0.000 0.992 257 Y CA -1.313 57.004 58.100 0.361 0.000 1.100 257 Y CB 1.672 40.252 38.460 0.199 0.000 1.192 257 Y HN -0.283 nan 8.280 nan 0.000 0.458 258 T N 2.356 117.286 114.554 0.627 0.000 2.824 258 T HA 0.315 4.643 4.350 -0.036 0.000 0.282 258 T C -0.974 173.878 174.700 0.253 0.000 0.993 258 T CA -0.592 61.748 62.100 0.400 0.000 0.967 258 T CB 0.903 69.908 68.868 0.228 0.000 0.960 258 T HN 0.775 nan 8.240 nan 0.000 0.441 259 c N 4.697 123.136 118.600 -0.270 0.000 2.350 259 c HA 0.683 5.231 4.570 -0.036 0.000 0.348 259 c C -0.648 173.214 174.090 -0.380 0.000 1.260 259 c CA -0.384 55.531 56.329 -0.691 0.000 1.966 259 c CB -1.057 40.717 42.510 -1.227 0.000 2.380 259 c HN 0.967 nan 8.230 nan 0.000 0.535 260 H N 2.850 121.741 119.070 -0.299 0.000 2.547 260 H HA 0.599 5.134 4.556 -0.036 0.000 0.342 260 H C -0.536 174.601 175.328 -0.318 0.000 1.048 260 H CA -0.338 55.539 56.048 -0.285 0.000 1.204 260 H CB 1.697 31.363 29.762 -0.159 0.000 1.493 260 H HN 0.526 nan 8.280 nan 0.000 0.511 261 V N 4.439 124.146 119.914 -0.345 0.000 2.409 261 V HA 0.255 4.353 4.120 -0.036 0.000 0.291 261 V C -1.011 174.892 176.094 -0.319 0.000 1.020 261 V CA -0.810 61.353 62.300 -0.228 0.000 0.848 261 V CB 0.523 32.247 31.823 -0.165 0.000 0.990 261 V HN 0.683 nan 8.190 nan 0.000 0.430 262 Y N 3.970 124.249 120.300 -0.034 0.000 2.388 262 Y HA 0.681 5.210 4.550 -0.036 0.000 0.328 262 Y C -0.039 175.859 175.900 -0.004 0.000 0.963 262 Y CA -0.473 57.617 58.100 -0.015 0.000 1.240 262 Y CB 1.260 39.705 38.460 -0.025 0.000 1.118 262 Y HN 0.786 nan 8.280 nan 0.000 0.484 263 H N 1.104 120.178 119.070 0.008 0.000 2.961 263 H HA 0.223 4.757 4.556 -0.036 0.000 0.371 263 H C 0.530 175.861 175.328 0.005 0.000 1.190 263 H CA -0.820 55.207 56.048 -0.036 0.000 1.138 263 H CB 1.807 31.502 29.762 -0.111 0.000 1.816 263 H HN 0.661 nan 8.280 nan 0.000 0.551 264 Q N 1.874 121.403 119.800 -0.452 0.000 2.364 264 Q HA 0.027 4.345 4.340 -0.036 0.000 0.207 264 Q C 1.163 177.158 176.000 -0.008 0.000 0.970 264 Q CA 1.266 56.947 55.803 -0.202 0.000 0.888 264 Q CB 0.176 28.762 28.738 -0.253 0.000 0.951 264 Q HN 0.686 nan 8.270 nan 0.000 0.469 265 G N 0.918 109.838 108.800 0.200 0.000 2.920 265 G HA2 0.163 4.102 3.960 -0.036 0.000 0.208 265 G HA3 0.163 4.102 3.960 -0.036 0.000 0.208 265 G C 0.180 175.179 174.900 0.164 0.000 1.159 265 G CA -0.323 44.920 45.100 0.239 0.000 0.784 265 G HN 0.166 nan 8.290 nan 0.000 0.535 266 L N 0.702 122.008 121.223 0.138 0.000 2.275 266 L HA 0.280 4.599 4.340 -0.036 0.000 0.288 266 L C -1.092 175.807 176.870 0.049 0.000 1.046 266 L CA -1.810 53.078 54.840 0.080 0.000 0.805 266 L CB 2.067 44.161 42.059 0.058 0.000 1.193 266 L HN -0.078 nan 8.230 nan 0.000 0.426 267 P HA -0.182 nan 4.420 nan 0.000 0.217 267 P C -0.436 176.874 177.300 0.017 0.000 1.151 267 P CA 1.286 64.401 63.100 0.025 0.000 0.849 267 P CB 0.192 31.903 31.700 0.018 0.000 0.787 268 E N -3.503 116.701 120.200 0.006 0.000 2.416 268 E HA 0.398 4.726 4.350 -0.036 0.000 0.280 268 E C -3.183 173.389 176.600 -0.047 0.000 1.055 268 E CA -2.370 54.027 56.400 -0.005 0.000 0.825 268 E CB 0.503 30.199 29.700 -0.007 0.000 1.312 268 E HN -0.277 nan 8.360 nan 0.000 0.452 269 P HA 0.048 nan 4.420 nan 0.000 0.266 269 P C -0.529 176.632 177.300 -0.232 0.000 1.193 269 P CA 0.059 63.006 63.100 -0.256 0.000 0.770 269 P CB 0.369 31.781 31.700 -0.481 0.000 0.836 270 L N 2.159 123.228 121.223 -0.257 0.000 2.331 270 L HA 0.255 4.573 4.340 -0.036 0.000 0.278 270 L C 0.738 177.428 176.870 -0.301 0.000 1.106 270 L CA 0.292 55.007 54.840 -0.209 0.000 0.824 270 L CB 0.577 42.546 42.059 -0.151 0.000 1.142 270 L HN 0.316 nan 8.230 nan 0.000 0.443 271 T N 5.429 119.820 114.554 -0.272 0.000 2.786 271 T HA 0.663 4.991 4.350 -0.036 0.000 0.283 271 T C -0.582 173.986 174.700 -0.220 0.000 0.992 271 T CA -0.421 61.457 62.100 -0.369 0.000 0.954 271 T CB 0.815 69.469 68.868 -0.356 0.000 0.934 271 T HN 0.458 nan 8.240 nan 0.000 0.440 272 L N 1.367 122.467 121.223 -0.204 0.000 2.465 272 L HA 0.823 5.141 4.340 -0.036 0.000 0.257 272 L C -0.973 175.902 176.870 0.008 0.000 0.988 272 L CA -1.328 53.468 54.840 -0.074 0.000 0.827 272 L CB 2.288 44.328 42.059 -0.032 0.000 1.397 272 L HN 0.397 nan 8.230 nan 0.000 0.410 273 R N 0.605 121.163 120.500 0.097 0.000 2.943 273 R HA 0.429 4.747 4.340 -0.036 0.000 0.246 273 R C -1.266 175.222 176.300 0.313 0.000 1.201 273 R CA -0.654 55.593 56.100 0.246 0.000 1.056 273 R CB 1.583 32.004 30.300 0.202 0.000 1.243 273 R HN 0.799 nan 8.270 nan 0.000 0.498 274 W N 2.430 123.876 121.300 0.243 0.000 2.253 274 W HA 0.072 4.710 4.660 -0.036 0.000 0.322 274 W C -1.147 175.450 176.519 0.130 0.000 1.342 274 W CA 0.122 57.587 57.345 0.199 0.000 1.218 274 W CB 0.716 30.308 29.460 0.220 0.000 1.205 274 W HN 0.509 nan 8.180 nan 0.000 0.551 275 E N 7.844 127.541 120.200 -0.839 0.000 2.256 275 E HA 0.175 4.503 4.350 -0.036 0.000 0.243 275 E C -2.198 173.598 176.600 -1.339 0.000 0.925 275 E CA -1.888 53.989 56.400 -0.871 0.000 0.748 275 E CB 0.995 30.446 29.700 -0.415 0.000 1.206 275 E HN 0.203 nan 8.360 nan 0.000 0.428 276 P HA 0.141 nan 4.420 nan 0.000 0.271 276 P C -2.113 174.977 177.300 -0.350 0.000 1.233 276 P CA -0.903 61.802 63.100 -0.659 0.000 0.764 276 P CB 0.004 31.605 31.700 -0.165 0.000 0.825 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 277 P CB 0.000 31.641 31.700 -0.099 0.000 0.726