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 1vac_1_A 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 TLRW 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.739 174.900 -0.269 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 2 P HA 0.381 nan 4.420 nan 0.000 0.271 2 P C -0.734 176.297 177.300 -0.448 0.000 1.244 2 P CA 0.008 62.987 63.100 -0.201 0.000 0.793 2 P CB 0.422 32.057 31.700 -0.108 0.000 0.984 3 H N -1.600 117.487 119.070 0.029 0.000 3.037 3 H HA 0.529 5.085 4.556 -0.001 0.000 0.355 3 H C -0.742 174.628 175.328 0.070 0.000 1.263 3 H CA -0.498 55.580 56.048 0.050 0.000 1.129 3 H CB 2.016 31.802 29.762 0.040 0.000 1.861 3 H HN 0.476 nan 8.280 nan 0.000 0.546 4 S N 1.097 116.942 115.700 0.243 0.000 2.564 4 S HA 0.549 5.018 4.470 -0.001 0.000 0.274 4 S C -1.513 173.227 174.600 0.233 0.000 1.124 4 S CA -0.907 57.418 58.200 0.207 0.000 0.869 4 S CB 2.472 65.807 63.200 0.224 0.000 1.105 4 S HN 0.334 nan 8.310 nan 0.000 0.472 5 L N 1.683 123.045 121.223 0.230 0.000 2.342 5 L HA 0.681 5.020 4.340 -0.001 0.000 0.276 5 L C -0.629 176.401 176.870 0.266 0.000 0.997 5 L CA -0.226 54.774 54.840 0.266 0.000 0.838 5 L CB 1.025 43.291 42.059 0.346 0.000 1.224 5 L HN 0.865 nan 8.230 nan 0.000 0.416 6 R N 3.853 124.463 120.500 0.183 0.000 2.807 6 R HA 0.632 4.971 4.340 -0.001 0.000 0.276 6 R C -1.711 174.524 176.300 -0.107 0.000 0.979 6 R CA -0.703 55.477 56.100 0.133 0.000 0.928 6 R CB 2.215 32.538 30.300 0.039 0.000 1.191 6 R HN 0.467 nan 8.270 nan 0.000 0.471 7 Y N 1.118 121.424 120.300 0.011 0.000 2.373 7 Y HA 0.398 4.948 4.550 -0.001 0.000 0.336 7 Y C -0.850 174.952 175.900 -0.163 0.000 0.979 7 Y CA -0.654 57.472 58.100 0.043 0.000 1.080 7 Y CB 1.471 40.006 38.460 0.124 0.000 1.190 7 Y HN 0.400 nan 8.280 nan 0.000 0.446 8 F N 3.059 123.179 119.950 0.284 0.000 2.385 8 F HA 0.596 5.123 4.527 -0.001 0.000 0.360 8 F C -0.284 175.555 175.800 0.064 0.000 1.122 8 F CA -0.971 57.120 58.000 0.152 0.000 1.090 8 F CB 1.013 40.097 39.000 0.139 0.000 1.150 8 F HN 0.066 nan 8.300 nan 0.000 0.472 9 V N 2.568 122.554 119.914 0.120 0.000 2.513 9 V HA 0.660 4.779 4.120 -0.001 0.000 0.299 9 V C -0.305 175.691 176.094 -0.163 0.000 1.035 9 V CA -0.572 61.672 62.300 -0.094 0.000 0.889 9 V CB 2.146 33.896 31.823 -0.122 0.000 0.988 9 V HN 0.789 nan 8.190 nan 0.000 0.440 10 T N 3.039 117.411 114.554 -0.304 0.000 2.921 10 T HA 0.757 5.106 4.350 -0.001 0.000 0.297 10 T C -0.572 173.983 174.700 -0.241 0.000 1.013 10 T CA -0.446 61.529 62.100 -0.209 0.000 0.990 10 T CB 1.780 70.578 68.868 -0.116 0.000 1.023 10 T HN 0.971 nan 8.240 nan 0.000 0.447 11 A N 2.219 124.979 122.820 -0.100 0.000 2.357 11 A HA 0.808 5.128 4.320 -0.001 0.000 0.295 11 A C -0.944 176.694 177.584 0.091 0.000 1.121 11 A CA -0.795 51.275 52.037 0.055 0.000 0.742 11 A CB 1.356 20.418 19.000 0.104 0.000 1.181 11 A HN 0.776 nan 8.150 nan 0.000 0.454 12 V N 3.889 123.853 119.914 0.084 0.000 2.482 12 V HA 0.634 4.753 4.120 -0.001 0.000 0.295 12 V C 0.264 176.406 176.094 0.081 0.000 1.026 12 V CA 0.039 62.384 62.300 0.075 0.000 0.856 12 V CB 1.763 33.601 31.823 0.025 0.000 1.001 12 V HN 1.334 nan 8.190 nan 0.000 0.424 13 S N 6.541 122.302 115.700 0.103 0.000 2.593 13 S HA 0.565 5.035 4.470 -0.001 0.000 0.269 13 S C 0.049 174.674 174.600 0.042 0.000 1.334 13 S CA -0.516 57.738 58.200 0.089 0.000 1.015 13 S CB 0.902 64.179 63.200 0.129 0.000 0.912 13 S HN 0.828 nan 8.310 nan 0.000 0.541 14 R N 0.686 121.208 120.500 0.035 0.000 2.638 14 R HA 0.284 4.623 4.340 -0.001 0.000 0.261 14 R C -3.057 173.252 176.300 0.015 0.000 1.515 14 R CA -1.458 54.649 56.100 0.012 0.000 1.623 14 R CB 0.692 30.997 30.300 0.008 0.000 1.347 14 R HN 0.451 nan 8.270 nan 0.000 0.705 15 P HA -0.105 nan 4.420 nan 0.000 0.260 15 P C 1.005 178.312 177.300 0.011 0.000 1.172 15 P CA 1.620 64.734 63.100 0.023 0.000 0.760 15 P CB 0.756 32.474 31.700 0.029 0.000 0.773 16 G N 2.818 111.625 108.800 0.013 0.000 2.498 16 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.229 16 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.229 16 G C 0.904 175.807 174.900 0.005 0.000 1.156 16 G CA 0.271 45.376 45.100 0.007 0.000 0.680 16 G HN 0.492 nan 8.290 nan 0.000 0.512 17 L N 1.545 122.769 121.223 0.003 0.000 2.478 17 L HA 0.466 4.806 4.340 -0.001 0.000 0.223 17 L C 1.656 178.528 176.870 0.003 0.000 1.140 17 L CA 0.953 55.793 54.840 -0.000 0.000 0.842 17 L CB -0.565 41.491 42.059 -0.005 0.000 0.953 17 L HN 1.235 nan 8.230 nan 0.000 0.452 18 G N -0.653 108.153 108.800 0.010 0.000 2.302 18 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.276 18 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.276 18 G C -1.283 173.630 174.900 0.023 0.000 1.316 18 G CA -0.883 44.225 45.100 0.013 0.000 0.988 18 G HN -0.121 nan 8.290 nan 0.000 0.479 19 E N 1.105 121.320 120.200 0.026 0.000 2.390 19 E HA 0.435 4.785 4.350 -0.001 0.000 0.261 19 E C -2.018 174.611 176.600 0.049 0.000 1.076 19 E CA -1.278 55.145 56.400 0.039 0.000 0.905 19 E CB 0.468 30.193 29.700 0.041 0.000 0.984 19 E HN 0.202 nan 8.360 nan 0.000 0.427 20 P HA 0.058 nan 4.420 nan 0.000 0.269 20 P C -0.234 177.123 177.300 0.094 0.000 1.215 20 P CA 0.128 63.279 63.100 0.086 0.000 0.780 20 P CB 0.538 32.308 31.700 0.117 0.000 0.898 21 R N 2.312 122.860 120.500 0.080 0.000 2.312 21 R HA 0.361 4.701 4.340 -0.001 0.000 0.311 21 R C -1.389 174.985 176.300 0.122 0.000 1.004 21 R CA -0.528 55.612 56.100 0.066 0.000 0.902 21 R CB 0.293 30.597 30.300 0.007 0.000 1.073 21 R HN 0.480 nan 8.270 nan 0.000 0.457 22 Y N 4.961 125.269 120.300 0.013 0.000 2.376 22 Y HA 0.445 4.994 4.550 -0.001 0.000 0.340 22 Y C -1.136 174.802 175.900 0.063 0.000 0.965 22 Y CA -0.736 57.388 58.100 0.040 0.000 1.078 22 Y CB 1.537 40.075 38.460 0.130 0.000 1.193 22 Y HN 0.529 nan 8.280 nan 0.000 0.452 23 M N 4.847 124.049 119.600 -0.664 0.000 2.501 23 M HA 0.421 4.901 4.480 -0.001 0.000 0.293 23 M C -1.497 174.481 176.300 -0.537 0.000 1.192 23 M CA -0.628 54.411 55.300 -0.435 0.000 0.886 23 M CB 2.825 35.277 32.600 -0.246 0.000 1.710 23 M HN 0.610 nan 8.290 nan 0.000 0.457 24 E N 1.767 121.842 120.200 -0.207 0.000 2.241 24 E HA 0.592 4.942 4.350 -0.001 0.000 0.263 24 E C -1.655 174.954 176.600 0.014 0.000 0.882 24 E CA -0.592 55.780 56.400 -0.047 0.000 0.769 24 E CB 2.915 32.681 29.700 0.109 0.000 1.185 24 E HN 0.343 nan 8.360 nan 0.000 0.415 25 V N 2.062 122.053 119.914 0.127 0.000 2.588 25 V HA 0.662 4.781 4.120 -0.001 0.000 0.304 25 V C 0.227 176.413 176.094 0.153 0.000 1.042 25 V CA -0.742 61.604 62.300 0.077 0.000 0.877 25 V CB 1.958 33.854 31.823 0.122 0.000 0.996 25 V HN 0.730 nan 8.190 nan 0.000 0.425 26 G N 2.783 111.486 108.800 -0.161 0.000 2.448 26 G HA2 0.702 4.661 3.960 -0.001 0.000 0.324 26 G HA3 0.702 4.661 3.960 -0.001 0.000 0.324 26 G C -1.889 172.832 174.900 -0.299 0.000 1.203 26 G CA -0.407 44.460 45.100 -0.388 0.000 0.954 26 G HN 0.467 nan 8.290 nan 0.000 0.480 27 Y N 0.294 120.678 120.300 0.140 0.000 2.406 27 Y HA 0.459 5.009 4.550 -0.001 0.000 0.340 27 Y C -0.192 175.906 175.900 0.330 0.000 0.975 27 Y CA -0.776 57.542 58.100 0.363 0.000 1.056 27 Y CB 2.890 41.557 38.460 0.345 0.000 1.210 27 Y HN 0.343 nan 8.280 nan 0.000 0.448 28 V N 4.949 125.122 119.914 0.432 0.000 2.328 28 V HA 0.285 4.405 4.120 -0.001 0.000 0.278 28 V C -0.265 176.037 176.094 0.346 0.000 1.021 28 V CA -0.520 61.917 62.300 0.228 0.000 0.838 28 V CB 0.519 32.331 31.823 -0.018 0.000 0.999 28 V HN 0.986 nan 8.190 nan 0.000 0.447 29 D N 3.541 124.139 120.400 0.329 0.000 3.798 29 D HA -0.219 4.420 4.640 -0.001 0.000 0.150 29 D C 0.513 177.024 176.300 0.353 0.000 0.953 29 D CA 1.606 55.792 54.000 0.310 0.000 1.089 29 D CB -0.359 40.642 40.800 0.335 0.000 0.535 29 D HN 0.657 nan 8.370 nan 0.000 0.563 30 D N 0.628 121.259 120.400 0.385 0.000 2.358 30 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 30 D C -0.233 176.512 176.300 0.742 0.000 1.123 30 D CA 0.486 54.759 54.000 0.455 0.000 0.833 30 D CB 0.176 41.122 40.800 0.242 0.000 0.946 30 D HN 0.048 nan 8.370 nan 0.000 0.505 31 T N 0.683 115.658 114.554 0.702 0.000 2.779 31 T HA 0.176 4.525 4.350 -0.001 0.000 0.280 31 T C 0.004 174.973 174.700 0.449 0.000 0.987 31 T CA -0.648 61.800 62.100 0.579 0.000 0.966 31 T CB 2.438 71.598 68.868 0.487 0.000 0.933 31 T HN -0.010 nan 8.240 nan 0.000 0.442 32 E N 2.496 122.793 120.200 0.163 0.000 2.344 32 E HA 0.244 4.593 4.350 -0.001 0.000 0.270 32 E C -0.153 176.416 176.600 -0.053 0.000 1.021 32 E CA -0.301 55.883 56.400 -0.360 0.000 0.887 32 E CB 0.344 29.820 29.700 -0.373 0.000 0.997 32 E HN 0.696 nan 8.360 nan 0.000 0.429 33 F N 3.442 123.216 119.950 -0.294 0.000 2.880 33 F HA 0.257 4.783 4.527 -0.001 0.000 0.346 33 F C -0.878 174.791 175.800 -0.218 0.000 1.054 33 F CA -0.284 57.529 58.000 -0.311 0.000 1.151 33 F CB 0.314 39.078 39.000 -0.392 0.000 1.066 33 F HN 0.153 nan 8.300 nan 0.000 0.566 34 V N -0.434 119.000 119.914 -0.799 0.000 3.087 34 V HA 0.774 4.894 4.120 -0.001 0.000 0.306 34 V C -1.014 174.859 176.094 -0.368 0.000 1.187 34 V CA -1.141 60.877 62.300 -0.470 0.000 0.999 34 V CB 1.869 33.468 31.823 -0.373 0.000 1.049 34 V HN 0.494 nan 8.190 nan 0.000 0.431 35 R N 2.024 122.304 120.500 -0.366 0.000 2.629 35 R HA 0.724 5.063 4.340 -0.001 0.000 0.266 35 R C -2.615 173.376 176.300 -0.516 0.000 1.051 35 R CA -0.571 55.296 56.100 -0.387 0.000 0.895 35 R CB 2.397 32.539 30.300 -0.265 0.000 1.246 35 R HN 0.972 nan 8.270 nan 0.000 0.459 36 F N 3.289 122.886 119.950 -0.589 0.000 2.562 36 F HA 0.441 4.968 4.527 -0.001 0.000 0.319 36 F C -1.605 174.049 175.800 -0.242 0.000 1.154 36 F CA -0.571 57.161 58.000 -0.446 0.000 0.931 36 F CB 1.855 40.604 39.000 -0.417 0.000 1.198 36 F HN 0.435 nan 8.300 nan 0.000 0.444 37 D N 3.317 123.270 120.400 -0.745 0.000 2.549 37 D HA 0.180 4.819 4.640 -0.001 0.000 0.251 37 D C 0.561 176.412 176.300 -0.747 0.000 1.153 37 D CA -0.017 53.644 54.000 -0.566 0.000 0.861 37 D CB 2.150 42.750 40.800 -0.334 0.000 1.207 37 D HN 0.588 nan 8.370 nan 0.000 0.543 38 S N 2.253 117.609 115.700 -0.573 0.000 2.474 38 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 38 S C 0.966 175.446 174.600 -0.200 0.000 0.997 38 S CA 0.582 58.568 58.200 -0.356 0.000 0.949 38 S CB 0.179 63.377 63.200 -0.003 0.000 0.766 38 S HN 0.337 nan 8.310 nan 0.000 0.517 39 D N 2.111 122.404 120.400 -0.179 0.000 2.336 39 D HA 0.438 5.078 4.640 -0.001 0.000 0.229 39 D C 0.749 176.968 176.300 -0.134 0.000 1.061 39 D CA 0.256 54.184 54.000 -0.120 0.000 0.875 39 D CB 0.060 40.803 40.800 -0.094 0.000 0.904 39 D HN 0.592 nan 8.370 nan 0.000 0.525 40 A N 0.310 123.017 122.820 -0.189 0.000 2.346 40 A HA 0.130 4.449 4.320 -0.001 0.000 0.252 40 A C 1.380 178.892 177.584 -0.119 0.000 1.089 40 A CA -0.290 51.648 52.037 -0.166 0.000 0.797 40 A CB 0.591 19.460 19.000 -0.218 0.000 1.047 40 A HN 0.055 nan 8.150 nan 0.000 0.494 41 E N 0.432 120.576 120.200 -0.094 0.000 2.021 41 E HA -0.181 4.169 4.350 -0.001 0.000 0.200 41 E C 0.309 176.875 176.600 -0.057 0.000 1.015 41 E CA 1.328 57.688 56.400 -0.066 0.000 0.824 41 E CB 0.002 29.667 29.700 -0.059 0.000 0.762 41 E HN 0.610 nan 8.360 nan 0.000 0.454 42 N N 0.752 119.416 118.700 -0.060 0.000 2.626 42 N HA 0.158 4.897 4.740 -0.001 0.000 0.249 42 N C -2.815 172.667 175.510 -0.046 0.000 1.021 42 N CA -1.940 51.088 53.050 -0.036 0.000 0.886 42 N CB 1.184 39.658 38.487 -0.021 0.000 1.149 42 N HN -0.221 nan 8.380 nan 0.000 0.517 43 P HA 0.109 nan 4.420 nan 0.000 0.257 43 P C -0.499 176.882 177.300 0.134 0.000 1.227 43 P CA 0.366 63.408 63.100 -0.096 0.000 0.981 43 P CB 0.166 31.811 31.700 -0.091 0.000 1.044 44 R N 2.174 122.746 120.500 0.119 0.000 2.837 44 R HA 0.380 4.720 4.340 -0.001 0.000 0.271 44 R C -0.788 175.708 176.300 0.328 0.000 0.993 44 R CA -1.050 55.205 56.100 0.258 0.000 0.931 44 R CB 1.033 31.401 30.300 0.115 0.000 1.206 44 R HN 0.266 nan 8.270 nan 0.000 0.474 45 Y N 1.935 122.429 120.300 0.323 0.000 2.402 45 Y HA 0.047 4.597 4.550 -0.001 0.000 0.333 45 Y C 0.667 176.640 175.900 0.122 0.000 1.076 45 Y CA 0.445 58.751 58.100 0.343 0.000 1.299 45 Y CB 0.731 39.436 38.460 0.409 0.000 1.197 45 Y HN 0.438 nan 8.280 nan 0.000 0.517 46 E N 6.702 126.877 120.200 -0.042 0.000 2.227 46 E HA 0.514 4.863 4.350 -0.001 0.000 0.268 46 E C -3.087 173.369 176.600 -0.240 0.000 0.907 46 E CA -2.726 53.503 56.400 -0.286 0.000 0.786 46 E CB 2.219 31.773 29.700 -0.243 0.000 1.191 46 E HN 0.230 nan 8.360 nan 0.000 0.411 47 P HA 0.177 nan 4.420 nan 0.000 0.285 47 P C -0.398 176.791 177.300 -0.184 0.000 1.259 47 P CA -0.608 62.409 63.100 -0.138 0.000 0.794 47 P CB 0.971 32.577 31.700 -0.156 0.000 0.940 48 R N 1.305 121.691 120.500 -0.190 0.000 2.509 48 R HA 0.525 4.865 4.340 -0.001 0.000 0.300 48 R C 0.247 176.430 176.300 -0.194 0.000 0.985 48 R CA -0.313 55.673 56.100 -0.189 0.000 1.092 48 R CB 0.438 30.615 30.300 -0.204 0.000 1.237 48 R HN 0.517 nan 8.270 nan 0.000 0.546 49 A N 0.370 123.017 122.820 -0.289 0.000 2.515 49 A HA 0.501 4.821 4.320 -0.001 0.000 0.298 49 A C 0.608 177.967 177.584 -0.375 0.000 1.059 49 A CA -0.669 51.123 52.037 -0.408 0.000 0.698 49 A CB 1.962 20.425 19.000 -0.894 0.000 1.289 49 A HN 0.026 nan 8.150 nan 0.000 0.404 50 R N 1.315 121.701 120.500 -0.189 0.000 2.081 50 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 50 R C 1.754 178.066 176.300 0.020 0.000 1.131 50 R CA 2.859 58.931 56.100 -0.047 0.000 0.960 50 R CB -0.291 30.037 30.300 0.047 0.000 0.856 50 R HN 0.934 nan 8.270 nan 0.000 0.436 51 W N -1.211 120.132 121.300 0.072 0.000 2.421 51 W HA -0.103 4.556 4.660 -0.001 0.000 0.270 51 W C 0.810 177.401 176.519 0.121 0.000 1.233 51 W CA 0.261 57.654 57.345 0.079 0.000 1.226 51 W CB -0.695 28.797 29.460 0.054 0.000 1.121 51 W HN 0.035 nan 8.180 nan 0.000 0.579 52 M N 1.494 121.006 119.600 -0.146 0.000 2.630 52 M HA -0.045 4.435 4.480 -0.001 0.000 0.254 52 M C 1.415 177.870 176.300 0.259 0.000 1.092 52 M CA 0.934 56.257 55.300 0.037 0.000 1.087 52 M CB -0.977 31.590 32.600 -0.056 0.000 1.453 52 M HN 0.169 nan 8.290 nan 0.000 0.509 53 E N -0.104 120.204 120.200 0.180 0.000 2.418 53 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 53 E C 1.666 178.401 176.600 0.225 0.000 1.026 53 E CA 0.450 56.970 56.400 0.200 0.000 0.862 53 E CB 0.004 29.762 29.700 0.097 0.000 0.799 53 E HN 0.610 nan 8.360 nan 0.000 0.518 54 Q N 0.518 120.447 119.800 0.215 0.000 2.297 54 Q HA -0.050 4.289 4.340 -0.001 0.000 0.204 54 Q C 0.222 176.318 176.000 0.160 0.000 0.962 54 Q CA 0.558 56.468 55.803 0.179 0.000 0.879 54 Q CB 0.249 29.098 28.738 0.185 0.000 0.947 54 Q HN 0.177 nan 8.270 nan 0.000 0.462 55 E N 0.761 121.058 120.200 0.161 0.000 2.338 55 E HA 0.204 4.553 4.350 -0.001 0.000 0.272 55 E C 0.038 176.766 176.600 0.214 0.000 1.029 55 E CA 0.028 56.438 56.400 0.016 0.000 0.872 55 E CB 1.195 30.609 29.700 -0.478 0.000 1.015 55 E HN 0.188 nan 8.360 nan 0.000 0.417 56 G N 2.767 111.662 108.800 0.159 0.000 2.537 56 G HA2 0.212 4.172 3.960 -0.001 0.000 0.297 56 G HA3 0.212 4.172 3.960 -0.001 0.000 0.297 56 G C -1.418 173.677 174.900 0.326 0.000 1.310 56 G CA -0.945 44.305 45.100 0.250 0.000 1.027 56 G HN 0.276 nan 8.290 nan 0.000 0.505 57 P HA -0.214 nan 4.420 nan 0.000 0.217 57 P C 1.253 178.692 177.300 0.232 0.000 1.151 57 P CA 1.596 64.877 63.100 0.302 0.000 0.849 57 P CB 0.226 32.045 31.700 0.198 0.000 0.787 58 E N -1.174 119.128 120.200 0.170 0.000 2.077 58 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 58 E C 2.198 178.857 176.600 0.097 0.000 0.989 58 E CA 0.737 57.210 56.400 0.123 0.000 0.800 58 E CB -0.529 29.238 29.700 0.112 0.000 0.746 58 E HN 0.172 nan 8.360 nan 0.000 0.452 59 Y N -0.319 119.943 120.300 -0.063 0.000 2.089 59 Y HA -0.239 4.310 4.550 -0.001 0.000 0.282 59 Y C 1.735 177.458 175.900 -0.295 0.000 1.139 59 Y CA 2.201 60.153 58.100 -0.246 0.000 1.123 59 Y CB -0.638 37.538 38.460 -0.473 0.000 0.980 59 Y HN 0.126 nan 8.280 nan 0.000 0.493 60 W N 0.476 121.898 121.300 0.204 0.000 2.342 60 W HA -0.184 4.476 4.660 -0.001 0.000 0.297 60 W C 2.478 178.999 176.519 0.002 0.000 1.213 60 W CA 1.259 58.666 57.345 0.104 0.000 1.251 60 W CB -0.409 29.166 29.460 0.190 0.000 1.136 60 W HN 0.180 nan 8.180 nan 0.000 0.526 61 E N 0.978 121.297 120.200 0.199 0.000 2.072 61 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 61 E C 2.109 178.708 176.600 -0.003 0.000 0.982 61 E CA 1.406 57.871 56.400 0.110 0.000 0.803 61 E CB -0.322 29.439 29.700 0.102 0.000 0.755 61 E HN 0.125 nan 8.360 nan 0.000 0.453 62 R N 0.040 120.493 120.500 -0.079 0.000 2.073 62 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 62 R C 2.045 178.179 176.300 -0.277 0.000 1.134 62 R CA 1.691 57.699 56.100 -0.154 0.000 0.952 62 R CB -0.100 30.103 30.300 -0.161 0.000 0.850 62 R HN 0.137 nan 8.270 nan 0.000 0.433 63 E N -0.245 119.673 120.200 -0.470 0.000 2.077 63 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 63 E C 1.998 178.364 176.600 -0.390 0.000 0.989 63 E CA 1.673 57.662 56.400 -0.685 0.000 0.800 63 E CB -0.435 28.551 29.700 -1.190 0.000 0.746 63 E HN 0.374 nan 8.360 nan 0.000 0.452 64 T N 2.105 116.606 114.554 -0.089 0.000 2.652 64 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 64 T C 1.785 176.453 174.700 -0.054 0.000 1.039 64 T CA 1.248 63.392 62.100 0.073 0.000 1.153 64 T CB -0.106 68.876 68.868 0.190 0.000 0.863 64 T HN 0.089 nan 8.240 nan 0.000 0.428 65 Q N 0.899 120.663 119.800 -0.059 0.000 2.124 65 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 65 Q C 2.258 178.185 176.000 -0.121 0.000 0.977 65 Q CA 1.370 57.133 55.803 -0.065 0.000 0.850 65 Q CB -0.387 28.323 28.738 -0.046 0.000 0.901 65 Q HN 0.531 nan 8.270 nan 0.000 0.429 66 K N 0.538 120.833 120.400 -0.175 0.000 2.026 66 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 66 K C 2.045 178.520 176.600 -0.208 0.000 1.048 66 K CA 1.247 57.419 56.287 -0.192 0.000 0.929 66 K CB -0.156 32.194 32.500 -0.251 0.000 0.713 66 K HN 0.121 nan 8.250 nan 0.000 0.439 67 A N 1.455 124.103 122.820 -0.288 0.000 1.908 67 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 67 A C 1.898 179.217 177.584 -0.441 0.000 1.181 67 A CA 1.855 53.633 52.037 -0.431 0.000 0.627 67 A CB -0.435 18.005 19.000 -0.934 0.000 0.818 67 A HN 0.354 nan 8.150 nan 0.000 0.445 68 K N -0.863 119.348 120.400 -0.315 0.000 2.148 68 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 68 K C 2.097 178.632 176.600 -0.108 0.000 1.050 68 K CA 0.925 57.146 56.287 -0.110 0.000 0.942 68 K CB -0.354 32.146 32.500 0.000 0.000 0.724 68 K HN 0.480 nan 8.250 nan 0.000 0.446 69 G N 1.749 110.476 108.800 -0.121 0.000 2.402 69 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 69 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 69 G C 1.339 176.167 174.900 -0.120 0.000 1.162 69 G CA 0.547 45.587 45.100 -0.100 0.000 0.777 69 G HN 0.191 nan 8.290 nan 0.000 0.539 70 N N 0.575 119.190 118.700 -0.142 0.000 2.120 70 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 70 N C 2.005 177.353 175.510 -0.270 0.000 1.024 70 N CA 1.189 54.177 53.050 -0.103 0.000 0.852 70 N CB -0.410 38.107 38.487 0.051 0.000 1.003 70 N HN 0.600 nan 8.380 nan 0.000 0.424 71 E N 0.927 120.776 120.200 -0.584 0.000 2.033 71 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 71 E C 1.505 177.991 176.600 -0.190 0.000 1.011 71 E CA 1.213 57.229 56.400 -0.640 0.000 0.815 71 E CB 0.108 29.685 29.700 -0.205 0.000 0.755 71 E HN 0.252 nan 8.360 nan 0.000 0.451 72 Q N 0.090 119.827 119.800 -0.104 0.000 2.181 72 Q HA -0.122 4.217 4.340 -0.001 0.000 0.205 72 Q C 2.260 178.230 176.000 -0.049 0.000 0.980 72 Q CA 1.216 56.992 55.803 -0.045 0.000 0.862 72 Q CB -0.362 28.354 28.738 -0.037 0.000 0.905 72 Q HN 0.180 nan 8.270 nan 0.000 0.429 73 S N -0.432 115.218 115.700 -0.084 0.000 2.387 73 S HA -0.030 4.439 4.470 -0.001 0.000 0.226 73 S C 1.576 176.084 174.600 -0.153 0.000 1.026 73 S CA 0.449 58.570 58.200 -0.132 0.000 0.972 73 S CB -0.089 62.995 63.200 -0.192 0.000 0.814 73 S HN 0.285 nan 8.310 nan 0.000 0.477 74 F N 1.796 121.693 119.950 -0.088 0.000 2.325 74 F HA 0.166 4.693 4.527 -0.001 0.000 0.299 74 F C 2.409 178.207 175.800 -0.004 0.000 1.090 74 F CA 0.650 58.643 58.000 -0.011 0.000 1.392 74 F CB -0.130 38.893 39.000 0.038 0.000 1.053 74 F HN 0.072 nan 8.300 nan 0.000 0.521 75 R N -0.398 120.180 120.500 0.131 0.000 2.152 75 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 75 R C 2.008 178.325 176.300 0.029 0.000 1.117 75 R CA 1.284 57.433 56.100 0.082 0.000 0.981 75 R CB -0.582 29.748 30.300 0.051 0.000 0.870 75 R HN 0.204 nan 8.270 nan 0.000 0.451 76 V N 1.007 120.915 119.914 -0.010 0.000 2.535 76 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 76 V C 1.359 177.399 176.094 -0.090 0.000 1.045 76 V CA 1.594 63.863 62.300 -0.051 0.000 1.058 76 V CB -0.284 31.499 31.823 -0.066 0.000 0.689 76 V HN 0.171 nan 8.190 nan 0.000 0.461 77 D N 0.481 120.827 120.400 -0.090 0.000 2.117 77 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 77 D C 2.159 178.368 176.300 -0.152 0.000 0.982 77 D CA 1.122 55.037 54.000 -0.142 0.000 0.828 77 D CB -0.290 40.443 40.800 -0.111 0.000 0.967 77 D HN 0.294 nan 8.370 nan 0.000 0.464 78 L N 0.464 121.672 121.223 -0.026 0.000 2.013 78 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 78 L C 2.600 179.428 176.870 -0.071 0.000 1.073 78 L CA 1.403 56.239 54.840 -0.006 0.000 0.753 78 L CB -0.234 41.890 42.059 0.109 0.000 0.890 78 L HN -0.009 nan 8.230 nan 0.000 0.432 79 R N -1.026 119.435 120.500 -0.065 0.000 2.075 79 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 79 R C 2.266 178.464 176.300 -0.169 0.000 1.126 79 R CA 1.786 57.840 56.100 -0.076 0.000 0.963 79 R CB -0.760 29.509 30.300 -0.051 0.000 0.858 79 R HN 0.333 nan 8.270 nan 0.000 0.435 80 T N 1.973 116.373 114.554 -0.257 0.000 2.684 80 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 80 T C 1.907 176.198 174.700 -0.682 0.000 1.036 80 T CA 1.197 63.029 62.100 -0.448 0.000 1.148 80 T CB -0.195 68.374 68.868 -0.499 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.436 81 L N 0.334 121.189 121.223 -0.614 0.000 2.083 81 L HA -0.060 4.280 4.340 -0.001 0.000 0.209 81 L C 2.468 179.197 176.870 -0.235 0.000 1.083 81 L CA 0.943 55.425 54.840 -0.596 0.000 0.752 81 L CB -0.595 40.958 42.059 -0.843 0.000 0.899 81 L HN 0.275 nan 8.230 nan 0.000 0.433 82 L N -0.514 120.611 121.223 -0.163 0.000 2.042 82 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 82 L C 2.635 179.511 176.870 0.009 0.000 1.076 82 L CA 1.560 56.383 54.840 -0.028 0.000 0.749 82 L CB -1.114 40.940 42.059 -0.008 0.000 0.893 82 L HN 0.341 nan 8.230 nan 0.000 0.432 83 G N -1.272 107.491 108.800 -0.062 0.000 2.404 83 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.215 83 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.215 83 G C 1.331 176.279 174.900 0.081 0.000 1.174 83 G CA 0.350 45.450 45.100 -0.001 0.000 0.780 83 G HN 0.196 nan 8.290 nan 0.000 0.537 84 Y N -0.053 120.152 120.300 -0.157 0.000 2.193 84 Y HA -0.083 4.467 4.550 -0.001 0.000 0.285 84 Y C 2.156 177.855 175.900 -0.335 0.000 1.166 84 Y CA 0.240 58.159 58.100 -0.302 0.000 1.181 84 Y CB -0.800 37.366 38.460 -0.491 0.000 0.976 84 Y HN 0.318 nan 8.280 nan 0.000 0.520 85 Y N -0.287 120.090 120.300 0.129 0.000 2.457 85 Y HA 0.142 4.691 4.550 -0.001 0.000 0.263 85 Y C 0.472 176.412 175.900 0.067 0.000 1.164 85 Y CA -0.537 57.622 58.100 0.098 0.000 1.274 85 Y CB -0.362 38.169 38.460 0.119 0.000 1.097 85 Y HN 0.053 nan 8.280 nan 0.000 0.523 86 N N 1.316 120.115 118.700 0.166 0.000 2.740 86 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 86 N C -0.725 174.855 175.510 0.117 0.000 1.062 86 N CA 0.721 53.839 53.050 0.114 0.000 0.704 86 N CB -1.362 37.184 38.487 0.098 0.000 0.968 86 N HN 0.526 nan 8.380 nan 0.000 0.547 87 Q N -0.197 119.676 119.800 0.122 0.000 2.222 87 Q HA 0.481 4.820 4.340 -0.001 0.000 0.252 87 Q C 0.110 176.173 176.000 0.104 0.000 0.926 87 Q CA -0.525 55.350 55.803 0.120 0.000 0.899 87 Q CB 1.164 29.971 28.738 0.116 0.000 1.250 87 Q HN 0.179 nan 8.270 nan 0.000 0.441 88 S N 1.253 117.019 115.700 0.110 0.000 2.593 88 S HA 0.006 4.476 4.470 -0.001 0.000 0.269 88 S C 0.902 175.565 174.600 0.105 0.000 1.334 88 S CA -0.513 57.740 58.200 0.087 0.000 1.015 88 S CB 0.582 63.825 63.200 0.071 0.000 0.912 88 S HN 0.645 nan 8.310 nan 0.000 0.541 89 K N 0.548 120.994 120.400 0.076 0.000 2.486 89 K HA 0.073 4.393 4.320 -0.001 0.000 0.194 89 K C 1.634 178.276 176.600 0.070 0.000 1.033 89 K CA 0.763 57.096 56.287 0.077 0.000 1.004 89 K CB -0.418 32.113 32.500 0.051 0.000 0.798 89 K HN 0.623 nan 8.250 nan 0.000 0.495 90 G N 1.996 110.829 108.800 0.056 0.000 2.394 90 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.214 90 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.214 90 G C 0.816 175.718 174.900 0.003 0.000 1.176 90 G CA 0.397 45.514 45.100 0.027 0.000 0.786 90 G HN 0.435 nan 8.290 nan 0.000 0.533 91 G N -0.305 108.491 108.800 -0.007 0.000 2.690 91 G HA2 0.341 4.301 3.960 -0.001 0.000 0.239 91 G HA3 0.341 4.301 3.960 -0.001 0.000 0.239 91 G C 0.067 174.831 174.900 -0.226 0.000 1.233 91 G CA 0.576 45.591 45.100 -0.141 0.000 0.847 91 G HN 0.449 nan 8.290 nan 0.000 0.588 92 S N -0.418 115.076 115.700 -0.343 0.000 2.578 92 S HA 0.588 5.058 4.470 -0.001 0.000 0.283 92 S C -0.546 173.732 174.600 -0.536 0.000 1.195 92 S CA -0.773 57.270 58.200 -0.262 0.000 1.050 92 S CB 0.557 63.664 63.200 -0.155 0.000 1.012 92 S HN 0.602 nan 8.310 nan 0.000 0.511 93 H N 1.091 120.159 119.070 -0.002 0.000 2.928 93 H HA 0.471 5.027 4.556 -0.001 0.000 0.371 93 H C -0.936 174.408 175.328 0.026 0.000 1.186 93 H CA -0.520 55.506 56.048 -0.036 0.000 1.134 93 H CB 1.945 31.747 29.762 0.067 0.000 1.824 93 H HN 0.568 nan 8.280 nan 0.000 0.554 94 T N 2.579 117.205 114.554 0.119 0.000 2.881 94 T HA 0.501 4.851 4.350 -0.001 0.000 0.290 94 T C 0.239 175.080 174.700 0.235 0.000 1.000 94 T CA -0.561 61.617 62.100 0.129 0.000 0.978 94 T CB 1.186 70.074 68.868 0.033 0.000 0.997 94 T HN 0.291 nan 8.240 nan 0.000 0.443 95 I N 2.879 123.596 120.570 0.245 0.000 2.433 95 I HA 0.428 4.597 4.170 -0.001 0.000 0.292 95 I C -0.173 176.028 176.117 0.140 0.000 1.001 95 I CA -0.720 60.748 61.300 0.280 0.000 1.119 95 I CB 1.926 40.140 38.000 0.356 0.000 1.289 95 I HN 0.440 nan 8.210 nan 0.000 0.438 96 Q N 4.654 124.538 119.800 0.139 0.000 2.394 96 Q HA 0.778 5.118 4.340 -0.001 0.000 0.273 96 Q C -1.512 174.502 176.000 0.024 0.000 1.089 96 Q CA -0.839 55.002 55.803 0.065 0.000 0.812 96 Q CB 3.598 32.391 28.738 0.093 0.000 1.353 96 Q HN 0.373 nan 8.270 nan 0.000 0.438 97 V N 2.477 122.369 119.914 -0.036 0.000 2.808 97 V HA 0.517 4.637 4.120 -0.001 0.000 0.308 97 V C -0.955 175.137 176.094 -0.002 0.000 1.099 97 V CA -0.632 61.592 62.300 -0.127 0.000 0.920 97 V CB 2.018 33.667 31.823 -0.291 0.000 1.014 97 V HN 0.650 nan 8.190 nan 0.000 0.425 98 I N 2.937 123.521 120.570 0.023 0.000 2.378 98 I HA 0.646 4.816 4.170 -0.001 0.000 0.291 98 I C -0.121 176.061 176.117 0.107 0.000 0.992 98 I CA -0.169 61.112 61.300 -0.031 0.000 1.154 98 I CB 1.908 39.852 38.000 -0.093 0.000 1.315 98 I HN 0.611 nan 8.210 nan 0.000 0.448 99 S N 3.943 119.745 115.700 0.170 0.000 2.571 99 S HA 0.929 5.399 4.470 -0.001 0.000 0.284 99 S C -0.503 174.378 174.600 0.468 0.000 1.128 99 S CA -0.249 58.152 58.200 0.336 0.000 0.970 99 S CB 1.620 64.962 63.200 0.236 0.000 1.039 99 S HN 1.006 nan 8.310 nan 0.000 0.485 100 G N 1.387 110.474 108.800 0.478 0.000 2.321 100 G HA2 0.501 4.460 3.960 -0.001 0.000 0.296 100 G HA3 0.501 4.460 3.960 -0.001 0.000 0.296 100 G C -1.137 173.648 174.900 -0.192 0.000 1.287 100 G CA 0.093 45.390 45.100 0.328 0.000 0.846 100 G HN 1.742 nan 8.290 nan 0.000 0.508 101 c N -1.275 117.228 118.600 -0.162 0.000 2.985 101 c HA 0.882 5.451 4.570 -0.001 0.000 0.332 101 c C -0.829 173.187 174.090 -0.124 0.000 1.164 101 c CA -1.126 55.034 56.329 -0.281 0.000 1.347 101 c CB 1.140 43.572 42.510 -0.131 0.000 1.764 101 c HN 0.915 nan 8.230 nan 0.000 0.489 102 E N 1.573 121.691 120.200 -0.136 0.000 2.171 102 E HA 0.612 4.961 4.350 -0.001 0.000 0.271 102 E C -0.443 176.152 176.600 -0.008 0.000 0.916 102 E CA -0.707 55.693 56.400 -0.000 0.000 0.774 102 E CB 2.331 32.058 29.700 0.045 0.000 1.128 102 E HN 0.865 nan 8.360 nan 0.000 0.403 103 V N -0.260 119.670 119.914 0.027 0.000 2.628 103 V HA 0.816 4.936 4.120 -0.001 0.000 0.306 103 V C 0.494 176.602 176.094 0.023 0.000 1.045 103 V CA -0.648 61.662 62.300 0.017 0.000 0.905 103 V CB 1.452 33.288 31.823 0.022 0.000 0.997 103 V HN 0.709 nan 8.190 nan 0.000 0.436 104 G N 2.398 111.201 108.800 0.005 0.000 2.553 104 G HA2 0.363 4.322 3.960 -0.001 0.000 0.278 104 G HA3 0.363 4.322 3.960 -0.001 0.000 0.278 104 G C 0.829 175.735 174.900 0.010 0.000 1.349 104 G CA 0.155 45.252 45.100 -0.004 0.000 1.037 104 G HN 0.951 nan 8.290 nan 0.000 0.508 105 S N 0.371 116.070 115.700 -0.001 0.000 2.382 105 S HA -0.145 4.325 4.470 -0.001 0.000 0.228 105 S C 2.009 176.616 174.600 0.012 0.000 1.027 105 S CA 1.807 60.014 58.200 0.012 0.000 0.991 105 S CB -0.274 62.925 63.200 -0.002 0.000 0.823 105 S HN 0.792 nan 8.310 nan 0.000 0.469 106 D N 0.337 120.737 120.400 0.001 0.000 2.312 106 D HA 0.133 4.773 4.640 -0.001 0.000 0.211 106 D C 1.277 177.573 176.300 -0.006 0.000 0.964 106 D CA 0.916 54.913 54.000 -0.004 0.000 0.877 106 D CB -0.719 40.075 40.800 -0.009 0.000 0.924 106 D HN 0.449 nan 8.370 nan 0.000 0.515 107 G N -0.222 108.578 108.800 -0.001 0.000 2.144 107 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 107 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 107 G C 0.072 174.963 174.900 -0.016 0.000 0.988 107 G CA -0.262 44.834 45.100 -0.007 0.000 0.659 107 G HN 0.416 nan 8.290 nan 0.000 0.522 108 R N -0.437 120.054 120.500 -0.015 0.000 2.428 108 R HA 0.544 4.883 4.340 -0.001 0.000 0.294 108 R C 0.210 176.497 176.300 -0.022 0.000 1.000 108 R CA -0.949 55.139 56.100 -0.021 0.000 0.960 108 R CB 1.322 31.610 30.300 -0.019 0.000 1.076 108 R HN 0.185 nan 8.270 nan 0.000 0.475 109 L N 3.955 125.160 121.223 -0.031 0.000 2.562 109 L HA -0.039 4.301 4.340 -0.001 0.000 0.271 109 L C 0.640 177.491 176.870 -0.032 0.000 1.167 109 L CA 0.807 55.624 54.840 -0.039 0.000 0.917 109 L CB 0.289 42.317 42.059 -0.052 0.000 1.187 109 L HN 0.720 nan 8.230 nan 0.000 0.482 110 L N 4.194 125.401 121.223 -0.027 0.000 2.168 110 L HA 0.213 4.553 4.340 -0.001 0.000 0.203 110 L C 0.962 177.822 176.870 -0.017 0.000 1.078 110 L CA 0.391 55.222 54.840 -0.015 0.000 0.780 110 L CB -0.004 42.052 42.059 -0.004 0.000 0.939 110 L HN 0.650 nan 8.230 nan 0.000 0.451 111 R N -1.024 119.449 120.500 -0.045 0.000 2.594 111 R HA 0.481 4.820 4.340 -0.001 0.000 0.265 111 R C -1.375 174.794 176.300 -0.219 0.000 1.070 111 R CA -0.367 55.697 56.100 -0.061 0.000 0.909 111 R CB 1.845 32.167 30.300 0.036 0.000 1.243 111 R HN -0.001 nan 8.270 nan 0.000 0.455 112 G N 2.845 111.528 108.800 -0.194 0.000 2.590 112 G HA2 0.594 4.553 3.960 -0.001 0.000 0.310 112 G HA3 0.594 4.553 3.960 -0.001 0.000 0.310 112 G C -1.773 173.032 174.900 -0.159 0.000 1.347 112 G CA -0.445 44.487 45.100 -0.279 0.000 0.963 112 G HN 0.424 nan 8.290 nan 0.000 0.494 113 Y N -0.349 120.024 120.300 0.121 0.000 2.512 113 Y HA 0.801 5.350 4.550 -0.001 0.000 0.348 113 Y C -0.293 175.714 175.900 0.179 0.000 0.990 113 Y CA -2.084 56.097 58.100 0.134 0.000 1.033 113 Y CB 2.526 41.054 38.460 0.113 0.000 1.259 113 Y HN 0.479 nan 8.280 nan 0.000 0.461 114 Q N 2.471 122.517 119.800 0.410 0.000 3.025 114 Q HA 0.313 4.653 4.340 -0.001 0.000 0.216 114 Q C -1.958 174.340 176.000 0.497 0.000 0.828 114 Q CA -0.453 55.599 55.803 0.415 0.000 0.806 114 Q CB 1.085 30.072 28.738 0.415 0.000 1.423 114 Q HN 0.801 nan 8.270 nan 0.000 0.455 115 Q N 1.777 121.822 119.800 0.407 0.000 2.375 115 Q HA 0.574 4.913 4.340 -0.001 0.000 0.271 115 Q C -1.111 175.131 176.000 0.403 0.000 1.074 115 Q CA -0.969 55.099 55.803 0.442 0.000 0.808 115 Q CB 1.903 30.821 28.738 0.300 0.000 1.327 115 Q HN 0.385 nan 8.270 nan 0.000 0.441 116 Y N 0.233 120.742 120.300 0.349 0.000 2.487 116 Y HA 0.788 5.338 4.550 -0.001 0.000 0.337 116 Y C -0.294 175.816 175.900 0.349 0.000 1.076 116 Y CA -0.617 57.705 58.100 0.371 0.000 1.115 116 Y CB 2.564 41.303 38.460 0.465 0.000 1.235 116 Y HN 0.895 nan 8.280 nan 0.000 0.468 117 A N 1.769 124.854 122.820 0.440 0.000 2.539 117 A HA 0.698 5.018 4.320 -0.001 0.000 0.296 117 A C -2.513 175.281 177.584 0.350 0.000 1.073 117 A CA -0.654 51.599 52.037 0.360 0.000 0.700 117 A CB 1.404 20.544 19.000 0.234 0.000 1.296 117 A HN 0.587 nan 8.150 nan 0.000 0.405 118 Y N 1.122 121.492 120.300 0.116 0.000 2.373 118 Y HA 0.458 5.008 4.550 -0.001 0.000 0.336 118 Y C -0.387 175.513 175.900 0.000 0.000 0.979 118 Y CA -1.119 56.982 58.100 0.002 0.000 1.080 118 Y CB 1.329 39.703 38.460 -0.144 0.000 1.190 118 Y HN 0.884 nan 8.280 nan 0.000 0.446 119 D N 4.379 124.604 120.400 -0.292 0.000 2.701 119 D HA -0.181 4.459 4.640 -0.001 0.000 0.235 119 D C 1.236 177.469 176.300 -0.112 0.000 1.155 119 D CA 2.006 55.835 54.000 -0.285 0.000 0.649 119 D CB -1.157 39.358 40.800 -0.475 0.000 1.050 119 D HN 1.277 nan 8.370 nan 0.000 0.425 120 G N -2.019 106.767 108.800 -0.023 0.000 2.184 120 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.264 120 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.264 120 G C 0.531 175.458 174.900 0.044 0.000 0.975 120 G CA 0.490 45.597 45.100 0.012 0.000 0.642 120 G HN 0.635 nan 8.290 nan 0.000 0.536 121 C N 1.295 120.635 119.300 0.067 0.000 2.411 121 C HA 0.596 5.056 4.460 -0.001 0.000 0.330 121 C C 0.329 175.435 174.990 0.193 0.000 1.224 121 C CA -1.354 57.728 59.018 0.107 0.000 1.770 121 C CB 1.380 29.170 27.740 0.084 0.000 2.297 121 C HN 0.466 nan 8.230 nan 0.000 0.507 122 D N 0.572 121.083 120.400 0.186 0.000 2.525 122 D HA -0.012 4.627 4.640 -0.001 0.000 0.235 122 D C -0.077 176.415 176.300 0.319 0.000 1.137 122 D CA 0.732 54.871 54.000 0.232 0.000 0.868 122 D CB 0.718 41.621 40.800 0.172 0.000 1.180 122 D HN 0.732 nan 8.370 nan 0.000 0.465 123 Y N 2.585 123.013 120.300 0.214 0.000 2.740 123 Y HA 0.389 4.938 4.550 -0.001 0.000 0.257 123 Y C 0.119 176.099 175.900 0.133 0.000 1.064 123 Y CA 0.118 58.338 58.100 0.200 0.000 1.351 123 Y CB 0.667 39.277 38.460 0.249 0.000 1.439 123 Y HN 0.418 nan 8.280 nan 0.000 0.488 124 I N 0.457 121.099 120.570 0.120 0.000 2.841 124 I HA 0.632 4.801 4.170 -0.001 0.000 0.298 124 I C -1.922 174.398 176.117 0.340 0.000 1.304 124 I CA -0.957 60.358 61.300 0.026 0.000 1.019 124 I CB 2.114 39.914 38.000 -0.333 0.000 1.282 124 I HN 0.173 nan 8.210 nan 0.000 0.432 125 A N 5.566 128.628 122.820 0.403 0.000 2.547 125 A HA 0.650 4.970 4.320 -0.001 0.000 0.297 125 A C -1.825 176.090 177.584 0.551 0.000 1.056 125 A CA -0.504 51.830 52.037 0.496 0.000 0.688 125 A CB 1.664 20.864 19.000 0.334 0.000 1.282 125 A HN 0.638 nan 8.150 nan 0.000 0.400 126 L N 1.810 123.325 121.223 0.486 0.000 2.426 126 L HA 0.338 4.678 4.340 -0.001 0.000 0.271 126 L C 0.091 176.990 176.870 0.048 0.000 1.169 126 L CA 0.073 54.947 54.840 0.057 0.000 0.836 126 L CB 0.216 42.218 42.059 -0.094 0.000 1.112 126 L HN 0.725 nan 8.230 nan 0.000 0.465 127 N N 2.546 121.209 118.700 -0.063 0.000 2.434 127 N HA 0.104 4.844 4.740 -0.001 0.000 0.266 127 N C 0.825 176.323 175.510 -0.021 0.000 1.223 127 N CA -0.536 52.509 53.050 -0.008 0.000 0.972 127 N CB 0.554 39.031 38.487 -0.017 0.000 1.207 127 N HN 0.567 nan 8.380 nan 0.000 0.525 128 E N 0.699 120.904 120.200 0.009 0.000 2.114 128 E HA -0.233 4.117 4.350 -0.001 0.000 0.199 128 E C 0.835 177.422 176.600 -0.022 0.000 1.008 128 E CA 1.590 57.995 56.400 0.008 0.000 0.810 128 E CB -0.351 29.358 29.700 0.016 0.000 0.739 128 E HN 0.649 nan 8.360 nan 0.000 0.456 129 D N 0.425 120.803 120.400 -0.038 0.000 2.350 129 D HA -0.146 4.494 4.640 -0.001 0.000 0.216 129 D C 1.008 177.260 176.300 -0.080 0.000 0.968 129 D CA 0.218 54.187 54.000 -0.051 0.000 0.894 129 D CB -0.445 40.326 40.800 -0.049 0.000 0.909 129 D HN 0.180 nan 8.370 nan 0.000 0.520 130 L N -1.667 119.489 121.223 -0.112 0.000 3.865 130 L HA -0.310 4.030 4.340 -0.001 0.000 0.408 130 L C 0.810 177.561 176.870 -0.199 0.000 1.209 130 L CA 0.800 55.548 54.840 -0.154 0.000 0.940 130 L CB -1.650 40.352 42.059 -0.094 0.000 1.971 130 L HN 0.220 nan 8.230 nan 0.000 0.899 131 K N -1.536 118.727 120.400 -0.228 0.000 2.603 131 K HA 0.155 4.474 4.320 -0.001 0.000 0.205 131 K C 0.775 177.206 176.600 -0.282 0.000 1.500 131 K CA 0.848 57.010 56.287 -0.210 0.000 1.059 131 K CB 1.005 33.441 32.500 -0.106 0.000 1.416 131 K HN 0.437 nan 8.250 nan 0.000 0.562 132 T N -1.617 112.768 114.554 -0.281 0.000 2.942 132 T HA 0.563 4.912 4.350 -0.001 0.000 0.289 132 T C -0.959 173.550 174.700 -0.318 0.000 1.044 132 T CA -0.799 61.168 62.100 -0.222 0.000 1.023 132 T CB 1.219 70.058 68.868 -0.047 0.000 1.123 132 T HN 0.092 nan 8.240 nan 0.000 0.512 133 W N 0.022 121.374 121.300 0.086 0.000 2.639 133 W HA 0.583 5.243 4.660 -0.001 0.000 0.347 133 W C -0.291 176.262 176.519 0.056 0.000 1.067 133 W CA -0.794 56.610 57.345 0.099 0.000 1.218 133 W CB 2.018 31.554 29.460 0.127 0.000 1.393 133 W HN 0.570 nan 8.180 nan 0.000 0.557 134 T N 2.360 117.107 114.554 0.322 0.000 2.791 134 T HA 0.606 4.956 4.350 -0.001 0.000 0.288 134 T C -0.336 174.430 174.700 0.110 0.000 0.999 134 T CA -0.460 61.743 62.100 0.172 0.000 0.952 134 T CB 0.723 69.675 68.868 0.139 0.000 0.938 134 T HN 0.485 nan 8.240 nan 0.000 0.444 135 A N 2.182 125.010 122.820 0.014 0.000 2.301 135 A HA 0.751 5.071 4.320 -0.001 0.000 0.312 135 A C 1.290 178.833 177.584 -0.069 0.000 1.182 135 A CA -0.512 51.454 52.037 -0.117 0.000 0.826 135 A CB 0.527 19.399 19.000 -0.212 0.000 1.134 135 A HN 0.953 nan 8.150 nan 0.000 0.501 136 A N 1.879 124.655 122.820 -0.074 0.000 2.021 136 A HA 0.247 4.567 4.320 -0.001 0.000 0.216 136 A C 0.758 178.356 177.584 0.024 0.000 1.163 136 A CA 1.387 53.433 52.037 0.015 0.000 0.676 136 A CB -0.225 18.826 19.000 0.086 0.000 0.818 136 A HN 0.940 nan 8.150 nan 0.000 0.453 137 D N -3.615 116.775 120.400 -0.016 0.000 2.825 137 D HA 0.181 4.821 4.640 -0.001 0.000 0.327 137 D C 0.537 176.797 176.300 -0.066 0.000 1.277 137 D CA -0.594 53.418 54.000 0.019 0.000 0.950 137 D CB -0.021 40.870 40.800 0.151 0.000 1.438 137 D HN -0.126 nan 8.370 nan 0.000 0.526 138 M N 0.436 120.009 119.600 -0.045 0.000 2.082 138 M HA -0.110 4.369 4.480 -0.001 0.000 0.258 138 M C 2.314 178.471 176.300 -0.239 0.000 1.069 138 M CA 2.294 57.522 55.300 -0.119 0.000 1.102 138 M CB -1.714 30.841 32.600 -0.075 0.000 1.336 138 M HN 0.659 nan 8.290 nan 0.000 0.404 139 A N 0.265 122.930 122.820 -0.260 0.000 1.902 139 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 139 A C 2.471 179.804 177.584 -0.417 0.000 1.181 139 A CA 2.196 53.973 52.037 -0.433 0.000 0.623 139 A CB -0.994 17.590 19.000 -0.694 0.000 0.818 139 A HN 0.501 nan 8.150 nan 0.000 0.443 140 A N -0.095 122.488 122.820 -0.395 0.000 1.978 140 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 140 A C 2.108 179.307 177.584 -0.641 0.000 1.170 140 A CA 1.547 53.108 52.037 -0.794 0.000 0.636 140 A CB -0.692 17.796 19.000 -0.853 0.000 0.810 140 A HN 0.509 nan 8.150 nan 0.000 0.448 141 L N -0.649 120.267 121.223 -0.511 0.000 2.129 141 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 141 L C 2.420 178.812 176.870 -0.796 0.000 1.087 141 L CA 1.296 55.786 54.840 -0.583 0.000 0.757 141 L CB -0.618 41.173 42.059 -0.447 0.000 0.896 141 L HN 0.420 nan 8.230 nan 0.000 0.434 142 I N -0.700 119.462 120.570 -0.679 0.000 2.202 142 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 142 I C 2.516 178.305 176.117 -0.546 0.000 1.091 142 I CA 1.550 62.472 61.300 -0.631 0.000 1.368 142 I CB -0.582 36.876 38.000 -0.903 0.000 1.058 142 I HN 0.219 nan 8.210 nan 0.000 0.410 143 T N 0.527 114.720 114.554 -0.602 0.000 2.746 143 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 143 T C 1.931 176.121 174.700 -0.849 0.000 1.039 143 T CA 1.370 63.018 62.100 -0.754 0.000 1.142 143 T CB -0.200 68.115 68.868 -0.922 0.000 0.866 143 T HN 0.275 nan 8.240 nan 0.000 0.444 144 K N -0.005 119.969 120.400 -0.710 0.000 2.032 144 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 144 K C 2.222 178.719 176.600 -0.172 0.000 1.048 144 K CA 1.527 57.526 56.287 -0.480 0.000 0.927 144 K CB -0.113 32.169 32.500 -0.363 0.000 0.712 144 K HN 0.389 nan 8.250 nan 0.000 0.441 145 H N 0.427 119.384 119.070 -0.189 0.000 2.357 145 H HA -0.083 4.473 4.556 -0.001 0.000 0.301 145 H C 1.958 177.252 175.328 -0.057 0.000 1.082 145 H CA 1.389 57.381 56.048 -0.093 0.000 1.342 145 H CB -0.193 29.503 29.762 -0.110 0.000 1.389 145 H HN 0.237 nan 8.280 nan 0.000 0.511 146 K N -0.105 120.296 120.400 0.001 0.000 2.103 146 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 146 K C 1.727 178.438 176.600 0.185 0.000 1.048 146 K CA 1.242 57.545 56.287 0.026 0.000 0.930 146 K CB -0.030 32.418 32.500 -0.087 0.000 0.716 146 K HN 0.177 nan 8.250 nan 0.000 0.444 147 W N 1.565 122.770 121.300 -0.159 0.000 2.453 147 W HA 0.034 4.693 4.660 -0.001 0.000 0.289 147 W C 1.801 178.351 176.519 0.052 0.000 1.215 147 W CA 0.445 57.691 57.345 -0.166 0.000 1.297 147 W CB -0.491 28.618 29.460 -0.586 0.000 1.113 147 W HN 0.208 nan 8.180 nan 0.000 0.551 148 E N -0.064 120.320 120.200 0.308 0.000 2.047 148 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 148 E C 1.929 178.639 176.600 0.182 0.000 0.987 148 E CA 1.257 57.830 56.400 0.289 0.000 0.799 148 E CB -0.435 29.416 29.700 0.251 0.000 0.752 148 E HN 0.272 nan 8.360 nan 0.000 0.449 149 Q N 0.040 119.925 119.800 0.142 0.000 2.364 149 Q HA -0.096 4.244 4.340 -0.001 0.000 0.209 149 Q C 1.481 177.536 176.000 0.090 0.000 0.977 149 Q CA 1.076 56.934 55.803 0.091 0.000 0.885 149 Q CB 0.113 28.891 28.738 0.067 0.000 0.941 149 Q HN 0.206 nan 8.270 nan 0.000 0.464 150 A N -0.843 122.050 122.820 0.121 0.000 2.343 150 A HA 0.380 4.699 4.320 -0.001 0.000 0.223 150 A C 1.276 178.905 177.584 0.074 0.000 1.214 150 A CA 0.524 52.614 52.037 0.088 0.000 0.900 150 A CB 0.114 19.170 19.000 0.093 0.000 0.942 150 A HN 0.475 nan 8.150 nan 0.000 0.507 151 G N 0.461 109.327 108.800 0.111 0.000 2.246 151 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.273 151 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.273 151 G C 0.553 175.505 174.900 0.086 0.000 1.055 151 G CA 0.954 46.112 45.100 0.097 0.000 0.851 151 G HN 0.560 nan 8.290 nan 0.000 0.500 152 E N 0.241 120.513 120.200 0.121 0.000 2.106 152 E HA 0.143 4.493 4.350 -0.001 0.000 0.192 152 E C 2.712 179.403 176.600 0.151 0.000 0.984 152 E CA 2.156 58.583 56.400 0.045 0.000 0.806 152 E CB -0.548 29.017 29.700 -0.225 0.000 0.750 152 E HN 0.999 nan 8.360 nan 0.000 0.458 153 A N 0.663 123.624 122.820 0.236 0.000 2.024 153 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 153 A C 2.174 179.725 177.584 -0.055 0.000 1.164 153 A CA 1.763 53.757 52.037 -0.072 0.000 0.643 153 A CB -0.614 18.219 19.000 -0.279 0.000 0.806 153 A HN 0.448 nan 8.150 nan 0.000 0.451 154 E N -0.440 119.761 120.200 0.001 0.000 2.028 154 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 154 E C 2.308 178.914 176.600 0.009 0.000 0.988 154 E CA 0.957 57.356 56.400 -0.001 0.000 0.799 154 E CB -0.170 29.537 29.700 0.012 0.000 0.755 154 E HN 0.587 nan 8.360 nan 0.000 0.447 155 R N 0.303 120.812 120.500 0.014 0.000 2.103 155 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 155 R C 2.513 178.842 176.300 0.049 0.000 1.142 155 R CA 1.413 57.524 56.100 0.019 0.000 0.960 155 R CB -0.235 30.057 30.300 -0.013 0.000 0.858 155 R HN 0.245 nan 8.270 nan 0.000 0.439 156 L N -0.268 120.978 121.223 0.039 0.000 2.056 156 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 156 L C 2.804 179.730 176.870 0.093 0.000 1.078 156 L CA 1.275 56.165 54.840 0.084 0.000 0.749 156 L CB -0.344 41.746 42.059 0.052 0.000 0.901 156 L HN 0.217 nan 8.230 nan 0.000 0.433 157 R N -0.042 120.470 120.500 0.019 0.000 2.105 157 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 157 R C 2.250 178.564 176.300 0.022 0.000 1.135 157 R CA 1.494 57.593 56.100 -0.000 0.000 0.967 157 R CB -0.214 30.068 30.300 -0.031 0.000 0.861 157 R HN 0.385 nan 8.270 nan 0.000 0.442 158 A N -0.315 122.532 122.820 0.045 0.000 1.898 158 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 158 A C 1.969 179.598 177.584 0.075 0.000 1.181 158 A CA 1.281 53.347 52.037 0.048 0.000 0.620 158 A CB -0.813 18.219 19.000 0.053 0.000 0.819 158 A HN 0.589 nan 8.150 nan 0.000 0.442 159 Y N 0.663 120.972 120.300 0.014 0.000 2.114 159 Y HA -0.160 4.389 4.550 -0.001 0.000 0.284 159 Y C 1.979 177.905 175.900 0.043 0.000 1.143 159 Y CA 1.890 60.013 58.100 0.038 0.000 1.135 159 Y CB -0.438 38.045 38.460 0.039 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.104 121.324 121.223 -0.005 0.000 1.989 160 L HA -0.250 4.089 4.340 -0.001 0.000 0.211 160 L C 2.309 179.095 176.870 -0.140 0.000 1.071 160 L CA 2.150 56.929 54.840 -0.102 0.000 0.749 160 L CB -0.607 41.458 42.059 0.009 0.000 0.890 160 L HN 0.296 nan 8.230 nan 0.000 0.431 161 E N -0.614 119.535 120.200 -0.084 0.000 2.299 161 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 161 E C 1.828 178.377 176.600 -0.085 0.000 0.998 161 E CA 0.591 56.946 56.400 -0.076 0.000 0.851 161 E CB 0.060 29.730 29.700 -0.049 0.000 0.795 161 E HN 0.552 nan 8.360 nan 0.000 0.492 162 G N 0.644 109.388 108.800 -0.094 0.000 2.543 162 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.221 162 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.221 162 G C 1.435 176.265 174.900 -0.116 0.000 1.902 162 G CA 0.521 45.570 45.100 -0.085 0.000 0.838 162 G HN 0.056 nan 8.290 nan 0.000 0.650 163 T N 0.493 114.988 114.554 -0.099 0.000 2.653 163 T HA -0.283 4.066 4.350 -0.001 0.000 0.268 163 T C 2.292 176.964 174.700 -0.047 0.000 1.035 163 T CA 1.595 63.681 62.100 -0.022 0.000 1.154 163 T CB -0.817 68.136 68.868 0.141 0.000 0.862 163 T HN 0.347 nan 8.240 nan 0.000 0.441 164 c N 1.114 119.450 118.600 -0.440 0.000 2.413 164 c HA -0.077 4.492 4.570 -0.001 0.000 0.277 164 c C 2.833 176.894 174.090 -0.048 0.000 1.228 164 c CA 0.805 56.945 56.329 -0.316 0.000 1.731 164 c CB -1.265 40.935 42.510 -0.515 0.000 2.042 164 c HN 0.436 nan 8.230 nan 0.000 0.468 165 V N 0.618 120.472 119.914 -0.100 0.000 2.407 165 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 165 V C 2.323 178.376 176.094 -0.069 0.000 1.055 165 V CA 2.391 64.655 62.300 -0.060 0.000 1.049 165 V CB -0.816 30.962 31.823 -0.074 0.000 0.662 165 V HN 0.614 nan 8.190 nan 0.000 0.455 166 E N -1.116 119.016 120.200 -0.112 0.000 2.072 166 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 166 E C 2.040 178.483 176.600 -0.262 0.000 0.985 166 E CA 1.630 57.902 56.400 -0.214 0.000 0.801 166 E CB -0.217 29.296 29.700 -0.311 0.000 0.750 166 E HN 0.712 nan 8.360 nan 0.000 0.452 167 W N 0.642 121.819 121.300 -0.206 0.000 2.388 167 W HA -0.114 4.545 4.660 -0.001 0.000 0.294 167 W C 2.162 178.347 176.519 -0.557 0.000 1.212 167 W CA 0.017 57.120 57.345 -0.403 0.000 1.271 167 W CB -0.256 29.078 29.460 -0.210 0.000 1.126 167 W HN 0.131 nan 8.180 nan 0.000 0.535 168 L N 1.183 122.432 121.223 0.043 0.000 2.079 168 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 168 L C 2.262 179.106 176.870 -0.043 0.000 1.081 168 L CA 1.877 56.769 54.840 0.087 0.000 0.752 168 L CB -0.776 41.352 42.059 0.115 0.000 0.896 168 L HN -0.057 nan 8.230 nan 0.000 0.433 169 R N -0.790 119.651 120.500 -0.099 0.000 2.081 169 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 169 R C 2.464 178.672 176.300 -0.152 0.000 1.131 169 R CA 1.595 57.621 56.100 -0.124 0.000 0.960 169 R CB -0.406 29.817 30.300 -0.129 0.000 0.856 169 R HN 0.402 nan 8.270 nan 0.000 0.436 170 R N -0.017 120.352 120.500 -0.219 0.000 2.092 170 R HA -0.159 4.181 4.340 -0.001 0.000 0.231 170 R C 1.729 177.991 176.300 -0.063 0.000 1.119 170 R CA 1.429 57.415 56.100 -0.189 0.000 0.970 170 R CB -0.131 30.009 30.300 -0.266 0.000 0.864 170 R HN 0.171 nan 8.270 nan 0.000 0.440 171 Y N 0.820 121.145 120.300 0.041 0.000 2.133 171 Y HA -0.131 4.418 4.550 -0.001 0.000 0.287 171 Y C 2.161 177.858 175.900 -0.338 0.000 1.134 171 Y CA 0.915 58.983 58.100 -0.052 0.000 1.133 171 Y CB -0.816 37.602 38.460 -0.069 0.000 0.987 171 Y HN 0.001 nan 8.280 nan 0.000 0.502 172 L N 0.056 121.191 121.223 -0.147 0.000 2.127 172 L HA -0.242 4.098 4.340 -0.001 0.000 0.211 172 L C 2.546 179.254 176.870 -0.269 0.000 1.089 172 L CA 1.603 56.266 54.840 -0.295 0.000 0.757 172 L CB -0.500 41.383 42.059 -0.293 0.000 0.899 172 L HN 0.165 nan 8.230 nan 0.000 0.434 173 K N 0.278 120.571 120.400 -0.177 0.000 2.007 173 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 173 K C 1.888 178.410 176.600 -0.130 0.000 1.047 173 K CA 1.589 57.795 56.287 -0.134 0.000 0.937 173 K CB -0.004 32.439 32.500 -0.094 0.000 0.718 173 K HN 0.194 nan 8.250 nan 0.000 0.438 174 N N -0.282 118.366 118.700 -0.086 0.000 2.289 174 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 174 N C 0.934 176.361 175.510 -0.138 0.000 1.016 174 N CA 1.290 54.337 53.050 -0.004 0.000 0.872 174 N CB 0.109 38.720 38.487 0.206 0.000 0.973 174 N HN 0.364 nan 8.380 nan 0.000 0.433 175 G N -0.308 108.144 108.800 -0.580 0.000 4.250 175 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.295 175 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.295 175 G C 0.935 175.423 174.900 -0.687 0.000 1.081 175 G CA -0.305 44.169 45.100 -1.044 0.000 0.854 175 G HN 0.262 nan 8.290 nan 0.000 0.524 176 N N 1.572 120.043 118.700 -0.381 0.000 2.104 176 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 176 N C 2.162 177.572 175.510 -0.167 0.000 1.024 176 N CA 1.621 54.523 53.050 -0.247 0.000 0.853 176 N CB -0.477 37.914 38.487 -0.160 0.000 1.008 176 N HN 0.184 nan 8.380 nan 0.000 0.424 177 A N 0.026 122.764 122.820 -0.137 0.000 1.978 177 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 177 A C 2.281 179.829 177.584 -0.060 0.000 1.170 177 A CA 2.150 54.146 52.037 -0.068 0.000 0.636 177 A CB -0.883 18.095 19.000 -0.036 0.000 0.810 177 A HN 0.536 nan 8.150 nan 0.000 0.448 178 T N -0.454 114.028 114.554 -0.121 0.000 2.925 178 T HA 0.141 4.490 4.350 -0.001 0.000 0.245 178 T C 1.780 176.426 174.700 -0.091 0.000 1.025 178 T CA 0.955 63.003 62.100 -0.087 0.000 1.149 178 T CB -0.271 68.581 68.868 -0.026 0.000 0.866 178 T HN 0.309 nan 8.240 nan 0.000 0.437 179 L N 0.801 121.931 121.223 -0.155 0.000 2.141 179 L HA 0.128 4.467 4.340 -0.001 0.000 0.209 179 L C 1.795 178.739 176.870 0.125 0.000 1.094 179 L CA 1.001 55.831 54.840 -0.015 0.000 0.763 179 L CB -0.403 41.536 42.059 -0.200 0.000 0.908 179 L HN 0.208 nan 8.230 nan 0.000 0.437 180 L N -0.190 121.056 121.223 0.038 0.000 2.628 180 L HA 0.123 4.462 4.340 -0.001 0.000 0.229 180 L C 1.375 178.328 176.870 0.138 0.000 1.137 180 L CA -0.286 54.614 54.840 0.101 0.000 0.909 180 L CB -0.366 41.706 42.059 0.022 0.000 1.137 180 L HN 0.297 nan 8.230 nan 0.000 0.470 181 R N -0.478 120.117 120.500 0.158 0.000 2.652 181 R HA 0.377 4.717 4.340 -0.001 0.000 0.272 181 R C -0.622 175.847 176.300 0.283 0.000 1.162 181 R CA -0.188 56.014 56.100 0.170 0.000 1.199 181 R CB 0.501 30.871 30.300 0.117 0.000 1.166 181 R HN -0.195 nan 8.270 nan 0.000 0.597 182 T N 0.650 115.362 114.554 0.263 0.000 3.548 182 T HA 0.171 4.520 4.350 -0.001 0.000 0.329 182 T C -1.901 172.979 174.700 0.300 0.000 0.960 182 T CA -0.732 61.556 62.100 0.315 0.000 1.041 182 T CB 1.132 70.129 68.868 0.214 0.000 1.065 182 T HN 0.541 nan 8.240 nan 0.000 0.459 183 D N 2.516 123.147 120.400 0.384 0.000 2.280 183 D HA 0.391 5.031 4.640 -0.001 0.000 0.236 183 D C 0.043 176.518 176.300 0.291 0.000 1.082 183 D CA -0.217 53.959 54.000 0.294 0.000 0.834 183 D CB 1.557 42.526 40.800 0.280 0.000 1.100 183 D HN 0.339 nan 8.370 nan 0.000 0.486 184 S N 3.379 119.204 115.700 0.207 0.000 2.564 184 S HA 0.312 4.782 4.470 -0.001 0.000 0.278 184 S C -2.033 172.618 174.600 0.086 0.000 1.333 184 S CA -0.990 57.297 58.200 0.145 0.000 1.048 184 S CB 0.866 64.144 63.200 0.129 0.000 0.900 184 S HN 0.380 nan 8.310 nan 0.000 0.505 185 P HA 0.247 nan 4.420 nan 0.000 0.277 185 P C -1.185 176.170 177.300 0.093 0.000 1.240 185 P CA -0.566 62.583 63.100 0.083 0.000 0.798 185 P CB 0.614 32.241 31.700 -0.122 0.000 0.979 186 K N 1.348 121.841 120.400 0.153 0.000 2.307 186 K HA 0.656 4.975 4.320 -0.001 0.000 0.263 186 K C -0.313 176.394 176.600 0.177 0.000 0.973 186 K CA -0.631 55.739 56.287 0.139 0.000 0.846 186 K CB 2.166 34.751 32.500 0.141 0.000 1.100 186 K HN 0.511 nan 8.250 nan 0.000 0.438 187 A N 3.205 126.105 122.820 0.134 0.000 2.330 187 A HA 0.687 5.007 4.320 -0.001 0.000 0.329 187 A C -0.831 176.869 177.584 0.194 0.000 1.135 187 A CA -0.610 51.501 52.037 0.123 0.000 0.817 187 A CB 0.894 19.908 19.000 0.024 0.000 1.269 187 A HN 0.958 nan 8.150 nan 0.000 0.469 188 H N -1.439 117.739 119.070 0.181 0.000 3.068 188 H HA 0.565 5.121 4.556 -0.001 0.000 0.342 188 H C -2.256 173.250 175.328 0.297 0.000 1.284 188 H CA -0.741 55.411 56.048 0.173 0.000 1.181 188 H CB 0.627 30.457 29.762 0.113 0.000 1.898 188 H HN 0.442 nan 8.280 nan 0.000 0.540 189 V N 2.480 122.636 119.914 0.404 0.000 2.398 189 V HA 0.360 4.480 4.120 -0.001 0.000 0.286 189 V C 0.594 177.026 176.094 0.563 0.000 1.026 189 V CA -0.313 62.280 62.300 0.489 0.000 0.868 189 V CB 1.391 33.527 31.823 0.521 0.000 0.982 189 V HN 0.954 nan 8.190 nan 0.000 0.443 190 T N 0.896 115.764 114.554 0.523 0.000 2.895 190 T HA 0.497 4.847 4.350 -0.001 0.000 0.283 190 T C -0.515 174.192 174.700 0.012 0.000 1.014 190 T CA -0.596 61.697 62.100 0.321 0.000 1.037 190 T CB 1.390 70.474 68.868 0.360 0.000 1.006 190 T HN 0.733 nan 8.240 nan 0.000 0.468 191 H N 1.480 120.296 119.070 -0.424 0.000 2.463 191 H HA 0.384 4.940 4.556 -0.001 0.000 0.332 191 H C -0.725 174.040 175.328 -0.938 0.000 1.127 191 H CA -0.755 54.850 56.048 -0.738 0.000 1.238 191 H CB 0.820 30.026 29.762 -0.926 0.000 1.478 191 H HN 0.683 nan 8.280 nan 0.000 0.499 192 H N 2.098 120.856 119.070 -0.520 0.000 2.947 192 H HA 0.142 4.698 4.556 -0.001 0.000 0.354 192 H C -0.588 174.455 175.328 -0.476 0.000 1.085 192 H CA -0.702 55.114 56.048 -0.386 0.000 1.253 192 H CB 1.913 31.541 29.762 -0.224 0.000 1.757 192 H HN 0.550 nan 8.280 nan 0.000 0.523 193 S N 2.735 118.282 115.700 -0.256 0.000 2.645 193 S HA 0.665 5.134 4.470 -0.001 0.000 0.266 193 S C 0.561 175.079 174.600 -0.137 0.000 1.258 193 S CA -0.787 57.277 58.200 -0.226 0.000 0.990 193 S CB 1.267 64.370 63.200 -0.161 0.000 0.967 193 S HN 0.752 nan 8.310 nan 0.000 0.556 194 R N -1.086 119.341 120.500 -0.121 0.000 2.829 194 R HA 0.386 4.725 4.340 -0.001 0.000 0.283 194 R C -3.702 172.553 176.300 -0.075 0.000 1.013 194 R CA -1.566 54.480 56.100 -0.091 0.000 0.848 194 R CB -0.581 29.660 30.300 -0.098 0.000 1.291 194 R HN 0.307 nan 8.270 nan 0.000 0.496 195 P HA 0.002 nan 4.420 nan 0.000 0.269 195 P C -0.609 176.662 177.300 -0.048 0.000 1.217 195 P CA 0.315 63.387 63.100 -0.047 0.000 0.783 195 P CB 0.346 32.022 31.700 -0.039 0.000 0.898 196 E N 0.805 120.982 120.200 -0.038 0.000 2.637 196 E HA -0.319 4.031 4.350 -0.001 0.000 0.265 196 E C -0.766 175.812 176.600 -0.037 0.000 1.073 196 E CA 0.394 56.774 56.400 -0.033 0.000 0.778 196 E CB -1.433 28.247 29.700 -0.033 0.000 1.362 196 E HN 0.604 nan 8.360 nan 0.000 0.413 197 D N -0.282 120.095 120.400 -0.039 0.000 2.697 197 D HA -0.198 4.441 4.640 -0.001 0.000 0.235 197 D C -0.228 176.040 176.300 -0.053 0.000 1.167 197 D CA 1.313 55.290 54.000 -0.039 0.000 0.656 197 D CB -0.239 40.548 40.800 -0.021 0.000 1.025 197 D HN 0.238 nan 8.370 nan 0.000 0.419 198 K N -0.479 119.874 120.400 -0.077 0.000 2.350 198 K HA 0.755 5.074 4.320 -0.001 0.000 0.241 198 K C 0.290 176.802 176.600 -0.148 0.000 0.994 198 K CA -0.810 55.415 56.287 -0.103 0.000 0.839 198 K CB 2.665 35.106 32.500 -0.099 0.000 1.244 198 K HN 0.035 nan 8.250 nan 0.000 0.443 199 V N -2.195 117.605 119.914 -0.190 0.000 3.114 199 V HA 0.596 4.715 4.120 -0.001 0.000 0.308 199 V C -0.483 175.454 176.094 -0.262 0.000 1.168 199 V CA -0.869 61.269 62.300 -0.269 0.000 1.015 199 V CB 1.937 33.560 31.823 -0.332 0.000 1.050 199 V HN 0.648 nan 8.190 nan 0.000 0.433 200 T N 4.016 118.425 114.554 -0.241 0.000 2.788 200 T HA 0.623 4.972 4.350 -0.001 0.000 0.296 200 T C -0.409 174.216 174.700 -0.126 0.000 1.009 200 T CA -0.139 61.858 62.100 -0.171 0.000 0.949 200 T CB 0.498 69.311 68.868 -0.092 0.000 0.946 200 T HN 0.561 nan 8.240 nan 0.000 0.453 201 L N 3.910 124.983 121.223 -0.250 0.000 2.264 201 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 201 L C 0.594 177.479 176.870 0.025 0.000 1.044 201 L CA -0.606 54.129 54.840 -0.175 0.000 0.807 201 L CB 1.036 42.776 42.059 -0.533 0.000 1.192 201 L HN 0.318 nan 8.230 nan 0.000 0.425 202 R N 2.822 123.503 120.500 0.302 0.000 2.360 202 R HA 0.363 4.703 4.340 -0.001 0.000 0.318 202 R C -1.254 175.315 176.300 0.447 0.000 0.950 202 R CA -0.494 55.794 56.100 0.314 0.000 0.837 202 R CB 1.585 31.918 30.300 0.054 0.000 1.165 202 R HN 0.651 nan 8.270 nan 0.000 0.458 203 c N 6.160 125.037 118.600 0.462 0.000 2.415 203 c HA 0.462 5.032 4.570 -0.001 0.000 0.369 203 c C -0.857 173.253 174.090 0.034 0.000 1.279 203 c CA -0.525 55.910 56.329 0.176 0.000 1.886 203 c CB -0.532 41.853 42.510 -0.208 0.000 2.468 203 c HN 0.818 nan 8.230 nan 0.000 0.553 204 W N 4.203 125.449 121.300 -0.091 0.000 2.573 204 W HA 0.614 5.273 4.660 -0.001 0.000 0.326 204 W C -0.114 176.365 176.519 -0.067 0.000 1.049 204 W CA -0.387 56.898 57.345 -0.100 0.000 1.220 204 W CB 1.417 30.591 29.460 -0.477 0.000 1.373 204 W HN 0.885 nan 8.180 nan 0.000 0.507 205 A N 4.680 127.693 122.820 0.321 0.000 2.330 205 A HA 0.922 5.241 4.320 -0.001 0.000 0.313 205 A C -1.316 176.569 177.584 0.502 0.000 1.124 205 A CA -0.570 51.647 52.037 0.300 0.000 0.774 205 A CB 0.593 19.683 19.000 0.151 0.000 1.198 205 A HN 0.686 nan 8.150 nan 0.000 0.465 206 L N 1.131 122.611 121.223 0.429 0.000 2.350 206 L HA 0.754 5.093 4.340 -0.001 0.000 0.260 206 L C 1.080 178.107 176.870 0.262 0.000 1.015 206 L CA -0.479 54.564 54.840 0.338 0.000 0.821 206 L CB 1.996 44.220 42.059 0.276 0.000 1.370 206 L HN 1.211 nan 8.230 nan 0.000 0.416 207 G N 1.414 110.268 108.800 0.090 0.000 2.273 207 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.280 207 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.280 207 G C -0.382 174.592 174.900 0.124 0.000 1.047 207 G CA 0.755 45.888 45.100 0.055 0.000 0.869 207 G HN 0.566 nan 8.290 nan 0.000 0.502 208 F N -1.901 118.123 119.950 0.124 0.000 2.497 208 F HA 0.906 5.432 4.527 -0.001 0.000 0.331 208 F C -0.274 175.748 175.800 0.369 0.000 1.060 208 F CA -2.815 55.238 58.000 0.089 0.000 0.989 208 F CB 1.349 40.180 39.000 -0.281 0.000 1.245 208 F HN 0.188 nan 8.300 nan 0.000 0.486 209 Y N 1.656 122.268 120.300 0.520 0.000 2.474 209 Y HA 0.417 4.967 4.550 -0.001 0.000 0.326 209 Y C -2.940 173.270 175.900 0.518 0.000 1.160 209 Y CA -2.171 56.242 58.100 0.522 0.000 1.056 209 Y CB 2.141 40.817 38.460 0.360 0.000 1.330 209 Y HN 0.535 nan 8.280 nan 0.000 0.447 210 P HA 0.161 nan 4.420 nan 0.000 0.275 210 P C -0.036 177.217 177.300 -0.080 0.000 1.270 210 P CA 0.545 63.221 63.100 -0.707 0.000 0.791 210 P CB 0.860 32.224 31.700 -0.560 0.000 1.089 211 A N -0.596 121.952 122.820 -0.452 0.000 2.070 211 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 211 A C 0.955 178.525 177.584 -0.023 0.000 1.159 211 A CA 1.145 52.880 52.037 -0.504 0.000 0.656 211 A CB -1.293 16.948 19.000 -1.266 0.000 0.800 211 A HN 0.576 nan 8.150 nan 0.000 0.453 212 D N -0.699 119.667 120.400 -0.058 0.000 2.390 212 D HA 0.501 5.141 4.640 -0.001 0.000 0.249 212 D C -0.452 175.855 176.300 0.011 0.000 1.144 212 D CA 0.360 54.333 54.000 -0.045 0.000 0.880 212 D CB 0.368 41.105 40.800 -0.105 0.000 1.182 212 D HN 0.287 nan 8.370 nan 0.000 0.451 213 I N 1.482 122.038 120.570 -0.023 0.000 3.066 213 I HA 0.359 4.529 4.170 -0.001 0.000 0.307 213 I C -1.403 174.691 176.117 -0.038 0.000 1.366 213 I CA -0.404 60.857 61.300 -0.064 0.000 0.972 213 I CB 2.330 40.084 38.000 -0.410 0.000 1.307 213 I HN 0.255 nan 8.210 nan 0.000 0.470 214 T N 5.407 119.973 114.554 0.020 0.000 2.928 214 T HA 0.562 4.912 4.350 -0.001 0.000 0.296 214 T C -1.076 173.707 174.700 0.138 0.000 1.000 214 T CA -0.348 61.803 62.100 0.086 0.000 0.989 214 T CB 1.256 70.189 68.868 0.108 0.000 1.005 214 T HN 0.280 nan 8.240 nan 0.000 0.442 215 L N 3.926 125.187 121.223 0.063 0.000 2.356 215 L HA 0.723 5.062 4.340 -0.001 0.000 0.277 215 L C 0.131 177.029 176.870 0.047 0.000 0.996 215 L CA -0.653 54.192 54.840 0.008 0.000 0.822 215 L CB 1.906 43.935 42.059 -0.050 0.000 1.256 215 L HN 0.771 nan 8.230 nan 0.000 0.413 216 T N -1.898 112.685 114.554 0.049 0.000 2.909 216 T HA 0.530 4.879 4.350 -0.001 0.000 0.299 216 T C -1.203 173.524 174.700 0.045 0.000 1.073 216 T CA -0.715 61.458 62.100 0.122 0.000 0.999 216 T CB 1.351 70.358 68.868 0.231 0.000 1.098 216 T HN 0.359 nan 8.240 nan 0.000 0.477 217 W N 1.017 122.431 121.300 0.189 0.000 2.551 217 W HA 0.623 5.282 4.660 -0.000 0.000 0.330 217 W C 0.201 176.865 176.519 0.243 0.000 1.063 217 W CA -0.487 56.984 57.345 0.210 0.000 1.222 217 W CB 1.830 31.404 29.460 0.191 0.000 1.349 217 W HN 0.652 nan 8.180 nan 0.000 0.536 218 Q N 2.210 122.348 119.800 0.563 0.000 2.389 218 Q HA 0.367 4.707 4.340 -0.001 0.000 0.277 218 Q C -1.244 174.920 176.000 0.273 0.000 1.082 218 Q CA -1.307 54.724 55.803 0.380 0.000 0.810 218 Q CB 2.616 31.566 28.738 0.353 0.000 1.374 218 Q HN 0.310 nan 8.270 nan 0.000 0.422 219 L N 3.555 124.845 121.223 0.112 0.000 2.556 219 L HA 0.315 4.655 4.340 -0.001 0.000 0.245 219 L C -0.997 175.857 176.870 -0.026 0.000 1.174 219 L CA 0.008 54.775 54.840 -0.121 0.000 1.117 219 L CB -0.736 41.246 42.059 -0.128 0.000 1.409 219 L HN 0.565 nan 8.230 nan 0.000 0.411 220 N N 3.308 122.031 118.700 0.040 0.000 2.642 220 N HA -0.203 4.537 4.740 -0.001 0.000 0.269 220 N C 0.934 176.482 175.510 0.064 0.000 1.073 220 N CA 1.193 54.286 53.050 0.071 0.000 0.748 220 N CB -1.060 37.464 38.487 0.060 0.000 0.894 220 N HN 0.971 nan 8.380 nan 0.000 0.548 221 G N -0.528 108.321 108.800 0.082 0.000 2.905 221 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.199 221 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.199 221 G C -0.220 174.709 174.900 0.049 0.000 1.370 221 G CA 0.139 45.269 45.100 0.051 0.000 0.966 221 G HN 0.562 nan 8.290 nan 0.000 0.522 222 E N 1.795 122.029 120.200 0.057 0.000 2.313 222 E HA 0.450 4.799 4.350 -0.001 0.000 0.276 222 E C -0.450 176.212 176.600 0.103 0.000 1.031 222 E CA -0.305 56.132 56.400 0.062 0.000 0.857 222 E CB 0.460 30.191 29.700 0.051 0.000 1.040 222 E HN 0.441 nan 8.360 nan 0.000 0.408 223 E N 4.839 125.096 120.200 0.095 0.000 2.052 223 E HA 0.123 4.472 4.350 -0.001 0.000 0.283 223 E C -0.472 176.212 176.600 0.140 0.000 1.071 223 E CA -0.260 56.220 56.400 0.134 0.000 0.851 223 E CB 0.664 30.422 29.700 0.097 0.000 1.066 223 E HN 0.472 nan 8.360 nan 0.000 0.396 224 L N 5.335 126.677 121.223 0.197 0.000 2.415 224 L HA 0.126 4.466 4.340 -0.001 0.000 0.269 224 L C 1.088 178.056 176.870 0.162 0.000 1.244 224 L CA 0.010 54.958 54.840 0.179 0.000 1.113 224 L CB -0.624 41.573 42.059 0.229 0.000 1.352 224 L HN 0.612 nan 8.230 nan 0.000 0.433 225 I N 0.809 121.446 120.570 0.111 0.000 2.296 225 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 225 I C 2.541 178.700 176.117 0.069 0.000 1.087 225 I CA 0.802 62.155 61.300 0.088 0.000 1.393 225 I CB -0.142 37.892 38.000 0.057 0.000 1.093 225 I HN 0.684 nan 8.210 nan 0.000 0.421 226 Q N 1.440 121.273 119.800 0.055 0.000 2.181 226 Q HA -0.233 4.107 4.340 -0.001 0.000 0.205 226 Q C 0.110 176.133 176.000 0.040 0.000 0.980 226 Q CA 1.932 57.759 55.803 0.039 0.000 0.862 226 Q CB -0.009 28.748 28.738 0.032 0.000 0.905 226 Q HN 0.540 nan 8.270 nan 0.000 0.429 227 D N 0.309 120.741 120.400 0.053 0.000 2.738 227 D HA 0.225 4.864 4.640 -0.001 0.000 0.246 227 D C -0.528 175.798 176.300 0.044 0.000 1.270 227 D CA 0.092 54.116 54.000 0.040 0.000 0.833 227 D CB 0.421 41.244 40.800 0.038 0.000 1.040 227 D HN 0.165 nan 8.370 nan 0.000 0.487 228 M N 1.107 120.748 119.600 0.069 0.000 2.327 228 M HA 0.286 4.766 4.480 -0.001 0.000 0.298 228 M C -1.530 174.824 176.300 0.091 0.000 1.065 228 M CA -0.621 54.741 55.300 0.103 0.000 0.916 228 M CB 2.520 35.232 32.600 0.187 0.000 1.630 228 M HN -0.111 nan 8.290 nan 0.000 0.442 229 E N 6.186 126.456 120.200 0.116 0.000 2.204 229 E HA 0.757 5.107 4.350 -0.001 0.000 0.276 229 E C -1.875 174.772 176.600 0.078 0.000 0.974 229 E CA -0.698 55.764 56.400 0.104 0.000 0.815 229 E CB 1.473 31.271 29.700 0.163 0.000 1.119 229 E HN 0.778 nan 8.360 nan 0.000 0.393 230 L N 1.173 122.297 121.223 -0.166 0.000 2.582 230 L HA 0.632 4.972 4.340 -0.001 0.000 0.257 230 L C -0.931 175.548 176.870 -0.652 0.000 0.974 230 L CA -1.187 53.357 54.840 -0.493 0.000 0.851 230 L CB 1.257 43.180 42.059 -0.226 0.000 1.424 230 L HN 0.362 nan 8.230 nan 0.000 0.412 231 V N -1.784 117.531 119.914 -0.999 0.000 2.837 231 V HA 0.545 4.664 4.120 -0.001 0.000 0.310 231 V C 0.161 176.033 176.094 -0.370 0.000 1.059 231 V CA -0.656 61.242 62.300 -0.669 0.000 1.004 231 V CB 1.428 32.776 31.823 -0.791 0.000 1.045 231 V HN 0.908 nan 8.190 nan 0.000 0.465 232 E N 1.111 121.181 120.200 -0.218 0.000 2.392 232 E HA 0.213 4.563 4.350 -0.001 0.000 0.264 232 E C 0.005 176.563 176.600 -0.071 0.000 1.024 232 E CA -0.140 56.189 56.400 -0.118 0.000 0.903 232 E CB 0.616 30.270 29.700 -0.077 0.000 0.963 232 E HN 0.836 nan 8.360 nan 0.000 0.432 233 T N 4.023 118.571 114.554 -0.010 0.000 2.933 233 T HA 0.014 4.363 4.350 -0.001 0.000 0.306 233 T C 0.223 175.001 174.700 0.129 0.000 1.045 233 T CA 0.413 62.571 62.100 0.097 0.000 1.143 233 T CB 0.057 68.998 68.868 0.120 0.000 1.003 233 T HN 0.432 nan 8.240 nan 0.000 0.540 234 R N 2.802 123.423 120.500 0.202 0.000 2.744 234 R HA 0.558 4.898 4.340 -0.001 0.000 0.279 234 R C -3.281 173.165 176.300 0.243 0.000 0.977 234 R CA -2.501 53.723 56.100 0.206 0.000 0.906 234 R CB 1.353 31.719 30.300 0.110 0.000 1.197 234 R HN 0.282 nan 8.270 nan 0.000 0.463 235 P HA 0.061 nan 4.420 nan 0.000 0.271 235 P C -0.343 176.869 177.300 -0.147 0.000 1.216 235 P CA -0.179 62.804 63.100 -0.196 0.000 0.776 235 P CB 1.364 33.003 31.700 -0.101 0.000 0.881 236 A N 2.008 124.683 122.820 -0.242 0.000 2.545 236 A HA 0.513 4.832 4.320 -0.001 0.000 0.277 236 A C 1.476 178.997 177.584 -0.106 0.000 1.301 236 A CA 0.372 52.337 52.037 -0.120 0.000 0.935 236 A CB -0.949 17.991 19.000 -0.101 0.000 1.093 236 A HN 0.689 nan 8.150 nan 0.000 0.519 237 G N 0.925 109.653 108.800 -0.121 0.000 2.284 237 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.247 237 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.247 237 G C 0.467 175.313 174.900 -0.091 0.000 1.012 237 G CA 0.745 45.793 45.100 -0.086 0.000 0.618 237 G HN 0.890 nan 8.290 nan 0.000 0.521 238 D N -0.296 120.036 120.400 -0.112 0.000 2.501 238 D HA 0.448 5.088 4.640 -0.001 0.000 0.224 238 D C 1.551 177.782 176.300 -0.115 0.000 1.202 238 D CA 0.535 54.479 54.000 -0.092 0.000 0.829 238 D CB -0.244 40.515 40.800 -0.068 0.000 1.023 238 D HN 1.647 nan 8.370 nan 0.000 0.499 239 G N 0.170 108.867 108.800 -0.172 0.000 2.176 239 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.232 239 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.232 239 G C 0.488 175.236 174.900 -0.253 0.000 0.986 239 G CA 0.380 45.370 45.100 -0.184 0.000 0.643 239 G HN 0.791 nan 8.290 nan 0.000 0.522 240 T N -1.677 112.685 114.554 -0.320 0.000 2.870 240 T HA 0.845 5.195 4.350 -0.001 0.000 0.277 240 T C -0.213 174.039 174.700 -0.748 0.000 1.000 240 T CA -0.827 61.104 62.100 -0.282 0.000 0.982 240 T CB 2.234 71.029 68.868 -0.122 0.000 1.249 240 T HN 0.443 nan 8.240 nan 0.000 0.589 241 F N 0.135 119.837 119.950 -0.413 0.000 2.640 241 F HA 0.674 5.201 4.527 -0.001 0.000 0.324 241 F C 0.030 175.335 175.800 -0.824 0.000 1.077 241 F CA -0.921 56.735 58.000 -0.573 0.000 0.965 241 F CB 2.329 40.978 39.000 -0.585 0.000 1.351 241 F HN 0.928 nan 8.300 nan 0.000 0.487 242 Q N 0.707 120.424 119.800 -0.139 0.000 2.553 242 Q HA 0.756 5.095 4.340 -0.001 0.000 0.293 242 Q C -1.836 174.369 176.000 0.342 0.000 1.038 242 Q CA -1.157 54.743 55.803 0.162 0.000 0.777 242 Q CB 3.612 32.500 28.738 0.249 0.000 1.487 242 Q HN 0.633 nan 8.270 nan 0.000 0.426 243 K N 0.462 121.104 120.400 0.404 0.000 2.642 243 K HA 0.469 4.789 4.320 -0.001 0.000 0.290 243 K C -2.078 174.594 176.600 0.120 0.000 1.006 243 K CA -0.568 55.827 56.287 0.180 0.000 0.869 243 K CB 1.749 34.370 32.500 0.202 0.000 1.499 243 K HN 0.862 nan 8.250 nan 0.000 0.403 244 W N 0.485 121.666 121.300 -0.198 0.000 3.213 244 W HA 0.786 5.445 4.660 -0.001 0.000 0.318 244 W C -2.116 174.266 176.519 -0.228 0.000 1.248 244 W CA -0.966 56.130 57.345 -0.414 0.000 1.187 244 W CB 1.289 30.058 29.460 -1.152 0.000 1.403 244 W HN 0.701 nan 8.180 nan 0.000 0.556 245 A N 2.391 125.405 122.820 0.323 0.000 2.381 245 A HA 0.721 5.040 4.320 -0.001 0.000 0.299 245 A C -0.651 177.344 177.584 0.685 0.000 1.049 245 A CA -0.431 51.840 52.037 0.389 0.000 0.715 245 A CB 1.553 20.690 19.000 0.228 0.000 1.222 245 A HN 0.872 nan 8.150 nan 0.000 0.428 246 S N 0.506 116.558 115.700 0.585 0.000 2.648 246 S HA 0.884 5.354 4.470 -0.001 0.000 0.305 246 S C -0.831 173.764 174.600 -0.008 0.000 1.094 246 S CA -0.804 57.570 58.200 0.290 0.000 0.983 246 S CB 1.786 65.065 63.200 0.131 0.000 1.101 246 S HN 1.782 nan 8.310 nan 0.000 0.514 247 V N 1.125 120.804 119.914 -0.392 0.000 2.891 247 V HA 0.531 4.651 4.120 -0.001 0.000 0.304 247 V C -1.403 174.419 176.094 -0.452 0.000 1.171 247 V CA -0.620 61.409 62.300 -0.451 0.000 0.943 247 V CB 2.196 33.580 31.823 -0.731 0.000 1.037 247 V HN 0.949 nan 8.190 nan 0.000 0.427 248 V N 6.742 126.472 119.914 -0.306 0.000 2.407 248 V HA 0.633 4.753 4.120 -0.001 0.000 0.278 248 V C -0.005 175.894 176.094 -0.324 0.000 1.037 248 V CA -0.086 62.047 62.300 -0.277 0.000 0.900 248 V CB 1.505 33.226 31.823 -0.169 0.000 0.983 248 V HN 0.869 nan 8.190 nan 0.000 0.459 249 V N 3.711 123.400 119.914 -0.376 0.000 3.001 249 V HA 0.760 4.880 4.120 -0.001 0.000 0.314 249 V C -2.905 173.074 176.094 -0.192 0.000 1.099 249 V CA -3.110 58.964 62.300 -0.377 0.000 0.989 249 V CB 2.151 33.516 31.823 -0.765 0.000 1.040 249 V HN 0.626 nan 8.190 nan 0.000 0.434 250 P HA 0.215 nan 4.420 nan 0.000 0.267 250 P C -0.370 176.922 177.300 -0.013 0.000 1.205 250 P CA -0.104 62.975 63.100 -0.035 0.000 0.765 250 P CB 0.379 32.083 31.700 0.006 0.000 0.828 251 L N 3.637 124.848 121.223 -0.020 0.000 2.514 251 L HA 0.233 4.573 4.340 -0.001 0.000 0.280 251 L C 1.492 178.395 176.870 0.055 0.000 1.223 251 L CA 2.044 56.886 54.840 0.004 0.000 0.864 251 L CB -1.002 41.049 42.059 -0.013 0.000 1.118 251 L HN 0.787 nan 8.230 nan 0.000 0.494 252 G N 3.200 112.054 108.800 0.090 0.000 2.253 252 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.251 252 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.251 252 G C 0.914 175.930 174.900 0.193 0.000 0.998 252 G CA 0.558 45.733 45.100 0.125 0.000 0.621 252 G HN 0.643 nan 8.290 nan 0.000 0.524 253 K N 0.267 120.798 120.400 0.217 0.000 2.414 253 K HA 0.315 4.634 4.320 -0.001 0.000 0.204 253 K C 1.465 178.363 176.600 0.496 0.000 1.026 253 K CA 0.340 56.862 56.287 0.391 0.000 1.108 253 K CB 0.426 33.084 32.500 0.263 0.000 0.855 253 K HN 0.380 nan 8.250 nan 0.000 0.517 254 E N 1.492 121.874 120.200 0.303 0.000 2.153 254 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 254 E C 1.614 178.464 176.600 0.417 0.000 0.988 254 E CA 0.956 57.524 56.400 0.280 0.000 0.811 254 E CB -0.022 29.744 29.700 0.111 0.000 0.746 254 E HN 0.253 nan 8.360 nan 0.000 0.466 255 Q N 0.240 120.218 119.800 0.296 0.000 2.547 255 Q HA -0.136 4.203 4.340 -0.001 0.000 0.217 255 Q C 0.266 176.256 176.000 -0.017 0.000 0.978 255 Q CA 0.935 56.813 55.803 0.125 0.000 0.962 255 Q CB -0.334 28.394 28.738 -0.016 0.000 0.990 255 Q HN 0.515 nan 8.270 nan 0.000 0.538 256 Y N -0.819 119.606 120.300 0.207 0.000 2.467 256 Y HA 0.263 4.812 4.550 -0.001 0.000 0.250 256 Y C -0.213 175.610 175.900 -0.128 0.000 1.155 256 Y CA -0.530 57.572 58.100 0.003 0.000 1.249 256 Y CB 0.624 39.014 38.460 -0.117 0.000 1.146 256 Y HN -0.017 nan 8.280 nan 0.000 0.524 257 Y N 0.412 120.886 120.300 0.290 0.000 2.360 257 Y HA 0.505 5.054 4.550 -0.001 0.000 0.337 257 Y C 0.454 176.598 175.900 0.407 0.000 1.039 257 Y CA -1.535 56.769 58.100 0.340 0.000 1.109 257 Y CB 1.436 40.056 38.460 0.266 0.000 1.201 257 Y HN -0.168 nan 8.280 nan 0.000 0.458 258 T N -0.915 113.937 114.554 0.497 0.000 2.876 258 T HA 0.514 4.863 4.350 -0.001 0.000 0.289 258 T C -0.914 173.719 174.700 -0.110 0.000 1.014 258 T CA -0.855 61.341 62.100 0.159 0.000 0.986 258 T CB 1.194 70.034 68.868 -0.047 0.000 1.021 258 T HN 0.809 nan 8.240 nan 0.000 0.458 259 c N 3.741 121.986 118.600 -0.592 0.000 2.358 259 c HA 0.677 5.247 4.570 -0.001 0.000 0.342 259 c C -0.636 172.995 174.090 -0.766 0.000 1.234 259 c CA -0.329 55.431 56.329 -0.949 0.000 1.969 259 c CB -0.316 41.427 42.510 -1.279 0.000 2.346 259 c HN 1.015 nan 8.230 nan 0.000 0.525 260 H N 3.928 122.778 119.070 -0.368 0.000 2.609 260 H HA 0.464 5.019 4.556 -0.001 0.000 0.344 260 H C -0.906 174.117 175.328 -0.509 0.000 1.040 260 H CA -0.230 55.574 56.048 -0.407 0.000 1.216 260 H CB 1.864 31.417 29.762 -0.349 0.000 1.529 260 H HN 0.536 nan 8.280 nan 0.000 0.519 261 V N 4.817 124.472 119.914 -0.431 0.000 2.398 261 V HA 0.214 4.334 4.120 -0.001 0.000 0.286 261 V C -0.765 175.065 176.094 -0.439 0.000 1.026 261 V CA -0.725 61.370 62.300 -0.343 0.000 0.868 261 V CB 0.637 32.332 31.823 -0.214 0.000 0.982 261 V HN 0.564 nan 8.190 nan 0.000 0.443 262 Y N 3.847 124.125 120.300 -0.037 0.000 2.328 262 Y HA 0.728 5.278 4.550 -0.001 0.000 0.333 262 Y C -0.031 175.866 175.900 -0.004 0.000 0.958 262 Y CA -0.471 57.616 58.100 -0.022 0.000 1.167 262 Y CB 1.467 39.904 38.460 -0.037 0.000 1.151 262 Y HN 0.811 nan 8.280 nan 0.000 0.470 263 H N 1.118 120.194 119.070 0.010 0.000 3.079 263 H HA 0.167 4.723 4.556 -0.001 0.000 0.356 263 H C 0.236 175.560 175.328 -0.007 0.000 1.221 263 H CA -0.849 55.167 56.048 -0.054 0.000 1.185 263 H CB 1.669 31.344 29.762 -0.145 0.000 1.882 263 H HN 0.679 nan 8.280 nan 0.000 0.543 264 Q N 2.104 121.643 119.800 -0.434 0.000 2.508 264 Q HA 0.004 4.343 4.340 -0.001 0.000 0.214 264 Q C 0.825 176.798 176.000 -0.045 0.000 0.979 264 Q CA 1.313 56.984 55.803 -0.220 0.000 0.911 264 Q CB 0.176 28.754 28.738 -0.266 0.000 0.969 264 Q HN 0.678 nan 8.270 nan 0.000 0.504 265 G N 0.889 109.779 108.800 0.151 0.000 3.042 265 G HA2 0.262 4.222 3.960 -0.001 0.000 0.212 265 G HA3 0.262 4.222 3.960 -0.001 0.000 0.212 265 G C 0.109 175.110 174.900 0.170 0.000 1.166 265 G CA -0.342 44.903 45.100 0.242 0.000 0.767 265 G HN 0.149 nan 8.290 nan 0.000 0.546 266 L N 0.750 122.053 121.223 0.133 0.000 2.329 266 L HA 0.357 4.697 4.340 -0.001 0.000 0.279 266 L C -1.001 175.903 176.870 0.057 0.000 1.014 266 L CA -2.010 52.881 54.840 0.085 0.000 0.814 266 L CB 2.266 44.366 42.059 0.069 0.000 1.257 266 L HN -0.121 nan 8.230 nan 0.000 0.424 267 P HA -0.074 nan 4.420 nan 0.000 0.215 267 P C -0.237 177.083 177.300 0.033 0.000 1.157 267 P CA 1.250 64.371 63.100 0.035 0.000 0.863 267 P CB 0.380 32.098 31.700 0.030 0.000 0.787 268 E N -0.886 119.331 120.200 0.029 0.000 2.369 268 E HA 0.497 4.846 4.350 -0.001 0.000 0.270 268 E C -2.731 173.876 176.600 0.011 0.000 0.909 268 E CA -2.505 53.912 56.400 0.028 0.000 0.775 268 E CB 0.239 29.952 29.700 0.021 0.000 1.270 268 E HN -0.029 nan 8.360 nan 0.000 0.445 269 P HA 0.096 nan 4.420 nan 0.000 0.270 269 P C -0.673 176.556 177.300 -0.118 0.000 1.223 269 P CA -0.164 62.868 63.100 -0.114 0.000 0.785 269 P CB 0.492 32.051 31.700 -0.235 0.000 0.923 270 L N 1.073 122.191 121.223 -0.174 0.000 2.379 270 L HA 0.451 4.790 4.340 -0.001 0.000 0.269 270 L C 0.352 177.116 176.870 -0.176 0.000 1.084 270 L CA -0.007 54.752 54.840 -0.135 0.000 0.802 270 L CB 0.969 42.953 42.059 -0.124 0.000 1.175 270 L HN 0.304 nan 8.230 nan 0.000 0.448 271 T N 3.197 117.653 114.554 -0.163 0.000 2.881 271 T HA 0.661 5.010 4.350 -0.001 0.000 0.291 271 T C -0.764 173.803 174.700 -0.221 0.000 0.990 271 T CA -0.454 61.471 62.100 -0.292 0.000 0.976 271 T CB 1.385 70.151 68.868 -0.169 0.000 0.970 271 T HN 0.127 nan 8.240 nan 0.000 0.438 272 L N 2.737 123.796 121.223 -0.272 0.000 2.370 272 L HA 0.735 5.075 4.340 -0.001 0.000 0.266 272 L C 0.094 176.933 176.870 -0.051 0.000 1.002 272 L CA -0.810 53.952 54.840 -0.130 0.000 0.818 272 L CB 2.025 44.024 42.059 -0.100 0.000 1.325 272 L HN 0.409 nan 8.230 nan 0.000 0.418 273 R N -0.222 120.311 120.500 0.054 0.000 2.854 273 R HA 0.427 4.767 4.340 -0.001 0.000 0.271 273 R C -1.282 175.148 176.300 0.216 0.000 0.994 273 R CA -0.746 55.459 56.100 0.175 0.000 0.945 273 R CB 1.996 32.358 30.300 0.103 0.000 1.194 273 R HN 0.606 nan 8.270 nan 0.000 0.476 274 W N 0.000 121.382 121.300 0.136 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.388 57.345 0.072 0.000 1.226 274 W CB 0.000 29.472 29.460 0.020 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535