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 2qri_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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.727 174.900 -0.288 0.000 0.946 1 G CA 0.000 45.005 45.100 -0.159 0.000 0.502 2 P HA 0.577 nan 4.420 nan 0.000 0.282 2 P C -0.990 175.978 177.300 -0.552 0.000 1.287 2 P CA -0.226 62.697 63.100 -0.295 0.000 0.792 2 P CB 1.614 33.248 31.700 -0.111 0.000 1.163 3 H N -1.706 117.383 119.070 0.032 0.000 2.985 3 H HA 0.508 5.062 4.556 -0.002 0.000 0.360 3 H C -0.477 174.897 175.328 0.077 0.000 1.221 3 H CA -0.432 55.641 56.048 0.042 0.000 1.121 3 H CB 2.028 31.804 29.762 0.023 0.000 1.854 3 H HN 0.543 nan 8.280 nan 0.000 0.551 4 S N 1.066 116.909 115.700 0.238 0.000 2.546 4 S HA 0.497 4.965 4.470 -0.002 0.000 0.274 4 S C -1.455 173.276 174.600 0.218 0.000 1.121 4 S CA -0.897 57.435 58.200 0.220 0.000 0.887 4 S CB 2.237 65.569 63.200 0.221 0.000 1.094 4 S HN 0.356 nan 8.310 nan 0.000 0.474 5 L N 2.180 123.551 121.223 0.247 0.000 2.316 5 L HA 0.697 5.036 4.340 -0.002 0.000 0.280 5 L C -0.688 176.349 176.870 0.278 0.000 1.006 5 L CA -0.250 54.745 54.840 0.258 0.000 0.836 5 L CB 0.876 43.139 42.059 0.340 0.000 1.221 5 L HN 0.873 nan 8.230 nan 0.000 0.418 6 R N 4.216 124.853 120.500 0.229 0.000 2.628 6 R HA 0.521 4.859 4.340 -0.002 0.000 0.288 6 R C -1.696 174.736 176.300 0.221 0.000 0.980 6 R CA -0.693 55.584 56.100 0.294 0.000 0.891 6 R CB 2.097 32.629 30.300 0.387 0.000 1.188 6 R HN 0.454 nan 8.270 nan 0.000 0.450 7 Y N 1.803 122.399 120.300 0.493 0.000 2.335 7 Y HA 0.406 4.955 4.550 -0.003 0.000 0.338 7 Y C -0.526 175.618 175.900 0.408 0.000 0.977 7 Y CA -0.603 57.768 58.100 0.453 0.000 1.114 7 Y CB 1.115 39.744 38.460 0.282 0.000 1.182 7 Y HN 0.381 nan 8.280 nan 0.000 0.463 8 F N 2.922 123.043 119.950 0.284 0.000 2.388 8 F HA 0.558 5.084 4.527 -0.002 0.000 0.358 8 F C -0.389 175.439 175.800 0.046 0.000 1.122 8 F CA -1.301 56.788 58.000 0.149 0.000 1.056 8 F CB 1.115 40.224 39.000 0.182 0.000 1.155 8 F HN 0.064 nan 8.300 nan 0.000 0.461 9 V N 2.758 122.693 119.914 0.035 0.000 2.495 9 V HA 0.632 4.751 4.120 -0.002 0.000 0.298 9 V C -0.295 175.673 176.094 -0.211 0.000 1.031 9 V CA -0.621 61.577 62.300 -0.170 0.000 0.871 9 V CB 2.046 33.710 31.823 -0.265 0.000 0.988 9 V HN 0.750 nan 8.190 nan 0.000 0.432 10 T N 3.519 117.892 114.554 -0.302 0.000 2.879 10 T HA 0.750 5.098 4.350 -0.002 0.000 0.290 10 T C -0.389 174.187 174.700 -0.206 0.000 0.993 10 T CA -0.395 61.590 62.100 -0.191 0.000 0.975 10 T CB 1.675 70.483 68.868 -0.101 0.000 0.981 10 T HN 0.957 nan 8.240 nan 0.000 0.439 11 A N 2.839 125.630 122.820 -0.047 0.000 2.332 11 A HA 0.755 5.074 4.320 -0.002 0.000 0.300 11 A C -0.779 176.875 177.584 0.116 0.000 1.153 11 A CA -0.666 51.443 52.037 0.120 0.000 0.764 11 A CB 0.918 20.083 19.000 0.275 0.000 1.174 11 A HN 0.684 nan 8.150 nan 0.000 0.467 12 V N 2.860 122.830 119.914 0.094 0.000 2.407 12 V HA 0.498 4.616 4.120 -0.002 0.000 0.291 12 V C 0.563 176.700 176.094 0.073 0.000 1.018 12 V CA -0.469 61.868 62.300 0.062 0.000 0.842 12 V CB 1.375 33.208 31.823 0.017 0.000 0.996 12 V HN 1.039 nan 8.190 nan 0.000 0.426 13 S N 4.919 120.669 115.700 0.083 0.000 2.592 13 S HA 0.664 5.132 4.470 -0.002 0.000 0.271 13 S C 0.081 174.702 174.600 0.036 0.000 1.326 13 S CA -0.781 57.466 58.200 0.079 0.000 1.024 13 S CB 0.792 64.063 63.200 0.117 0.000 0.921 13 S HN 0.934 nan 8.310 nan 0.000 0.527 14 R N -0.267 120.252 120.500 0.032 0.000 2.928 14 R HA 0.347 4.686 4.340 -0.002 0.000 0.248 14 R C -3.479 172.829 176.300 0.014 0.000 1.796 14 R CA -1.564 54.542 56.100 0.010 0.000 1.477 14 R CB -0.142 30.160 30.300 0.003 0.000 1.484 14 R HN 0.339 nan 8.270 nan 0.000 0.623 15 P HA -0.047 nan 4.420 nan 0.000 0.261 15 P C 1.036 178.342 177.300 0.011 0.000 1.173 15 P CA 2.218 65.330 63.100 0.020 0.000 0.760 15 P CB 0.868 32.583 31.700 0.025 0.000 0.783 16 G N 2.975 111.782 108.800 0.012 0.000 2.640 16 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.226 16 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.226 16 G C 0.770 175.673 174.900 0.005 0.000 1.222 16 G CA 0.203 45.308 45.100 0.007 0.000 0.729 16 G HN 0.502 nan 8.290 nan 0.000 0.516 17 L N 2.100 123.324 121.223 0.003 0.000 2.675 17 L HA 0.478 4.816 4.340 -0.002 0.000 0.239 17 L C 1.575 178.447 176.870 0.004 0.000 1.151 17 L CA 0.609 55.449 54.840 0.001 0.000 0.905 17 L CB -0.973 41.083 42.059 -0.004 0.000 1.057 17 L HN 1.366 nan 8.230 nan 0.000 0.435 18 G N -0.263 108.543 108.800 0.010 0.000 2.352 18 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.324 18 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.324 18 G C -0.833 174.080 174.900 0.022 0.000 1.249 18 G CA -0.925 44.183 45.100 0.013 0.000 1.053 18 G HN -0.004 nan 8.290 nan 0.000 0.492 19 E N 0.849 121.065 120.200 0.027 0.000 2.392 19 E HA 0.438 4.786 4.350 -0.002 0.000 0.259 19 E C -2.040 174.591 176.600 0.052 0.000 1.108 19 E CA -1.253 55.171 56.400 0.040 0.000 0.916 19 E CB 0.141 29.866 29.700 0.042 0.000 0.989 19 E HN 0.260 nan 8.360 nan 0.000 0.432 20 P HA 0.076 nan 4.420 nan 0.000 0.269 20 P C -0.272 177.093 177.300 0.107 0.000 1.209 20 P CA 0.093 63.248 63.100 0.091 0.000 0.776 20 P CB 0.490 32.262 31.700 0.120 0.000 0.876 21 R N 2.518 123.072 120.500 0.091 0.000 2.265 21 R HA 0.298 4.637 4.340 -0.002 0.000 0.314 21 R C -1.223 175.165 176.300 0.147 0.000 1.053 21 R CA -0.346 55.805 56.100 0.085 0.000 0.931 21 R CB 0.064 30.379 30.300 0.026 0.000 1.024 21 R HN 0.462 nan 8.270 nan 0.000 0.457 22 Y N 5.408 125.734 120.300 0.043 0.000 2.376 22 Y HA 0.449 4.997 4.550 -0.003 0.000 0.340 22 Y C -1.108 174.847 175.900 0.092 0.000 0.965 22 Y CA -0.818 57.316 58.100 0.056 0.000 1.078 22 Y CB 1.463 39.993 38.460 0.117 0.000 1.193 22 Y HN 0.515 nan 8.280 nan 0.000 0.452 23 M N 5.065 124.258 119.600 -0.678 0.000 2.446 23 M HA 0.460 4.939 4.480 -0.002 0.000 0.294 23 M C -1.547 174.405 176.300 -0.580 0.000 1.158 23 M CA -0.681 54.355 55.300 -0.441 0.000 0.899 23 M CB 2.932 35.390 32.600 -0.237 0.000 1.687 23 M HN 0.556 nan 8.290 nan 0.000 0.455 24 E N 1.936 121.965 120.200 -0.285 0.000 2.241 24 E HA 0.578 4.926 4.350 -0.002 0.000 0.263 24 E C -1.527 175.033 176.600 -0.067 0.000 0.882 24 E CA -0.685 55.623 56.400 -0.153 0.000 0.769 24 E CB 3.056 32.711 29.700 -0.075 0.000 1.185 24 E HN 0.364 nan 8.360 nan 0.000 0.415 25 V N 1.995 121.947 119.914 0.064 0.000 2.487 25 V HA 0.599 4.717 4.120 -0.002 0.000 0.298 25 V C 0.363 176.485 176.094 0.047 0.000 1.028 25 V CA -0.790 61.492 62.300 -0.030 0.000 0.860 25 V CB 1.852 33.651 31.823 -0.040 0.000 0.991 25 V HN 0.744 nan 8.190 nan 0.000 0.427 26 G N 3.073 111.739 108.800 -0.224 0.000 2.388 26 G HA2 0.667 4.625 3.960 -0.002 0.000 0.330 26 G HA3 0.667 4.625 3.960 -0.002 0.000 0.330 26 G C -1.684 173.048 174.900 -0.281 0.000 1.142 26 G CA -0.319 44.583 45.100 -0.329 0.000 0.908 26 G HN 0.494 nan 8.290 nan 0.000 0.473 27 Y N 0.487 120.910 120.300 0.206 0.000 2.406 27 Y HA 0.456 5.005 4.550 -0.002 0.000 0.340 27 Y C -0.187 175.823 175.900 0.184 0.000 0.975 27 Y CA -0.876 57.380 58.100 0.261 0.000 1.056 27 Y CB 2.759 41.243 38.460 0.040 0.000 1.210 27 Y HN 0.332 nan 8.280 nan 0.000 0.448 28 V N 3.925 123.968 119.914 0.215 0.000 2.334 28 V HA 0.210 4.329 4.120 -0.002 0.000 0.281 28 V C -0.535 175.663 176.094 0.173 0.000 1.016 28 V CA -0.946 61.381 62.300 0.044 0.000 0.832 28 V CB 0.981 32.712 31.823 -0.153 0.000 0.999 28 V HN 0.904 nan 8.190 nan 0.000 0.439 29 D N 4.282 124.790 120.400 0.181 0.000 2.697 29 D HA -0.195 4.443 4.640 -0.002 0.000 0.235 29 D C 0.683 177.082 176.300 0.166 0.000 1.167 29 D CA 1.253 55.358 54.000 0.175 0.000 0.656 29 D CB -0.592 40.327 40.800 0.198 0.000 1.025 29 D HN 0.945 nan 8.370 nan 0.000 0.419 30 D N -2.152 118.349 120.400 0.168 0.000 3.046 30 D HA -0.173 4.465 4.640 -0.002 0.000 0.210 30 D C -0.162 176.337 176.300 0.331 0.000 1.124 30 D CA 1.464 55.542 54.000 0.131 0.000 0.986 30 D CB -1.100 39.705 40.800 0.009 0.000 1.118 30 D HN 0.314 nan 8.370 nan 0.000 0.416 31 T N 1.111 115.896 114.554 0.384 0.000 2.756 31 T HA 0.236 4.584 4.350 -0.002 0.000 0.290 31 T C 0.083 174.979 174.700 0.326 0.000 0.985 31 T CA -0.404 61.924 62.100 0.380 0.000 0.955 31 T CB 2.024 71.121 68.868 0.381 0.000 0.930 31 T HN 0.066 nan 8.240 nan 0.000 0.451 32 E N 2.877 123.159 120.200 0.138 0.000 2.366 32 E HA 0.109 4.457 4.350 -0.002 0.000 0.266 32 E C 0.049 176.639 176.600 -0.017 0.000 1.015 32 E CA -0.047 56.195 56.400 -0.263 0.000 0.906 32 E CB 0.302 29.786 29.700 -0.361 0.000 0.979 32 E HN 0.694 nan 8.360 nan 0.000 0.443 33 F N 3.707 123.486 119.950 -0.286 0.000 2.834 33 F HA 0.247 4.772 4.527 -0.003 0.000 0.332 33 F C -0.619 175.043 175.800 -0.230 0.000 1.056 33 F CA -0.330 57.481 58.000 -0.315 0.000 1.178 33 F CB 0.232 39.023 39.000 -0.348 0.000 1.037 33 F HN 0.124 nan 8.300 nan 0.000 0.580 34 V N -0.392 119.048 119.914 -0.790 0.000 3.087 34 V HA 0.744 4.862 4.120 -0.002 0.000 0.306 34 V C -1.009 174.886 176.094 -0.331 0.000 1.187 34 V CA -1.207 60.830 62.300 -0.438 0.000 0.999 34 V CB 1.893 33.510 31.823 -0.344 0.000 1.049 34 V HN 0.462 nan 8.190 nan 0.000 0.431 35 R N 2.079 122.422 120.500 -0.263 0.000 2.561 35 R HA 0.654 4.992 4.340 -0.002 0.000 0.266 35 R C -2.621 173.423 176.300 -0.427 0.000 1.091 35 R CA -0.522 55.378 56.100 -0.333 0.000 0.927 35 R CB 2.266 32.410 30.300 -0.260 0.000 1.240 35 R HN 0.930 nan 8.270 nan 0.000 0.449 36 F N 3.849 123.404 119.950 -0.657 0.000 2.518 36 F HA 0.473 4.999 4.527 -0.002 0.000 0.323 36 F C -1.409 174.198 175.800 -0.322 0.000 1.129 36 F CA -0.599 57.067 58.000 -0.556 0.000 0.920 36 F CB 1.767 40.331 39.000 -0.727 0.000 1.160 36 F HN 0.490 nan 8.300 nan 0.000 0.440 37 D N 3.153 123.063 120.400 -0.817 0.000 2.620 37 D HA 0.169 4.807 4.640 -0.002 0.000 0.252 37 D C 0.535 176.428 176.300 -0.678 0.000 1.207 37 D CA -0.081 53.603 54.000 -0.527 0.000 0.884 37 D CB 2.110 42.712 40.800 -0.330 0.000 1.262 37 D HN 0.547 nan 8.370 nan 0.000 0.552 38 S N 2.484 117.974 115.700 -0.350 0.000 2.442 38 S HA -0.158 4.310 4.470 -0.002 0.000 0.236 38 S C 1.014 175.534 174.600 -0.133 0.000 1.007 38 S CA 0.765 58.870 58.200 -0.158 0.000 0.965 38 S CB 0.029 63.336 63.200 0.177 0.000 0.773 38 S HN 0.369 nan 8.310 nan 0.000 0.504 39 D N 2.123 122.443 120.400 -0.133 0.000 2.363 39 D HA 0.414 5.052 4.640 -0.002 0.000 0.226 39 D C 0.771 176.997 176.300 -0.124 0.000 1.020 39 D CA 0.515 54.456 54.000 -0.099 0.000 0.892 39 D CB -0.018 40.736 40.800 -0.077 0.000 0.900 39 D HN 0.638 nan 8.370 nan 0.000 0.531 40 A N 0.219 122.927 122.820 -0.186 0.000 2.332 40 A HA 0.144 4.462 4.320 -0.002 0.000 0.258 40 A C 1.290 178.798 177.584 -0.125 0.000 1.087 40 A CA -0.326 51.609 52.037 -0.170 0.000 0.802 40 A CB 0.445 19.306 19.000 -0.232 0.000 1.042 40 A HN 0.072 nan 8.150 nan 0.000 0.489 41 E N 0.142 120.284 120.200 -0.096 0.000 2.097 41 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 41 E C 0.599 177.167 176.600 -0.055 0.000 1.000 41 E CA 1.696 58.057 56.400 -0.066 0.000 0.804 41 E CB -0.018 29.648 29.700 -0.057 0.000 0.740 41 E HN 0.711 nan 8.360 nan 0.000 0.454 42 N N 0.422 119.082 118.700 -0.066 0.000 2.581 42 N HA 0.145 4.883 4.740 -0.002 0.000 0.279 42 N C -2.812 172.653 175.510 -0.074 0.000 1.124 42 N CA -1.706 51.320 53.050 -0.040 0.000 0.833 42 N CB 1.159 39.635 38.487 -0.019 0.000 1.338 42 N HN -0.203 nan 8.380 nan 0.000 0.533 43 P HA 0.066 nan 4.420 nan 0.000 0.264 43 P C -1.063 176.213 177.300 -0.040 0.000 1.193 43 P CA 0.190 63.124 63.100 -0.276 0.000 0.763 43 P CB 0.944 32.443 31.700 -0.336 0.000 0.810 44 R N 2.536 122.961 120.500 -0.126 0.000 2.629 44 R HA 0.295 4.633 4.340 -0.002 0.000 0.266 44 R C -1.073 175.357 176.300 0.217 0.000 1.051 44 R CA -0.797 55.417 56.100 0.188 0.000 0.895 44 R CB 1.166 31.520 30.300 0.090 0.000 1.246 44 R HN 0.264 nan 8.270 nan 0.000 0.459 45 Y N 2.296 122.810 120.300 0.357 0.000 2.610 45 Y HA 0.006 4.554 4.550 -0.003 0.000 0.332 45 Y C 0.368 176.334 175.900 0.111 0.000 1.201 45 Y CA 1.159 59.459 58.100 0.333 0.000 1.465 45 Y CB 0.701 39.421 38.460 0.433 0.000 1.283 45 Y HN 0.482 nan 8.280 nan 0.000 0.563 46 E N 5.932 126.162 120.200 0.050 0.000 2.266 46 E HA 0.508 4.856 4.350 -0.002 0.000 0.268 46 E C -3.161 173.334 176.600 -0.175 0.000 0.879 46 E CA -2.691 53.566 56.400 -0.238 0.000 0.762 46 E CB 2.434 31.996 29.700 -0.231 0.000 1.199 46 E HN 0.179 nan 8.360 nan 0.000 0.422 47 P HA 0.134 nan 4.420 nan 0.000 0.275 47 P C -0.359 176.842 177.300 -0.164 0.000 1.227 47 P CA -0.484 62.563 63.100 -0.088 0.000 0.781 47 P CB 0.959 32.586 31.700 -0.122 0.000 0.906 48 R N 0.778 121.167 120.500 -0.184 0.000 2.476 48 R HA 0.451 4.790 4.340 -0.002 0.000 0.276 48 R C 0.298 176.476 176.300 -0.203 0.000 0.941 48 R CA -0.198 55.789 56.100 -0.189 0.000 1.088 48 R CB 0.620 30.802 30.300 -0.197 0.000 1.216 48 R HN 0.520 nan 8.270 nan 0.000 0.533 49 A N 0.462 123.087 122.820 -0.325 0.000 2.414 49 A HA 0.534 4.853 4.320 -0.002 0.000 0.306 49 A C 0.599 177.931 177.584 -0.420 0.000 1.054 49 A CA -0.607 51.162 52.037 -0.447 0.000 0.724 49 A CB 2.027 20.454 19.000 -0.955 0.000 1.267 49 A HN -0.035 nan 8.150 nan 0.000 0.418 50 R N 1.416 121.798 120.500 -0.197 0.000 2.127 50 R HA -0.117 4.221 4.340 -0.002 0.000 0.238 50 R C 1.708 178.023 176.300 0.024 0.000 1.134 50 R CA 2.699 58.766 56.100 -0.054 0.000 0.975 50 R CB -0.222 30.100 30.300 0.037 0.000 0.865 50 R HN 0.927 nan 8.270 nan 0.000 0.447 51 W N -1.869 119.484 121.300 0.088 0.000 2.721 51 W HA -0.064 4.594 4.660 -0.002 0.000 0.245 51 W C 0.494 177.098 176.519 0.141 0.000 1.276 51 W CA 0.133 57.535 57.345 0.096 0.000 1.342 51 W CB -0.490 29.014 29.460 0.074 0.000 1.135 51 W HN 0.024 nan 8.180 nan 0.000 0.654 52 M N 1.207 120.778 119.600 -0.048 0.000 2.556 52 M HA 0.023 4.501 4.480 -0.002 0.000 0.245 52 M C 1.434 177.916 176.300 0.303 0.000 1.128 52 M CA 0.703 56.070 55.300 0.111 0.000 1.069 52 M CB -0.705 31.899 32.600 0.007 0.000 1.469 52 M HN 0.111 nan 8.290 nan 0.000 0.494 53 E N 0.182 120.504 120.200 0.203 0.000 2.333 53 E HA -0.189 4.159 4.350 -0.002 0.000 0.198 53 E C 1.763 178.511 176.600 0.247 0.000 1.007 53 E CA 0.738 57.263 56.400 0.210 0.000 0.845 53 E CB 0.050 29.809 29.700 0.098 0.000 0.766 53 E HN 0.603 nan 8.360 nan 0.000 0.507 54 Q N 0.646 120.584 119.800 0.231 0.000 2.119 54 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 54 Q C 0.291 176.403 176.000 0.186 0.000 0.972 54 Q CA 0.584 56.501 55.803 0.190 0.000 0.847 54 Q CB 0.045 28.889 28.738 0.177 0.000 0.903 54 Q HN 0.170 nan 8.270 nan 0.000 0.433 55 E N 1.351 121.658 120.200 0.178 0.000 2.465 55 E HA 0.071 4.420 4.350 -0.002 0.000 0.260 55 E C 0.194 176.945 176.600 0.253 0.000 0.980 55 E CA 0.300 56.725 56.400 0.041 0.000 0.927 55 E CB 0.522 29.939 29.700 -0.471 0.000 0.934 55 E HN 0.231 nan 8.360 nan 0.000 0.459 56 G N 3.661 112.578 108.800 0.194 0.000 2.580 56 G HA2 0.151 4.110 3.960 -0.002 0.000 0.278 56 G HA3 0.151 4.110 3.960 -0.002 0.000 0.278 56 G C -1.223 173.895 174.900 0.363 0.000 1.212 56 G CA -0.906 44.354 45.100 0.266 0.000 0.939 56 G HN 0.302 nan 8.290 nan 0.000 0.513 57 P HA -0.181 nan 4.420 nan 0.000 0.217 57 P C 1.101 178.555 177.300 0.257 0.000 1.151 57 P CA 1.549 64.846 63.100 0.328 0.000 0.849 57 P CB 0.266 32.088 31.700 0.204 0.000 0.787 58 E N -1.288 119.024 120.200 0.187 0.000 2.110 58 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 58 E C 2.227 178.890 176.600 0.104 0.000 0.988 58 E CA 0.900 57.380 56.400 0.133 0.000 0.804 58 E CB -0.706 29.064 29.700 0.117 0.000 0.745 58 E HN 0.317 nan 8.360 nan 0.000 0.458 59 Y N -0.159 120.119 120.300 -0.035 0.000 2.114 59 Y HA -0.267 4.281 4.550 -0.003 0.000 0.284 59 Y C 1.662 177.388 175.900 -0.289 0.000 1.143 59 Y CA 1.756 59.734 58.100 -0.202 0.000 1.135 59 Y CB -0.464 37.791 38.460 -0.342 0.000 0.980 59 Y HN 0.061 nan 8.280 nan 0.000 0.499 60 W N 0.637 122.004 121.300 0.112 0.000 2.358 60 W HA -0.162 4.497 4.660 -0.001 0.000 0.303 60 W C 2.504 178.982 176.519 -0.069 0.000 1.208 60 W CA 1.373 58.719 57.345 0.001 0.000 1.274 60 W CB -0.554 28.990 29.460 0.141 0.000 1.138 60 W HN 0.160 nan 8.180 nan 0.000 0.515 61 E N 1.194 121.498 120.200 0.173 0.000 2.031 61 E HA -0.248 4.100 4.350 -0.002 0.000 0.193 61 E C 2.149 178.738 176.600 -0.018 0.000 0.994 61 E CA 1.875 58.331 56.400 0.095 0.000 0.800 61 E CB -0.397 29.359 29.700 0.092 0.000 0.752 61 E HN 0.194 nan 8.360 nan 0.000 0.447 62 R N 0.012 120.450 120.500 -0.103 0.000 2.081 62 R HA -0.142 4.196 4.340 -0.002 0.000 0.235 62 R C 1.977 178.099 176.300 -0.296 0.000 1.131 62 R CA 1.639 57.637 56.100 -0.170 0.000 0.960 62 R CB -0.135 30.066 30.300 -0.166 0.000 0.856 62 R HN 0.106 nan 8.270 nan 0.000 0.436 63 E N 0.008 119.901 120.200 -0.511 0.000 2.077 63 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 63 E C 2.006 178.387 176.600 -0.365 0.000 0.989 63 E CA 1.739 57.694 56.400 -0.742 0.000 0.800 63 E CB -0.502 28.376 29.700 -1.370 0.000 0.746 63 E HN 0.370 nan 8.360 nan 0.000 0.452 64 T N 1.967 116.492 114.554 -0.048 0.000 2.708 64 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 64 T C 1.790 176.501 174.700 0.019 0.000 1.037 64 T CA 1.189 63.397 62.100 0.179 0.000 1.146 64 T CB -0.069 68.955 68.868 0.260 0.000 0.865 64 T HN 0.076 nan 8.240 nan 0.000 0.435 65 Q N 0.801 120.588 119.800 -0.022 0.000 2.124 65 Q HA -0.041 4.297 4.340 -0.002 0.000 0.202 65 Q C 2.267 178.210 176.000 -0.095 0.000 0.977 65 Q CA 1.291 57.070 55.803 -0.040 0.000 0.850 65 Q CB -0.340 28.380 28.738 -0.030 0.000 0.901 65 Q HN 0.515 nan 8.270 nan 0.000 0.429 66 K N 0.443 120.758 120.400 -0.141 0.000 2.057 66 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 66 K C 2.006 178.506 176.600 -0.166 0.000 1.049 66 K CA 1.145 57.339 56.287 -0.155 0.000 0.931 66 K CB -0.095 32.281 32.500 -0.206 0.000 0.714 66 K HN 0.117 nan 8.250 nan 0.000 0.440 67 A N 1.414 124.102 122.820 -0.220 0.000 1.908 67 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 67 A C 1.885 179.227 177.584 -0.403 0.000 1.181 67 A CA 1.898 53.718 52.037 -0.361 0.000 0.627 67 A CB -0.411 18.059 19.000 -0.884 0.000 0.818 67 A HN 0.356 nan 8.150 nan 0.000 0.445 68 K N -0.729 119.486 120.400 -0.307 0.000 2.148 68 K HA -0.044 4.274 4.320 -0.002 0.000 0.204 68 K C 2.065 178.584 176.600 -0.134 0.000 1.050 68 K CA 0.962 57.165 56.287 -0.139 0.000 0.942 68 K CB -0.361 32.136 32.500 -0.005 0.000 0.724 68 K HN 0.464 nan 8.250 nan 0.000 0.446 69 G N 1.401 110.127 108.800 -0.125 0.000 2.402 69 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 69 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 69 G C 1.333 176.160 174.900 -0.122 0.000 1.162 69 G CA 0.550 45.589 45.100 -0.101 0.000 0.777 69 G HN 0.169 nan 8.290 nan 0.000 0.539 70 N N 0.577 119.196 118.700 -0.135 0.000 2.120 70 N HA -0.092 4.647 4.740 -0.002 0.000 0.188 70 N C 2.011 177.352 175.510 -0.283 0.000 1.024 70 N CA 1.185 54.190 53.050 -0.076 0.000 0.852 70 N CB -0.382 38.152 38.487 0.078 0.000 1.003 70 N HN 0.584 nan 8.380 nan 0.000 0.424 71 E N 0.526 120.320 120.200 -0.677 0.000 2.070 71 E HA -0.291 4.058 4.350 -0.002 0.000 0.197 71 E C 1.796 178.218 176.600 -0.297 0.000 1.004 71 E CA 1.357 57.226 56.400 -0.886 0.000 0.805 71 E CB 0.039 29.471 29.700 -0.446 0.000 0.744 71 E HN 0.173 nan 8.360 nan 0.000 0.451 72 Q N 0.365 120.063 119.800 -0.171 0.000 2.084 72 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 72 Q C 2.137 178.088 176.000 -0.081 0.000 0.978 72 Q CA 2.146 57.897 55.803 -0.087 0.000 0.844 72 Q CB -0.379 28.317 28.738 -0.069 0.000 0.898 72 Q HN 0.138 nan 8.270 nan 0.000 0.426 73 S N -0.375 115.260 115.700 -0.108 0.000 2.359 73 S HA -0.119 4.349 4.470 -0.002 0.000 0.224 73 S C 1.497 175.964 174.600 -0.221 0.000 1.035 73 S CA 1.410 59.510 58.200 -0.167 0.000 1.018 73 S CB -0.445 62.627 63.200 -0.214 0.000 0.876 73 S HN 0.452 nan 8.310 nan 0.000 0.448 74 F N 1.493 121.390 119.950 -0.089 0.000 2.259 74 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 74 F C 2.466 178.262 175.800 -0.006 0.000 1.088 74 F CA 0.783 58.781 58.000 -0.003 0.000 1.358 74 F CB -0.261 38.787 39.000 0.079 0.000 1.040 74 F HN 0.084 nan 8.300 nan 0.000 0.505 75 R N 0.571 121.132 120.500 0.101 0.000 2.081 75 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 75 R C 1.927 178.236 176.300 0.015 0.000 1.131 75 R CA 1.771 57.909 56.100 0.064 0.000 0.960 75 R CB -0.573 29.743 30.300 0.028 0.000 0.856 75 R HN 0.204 nan 8.270 nan 0.000 0.436 76 V N 1.599 121.494 119.914 -0.032 0.000 2.379 76 V HA -0.180 3.939 4.120 -0.002 0.000 0.245 76 V C 1.752 177.782 176.094 -0.107 0.000 1.044 76 V CA 1.946 64.205 62.300 -0.068 0.000 1.036 76 V CB -0.472 31.301 31.823 -0.083 0.000 0.664 76 V HN 0.319 nan 8.190 nan 0.000 0.453 77 D N 0.077 120.400 120.400 -0.128 0.000 2.178 77 D HA -0.100 4.538 4.640 -0.002 0.000 0.201 77 D C 2.152 178.368 176.300 -0.140 0.000 0.980 77 D CA 1.007 54.895 54.000 -0.187 0.000 0.842 77 D CB -0.140 40.523 40.800 -0.229 0.000 0.948 77 D HN 0.321 nan 8.370 nan 0.000 0.472 78 L N 0.270 121.487 121.223 -0.010 0.000 2.017 78 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 78 L C 2.648 179.511 176.870 -0.011 0.000 1.073 78 L CA 1.104 55.979 54.840 0.059 0.000 0.745 78 L CB -0.186 41.954 42.059 0.134 0.000 0.894 78 L HN -0.044 nan 8.230 nan 0.000 0.432 79 R N -0.745 119.732 120.500 -0.038 0.000 2.081 79 R HA -0.153 4.185 4.340 -0.002 0.000 0.235 79 R C 2.215 178.430 176.300 -0.142 0.000 1.131 79 R CA 2.013 58.078 56.100 -0.058 0.000 0.960 79 R CB -0.202 30.070 30.300 -0.046 0.000 0.856 79 R HN 0.282 nan 8.270 nan 0.000 0.436 80 T N 1.494 115.905 114.554 -0.238 0.000 2.737 80 T HA -0.069 4.280 4.350 -0.002 0.000 0.265 80 T C 1.711 176.021 174.700 -0.650 0.000 1.038 80 T CA 1.153 62.994 62.100 -0.432 0.000 1.144 80 T CB -0.084 68.474 68.868 -0.517 0.000 0.866 80 T HN 0.175 nan 8.240 nan 0.000 0.434 81 L N 0.978 121.858 121.223 -0.572 0.000 2.275 81 L HA 0.020 4.359 4.340 -0.002 0.000 0.215 81 L C 2.508 179.251 176.870 -0.212 0.000 1.119 81 L CA 0.652 55.180 54.840 -0.520 0.000 0.790 81 L CB -0.769 40.862 42.059 -0.714 0.000 0.919 81 L HN 0.276 nan 8.230 nan 0.000 0.443 82 L N 0.523 121.650 121.223 -0.160 0.000 2.083 82 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 82 L C 2.282 179.146 176.870 -0.009 0.000 1.083 82 L CA 2.036 56.839 54.840 -0.061 0.000 0.752 82 L CB -0.898 41.142 42.059 -0.031 0.000 0.899 82 L HN 0.262 nan 8.230 nan 0.000 0.433 83 G N -1.718 107.047 108.800 -0.058 0.000 2.396 83 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.214 83 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.214 83 G C 1.299 176.255 174.900 0.094 0.000 1.166 83 G CA 0.113 45.216 45.100 0.004 0.000 0.793 83 G HN 0.303 nan 8.290 nan 0.000 0.533 84 Y N -0.059 120.174 120.300 -0.112 0.000 2.315 84 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 84 Y C 1.710 177.404 175.900 -0.343 0.000 1.154 84 Y CA 0.036 57.991 58.100 -0.242 0.000 1.229 84 Y CB -0.581 37.678 38.460 -0.335 0.000 0.980 84 Y HN 0.339 nan 8.280 nan 0.000 0.540 85 Y N -0.126 120.214 120.300 0.067 0.000 2.555 85 Y HA 0.173 4.722 4.550 -0.002 0.000 0.259 85 Y C 0.375 176.298 175.900 0.040 0.000 1.179 85 Y CA -0.729 57.403 58.100 0.053 0.000 1.230 85 Y CB -0.360 38.144 38.460 0.073 0.000 1.146 85 Y HN 0.035 nan 8.280 nan 0.000 0.526 86 N N 1.846 120.621 118.700 0.126 0.000 2.699 86 N HA -0.243 4.495 4.740 -0.002 0.000 0.256 86 N C -0.656 174.914 175.510 0.100 0.000 0.993 86 N CA 0.870 53.972 53.050 0.087 0.000 0.759 86 N CB -1.071 37.453 38.487 0.062 0.000 0.906 86 N HN 0.579 nan 8.380 nan 0.000 0.541 87 Q N -0.264 119.595 119.800 0.098 0.000 2.215 87 Q HA 0.432 4.771 4.340 -0.002 0.000 0.256 87 Q C 0.081 176.136 176.000 0.092 0.000 0.972 87 Q CA -0.634 55.226 55.803 0.095 0.000 0.889 87 Q CB 1.191 29.954 28.738 0.041 0.000 1.281 87 Q HN 0.146 nan 8.270 nan 0.000 0.456 88 S N 1.006 116.775 115.700 0.116 0.000 2.558 88 S HA -0.022 4.446 4.470 -0.002 0.000 0.288 88 S C 0.708 175.375 174.600 0.111 0.000 1.318 88 S CA -0.031 58.228 58.200 0.098 0.000 1.056 88 S CB 0.443 63.698 63.200 0.091 0.000 0.853 88 S HN 0.461 nan 8.310 nan 0.000 0.505 89 K N 1.568 122.015 120.400 0.078 0.000 2.504 89 K HA -0.005 4.314 4.320 -0.002 0.000 0.195 89 K C 1.565 178.209 176.600 0.075 0.000 1.036 89 K CA 0.649 56.980 56.287 0.073 0.000 0.984 89 K CB -0.016 32.512 32.500 0.047 0.000 0.788 89 K HN 0.725 nan 8.250 nan 0.000 0.488 90 G N 0.786 109.628 108.800 0.069 0.000 3.277 90 G HA2 0.121 4.080 3.960 -0.002 0.000 0.243 90 G HA3 0.121 4.080 3.960 -0.002 0.000 0.243 90 G C 0.289 175.210 174.900 0.035 0.000 1.107 90 G CA -0.285 44.843 45.100 0.047 0.000 0.771 90 G HN 0.222 nan 8.290 nan 0.000 0.544 91 G N -0.057 108.781 108.800 0.064 0.000 2.425 91 G HA2 0.423 4.382 3.960 -0.002 0.000 0.302 91 G HA3 0.423 4.382 3.960 -0.002 0.000 0.302 91 G C -0.315 174.502 174.900 -0.138 0.000 1.159 91 G CA -0.180 44.896 45.100 -0.040 0.000 0.865 91 G HN 0.176 nan 8.290 nan 0.000 0.515 92 S N 0.308 115.834 115.700 -0.289 0.000 2.499 92 S HA 0.501 4.970 4.470 -0.002 0.000 0.279 92 S C -0.427 173.835 174.600 -0.563 0.000 1.219 92 S CA -0.709 57.338 58.200 -0.255 0.000 1.062 92 S CB 0.159 63.265 63.200 -0.157 0.000 0.978 92 S HN 0.577 nan 8.310 nan 0.000 0.489 93 H N 1.932 120.976 119.070 -0.044 0.000 2.865 93 H HA 0.489 5.043 4.556 -0.002 0.000 0.372 93 H C -0.652 174.617 175.328 -0.098 0.000 1.173 93 H CA -0.593 55.374 56.048 -0.135 0.000 1.147 93 H CB 1.976 31.668 29.762 -0.118 0.000 1.805 93 H HN 0.529 nan 8.280 nan 0.000 0.553 94 T N 2.230 116.734 114.554 -0.082 0.000 2.876 94 T HA 0.518 4.866 4.350 -0.002 0.000 0.289 94 T C 0.254 174.990 174.700 0.059 0.000 1.014 94 T CA -0.613 61.483 62.100 -0.008 0.000 0.986 94 T CB 1.272 70.115 68.868 -0.040 0.000 1.021 94 T HN 0.292 nan 8.240 nan 0.000 0.458 95 I N 2.628 123.308 120.570 0.185 0.000 2.436 95 I HA 0.420 4.588 4.170 -0.002 0.000 0.289 95 I C -0.252 175.980 176.117 0.192 0.000 1.010 95 I CA -0.746 60.730 61.300 0.294 0.000 1.098 95 I CB 1.972 40.250 38.000 0.464 0.000 1.266 95 I HN 0.437 nan 8.210 nan 0.000 0.434 96 Q N 4.608 124.517 119.800 0.180 0.000 2.413 96 Q HA 0.788 5.126 4.340 -0.002 0.000 0.276 96 Q C -1.467 174.561 176.000 0.047 0.000 1.099 96 Q CA -0.850 54.994 55.803 0.068 0.000 0.814 96 Q CB 3.633 32.396 28.738 0.042 0.000 1.379 96 Q HN 0.393 nan 8.270 nan 0.000 0.436 97 V N 1.883 121.739 119.914 -0.097 0.000 2.925 97 V HA 0.565 4.684 4.120 -0.002 0.000 0.311 97 V C -0.908 175.033 176.094 -0.254 0.000 1.104 97 V CA -0.695 61.462 62.300 -0.238 0.000 0.954 97 V CB 2.185 33.804 31.823 -0.340 0.000 1.022 97 V HN 0.667 nan 8.190 nan 0.000 0.427 98 I N 2.592 122.998 120.570 -0.274 0.000 2.439 98 I HA 0.549 4.718 4.170 -0.002 0.000 0.285 98 I C -0.427 175.630 176.117 -0.101 0.000 1.021 98 I CA -0.103 60.957 61.300 -0.401 0.000 1.091 98 I CB 1.919 39.551 38.000 -0.615 0.000 1.242 98 I HN 0.646 nan 8.210 nan 0.000 0.439 99 S N 4.179 119.909 115.700 0.051 0.000 2.557 99 S HA 0.963 5.431 4.470 -0.002 0.000 0.291 99 S C -0.403 174.439 174.600 0.404 0.000 1.116 99 S CA -0.205 58.136 58.200 0.234 0.000 0.992 99 S CB 1.766 65.084 63.200 0.197 0.000 1.028 99 S HN 0.985 nan 8.310 nan 0.000 0.484 100 G N 1.442 110.531 108.800 0.481 0.000 2.327 100 G HA2 0.398 4.356 3.960 -0.002 0.000 0.291 100 G HA3 0.398 4.356 3.960 -0.002 0.000 0.291 100 G C -1.038 174.148 174.900 0.475 0.000 1.290 100 G CA 0.001 45.414 45.100 0.522 0.000 0.857 100 G HN 1.605 nan 8.290 nan 0.000 0.520 101 c N -1.212 117.618 118.600 0.384 0.000 2.626 101 c HA 0.903 5.472 4.570 -0.002 0.000 0.310 101 c C -0.442 173.802 174.090 0.257 0.000 1.191 101 c CA -0.958 55.519 56.329 0.247 0.000 1.517 101 c CB 1.396 43.989 42.510 0.139 0.000 2.102 101 c HN 1.019 nan 8.230 nan 0.000 0.479 102 E N 1.664 121.972 120.200 0.180 0.000 2.165 102 E HA 0.657 5.006 4.350 -0.002 0.000 0.266 102 E C -1.332 175.317 176.600 0.082 0.000 0.889 102 E CA -0.392 56.112 56.400 0.173 0.000 0.756 102 E CB 1.676 31.497 29.700 0.202 0.000 1.131 102 E HN 0.704 nan 8.360 nan 0.000 0.411 103 V N 3.397 123.362 119.914 0.085 0.000 2.555 103 V HA 0.531 4.650 4.120 -0.002 0.000 0.302 103 V C 0.824 176.933 176.094 0.025 0.000 1.038 103 V CA -0.633 61.697 62.300 0.051 0.000 0.887 103 V CB 1.643 33.505 31.823 0.066 0.000 0.991 103 V HN 0.802 nan 8.190 nan 0.000 0.434 104 G N 1.757 110.558 108.800 0.002 0.000 2.616 104 G HA2 0.341 4.300 3.960 -0.002 0.000 0.268 104 G HA3 0.341 4.300 3.960 -0.002 0.000 0.268 104 G C 1.115 176.008 174.900 -0.011 0.000 1.213 104 G CA 0.292 45.380 45.100 -0.020 0.000 0.926 104 G HN 0.951 nan 8.290 nan 0.000 0.523 105 S N -0.511 115.173 115.700 -0.026 0.000 2.442 105 S HA -0.160 4.309 4.470 -0.002 0.000 0.236 105 S C 1.436 176.037 174.600 0.002 0.000 1.007 105 S CA 1.569 59.766 58.200 -0.005 0.000 0.965 105 S CB -0.156 63.032 63.200 -0.019 0.000 0.773 105 S HN 0.691 nan 8.310 nan 0.000 0.504 106 D N 0.568 120.964 120.400 -0.007 0.000 2.349 106 D HA 0.226 4.864 4.640 -0.002 0.000 0.224 106 D C 1.408 177.703 176.300 -0.008 0.000 1.029 106 D CA 0.563 54.558 54.000 -0.009 0.000 0.879 106 D CB -0.805 39.987 40.800 -0.013 0.000 0.906 106 D HN 0.554 nan 8.370 nan 0.000 0.528 107 G N 0.185 108.984 108.800 -0.000 0.000 2.179 107 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 107 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 107 G C 0.242 175.136 174.900 -0.010 0.000 0.977 107 G CA -0.179 44.919 45.100 -0.003 0.000 0.641 107 G HN 0.343 nan 8.290 nan 0.000 0.533 108 R N -0.324 120.170 120.500 -0.011 0.000 2.410 108 R HA 0.489 4.828 4.340 -0.002 0.000 0.288 108 R C 0.351 176.642 176.300 -0.014 0.000 1.051 108 R CA -0.990 55.100 56.100 -0.016 0.000 1.021 108 R CB 1.217 31.505 30.300 -0.019 0.000 1.032 108 R HN 0.312 nan 8.270 nan 0.000 0.481 109 L N 3.362 124.572 121.223 -0.020 0.000 2.462 109 L HA 0.018 4.357 4.340 -0.002 0.000 0.272 109 L C 0.914 177.764 176.870 -0.032 0.000 1.166 109 L CA 0.670 55.496 54.840 -0.023 0.000 0.880 109 L CB 0.306 42.346 42.059 -0.033 0.000 1.142 109 L HN 0.655 nan 8.230 nan 0.000 0.473 110 L N 3.425 124.630 121.223 -0.030 0.000 2.253 110 L HA 0.241 4.580 4.340 -0.002 0.000 0.205 110 L C 0.508 177.331 176.870 -0.078 0.000 1.078 110 L CA 0.129 54.945 54.840 -0.039 0.000 0.805 110 L CB 0.058 42.106 42.059 -0.018 0.000 0.963 110 L HN 0.691 nan 8.230 nan 0.000 0.459 111 R N -0.643 119.784 120.500 -0.123 0.000 2.561 111 R HA 0.480 4.819 4.340 -0.002 0.000 0.266 111 R C -1.010 175.057 176.300 -0.390 0.000 1.091 111 R CA -0.164 55.770 56.100 -0.277 0.000 0.927 111 R CB 1.503 31.582 30.300 -0.367 0.000 1.240 111 R HN -0.027 nan 8.270 nan 0.000 0.449 112 G N 2.617 111.191 108.800 -0.377 0.000 2.388 112 G HA2 0.571 4.530 3.960 -0.002 0.000 0.330 112 G HA3 0.571 4.530 3.960 -0.002 0.000 0.330 112 G C -1.581 173.119 174.900 -0.334 0.000 1.142 112 G CA -0.292 44.663 45.100 -0.242 0.000 0.908 112 G HN 0.369 nan 8.290 nan 0.000 0.473 113 Y N 0.031 120.404 120.300 0.121 0.000 2.376 113 Y HA 0.568 5.117 4.550 -0.002 0.000 0.340 113 Y C 0.180 176.170 175.900 0.151 0.000 0.965 113 Y CA -0.930 57.239 58.100 0.116 0.000 1.078 113 Y CB 2.946 41.462 38.460 0.094 0.000 1.193 113 Y HN 0.472 nan 8.280 nan 0.000 0.452 114 Q N 2.905 122.900 119.800 0.326 0.000 3.550 114 Q HA 0.347 4.686 4.340 -0.002 0.000 0.206 114 Q C -1.858 174.390 176.000 0.414 0.000 0.891 114 Q CA -0.344 55.660 55.803 0.335 0.000 0.737 114 Q CB 0.813 29.791 28.738 0.400 0.000 1.417 114 Q HN 0.735 nan 8.270 nan 0.000 0.460 115 Q N 1.934 121.892 119.800 0.264 0.000 2.333 115 Q HA 0.542 4.881 4.340 -0.002 0.000 0.267 115 Q C -1.175 174.950 176.000 0.208 0.000 1.012 115 Q CA -0.776 55.206 55.803 0.297 0.000 0.824 115 Q CB 2.175 31.025 28.738 0.187 0.000 1.290 115 Q HN 0.447 nan 8.270 nan 0.000 0.449 116 Y N 0.166 120.654 120.300 0.313 0.000 2.485 116 Y HA 0.756 5.304 4.550 -0.002 0.000 0.345 116 Y C -0.303 175.777 175.900 0.301 0.000 0.998 116 Y CA -0.842 57.446 58.100 0.313 0.000 1.059 116 Y CB 2.262 40.955 38.460 0.388 0.000 1.234 116 Y HN 0.695 nan 8.280 nan 0.000 0.461 117 A N 1.859 124.926 122.820 0.411 0.000 2.475 117 A HA 0.685 5.003 4.320 -0.002 0.000 0.301 117 A C -2.472 175.302 177.584 0.317 0.000 1.059 117 A CA -0.676 51.559 52.037 0.331 0.000 0.710 117 A CB 1.184 20.302 19.000 0.196 0.000 1.288 117 A HN 0.629 nan 8.150 nan 0.000 0.408 118 Y N 1.313 121.695 120.300 0.136 0.000 2.331 118 Y HA 0.444 4.993 4.550 -0.002 0.000 0.334 118 Y C -0.162 175.740 175.900 0.004 0.000 0.960 118 Y CA -0.847 57.261 58.100 0.014 0.000 1.130 118 Y CB 1.149 39.563 38.460 -0.076 0.000 1.164 118 Y HN 0.888 nan 8.280 nan 0.000 0.458 119 D N 4.416 124.536 120.400 -0.467 0.000 2.751 119 D HA -0.190 4.448 4.640 -0.002 0.000 0.233 119 D C 1.149 177.374 176.300 -0.125 0.000 1.149 119 D CA 1.971 55.761 54.000 -0.351 0.000 0.682 119 D CB -1.178 39.343 40.800 -0.466 0.000 1.068 119 D HN 1.261 nan 8.370 nan 0.000 0.429 120 G N -1.939 106.837 108.800 -0.041 0.000 2.159 120 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.256 120 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.256 120 G C 0.420 175.348 174.900 0.048 0.000 0.977 120 G CA 0.369 45.475 45.100 0.010 0.000 0.652 120 G HN 0.619 nan 8.290 nan 0.000 0.531 121 C N 0.848 120.198 119.300 0.083 0.000 2.507 121 C HA 0.601 5.060 4.460 -0.002 0.000 0.319 121 C C 0.173 175.279 174.990 0.194 0.000 1.208 121 C CA -1.350 57.741 59.018 0.121 0.000 1.619 121 C CB 1.498 29.309 27.740 0.118 0.000 2.230 121 C HN 0.459 nan 8.230 nan 0.000 0.492 122 D N 0.612 121.121 120.400 0.181 0.000 2.571 122 D HA -0.000 4.638 4.640 -0.002 0.000 0.231 122 D C -0.035 176.443 176.300 0.298 0.000 1.133 122 D CA 0.674 54.809 54.000 0.225 0.000 0.862 122 D CB 0.583 41.486 40.800 0.170 0.000 1.179 122 D HN 0.733 nan 8.370 nan 0.000 0.474 123 Y N 2.350 122.778 120.300 0.212 0.000 2.740 123 Y HA 0.388 4.937 4.550 -0.002 0.000 0.257 123 Y C 0.189 176.178 175.900 0.148 0.000 1.064 123 Y CA 0.042 58.259 58.100 0.194 0.000 1.351 123 Y CB 0.702 39.296 38.460 0.223 0.000 1.439 123 Y HN 0.431 nan 8.280 nan 0.000 0.488 124 I N 0.444 121.194 120.570 0.299 0.000 2.918 124 I HA 0.656 4.825 4.170 -0.002 0.000 0.301 124 I C -1.950 174.458 176.117 0.485 0.000 1.312 124 I CA -0.984 60.451 61.300 0.224 0.000 1.007 124 I CB 2.150 40.151 38.000 0.000 0.000 1.281 124 I HN 0.177 nan 8.210 nan 0.000 0.440 125 A N 5.368 128.507 122.820 0.531 0.000 2.574 125 A HA 0.640 4.958 4.320 -0.002 0.000 0.297 125 A C -1.958 175.969 177.584 0.572 0.000 1.062 125 A CA -0.510 51.864 52.037 0.563 0.000 0.686 125 A CB 1.636 20.846 19.000 0.351 0.000 1.285 125 A HN 0.646 nan 8.150 nan 0.000 0.403 126 L N 1.911 123.371 121.223 0.396 0.000 2.367 126 L HA 0.345 4.683 4.340 -0.002 0.000 0.275 126 L C 0.002 176.830 176.870 -0.070 0.000 1.129 126 L CA -0.081 54.661 54.840 -0.163 0.000 0.839 126 L CB 0.177 42.049 42.059 -0.311 0.000 1.133 126 L HN 0.693 nan 8.230 nan 0.000 0.453 127 N N 3.297 121.907 118.700 -0.150 0.000 2.424 127 N HA 0.050 4.788 4.740 -0.002 0.000 0.257 127 N C 0.726 176.177 175.510 -0.098 0.000 1.250 127 N CA -0.223 52.784 53.050 -0.072 0.000 0.946 127 N CB 0.571 39.021 38.487 -0.063 0.000 1.175 127 N HN 0.635 nan 8.380 nan 0.000 0.477 128 E N 0.074 120.235 120.200 -0.064 0.000 2.219 128 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 128 E C 0.474 177.021 176.600 -0.089 0.000 0.998 128 E CA 1.338 57.690 56.400 -0.080 0.000 0.818 128 E CB -0.034 29.633 29.700 -0.055 0.000 0.741 128 E HN 0.584 nan 8.360 nan 0.000 0.477 129 D N 0.220 120.568 120.400 -0.087 0.000 2.348 129 D HA -0.148 4.490 4.640 -0.002 0.000 0.216 129 D C 0.904 177.139 176.300 -0.108 0.000 0.970 129 D CA 0.320 54.269 54.000 -0.084 0.000 0.889 129 D CB -0.310 40.447 40.800 -0.072 0.000 0.912 129 D HN 0.187 nan 8.370 nan 0.000 0.524 130 L N -1.621 119.513 121.223 -0.149 0.000 4.001 130 L HA -0.314 4.024 4.340 -0.002 0.000 0.413 130 L C 0.886 177.636 176.870 -0.201 0.000 1.185 130 L CA 0.996 55.730 54.840 -0.175 0.000 0.963 130 L CB -1.541 40.452 42.059 -0.110 0.000 1.976 130 L HN 0.247 nan 8.230 nan 0.000 0.939 131 K N -1.383 118.882 120.400 -0.224 0.000 2.548 131 K HA 0.177 4.495 4.320 -0.002 0.000 0.209 131 K C 0.785 177.234 176.600 -0.250 0.000 1.420 131 K CA 0.890 57.063 56.287 -0.190 0.000 0.985 131 K CB 1.152 33.594 32.500 -0.097 0.000 1.249 131 K HN 0.440 nan 8.250 nan 0.000 0.557 132 T N -1.685 112.691 114.554 -0.297 0.000 2.930 132 T HA 0.568 4.917 4.350 -0.002 0.000 0.290 132 T C -1.218 173.261 174.700 -0.369 0.000 1.052 132 T CA -0.833 61.123 62.100 -0.239 0.000 1.017 132 T CB 1.281 70.118 68.868 -0.052 0.000 1.137 132 T HN 0.095 nan 8.240 nan 0.000 0.511 133 W N 0.159 121.516 121.300 0.096 0.000 2.639 133 W HA 0.594 5.252 4.660 -0.003 0.000 0.347 133 W C -0.209 176.354 176.519 0.075 0.000 1.067 133 W CA -0.750 56.665 57.345 0.117 0.000 1.218 133 W CB 1.839 31.394 29.460 0.157 0.000 1.393 133 W HN 0.573 nan 8.180 nan 0.000 0.557 134 T N 2.495 117.249 114.554 0.332 0.000 2.788 134 T HA 0.608 4.956 4.350 -0.002 0.000 0.296 134 T C -0.338 174.459 174.700 0.162 0.000 1.009 134 T CA -0.428 61.788 62.100 0.192 0.000 0.949 134 T CB 0.514 69.471 68.868 0.147 0.000 0.946 134 T HN 0.483 nan 8.240 nan 0.000 0.453 135 A N 2.251 125.112 122.820 0.067 0.000 2.290 135 A HA 0.749 5.068 4.320 -0.002 0.000 0.310 135 A C 1.226 178.777 177.584 -0.056 0.000 1.202 135 A CA -0.617 51.383 52.037 -0.063 0.000 0.837 135 A CB 0.603 19.518 19.000 -0.141 0.000 1.139 135 A HN 0.928 nan 8.150 nan 0.000 0.509 136 A N 2.020 124.793 122.820 -0.078 0.000 2.123 136 A HA 0.379 4.698 4.320 -0.002 0.000 0.214 136 A C 0.542 178.113 177.584 -0.021 0.000 1.152 136 A CA 1.431 53.461 52.037 -0.012 0.000 0.728 136 A CB -0.308 18.724 19.000 0.053 0.000 0.814 136 A HN 0.938 nan 8.150 nan 0.000 0.464 137 D N -3.335 117.012 120.400 -0.089 0.000 2.759 137 D HA 0.246 4.884 4.640 -0.002 0.000 0.321 137 D C 0.768 176.977 176.300 -0.152 0.000 1.267 137 D CA -0.116 53.844 54.000 -0.066 0.000 0.933 137 D CB -0.276 40.541 40.800 0.029 0.000 1.431 137 D HN 0.021 nan 8.370 nan 0.000 0.504 138 M N -1.130 118.379 119.600 -0.153 0.000 2.319 138 M HA 0.236 4.715 4.480 -0.002 0.000 0.265 138 M C 1.775 177.889 176.300 -0.309 0.000 1.068 138 M CA 1.453 56.628 55.300 -0.208 0.000 1.118 138 M CB -0.422 32.070 32.600 -0.179 0.000 1.395 138 M HN 0.355 nan 8.290 nan 0.000 0.435 139 A N 1.566 124.173 122.820 -0.355 0.000 1.883 139 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 139 A C 2.508 179.868 177.584 -0.373 0.000 1.186 139 A CA 2.233 54.016 52.037 -0.423 0.000 0.624 139 A CB -1.139 17.557 19.000 -0.506 0.000 0.822 139 A HN 0.658 nan 8.150 nan 0.000 0.444 140 A N -0.681 121.810 122.820 -0.549 0.000 2.067 140 A HA 0.064 4.383 4.320 -0.002 0.000 0.219 140 A C 2.056 179.339 177.584 -0.502 0.000 1.158 140 A CA 1.245 52.756 52.037 -0.877 0.000 0.661 140 A CB -0.536 17.785 19.000 -1.130 0.000 0.801 140 A HN 0.489 nan 8.150 nan 0.000 0.452 141 L N -0.272 120.738 121.223 -0.355 0.000 2.201 141 L HA -0.142 4.196 4.340 -0.002 0.000 0.212 141 L C 2.159 178.881 176.870 -0.247 0.000 1.105 141 L CA 0.433 55.124 54.840 -0.249 0.000 0.775 141 L CB -0.393 41.551 42.059 -0.192 0.000 0.913 141 L HN 0.322 nan 8.230 nan 0.000 0.440 142 I N -0.368 120.009 120.570 -0.322 0.000 2.202 142 I HA -0.227 3.941 4.170 -0.002 0.000 0.242 142 I C 2.508 178.457 176.117 -0.280 0.000 1.091 142 I CA 1.618 62.734 61.300 -0.305 0.000 1.368 142 I CB -1.594 36.100 38.000 -0.511 0.000 1.058 142 I HN 0.227 nan 8.210 nan 0.000 0.410 143 T N 0.876 115.200 114.554 -0.384 0.000 2.746 143 T HA -0.205 4.143 4.350 -0.002 0.000 0.267 143 T C 1.979 176.227 174.700 -0.753 0.000 1.039 143 T CA 1.552 63.250 62.100 -0.670 0.000 1.142 143 T CB -0.134 68.226 68.868 -0.846 0.000 0.866 143 T HN 0.280 nan 8.240 nan 0.000 0.444 144 K N 0.133 120.217 120.400 -0.525 0.000 2.009 144 K HA -0.254 4.065 4.320 -0.002 0.000 0.210 144 K C 2.287 178.801 176.600 -0.145 0.000 1.049 144 K CA 1.912 57.996 56.287 -0.339 0.000 0.929 144 K CB -0.250 32.163 32.500 -0.144 0.000 0.714 144 K HN 0.420 nan 8.250 nan 0.000 0.440 145 H N 0.789 119.758 119.070 -0.169 0.000 2.319 145 H HA -0.128 4.427 4.556 -0.002 0.000 0.299 145 H C 2.037 177.331 175.328 -0.057 0.000 1.092 145 H CA 2.404 58.401 56.048 -0.084 0.000 1.302 145 H CB -0.002 29.700 29.762 -0.100 0.000 1.373 145 H HN 0.170 nan 8.280 nan 0.000 0.497 146 K N -0.554 119.746 120.400 -0.166 0.000 2.032 146 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 146 K C 1.770 178.376 176.600 0.011 0.000 1.048 146 K CA 1.661 57.866 56.287 -0.137 0.000 0.927 146 K CB -0.302 32.124 32.500 -0.123 0.000 0.712 146 K HN 0.366 nan 8.250 nan 0.000 0.441 147 W N 1.762 122.913 121.300 -0.247 0.000 2.436 147 W HA -0.030 4.628 4.660 -0.003 0.000 0.284 147 W C 1.838 178.326 176.519 -0.052 0.000 1.225 147 W CA 0.616 57.829 57.345 -0.220 0.000 1.271 147 W CB -0.553 28.587 29.460 -0.534 0.000 1.114 147 W HN 0.287 nan 8.180 nan 0.000 0.559 148 E N -0.273 120.021 120.200 0.157 0.000 2.072 148 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 148 E C 2.116 178.741 176.600 0.041 0.000 0.985 148 E CA 1.049 57.542 56.400 0.155 0.000 0.801 148 E CB -0.216 29.553 29.700 0.117 0.000 0.750 148 E HN 0.132 nan 8.360 nan 0.000 0.452 149 Q N 0.048 119.797 119.800 -0.086 0.000 2.119 149 Q HA -0.062 4.276 4.340 -0.002 0.000 0.201 149 Q C 1.960 177.951 176.000 -0.015 0.000 0.972 149 Q CA 1.335 57.083 55.803 -0.092 0.000 0.847 149 Q CB -0.191 28.427 28.738 -0.201 0.000 0.903 149 Q HN 0.242 nan 8.270 nan 0.000 0.433 150 A N -0.284 122.548 122.820 0.019 0.000 2.218 150 A HA 0.345 4.664 4.320 -0.002 0.000 0.209 150 A C 1.350 178.957 177.584 0.037 0.000 1.168 150 A CA 0.819 52.874 52.037 0.030 0.000 0.804 150 A CB -0.205 18.820 19.000 0.042 0.000 0.834 150 A HN 0.391 nan 8.150 nan 0.000 0.482 151 G N 0.101 108.943 108.800 0.070 0.000 2.225 151 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.264 151 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.264 151 G C 0.542 175.492 174.900 0.084 0.000 1.060 151 G CA 0.948 46.097 45.100 0.082 0.000 0.833 151 G HN 0.597 nan 8.290 nan 0.000 0.498 152 E N 0.264 120.523 120.200 0.100 0.000 2.110 152 E HA 0.100 4.448 4.350 -0.002 0.000 0.193 152 E C 2.712 179.431 176.600 0.199 0.000 0.988 152 E CA 2.301 58.709 56.400 0.013 0.000 0.804 152 E CB -0.534 28.951 29.700 -0.358 0.000 0.745 152 E HN 1.043 nan 8.360 nan 0.000 0.458 153 A N 0.460 123.503 122.820 0.371 0.000 1.908 153 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 153 A C 2.023 179.621 177.584 0.024 0.000 1.181 153 A CA 1.954 54.057 52.037 0.110 0.000 0.627 153 A CB -0.653 18.302 19.000 -0.076 0.000 0.818 153 A HN 0.324 nan 8.150 nan 0.000 0.445 154 E N -0.716 119.513 120.200 0.048 0.000 2.106 154 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 154 E C 2.170 178.792 176.600 0.037 0.000 0.984 154 E CA 1.172 57.588 56.400 0.027 0.000 0.806 154 E CB -0.219 29.498 29.700 0.029 0.000 0.750 154 E HN 0.627 nan 8.360 nan 0.000 0.458 155 R N 0.463 120.988 120.500 0.042 0.000 2.081 155 R HA -0.099 4.239 4.340 -0.002 0.000 0.235 155 R C 2.078 178.427 176.300 0.082 0.000 1.131 155 R CA 1.127 57.253 56.100 0.043 0.000 0.960 155 R CB -0.213 30.089 30.300 0.003 0.000 0.856 155 R HN 0.197 nan 8.270 nan 0.000 0.436 156 L N -0.051 121.220 121.223 0.081 0.000 2.093 156 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 156 L C 2.842 179.799 176.870 0.144 0.000 1.085 156 L CA 1.186 56.108 54.840 0.136 0.000 0.755 156 L CB -0.451 41.683 42.059 0.124 0.000 0.904 156 L HN 0.247 nan 8.230 nan 0.000 0.435 157 R N 0.507 121.043 120.500 0.060 0.000 2.083 157 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 157 R C 2.330 178.659 176.300 0.050 0.000 1.137 157 R CA 1.605 57.723 56.100 0.029 0.000 0.951 157 R CB -0.250 30.043 30.300 -0.010 0.000 0.851 157 R HN 0.336 nan 8.270 nan 0.000 0.434 158 A N 0.010 122.869 122.820 0.066 0.000 1.902 158 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 158 A C 2.032 179.671 177.584 0.092 0.000 1.181 158 A CA 1.436 53.511 52.037 0.064 0.000 0.623 158 A CB -0.884 18.156 19.000 0.067 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.443 159 Y N 0.443 120.772 120.300 0.048 0.000 2.163 159 Y HA -0.117 4.431 4.550 -0.003 0.000 0.288 159 Y C 1.911 177.869 175.900 0.097 0.000 1.136 159 Y CA 1.821 59.968 58.100 0.079 0.000 1.147 159 Y CB -0.338 38.171 38.460 0.081 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.162 121.417 121.223 0.053 0.000 2.046 160 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 160 L C 2.224 179.046 176.870 -0.080 0.000 1.077 160 L CA 1.903 56.728 54.840 -0.024 0.000 0.747 160 L CB -0.471 41.648 42.059 0.100 0.000 0.896 160 L HN 0.301 nan 8.230 nan 0.000 0.432 161 E N -0.755 119.416 120.200 -0.049 0.000 2.299 161 E HA -0.017 4.331 4.350 -0.002 0.000 0.193 161 E C 1.788 178.352 176.600 -0.060 0.000 0.998 161 E CA 0.599 56.971 56.400 -0.046 0.000 0.851 161 E CB 0.157 29.840 29.700 -0.029 0.000 0.795 161 E HN 0.539 nan 8.360 nan 0.000 0.492 162 G N 0.484 109.238 108.800 -0.076 0.000 2.534 162 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.224 162 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.224 162 G C 1.421 176.261 174.900 -0.100 0.000 1.822 162 G CA 0.396 45.454 45.100 -0.070 0.000 0.805 162 G HN 0.027 nan 8.290 nan 0.000 0.649 163 T N 0.610 115.110 114.554 -0.091 0.000 2.624 163 T HA -0.285 4.064 4.350 -0.002 0.000 0.268 163 T C 2.299 176.978 174.700 -0.035 0.000 1.041 163 T CA 1.758 63.846 62.100 -0.020 0.000 1.159 163 T CB -0.734 68.199 68.868 0.109 0.000 0.863 163 T HN 0.363 nan 8.240 nan 0.000 0.434 164 c N 1.053 119.405 118.600 -0.413 0.000 2.432 164 c HA -0.055 4.514 4.570 -0.002 0.000 0.277 164 c C 2.803 176.908 174.090 0.025 0.000 1.249 164 c CA 0.720 56.920 56.329 -0.216 0.000 1.725 164 c CB -1.266 41.019 42.510 -0.376 0.000 2.028 164 c HN 0.420 nan 8.230 nan 0.000 0.477 165 V N 0.715 120.603 119.914 -0.043 0.000 2.343 165 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 165 V C 2.381 178.443 176.094 -0.054 0.000 1.051 165 V CA 2.399 64.687 62.300 -0.019 0.000 1.036 165 V CB -0.832 30.968 31.823 -0.039 0.000 0.654 165 V HN 0.602 nan 8.190 nan 0.000 0.451 166 E N -1.034 119.100 120.200 -0.111 0.000 2.051 166 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 166 E C 2.043 178.442 176.600 -0.335 0.000 0.991 166 E CA 1.882 58.140 56.400 -0.237 0.000 0.799 166 E CB -0.239 29.269 29.700 -0.320 0.000 0.748 166 E HN 0.713 nan 8.360 nan 0.000 0.449 167 W N 0.667 121.856 121.300 -0.186 0.000 2.381 167 W HA -0.122 4.536 4.660 -0.003 0.000 0.301 167 W C 2.215 178.402 176.519 -0.553 0.000 1.205 167 W CA 0.210 57.317 57.345 -0.397 0.000 1.285 167 W CB -0.363 28.988 29.460 -0.182 0.000 1.133 167 W HN 0.134 nan 8.180 nan 0.000 0.521 168 L N 1.157 122.400 121.223 0.033 0.000 2.079 168 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 168 L C 2.458 179.298 176.870 -0.050 0.000 1.081 168 L CA 1.954 56.841 54.840 0.078 0.000 0.752 168 L CB -0.870 41.263 42.059 0.123 0.000 0.896 168 L HN -0.017 nan 8.230 nan 0.000 0.433 169 R N -0.561 119.875 120.500 -0.107 0.000 2.075 169 R HA -0.197 4.142 4.340 -0.002 0.000 0.232 169 R C 2.590 178.791 176.300 -0.164 0.000 1.126 169 R CA 1.626 57.649 56.100 -0.128 0.000 0.963 169 R CB -0.273 29.948 30.300 -0.131 0.000 0.858 169 R HN 0.421 nan 8.270 nan 0.000 0.435 170 R N -0.666 119.687 120.500 -0.245 0.000 2.096 170 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 170 R C 1.646 177.904 176.300 -0.070 0.000 1.127 170 R CA 1.610 57.574 56.100 -0.225 0.000 0.968 170 R CB -0.227 29.849 30.300 -0.374 0.000 0.861 170 R HN 0.263 nan 8.270 nan 0.000 0.440 171 Y N 0.436 120.765 120.300 0.048 0.000 2.314 171 Y HA -0.038 4.511 4.550 -0.002 0.000 0.293 171 Y C 2.006 177.731 175.900 -0.292 0.000 1.129 171 Y CA 0.519 58.632 58.100 0.021 0.000 1.201 171 Y CB -0.395 38.065 38.460 -0.001 0.000 0.999 171 Y HN 0.024 nan 8.280 nan 0.000 0.541 172 L N 0.095 121.233 121.223 -0.142 0.000 2.093 172 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 172 L C 2.579 179.272 176.870 -0.294 0.000 1.085 172 L CA 1.421 56.075 54.840 -0.311 0.000 0.755 172 L CB -0.434 41.446 42.059 -0.298 0.000 0.904 172 L HN 0.153 nan 8.230 nan 0.000 0.435 173 K N 0.949 121.238 120.400 -0.186 0.000 1.978 173 K HA -0.225 4.094 4.320 -0.002 0.000 0.214 173 K C 1.690 178.200 176.600 -0.150 0.000 1.049 173 K CA 2.251 58.452 56.287 -0.144 0.000 0.939 173 K CB -0.286 32.157 32.500 -0.095 0.000 0.721 173 K HN 0.392 nan 8.250 nan 0.000 0.441 174 N N -0.556 118.091 118.700 -0.089 0.000 2.149 174 N HA -0.131 4.607 4.740 -0.002 0.000 0.188 174 N C 1.589 176.979 175.510 -0.200 0.000 1.019 174 N CA 0.944 53.991 53.050 -0.006 0.000 0.857 174 N CB -0.157 38.470 38.487 0.234 0.000 0.997 174 N HN 0.399 nan 8.380 nan 0.000 0.426 175 G N 0.448 108.785 108.800 -0.770 0.000 3.189 175 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.225 175 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.225 175 G C 0.912 175.338 174.900 -0.791 0.000 1.159 175 G CA -0.382 43.783 45.100 -1.559 0.000 0.763 175 G HN 0.312 nan 8.290 nan 0.000 0.549 176 N N 1.644 120.074 118.700 -0.449 0.000 2.053 176 N HA -0.329 4.409 4.740 -0.002 0.000 0.200 176 N C 2.364 177.759 175.510 -0.192 0.000 1.041 176 N CA 2.155 55.043 53.050 -0.270 0.000 0.882 176 N CB -0.328 38.057 38.487 -0.170 0.000 1.080 176 N HN 0.185 nan 8.380 nan 0.000 0.481 177 A N -0.712 122.028 122.820 -0.132 0.000 2.139 177 A HA -0.110 4.208 4.320 -0.002 0.000 0.221 177 A C 2.140 179.694 177.584 -0.050 0.000 1.159 177 A CA 2.179 54.177 52.037 -0.066 0.000 0.662 177 A CB -0.575 18.408 19.000 -0.029 0.000 0.796 177 A HN 0.665 nan 8.150 nan 0.000 0.463 178 T N -0.695 113.799 114.554 -0.099 0.000 3.044 178 T HA 0.157 4.506 4.350 -0.002 0.000 0.237 178 T C 1.800 176.489 174.700 -0.018 0.000 1.001 178 T CA 0.684 62.767 62.100 -0.028 0.000 1.160 178 T CB -0.304 68.602 68.868 0.064 0.000 0.889 178 T HN 0.302 nan 8.240 nan 0.000 0.442 179 L N 1.129 122.280 121.223 -0.121 0.000 1.971 179 L HA -0.097 4.241 4.340 -0.002 0.000 0.215 179 L C 2.521 179.432 176.870 0.067 0.000 1.072 179 L CA 1.493 56.311 54.840 -0.037 0.000 0.758 179 L CB -0.806 41.127 42.059 -0.210 0.000 0.889 179 L HN 0.209 nan 8.230 nan 0.000 0.433 180 L N -0.664 120.572 121.223 0.022 0.000 2.131 180 L HA -0.149 4.189 4.340 -0.002 0.000 0.210 180 L C 1.456 178.401 176.870 0.126 0.000 1.092 180 L CA 0.037 54.923 54.840 0.077 0.000 0.759 180 L CB -0.483 41.601 42.059 0.040 0.000 0.903 180 L HN 0.212 nan 8.230 nan 0.000 0.435 181 R N 1.526 122.100 120.500 0.124 0.000 2.598 181 R HA -0.073 4.266 4.340 -0.002 0.000 0.266 181 R C -0.219 176.249 176.300 0.279 0.000 0.977 181 R CA 0.887 57.082 56.100 0.158 0.000 1.097 181 R CB -0.024 30.342 30.300 0.110 0.000 0.911 181 R HN 0.310 nan 8.270 nan 0.000 0.419 182 T N -0.310 114.396 114.554 0.253 0.000 2.900 182 T HA 0.551 4.899 4.350 -0.002 0.000 0.303 182 T C -1.278 173.612 174.700 0.317 0.000 1.142 182 T CA -1.076 61.222 62.100 0.330 0.000 1.007 182 T CB 1.905 70.894 68.868 0.201 0.000 1.156 182 T HN 0.463 nan 8.240 nan 0.000 0.490 183 D N 1.619 122.267 120.400 0.413 0.000 2.549 183 D HA 0.482 5.121 4.640 -0.002 0.000 0.251 183 D C -0.059 176.456 176.300 0.359 0.000 1.153 183 D CA -0.430 53.767 54.000 0.328 0.000 0.861 183 D CB 1.569 42.558 40.800 0.314 0.000 1.207 183 D HN 0.753 nan 8.370 nan 0.000 0.543 184 S N 2.341 118.207 115.700 0.276 0.000 2.585 184 S HA 0.425 4.894 4.470 -0.002 0.000 0.273 184 S C -2.254 172.431 174.600 0.142 0.000 1.339 184 S CA -1.194 57.151 58.200 0.241 0.000 1.028 184 S CB 0.630 63.938 63.200 0.180 0.000 0.906 184 S HN 0.212 nan 8.310 nan 0.000 0.528 185 P HA 0.242 nan 4.420 nan 0.000 0.275 185 P C -1.062 176.299 177.300 0.102 0.000 1.227 185 P CA -0.438 62.700 63.100 0.063 0.000 0.781 185 P CB 0.472 32.025 31.700 -0.245 0.000 0.906 186 K N 1.879 122.380 120.400 0.168 0.000 2.234 186 K HA 0.626 4.945 4.320 -0.002 0.000 0.277 186 K C -0.077 176.643 176.600 0.200 0.000 1.038 186 K CA -0.501 55.873 56.287 0.144 0.000 0.888 186 K CB 1.411 33.989 32.500 0.129 0.000 1.091 186 K HN 0.509 nan 8.250 nan 0.000 0.467 187 A N 3.062 125.987 122.820 0.176 0.000 2.386 187 A HA 0.721 5.039 4.320 -0.002 0.000 0.308 187 A C -1.057 176.715 177.584 0.314 0.000 1.128 187 A CA -0.597 51.579 52.037 0.232 0.000 0.789 187 A CB 1.055 20.115 19.000 0.100 0.000 1.325 187 A HN 0.947 nan 8.150 nan 0.000 0.437 188 H N -1.917 117.266 119.070 0.188 0.000 2.950 188 H HA 0.589 5.143 4.556 -0.002 0.000 0.307 188 H C -2.299 173.230 175.328 0.334 0.000 1.403 188 H CA -0.748 55.417 56.048 0.196 0.000 1.145 188 H CB 0.402 30.250 29.762 0.144 0.000 1.844 188 H HN 0.572 nan 8.280 nan 0.000 0.515 189 V N 1.794 121.911 119.914 0.338 0.000 2.555 189 V HA 0.506 4.625 4.120 -0.002 0.000 0.302 189 V C 0.403 176.843 176.094 0.577 0.000 1.038 189 V CA -0.166 62.394 62.300 0.433 0.000 0.887 189 V CB 1.557 33.714 31.823 0.557 0.000 0.991 189 V HN 1.032 nan 8.190 nan 0.000 0.434 190 T N 0.116 114.959 114.554 0.482 0.000 2.912 190 T HA 0.549 4.897 4.350 -0.002 0.000 0.288 190 T C -0.773 173.913 174.700 -0.024 0.000 1.030 190 T CA -0.641 61.669 62.100 0.349 0.000 1.020 190 T CB 1.869 70.967 68.868 0.384 0.000 1.056 190 T HN 0.716 nan 8.240 nan 0.000 0.480 191 H N 1.299 119.976 119.070 -0.655 0.000 2.489 191 H HA 0.401 4.955 4.556 -0.003 0.000 0.343 191 H C -1.010 173.850 175.328 -0.779 0.000 1.086 191 H CA -0.467 55.034 56.048 -0.911 0.000 1.198 191 H CB 1.041 29.706 29.762 -1.829 0.000 1.490 191 H HN 0.799 nan 8.280 nan 0.000 0.504 192 H N 2.509 121.348 119.070 -0.386 0.000 2.806 192 H HA 0.192 4.746 4.556 -0.003 0.000 0.367 192 H C -0.258 174.925 175.328 -0.242 0.000 1.136 192 H CA -0.867 55.060 56.048 -0.202 0.000 1.178 192 H CB 1.927 31.574 29.762 -0.193 0.000 1.718 192 H HN 0.496 nan 8.280 nan 0.000 0.540 193 S N 2.420 118.118 115.700 -0.002 0.000 2.572 193 S HA 0.262 4.730 4.470 -0.002 0.000 0.279 193 S C 0.577 175.139 174.600 -0.065 0.000 1.341 193 S CA -0.521 57.657 58.200 -0.037 0.000 1.043 193 S CB 0.705 63.905 63.200 -0.001 0.000 0.887 193 S HN 0.359 nan 8.310 nan 0.000 0.516 194 R N 0.821 121.270 120.500 -0.085 0.000 2.867 194 R HA 0.474 4.813 4.340 -0.002 0.000 0.268 194 R C -3.069 173.194 176.300 -0.062 0.000 1.014 194 R CA -2.516 53.531 56.100 -0.087 0.000 0.946 194 R CB 0.336 30.561 30.300 -0.124 0.000 1.208 194 R HN 0.326 nan 8.270 nan 0.000 0.477 195 P HA 0.014 nan 4.420 nan 0.000 0.260 195 P C -0.307 176.969 177.300 -0.040 0.000 1.185 195 P CA 0.637 63.713 63.100 -0.040 0.000 0.763 195 P CB 0.330 32.008 31.700 -0.037 0.000 0.776 196 E N 1.574 121.756 120.200 -0.031 0.000 3.964 196 E HA -0.253 4.095 4.350 -0.002 0.000 0.215 196 E C 0.168 176.748 176.600 -0.034 0.000 1.473 196 E CA 1.238 57.621 56.400 -0.027 0.000 2.344 196 E CB -1.021 28.664 29.700 -0.026 0.000 2.114 196 E HN 0.709 nan 8.360 nan 0.000 0.475 197 D N 1.366 121.747 120.400 -0.032 0.000 2.430 197 D HA -0.064 4.575 4.640 -0.002 0.000 0.260 197 D C -0.070 176.196 176.300 -0.057 0.000 1.244 197 D CA 1.240 55.219 54.000 -0.035 0.000 0.986 197 D CB -0.131 40.652 40.800 -0.028 0.000 0.925 197 D HN 0.102 nan 8.370 nan 0.000 0.506 198 K N -0.095 120.259 120.400 -0.077 0.000 2.340 198 K HA 0.642 4.961 4.320 -0.002 0.000 0.244 198 K C -0.358 176.145 176.600 -0.161 0.000 0.973 198 K CA -1.156 55.059 56.287 -0.120 0.000 0.828 198 K CB 2.907 35.336 32.500 -0.119 0.000 1.226 198 K HN 0.059 nan 8.250 nan 0.000 0.437 199 V N -2.219 117.545 119.914 -0.250 0.000 3.114 199 V HA 0.625 4.744 4.120 -0.002 0.000 0.308 199 V C -0.692 175.136 176.094 -0.444 0.000 1.168 199 V CA -0.625 61.454 62.300 -0.368 0.000 1.015 199 V CB 2.041 33.529 31.823 -0.559 0.000 1.050 199 V HN 0.677 nan 8.190 nan 0.000 0.433 200 T N 4.452 118.734 114.554 -0.453 0.000 2.794 200 T HA 0.681 5.029 4.350 -0.002 0.000 0.280 200 T C -0.434 173.986 174.700 -0.466 0.000 0.987 200 T CA -0.259 61.583 62.100 -0.430 0.000 0.993 200 T CB 0.967 69.630 68.868 -0.341 0.000 0.939 200 T HN 0.661 nan 8.240 nan 0.000 0.449 201 L N 3.548 124.448 121.223 -0.539 0.000 2.296 201 L HA 0.602 4.941 4.340 -0.002 0.000 0.286 201 L C 0.297 177.038 176.870 -0.215 0.000 1.023 201 L CA -0.800 53.785 54.840 -0.425 0.000 0.812 201 L CB 1.516 43.150 42.059 -0.709 0.000 1.223 201 L HN 0.401 nan 8.230 nan 0.000 0.421 202 R N 2.725 123.260 120.500 0.058 0.000 2.393 202 R HA 0.404 4.742 4.340 -0.002 0.000 0.315 202 R C -1.228 175.192 176.300 0.200 0.000 0.952 202 R CA -0.422 55.675 56.100 -0.005 0.000 0.842 202 R CB 1.571 31.634 30.300 -0.394 0.000 1.163 202 R HN 0.689 nan 8.270 nan 0.000 0.450 203 c N 6.657 125.438 118.600 0.302 0.000 2.285 203 c HA 0.508 5.077 4.570 -0.002 0.000 0.335 203 c C -0.908 173.190 174.090 0.014 0.000 1.267 203 c CA -0.603 55.809 56.329 0.139 0.000 1.762 203 c CB -0.669 41.758 42.510 -0.138 0.000 2.365 203 c HN 0.867 nan 8.230 nan 0.000 0.527 204 W N 4.286 125.576 121.300 -0.016 0.000 2.469 204 W HA 0.607 5.266 4.660 -0.002 0.000 0.320 204 W C -0.022 176.555 176.519 0.097 0.000 1.086 204 W CA -0.446 56.928 57.345 0.049 0.000 1.211 204 W CB 1.323 30.704 29.460 -0.132 0.000 1.298 204 W HN 0.875 nan 8.180 nan 0.000 0.525 205 A N 4.609 127.690 122.820 0.434 0.000 2.332 205 A HA 0.844 5.162 4.320 -0.002 0.000 0.300 205 A C -1.281 176.668 177.584 0.609 0.000 1.153 205 A CA -0.549 51.693 52.037 0.341 0.000 0.764 205 A CB 0.463 19.488 19.000 0.042 0.000 1.174 205 A HN 0.699 nan 8.150 nan 0.000 0.467 206 L N 1.181 122.714 121.223 0.517 0.000 2.301 206 L HA 0.727 5.066 4.340 -0.002 0.000 0.264 206 L C 1.311 178.390 176.870 0.350 0.000 1.016 206 L CA -0.450 54.645 54.840 0.425 0.000 0.821 206 L CB 1.804 44.042 42.059 0.299 0.000 1.346 206 L HN 1.125 nan 8.230 nan 0.000 0.429 207 G N 1.349 110.241 108.800 0.152 0.000 2.361 207 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.294 207 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.294 207 G C -0.256 174.744 174.900 0.167 0.000 1.004 207 G CA 0.822 45.978 45.100 0.093 0.000 0.870 207 G HN 0.490 nan 8.290 nan 0.000 0.510 208 F N -1.945 118.089 119.950 0.139 0.000 2.450 208 F HA 0.861 5.387 4.527 -0.002 0.000 0.328 208 F C -0.193 175.802 175.800 0.324 0.000 1.068 208 F CA -2.868 55.194 58.000 0.104 0.000 1.007 208 F CB 1.196 40.059 39.000 -0.230 0.000 1.251 208 F HN 0.146 nan 8.300 nan 0.000 0.492 209 Y N 1.674 122.236 120.300 0.436 0.000 2.436 209 Y HA 0.506 5.055 4.550 -0.002 0.000 0.327 209 Y C -3.048 173.134 175.900 0.470 0.000 1.138 209 Y CA -2.506 55.845 58.100 0.418 0.000 1.042 209 Y CB 2.197 40.836 38.460 0.298 0.000 1.302 209 Y HN 0.427 nan 8.280 nan 0.000 0.439 210 P HA 0.250 nan 4.420 nan 0.000 0.282 210 P C -0.119 177.073 177.300 -0.180 0.000 1.286 210 P CA 0.651 63.320 63.100 -0.718 0.000 0.777 210 P CB 0.729 32.110 31.700 -0.532 0.000 1.184 211 A N -1.094 121.353 122.820 -0.621 0.000 2.014 211 A HA -0.067 4.251 4.320 -0.002 0.000 0.218 211 A C 0.660 178.221 177.584 -0.038 0.000 1.163 211 A CA 1.086 52.717 52.037 -0.676 0.000 0.652 211 A CB -1.172 17.009 19.000 -1.365 0.000 0.808 211 A HN 0.447 nan 8.150 nan 0.000 0.449 212 D N -0.119 120.251 120.400 -0.050 0.000 2.487 212 D HA 0.367 5.005 4.640 -0.002 0.000 0.243 212 D C -0.447 175.927 176.300 0.123 0.000 1.154 212 D CA 1.019 55.022 54.000 0.004 0.000 0.876 212 D CB 0.906 41.669 40.800 -0.062 0.000 1.161 212 D HN 0.399 nan 8.370 nan 0.000 0.478 213 I N 0.497 121.101 120.570 0.057 0.000 2.897 213 I HA 0.133 4.301 4.170 -0.002 0.000 0.299 213 I C -1.407 174.708 176.117 -0.003 0.000 1.527 213 I CA -0.315 60.996 61.300 0.019 0.000 0.979 213 I CB 2.325 40.156 38.000 -0.282 0.000 1.360 213 I HN 0.145 nan 8.210 nan 0.000 0.495 214 T N 5.960 120.532 114.554 0.030 0.000 2.881 214 T HA 0.624 4.972 4.350 -0.002 0.000 0.290 214 T C -1.064 173.712 174.700 0.127 0.000 1.000 214 T CA -0.461 61.673 62.100 0.057 0.000 0.978 214 T CB 1.536 70.415 68.868 0.018 0.000 0.997 214 T HN 0.296 nan 8.240 nan 0.000 0.443 215 L N 3.383 124.654 121.223 0.079 0.000 2.385 215 L HA 0.778 5.117 4.340 -0.002 0.000 0.273 215 L C 0.176 177.099 176.870 0.088 0.000 0.990 215 L CA -0.847 54.027 54.840 0.057 0.000 0.821 215 L CB 2.148 44.205 42.059 -0.003 0.000 1.279 215 L HN 0.808 nan 8.230 nan 0.000 0.412 216 T N -2.134 112.479 114.554 0.098 0.000 2.903 216 T HA 0.582 4.931 4.350 -0.002 0.000 0.299 216 T C -1.461 173.262 174.700 0.037 0.000 1.093 216 T CA -0.673 61.516 62.100 0.149 0.000 1.002 216 T CB 1.571 70.597 68.868 0.263 0.000 1.127 216 T HN 0.411 nan 8.240 nan 0.000 0.488 217 W N 1.025 122.437 121.300 0.187 0.000 2.573 217 W HA 0.610 5.268 4.660 -0.003 0.000 0.326 217 W C 0.080 176.741 176.519 0.237 0.000 1.049 217 W CA -0.539 56.923 57.345 0.195 0.000 1.220 217 W CB 2.055 31.611 29.460 0.160 0.000 1.373 217 W HN 0.676 nan 8.180 nan 0.000 0.507 218 Q N 2.578 122.705 119.800 0.546 0.000 2.377 218 Q HA 0.612 4.950 4.340 -0.002 0.000 0.271 218 Q C -1.579 174.606 176.000 0.308 0.000 1.077 218 Q CA -1.402 54.635 55.803 0.390 0.000 0.820 218 Q CB 2.853 31.811 28.738 0.367 0.000 1.347 218 Q HN 0.355 nan 8.270 nan 0.000 0.444 219 L N 2.802 124.112 121.223 0.144 0.000 2.415 219 L HA 0.357 4.696 4.340 -0.002 0.000 0.268 219 L C -0.532 176.330 176.870 -0.013 0.000 0.984 219 L CA 0.336 55.124 54.840 -0.088 0.000 0.853 219 L CB 0.789 42.749 42.059 -0.165 0.000 1.215 219 L HN 0.911 nan 8.230 nan 0.000 0.419 220 N N 4.075 122.775 118.700 0.000 0.000 2.814 220 N HA -0.173 4.566 4.740 -0.002 0.000 0.247 220 N C 0.958 176.495 175.510 0.046 0.000 1.089 220 N CA 0.633 53.699 53.050 0.026 0.000 0.682 220 N CB -0.740 37.760 38.487 0.022 0.000 0.970 220 N HN 1.419 nan 8.380 nan 0.000 0.554 221 G N 0.072 108.916 108.800 0.073 0.000 2.196 221 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.268 221 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.268 221 G C -0.226 174.714 174.900 0.066 0.000 0.975 221 G CA 1.087 46.230 45.100 0.073 0.000 0.648 221 G HN 0.789 nan 8.290 nan 0.000 0.538 222 E N 0.789 121.036 120.200 0.077 0.000 2.166 222 E HA 0.471 4.819 4.350 -0.002 0.000 0.275 222 E C 0.114 176.783 176.600 0.115 0.000 0.941 222 E CA -0.743 55.702 56.400 0.075 0.000 0.784 222 E CB 0.662 30.397 29.700 0.058 0.000 1.115 222 E HN 0.457 nan 8.360 nan 0.000 0.399 223 E N 3.881 124.146 120.200 0.107 0.000 2.360 223 E HA 0.070 4.419 4.350 -0.002 0.000 0.269 223 E C -0.043 176.642 176.600 0.142 0.000 1.022 223 E CA 0.042 56.528 56.400 0.143 0.000 0.887 223 E CB 0.934 30.696 29.700 0.104 0.000 0.990 223 E HN 0.542 nan 8.360 nan 0.000 0.426 224 L N 4.269 125.608 121.223 0.194 0.000 3.073 224 L HA 0.197 4.535 4.340 -0.002 0.000 0.242 224 L C 1.309 178.266 176.870 0.145 0.000 1.317 224 L CA -0.142 54.800 54.840 0.170 0.000 1.081 224 L CB -0.213 41.978 42.059 0.221 0.000 1.456 224 L HN 0.635 nan 8.230 nan 0.000 0.525 225 I N -0.531 120.111 120.570 0.119 0.000 2.145 225 I HA -0.310 3.858 4.170 -0.002 0.000 0.244 225 I C 2.060 178.218 176.117 0.067 0.000 1.075 225 I CA 1.278 62.634 61.300 0.092 0.000 1.332 225 I CB -0.218 37.817 38.000 0.058 0.000 1.033 225 I HN 0.515 nan 8.210 nan 0.000 0.410 226 Q N 0.587 120.419 119.800 0.054 0.000 2.594 226 Q HA -0.122 4.216 4.340 -0.002 0.000 0.219 226 Q C 0.194 176.212 176.000 0.031 0.000 0.980 226 Q CA 0.992 56.817 55.803 0.036 0.000 0.962 226 Q CB -0.187 28.569 28.738 0.030 0.000 0.987 226 Q HN 0.652 nan 8.270 nan 0.000 0.553 227 D N -1.640 118.784 120.400 0.040 0.000 2.475 227 D HA 0.104 4.742 4.640 -0.002 0.000 0.306 227 D C 0.177 176.485 176.300 0.014 0.000 1.304 227 D CA -0.052 53.959 54.000 0.018 0.000 0.862 227 D CB 0.528 41.335 40.800 0.011 0.000 1.306 227 D HN 0.187 nan 8.370 nan 0.000 0.494 228 M N 1.080 120.712 119.600 0.052 0.000 2.241 228 M HA 0.170 4.648 4.480 -0.002 0.000 0.335 228 M C 0.327 176.663 176.300 0.059 0.000 1.122 228 M CA 0.584 55.932 55.300 0.079 0.000 1.164 228 M CB 1.474 34.175 32.600 0.168 0.000 1.459 228 M HN -0.233 nan 8.290 nan 0.000 0.461 229 E N 3.045 123.299 120.200 0.089 0.000 2.199 229 E HA 0.716 5.065 4.350 -0.002 0.000 0.269 229 E C -1.714 174.931 176.600 0.074 0.000 0.899 229 E CA -0.584 55.864 56.400 0.080 0.000 0.772 229 E CB 1.759 31.540 29.700 0.135 0.000 1.155 229 E HN 0.636 nan 8.360 nan 0.000 0.408 230 L N 0.435 121.571 121.223 -0.146 0.000 2.479 230 L HA 0.753 5.092 4.340 -0.002 0.000 0.255 230 L C -0.759 175.731 176.870 -0.634 0.000 1.026 230 L CA -1.166 53.437 54.840 -0.394 0.000 0.842 230 L CB 1.367 43.321 42.059 -0.174 0.000 1.444 230 L HN 0.282 nan 8.230 nan 0.000 0.409 231 V N -2.227 117.148 119.914 -0.899 0.000 2.769 231 V HA 0.595 4.714 4.120 -0.002 0.000 0.312 231 V C -0.049 175.823 176.094 -0.369 0.000 1.058 231 V CA -0.709 61.182 62.300 -0.682 0.000 0.952 231 V CB 1.670 32.946 31.823 -0.911 0.000 1.019 231 V HN 0.792 nan 8.190 nan 0.000 0.445 232 E N 1.539 121.608 120.200 -0.219 0.000 2.413 232 E HA 0.180 4.529 4.350 -0.002 0.000 0.263 232 E C 0.358 176.923 176.600 -0.058 0.000 1.015 232 E CA 0.176 56.512 56.400 -0.107 0.000 0.916 232 E CB 0.686 30.348 29.700 -0.063 0.000 0.947 232 E HN 0.867 nan 8.360 nan 0.000 0.440 233 T N 3.804 118.366 114.554 0.014 0.000 2.946 233 T HA 0.136 4.484 4.350 -0.002 0.000 0.311 233 T C 0.672 175.461 174.700 0.148 0.000 1.063 233 T CA 0.273 62.446 62.100 0.120 0.000 1.139 233 T CB 0.242 69.199 68.868 0.148 0.000 0.994 233 T HN 0.403 nan 8.240 nan 0.000 0.547 234 R N 2.244 122.868 120.500 0.206 0.000 2.740 234 R HA 0.554 4.893 4.340 -0.002 0.000 0.273 234 R C -3.395 172.972 176.300 0.112 0.000 0.998 234 R CA -2.398 53.802 56.100 0.166 0.000 0.900 234 R CB 1.501 31.853 30.300 0.087 0.000 1.223 234 R HN 0.286 nan 8.270 nan 0.000 0.466 235 P HA 0.118 nan 4.420 nan 0.000 0.280 235 P C -0.068 177.084 177.300 -0.246 0.000 1.244 235 P CA -0.209 62.643 63.100 -0.414 0.000 0.784 235 P CB 1.777 33.260 31.700 -0.362 0.000 0.913 236 A N 3.102 125.745 122.820 -0.296 0.000 2.067 236 A HA 0.288 4.607 4.320 -0.002 0.000 0.217 236 A C 1.665 179.168 177.584 -0.135 0.000 1.156 236 A CA 1.364 53.311 52.037 -0.150 0.000 0.683 236 A CB -1.222 17.699 19.000 -0.133 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.455 237 G N -0.046 108.639 108.800 -0.191 0.000 2.195 237 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.224 237 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.224 237 G C 0.293 175.120 174.900 -0.122 0.000 0.990 237 G CA 0.775 45.793 45.100 -0.137 0.000 0.639 237 G HN 0.808 nan 8.290 nan 0.000 0.514 238 D N -0.391 119.929 120.400 -0.134 0.000 2.402 238 D HA 0.458 5.096 4.640 -0.002 0.000 0.216 238 D C 1.702 177.934 176.300 -0.112 0.000 1.128 238 D CA 0.620 54.560 54.000 -0.101 0.000 0.833 238 D CB -0.160 40.595 40.800 -0.075 0.000 0.971 238 D HN 1.540 nan 8.370 nan 0.000 0.503 239 G N -0.053 108.648 108.800 -0.164 0.000 2.232 239 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.226 239 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.226 239 G C 0.564 175.390 174.900 -0.124 0.000 0.996 239 G CA 0.279 45.300 45.100 -0.131 0.000 0.626 239 G HN 0.787 nan 8.290 nan 0.000 0.509 240 T N -1.184 113.253 114.554 -0.195 0.000 2.897 240 T HA 0.797 5.146 4.350 -0.002 0.000 0.278 240 T C -0.051 174.316 174.700 -0.555 0.000 0.981 240 T CA -0.618 61.403 62.100 -0.131 0.000 0.973 240 T CB 2.001 70.841 68.868 -0.046 0.000 1.092 240 T HN 0.382 nan 8.240 nan 0.000 0.543 241 F N -0.345 119.320 119.950 -0.474 0.000 2.618 241 F HA 0.638 5.164 4.527 -0.002 0.000 0.332 241 F C 0.399 175.679 175.800 -0.867 0.000 1.061 241 F CA -0.966 56.632 58.000 -0.671 0.000 0.974 241 F CB 2.204 40.755 39.000 -0.749 0.000 1.310 241 F HN 0.592 nan 8.300 nan 0.000 0.491 242 Q N 0.737 120.432 119.800 -0.176 0.000 2.456 242 Q HA 0.654 4.992 4.340 -0.002 0.000 0.283 242 Q C -1.502 174.733 176.000 0.393 0.000 1.084 242 Q CA -1.305 54.620 55.803 0.203 0.000 0.801 242 Q CB 3.860 32.750 28.738 0.253 0.000 1.434 242 Q HN 0.541 nan 8.270 nan 0.000 0.419 243 K N 1.223 121.919 120.400 0.493 0.000 2.610 243 K HA 0.483 4.801 4.320 -0.002 0.000 0.278 243 K C -2.087 174.651 176.600 0.229 0.000 0.964 243 K CA -0.613 55.831 56.287 0.262 0.000 0.859 243 K CB 1.909 34.570 32.500 0.268 0.000 1.434 243 K HN 0.768 nan 8.250 nan 0.000 0.410 244 W N 0.959 122.194 121.300 -0.108 0.000 3.167 244 W HA 0.807 5.466 4.660 -0.003 0.000 0.324 244 W C -2.025 174.373 176.519 -0.201 0.000 1.230 244 W CA -1.019 56.131 57.345 -0.325 0.000 1.184 244 W CB 1.342 30.213 29.460 -0.981 0.000 1.414 244 W HN 0.696 nan 8.180 nan 0.000 0.551 245 A N 2.299 125.345 122.820 0.377 0.000 2.393 245 A HA 0.761 5.080 4.320 -0.002 0.000 0.306 245 A C -0.711 177.231 177.584 0.597 0.000 1.050 245 A CA -0.415 51.869 52.037 0.411 0.000 0.724 245 A CB 1.717 20.871 19.000 0.257 0.000 1.248 245 A HN 0.947 nan 8.150 nan 0.000 0.424 246 S N 0.403 116.384 115.700 0.468 0.000 2.632 246 S HA 0.877 5.346 4.470 -0.002 0.000 0.289 246 S C -0.996 173.518 174.600 -0.144 0.000 1.115 246 S CA -0.604 57.668 58.200 0.121 0.000 0.889 246 S CB 1.608 64.761 63.200 -0.077 0.000 1.116 246 S HN 2.071 nan 8.310 nan 0.000 0.486 247 V N 0.907 120.505 119.914 -0.526 0.000 3.012 247 V HA 0.655 4.773 4.120 -0.002 0.000 0.307 247 V C -1.528 174.229 176.094 -0.561 0.000 1.166 247 V CA -0.643 61.334 62.300 -0.540 0.000 0.974 247 V CB 2.162 33.531 31.823 -0.757 0.000 1.040 247 V HN 0.987 nan 8.190 nan 0.000 0.428 248 V N 6.356 126.028 119.914 -0.404 0.000 2.407 248 V HA 0.669 4.788 4.120 -0.002 0.000 0.278 248 V C 0.062 175.906 176.094 -0.416 0.000 1.037 248 V CA 0.123 62.201 62.300 -0.370 0.000 0.900 248 V CB 1.374 33.058 31.823 -0.233 0.000 0.983 248 V HN 0.989 nan 8.190 nan 0.000 0.459 249 V N 3.712 123.341 119.914 -0.476 0.000 3.102 249 V HA 0.788 4.906 4.120 -0.002 0.000 0.312 249 V C -2.934 173.007 176.094 -0.256 0.000 1.135 249 V CA -2.977 59.047 62.300 -0.459 0.000 1.022 249 V CB 2.270 33.562 31.823 -0.884 0.000 1.056 249 V HN 0.625 nan 8.190 nan 0.000 0.436 250 P HA 0.286 nan 4.420 nan 0.000 0.271 250 P C -0.538 176.717 177.300 -0.076 0.000 1.216 250 P CA -0.217 62.829 63.100 -0.090 0.000 0.776 250 P CB 0.450 32.113 31.700 -0.062 0.000 0.881 251 L N 2.840 124.030 121.223 -0.055 0.000 2.499 251 L HA 0.316 4.655 4.340 -0.002 0.000 0.273 251 L C 1.359 178.246 176.870 0.028 0.000 1.195 251 L CA 1.820 56.654 54.840 -0.010 0.000 0.882 251 L CB -0.954 41.104 42.059 -0.002 0.000 1.133 251 L HN 0.766 nan 8.230 nan 0.000 0.483 252 G N 3.120 111.970 108.800 0.085 0.000 2.217 252 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.246 252 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.246 252 G C 0.846 175.837 174.900 0.151 0.000 0.990 252 G CA 0.336 45.505 45.100 0.114 0.000 0.627 252 G HN 0.567 nan 8.290 nan 0.000 0.522 253 K N 0.514 120.982 120.400 0.112 0.000 2.399 253 K HA 0.322 4.641 4.320 -0.002 0.000 0.204 253 K C 1.594 178.437 176.600 0.406 0.000 1.023 253 K CA 0.419 56.782 56.287 0.127 0.000 1.127 253 K CB 0.496 32.930 32.500 -0.111 0.000 0.856 253 K HN 0.485 nan 8.250 nan 0.000 0.514 254 E N 0.860 121.266 120.200 0.342 0.000 2.130 254 E HA -0.171 4.177 4.350 -0.002 0.000 0.196 254 E C 1.368 178.293 176.600 0.542 0.000 0.998 254 E CA 1.098 57.727 56.400 0.383 0.000 0.806 254 E CB 0.082 30.008 29.700 0.376 0.000 0.738 254 E HN 0.119 nan 8.360 nan 0.000 0.459 255 Q N -0.671 119.431 119.800 0.503 0.000 2.515 255 Q HA -0.057 4.281 4.340 -0.002 0.000 0.212 255 Q C 0.659 176.826 176.000 0.278 0.000 0.970 255 Q CA 0.708 56.725 55.803 0.356 0.000 0.941 255 Q CB 0.056 28.915 28.738 0.201 0.000 0.998 255 Q HN 0.508 nan 8.270 nan 0.000 0.518 256 Y N -1.497 118.917 120.300 0.191 0.000 2.466 256 Y HA 0.083 4.632 4.550 -0.003 0.000 0.272 256 Y C -0.062 175.721 175.900 -0.195 0.000 1.169 256 Y CA -0.313 57.767 58.100 -0.033 0.000 1.285 256 Y CB 0.293 38.656 38.460 -0.162 0.000 1.078 256 Y HN -0.030 nan 8.280 nan 0.000 0.523 257 Y N -0.395 120.104 120.300 0.331 0.000 2.468 257 Y HA 0.548 5.097 4.550 -0.002 0.000 0.342 257 Y C 0.398 176.562 175.900 0.441 0.000 1.021 257 Y CA -1.655 56.669 58.100 0.374 0.000 1.079 257 Y CB 1.672 40.318 38.460 0.310 0.000 1.226 257 Y HN -0.187 nan 8.280 nan 0.000 0.460 258 T N -1.456 113.410 114.554 0.521 0.000 2.900 258 T HA 0.494 4.842 4.350 -0.002 0.000 0.295 258 T C -1.082 173.468 174.700 -0.250 0.000 1.044 258 T CA -0.845 61.333 62.100 0.129 0.000 0.995 258 T CB 1.167 69.996 68.868 -0.065 0.000 1.072 258 T HN 0.835 nan 8.240 nan 0.000 0.473 259 c N 3.772 121.917 118.600 -0.758 0.000 2.341 259 c HA 0.671 5.239 4.570 -0.002 0.000 0.338 259 c C -0.587 172.985 174.090 -0.862 0.000 1.257 259 c CA -0.309 55.349 56.329 -1.119 0.000 1.883 259 c CB -0.569 41.162 42.510 -1.298 0.000 2.334 259 c HN 1.000 nan 8.230 nan 0.000 0.524 260 H N 4.082 122.935 119.070 -0.361 0.000 2.547 260 H HA 0.465 5.020 4.556 -0.002 0.000 0.342 260 H C -0.886 174.222 175.328 -0.367 0.000 1.048 260 H CA -0.240 55.592 56.048 -0.360 0.000 1.204 260 H CB 1.869 31.457 29.762 -0.291 0.000 1.493 260 H HN 0.530 nan 8.280 nan 0.000 0.511 261 V N 5.355 125.069 119.914 -0.334 0.000 2.334 261 V HA 0.165 4.283 4.120 -0.002 0.000 0.281 261 V C -0.844 175.097 176.094 -0.255 0.000 1.016 261 V CA -0.776 61.395 62.300 -0.215 0.000 0.832 261 V CB 0.219 31.942 31.823 -0.167 0.000 0.999 261 V HN 0.547 nan 8.190 nan 0.000 0.439 262 Y N 3.991 124.274 120.300 -0.027 0.000 2.385 262 Y HA 0.658 5.206 4.550 -0.002 0.000 0.341 262 Y C 0.142 176.049 175.900 0.013 0.000 0.965 262 Y CA -0.516 57.579 58.100 -0.008 0.000 1.180 262 Y CB 0.782 39.231 38.460 -0.019 0.000 1.139 262 Y HN 0.722 nan 8.280 nan 0.000 0.502 263 H N 1.831 120.911 119.070 0.016 0.000 2.747 263 H HA 0.235 4.789 4.556 -0.002 0.000 0.371 263 H C 0.601 175.931 175.328 0.004 0.000 1.161 263 H CA -1.099 54.925 56.048 -0.040 0.000 1.167 263 H CB 1.816 31.519 29.762 -0.098 0.000 1.732 263 H HN 0.695 nan 8.280 nan 0.000 0.544 264 Q N 1.641 121.138 119.800 -0.505 0.000 2.435 264 Q HA 0.068 4.407 4.340 -0.002 0.000 0.207 264 Q C 0.792 176.657 176.000 -0.224 0.000 0.956 264 Q CA 1.062 56.682 55.803 -0.304 0.000 0.917 264 Q CB 0.263 28.825 28.738 -0.294 0.000 0.997 264 Q HN 0.694 nan 8.270 nan 0.000 0.497 265 G N 0.926 109.574 108.800 -0.253 0.000 3.042 265 G HA2 0.208 4.167 3.960 -0.002 0.000 0.212 265 G HA3 0.208 4.167 3.960 -0.002 0.000 0.212 265 G C 0.225 175.199 174.900 0.123 0.000 1.166 265 G CA -0.416 44.721 45.100 0.062 0.000 0.767 265 G HN 0.156 nan 8.290 nan 0.000 0.546 266 L N 1.728 123.012 121.223 0.102 0.000 2.276 266 L HA 0.252 4.591 4.340 -0.002 0.000 0.286 266 L C -0.720 176.176 176.870 0.044 0.000 1.061 266 L CA -1.757 53.131 54.840 0.081 0.000 0.807 266 L CB 1.895 43.996 42.059 0.071 0.000 1.177 266 L HN -0.026 nan 8.230 nan 0.000 0.429 267 P HA -0.151 nan 4.420 nan 0.000 0.215 267 P C -0.235 177.077 177.300 0.020 0.000 1.153 267 P CA 1.334 64.450 63.100 0.026 0.000 0.853 267 P CB 0.255 31.970 31.700 0.025 0.000 0.788 268 E N -0.728 119.481 120.200 0.015 0.000 2.331 268 E HA 0.490 4.839 4.350 -0.002 0.000 0.275 268 E C -3.163 173.426 176.600 -0.019 0.000 0.895 268 E CA -2.990 53.414 56.400 0.005 0.000 0.753 268 E CB 1.180 30.881 29.700 0.002 0.000 1.216 268 E HN -0.145 nan 8.360 nan 0.000 0.434 269 P HA 0.020 nan 4.420 nan 0.000 0.265 269 P C -0.501 176.699 177.300 -0.167 0.000 1.193 269 P CA 0.153 63.142 63.100 -0.184 0.000 0.765 269 P CB 0.423 31.919 31.700 -0.341 0.000 0.823 270 L N 2.654 123.767 121.223 -0.185 0.000 2.371 270 L HA 0.316 4.654 4.340 -0.002 0.000 0.272 270 L C 0.603 177.384 176.870 -0.148 0.000 1.124 270 L CA 0.261 55.024 54.840 -0.127 0.000 0.816 270 L CB 0.597 42.591 42.059 -0.107 0.000 1.129 270 L HN 0.323 nan 8.230 nan 0.000 0.448 271 T N 3.965 118.448 114.554 -0.118 0.000 2.841 271 T HA 0.699 5.048 4.350 -0.002 0.000 0.285 271 T C -0.632 173.960 174.700 -0.180 0.000 0.991 271 T CA -0.448 61.524 62.100 -0.213 0.000 0.966 271 T CB 1.403 70.235 68.868 -0.061 0.000 0.962 271 T HN 0.136 nan 8.240 nan 0.000 0.438 272 L N 2.403 123.476 121.223 -0.249 0.000 2.376 272 L HA 0.739 5.078 4.340 -0.002 0.000 0.258 272 L C -0.000 176.832 176.870 -0.064 0.000 1.013 272 L CA -0.936 53.834 54.840 -0.117 0.000 0.822 272 L CB 1.794 43.806 42.059 -0.080 0.000 1.388 272 L HN 0.341 nan 8.230 nan 0.000 0.413 273 R N 0.020 120.560 120.500 0.068 0.000 2.808 273 R HA 0.299 4.638 4.340 -0.002 0.000 0.272 273 R C -1.436 175.044 176.300 0.301 0.000 0.995 273 R CA -0.651 55.575 56.100 0.210 0.000 0.917 273 R CB 2.502 32.895 30.300 0.155 0.000 1.217 273 R HN 0.834 nan 8.270 nan 0.000 0.471 274 W N 2.840 124.289 121.300 0.249 0.000 2.251 274 W HA 0.074 4.733 4.660 -0.003 0.000 0.327 274 W C -0.750 175.860 176.519 0.152 0.000 1.361 274 W CA 0.385 57.867 57.345 0.227 0.000 1.234 274 W CB 0.765 30.382 29.460 0.263 0.000 1.212 274 W HN 0.485 nan 8.180 nan 0.000 0.557 275 E N 8.560 128.284 120.200 -0.794 0.000 2.165 275 E HA 0.414 4.762 4.350 -0.002 0.000 0.266 275 E C -2.155 173.523 176.600 -1.536 0.000 0.889 275 E CA -2.383 53.467 56.400 -0.916 0.000 0.756 275 E CB 1.487 30.940 29.700 -0.412 0.000 1.131 275 E HN 0.184 nan 8.360 nan 0.000 0.411 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.705 63.100 -0.658 0.000 0.800 276 P CB 0.000 31.567 31.700 -0.222 0.000 0.726