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 1bqh_1_D 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 -0.000 0.000 0.244 1 G C 0.000 174.627 174.900 -0.456 0.000 0.946 1 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 2 P HA 0.401 nan 4.420 nan 0.000 0.286 2 P C -1.034 175.966 177.300 -0.500 0.000 1.269 2 P CA 0.032 62.931 63.100 -0.336 0.000 0.787 2 P CB 0.958 32.575 31.700 -0.139 0.000 0.920 3 H N 0.307 119.396 119.070 0.032 0.000 2.797 3 H HA 0.643 5.199 4.556 -0.000 0.000 0.362 3 H C -0.070 175.298 175.328 0.068 0.000 1.183 3 H CA -0.647 55.427 56.048 0.043 0.000 1.197 3 H CB 2.292 32.069 29.762 0.024 0.000 1.835 3 H HN 0.527 nan 8.280 nan 0.000 0.567 4 S N 0.989 116.823 115.700 0.225 0.000 2.543 4 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 4 S C -1.558 173.168 174.600 0.209 0.000 1.152 4 S CA -0.903 57.412 58.200 0.193 0.000 0.910 4 S CB 1.673 64.994 63.200 0.201 0.000 1.105 4 S HN 0.390 nan 8.310 nan 0.000 0.465 5 L N 2.926 124.271 121.223 0.203 0.000 2.276 5 L HA 0.722 5.062 4.340 -0.000 0.000 0.286 5 L C -0.291 176.754 176.870 0.290 0.000 1.024 5 L CA -0.081 54.908 54.840 0.249 0.000 0.826 5 L CB 0.850 43.078 42.059 0.282 0.000 1.211 5 L HN 0.870 nan 8.230 nan 0.000 0.422 6 R N 3.539 124.246 120.500 0.344 0.000 2.832 6 R HA 0.605 4.945 4.340 -0.000 0.000 0.271 6 R C -1.683 174.873 176.300 0.427 0.000 0.996 6 R CA -0.601 55.779 56.100 0.466 0.000 0.977 6 R CB 1.896 32.573 30.300 0.628 0.000 1.168 6 R HN 0.484 nan 8.270 nan 0.000 0.482 7 Y N 1.262 121.917 120.300 0.591 0.000 2.322 7 Y HA 0.374 4.924 4.550 -0.000 0.000 0.324 7 Y C -1.161 175.077 175.900 0.563 0.000 1.027 7 Y CA -0.578 57.843 58.100 0.536 0.000 1.179 7 Y CB 1.141 39.827 38.460 0.377 0.000 1.136 7 Y HN 0.395 nan 8.280 nan 0.000 0.449 8 F N 3.606 123.754 119.950 0.330 0.000 2.391 8 F HA 0.548 5.075 4.527 -0.000 0.000 0.359 8 F C -0.031 175.817 175.800 0.080 0.000 1.122 8 F CA -1.304 56.804 58.000 0.181 0.000 1.120 8 F CB 0.827 39.919 39.000 0.153 0.000 1.142 8 F HN 0.048 nan 8.300 nan 0.000 0.483 9 V N 2.215 122.177 119.914 0.080 0.000 2.630 9 V HA 0.744 4.864 4.120 -0.000 0.000 0.305 9 V C -0.144 175.836 176.094 -0.190 0.000 1.046 9 V CA -0.631 61.589 62.300 -0.135 0.000 0.934 9 V CB 2.196 33.876 31.823 -0.239 0.000 1.003 9 V HN 0.755 nan 8.190 nan 0.000 0.451 10 T N 2.403 116.776 114.554 -0.302 0.000 3.237 10 T HA 0.700 5.050 4.350 -0.000 0.000 0.319 10 T C -1.068 173.543 174.700 -0.148 0.000 1.037 10 T CA -0.006 61.989 62.100 -0.175 0.000 1.048 10 T CB 1.126 69.943 68.868 -0.085 0.000 1.081 10 T HN 1.169 nan 8.240 nan 0.000 0.455 11 A N 3.830 126.651 122.820 0.002 0.000 2.311 11 A HA 0.796 5.115 4.320 -0.000 0.000 0.306 11 A C -0.587 177.082 177.584 0.141 0.000 1.189 11 A CA -0.755 51.376 52.037 0.157 0.000 0.791 11 A CB 1.469 20.658 19.000 0.316 0.000 1.172 11 A HN 1.265 nan 8.150 nan 0.000 0.481 12 V N 4.206 124.185 119.914 0.109 0.000 2.409 12 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 12 V C 0.176 176.317 176.094 0.078 0.000 1.017 12 V CA -0.059 62.290 62.300 0.082 0.000 0.841 12 V CB 1.521 33.363 31.823 0.032 0.000 1.003 12 V HN 1.231 nan 8.190 nan 0.000 0.426 13 S N 6.262 122.018 115.700 0.094 0.000 2.564 13 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 13 S C -0.047 174.572 174.600 0.033 0.000 1.333 13 S CA -0.457 57.790 58.200 0.077 0.000 1.048 13 S CB 0.866 64.129 63.200 0.105 0.000 0.900 13 S HN 0.803 nan 8.310 nan 0.000 0.505 14 R N 1.840 122.355 120.500 0.025 0.000 2.651 14 R HA 0.371 4.711 4.340 -0.000 0.000 0.282 14 R C -2.898 173.405 176.300 0.004 0.000 1.565 14 R CA -1.736 54.366 56.100 0.004 0.000 1.661 14 R CB 0.730 31.032 30.300 0.003 0.000 1.189 14 R HN 0.496 nan 8.270 nan 0.000 0.621 15 P HA 0.042 nan 4.420 nan 0.000 0.267 15 P C 0.901 178.200 177.300 -0.003 0.000 1.209 15 P CA 0.841 63.944 63.100 0.005 0.000 0.763 15 P CB 1.139 32.843 31.700 0.007 0.000 0.816 16 G N 3.120 111.920 108.800 0.001 0.000 2.304 16 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 16 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 16 G C 0.645 175.543 174.900 -0.005 0.000 1.014 16 G CA 0.136 45.235 45.100 -0.002 0.000 0.619 16 G HN 0.542 nan 8.290 nan 0.000 0.525 17 L N 0.929 122.149 121.223 -0.006 0.000 2.554 17 L HA 0.501 4.841 4.340 -0.000 0.000 0.225 17 L C 1.307 178.174 176.870 -0.005 0.000 1.104 17 L CA 2.216 57.051 54.840 -0.008 0.000 0.866 17 L CB -0.567 41.485 42.059 -0.012 0.000 1.047 17 L HN 1.313 nan 8.230 nan 0.000 0.468 18 G N -0.288 108.513 108.800 0.001 0.000 2.346 18 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.294 18 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.294 18 G C -0.948 173.959 174.900 0.012 0.000 1.294 18 G CA -0.831 44.271 45.100 0.004 0.000 0.962 18 G HN -0.035 nan 8.290 nan 0.000 0.508 19 E N 0.865 121.075 120.200 0.016 0.000 2.392 19 E HA 0.331 4.681 4.350 -0.000 0.000 0.256 19 E C -1.965 174.658 176.600 0.038 0.000 1.145 19 E CA -0.993 55.423 56.400 0.028 0.000 0.929 19 E CB 0.577 30.294 29.700 0.029 0.000 0.998 19 E HN 0.275 nan 8.360 nan 0.000 0.442 20 P HA 0.023 nan 4.420 nan 0.000 0.265 20 P C -0.236 177.117 177.300 0.089 0.000 1.193 20 P CA 0.370 63.515 63.100 0.076 0.000 0.765 20 P CB 0.453 32.211 31.700 0.097 0.000 0.823 21 R N 2.663 123.211 120.500 0.082 0.000 2.404 21 R HA 0.427 4.767 4.340 -0.000 0.000 0.291 21 R C -1.305 175.082 176.300 0.145 0.000 1.025 21 R CA -0.516 55.628 56.100 0.074 0.000 0.991 21 R CB 0.415 30.725 30.300 0.017 0.000 1.053 21 R HN 0.488 nan 8.270 nan 0.000 0.479 22 Y N 5.290 125.590 120.300 0.000 0.000 2.470 22 Y HA 0.434 4.984 4.550 -0.000 0.000 0.341 22 Y C -1.381 174.522 175.900 0.004 0.000 1.021 22 Y CA -0.943 57.161 58.100 0.007 0.000 1.025 22 Y CB 1.657 40.157 38.460 0.067 0.000 1.266 22 Y HN 0.618 nan 8.280 nan 0.000 0.448 23 M N 4.617 123.755 119.600 -0.770 0.000 2.365 23 M HA 0.542 5.022 4.480 -0.000 0.000 0.288 23 M C -2.288 173.641 176.300 -0.618 0.000 1.152 23 M CA -0.750 54.216 55.300 -0.557 0.000 0.948 23 M CB 2.787 35.201 32.600 -0.310 0.000 1.729 23 M HN 0.669 nan 8.290 nan 0.000 0.487 24 E N 1.925 121.893 120.200 -0.387 0.000 2.246 24 E HA 0.712 5.062 4.350 -0.000 0.000 0.266 24 E C -1.632 174.946 176.600 -0.038 0.000 0.880 24 E CA -1.109 55.192 56.400 -0.166 0.000 0.762 24 E CB 3.187 32.852 29.700 -0.060 0.000 1.180 24 E HN 0.632 nan 8.360 nan 0.000 0.416 25 V N 1.705 121.666 119.914 0.079 0.000 2.604 25 V HA 0.834 4.954 4.120 -0.000 0.000 0.305 25 V C -0.097 175.999 176.094 0.003 0.000 1.043 25 V CA -0.130 62.156 62.300 -0.024 0.000 0.888 25 V CB 1.619 33.369 31.823 -0.122 0.000 0.995 25 V HN 0.831 nan 8.190 nan 0.000 0.429 26 G N 4.358 112.938 108.800 -0.367 0.000 2.412 26 G HA2 0.608 4.568 3.960 -0.000 0.000 0.318 26 G HA3 0.608 4.568 3.960 -0.000 0.000 0.318 26 G C -1.745 172.865 174.900 -0.484 0.000 1.146 26 G CA -0.371 44.331 45.100 -0.662 0.000 0.882 26 G HN 0.770 nan 8.290 nan 0.000 0.501 27 Y N 0.772 121.092 120.300 0.034 0.000 2.445 27 Y HA 0.286 4.836 4.550 -0.000 0.000 0.332 27 Y C -0.070 175.988 175.900 0.263 0.000 1.037 27 Y CA -0.657 57.546 58.100 0.171 0.000 1.296 27 Y CB 2.087 40.526 38.460 -0.036 0.000 1.099 27 Y HN 0.320 nan 8.280 nan 0.000 0.496 28 V N 4.027 124.185 119.914 0.407 0.000 2.455 28 V HA 0.062 4.182 4.120 -0.000 0.000 0.273 28 V C 0.297 176.526 176.094 0.225 0.000 1.045 28 V CA -0.288 62.105 62.300 0.156 0.000 0.976 28 V CB 0.695 32.462 31.823 -0.093 0.000 0.993 28 V HN 0.794 nan 8.190 nan 0.000 0.475 29 D N 4.220 124.746 120.400 0.212 0.000 2.686 29 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 29 D C 0.651 177.073 176.300 0.202 0.000 1.160 29 D CA 1.383 55.504 54.000 0.202 0.000 0.645 29 D CB -0.674 40.245 40.800 0.198 0.000 1.039 29 D HN 1.031 nan 8.370 nan 0.000 0.423 30 D N -2.543 117.997 120.400 0.232 0.000 2.911 30 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 30 D C 0.246 176.740 176.300 0.324 0.000 1.041 30 D CA 1.812 55.940 54.000 0.213 0.000 1.013 30 D CB -1.035 39.834 40.800 0.114 0.000 1.093 30 D HN 0.558 nan 8.370 nan 0.000 0.431 31 T N -1.879 112.884 114.554 0.348 0.000 2.797 31 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 31 T C -0.172 174.664 174.700 0.226 0.000 0.991 31 T CA -0.862 61.434 62.100 0.326 0.000 0.979 31 T CB 2.286 71.360 68.868 0.345 0.000 0.943 31 T HN 0.174 nan 8.240 nan 0.000 0.444 32 E N 2.534 122.727 120.200 -0.011 0.000 2.376 32 E HA 0.236 4.586 4.350 -0.000 0.000 0.266 32 E C -0.215 176.328 176.600 -0.095 0.000 1.009 32 E CA -0.419 55.752 56.400 -0.381 0.000 0.902 32 E CB 0.233 29.656 29.700 -0.462 0.000 0.972 32 E HN 0.781 nan 8.360 nan 0.000 0.439 33 F N 3.287 123.061 119.950 -0.293 0.000 2.831 33 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 33 F C -0.751 174.885 175.800 -0.273 0.000 1.071 33 F CA -0.466 57.349 58.000 -0.307 0.000 1.172 33 F CB 0.705 39.532 39.000 -0.289 0.000 1.054 33 F HN 0.230 nan 8.300 nan 0.000 0.572 34 V N 1.621 120.933 119.914 -1.003 0.000 2.969 34 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 34 V C -1.473 174.454 176.094 -0.278 0.000 1.192 34 V CA -0.643 61.329 62.300 -0.547 0.000 0.962 34 V CB 2.389 33.808 31.823 -0.674 0.000 1.045 34 V HN 0.459 nan 8.190 nan 0.000 0.428 35 R N 4.441 124.891 120.500 -0.083 0.000 2.680 35 R HA 0.657 4.997 4.340 -0.000 0.000 0.269 35 R C -2.591 173.479 176.300 -0.384 0.000 1.026 35 R CA -0.496 55.464 56.100 -0.233 0.000 0.889 35 R CB 2.174 32.325 30.300 -0.250 0.000 1.241 35 R HN 0.650 nan 8.270 nan 0.000 0.463 36 F N 2.547 122.093 119.950 -0.674 0.000 2.573 36 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 36 F C -1.788 173.782 175.800 -0.384 0.000 1.148 36 F CA -0.521 57.105 58.000 -0.625 0.000 0.940 36 F CB 2.061 40.486 39.000 -0.958 0.000 1.214 36 F HN 0.593 nan 8.300 nan 0.000 0.448 37 D N 2.650 122.407 120.400 -1.072 0.000 2.788 37 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 37 D C 0.414 176.216 176.300 -0.830 0.000 1.236 37 D CA -0.003 53.558 54.000 -0.731 0.000 0.898 37 D CB 2.197 42.745 40.800 -0.420 0.000 1.401 37 D HN 0.475 nan 8.370 nan 0.000 0.549 38 S N 2.440 117.838 115.700 -0.505 0.000 2.419 38 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 38 S C 1.037 175.530 174.600 -0.179 0.000 1.016 38 S CA 0.821 58.871 58.200 -0.251 0.000 0.974 38 S CB -0.026 63.196 63.200 0.037 0.000 0.786 38 S HN 0.416 nan 8.310 nan 0.000 0.492 39 D N 2.371 122.666 120.400 -0.174 0.000 2.363 39 D HA 0.380 5.020 4.640 -0.000 0.000 0.220 39 D C 0.943 177.159 176.300 -0.139 0.000 0.994 39 D CA 0.629 54.555 54.000 -0.123 0.000 0.890 39 D CB -0.303 40.435 40.800 -0.103 0.000 0.906 39 D HN 0.642 nan 8.370 nan 0.000 0.530 40 A N 0.772 123.471 122.820 -0.203 0.000 2.475 40 A HA -0.000 4.320 4.320 -0.000 0.000 0.239 40 A C 1.308 178.816 177.584 -0.127 0.000 1.087 40 A CA -0.026 51.900 52.037 -0.185 0.000 0.779 40 A CB 0.405 19.251 19.000 -0.257 0.000 1.036 40 A HN -0.031 nan 8.150 nan 0.000 0.506 41 E N 0.168 120.306 120.200 -0.103 0.000 2.478 41 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 41 E C 0.179 176.742 176.600 -0.061 0.000 1.046 41 E CA 0.839 57.196 56.400 -0.072 0.000 0.870 41 E CB -0.133 29.529 29.700 -0.063 0.000 0.818 41 E HN 0.679 nan 8.360 nan 0.000 0.527 42 N N 0.458 119.112 118.700 -0.076 0.000 2.785 42 N HA 0.090 4.829 4.740 -0.000 0.000 0.224 42 N C -2.866 172.610 175.510 -0.057 0.000 1.448 42 N CA -1.183 51.839 53.050 -0.047 0.000 0.748 42 N CB 0.823 39.287 38.487 -0.038 0.000 1.385 42 N HN -0.287 nan 8.380 nan 0.000 0.538 43 P HA -0.094 nan 4.420 nan 0.000 0.249 43 P C -0.826 176.573 177.300 0.164 0.000 1.140 43 P CA 0.835 63.862 63.100 -0.122 0.000 0.803 43 P CB 0.038 31.734 31.700 -0.006 0.000 0.745 44 R N 3.413 123.987 120.500 0.123 0.000 2.710 44 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 44 R C -1.560 175.012 176.300 0.454 0.000 1.021 44 R CA -0.817 55.497 56.100 0.357 0.000 0.889 44 R CB 0.929 31.307 30.300 0.130 0.000 1.243 44 R HN 0.132 nan 8.270 nan 0.000 0.464 45 Y N 2.081 122.613 120.300 0.386 0.000 2.486 45 Y HA 0.223 4.773 4.550 -0.000 0.000 0.348 45 Y C -0.065 175.848 175.900 0.021 0.000 1.000 45 Y CA 0.442 58.728 58.100 0.310 0.000 1.253 45 Y CB 0.772 39.410 38.460 0.297 0.000 1.140 45 Y HN 0.341 nan 8.280 nan 0.000 0.526 46 E N 6.990 127.209 120.200 0.031 0.000 2.221 46 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 46 E C -2.663 173.762 176.600 -0.291 0.000 0.933 46 E CA -2.212 54.000 56.400 -0.312 0.000 0.809 46 E CB 1.574 31.116 29.700 -0.265 0.000 1.190 46 E HN 0.336 nan 8.360 nan 0.000 0.406 47 P HA 0.209 nan 4.420 nan 0.000 0.280 47 P C -0.076 177.100 177.300 -0.208 0.000 1.244 47 P CA -0.384 62.592 63.100 -0.205 0.000 0.784 47 P CB 0.907 32.507 31.700 -0.167 0.000 0.913 48 R N 1.311 121.686 120.500 -0.209 0.000 2.437 48 R HA 0.483 4.823 4.340 -0.000 0.000 0.257 48 R C 0.236 176.418 176.300 -0.196 0.000 0.927 48 R CA -0.365 55.614 56.100 -0.202 0.000 1.078 48 R CB 0.032 30.200 30.300 -0.221 0.000 1.161 48 R HN 0.519 nan 8.270 nan 0.000 0.529 49 A N 0.535 123.176 122.820 -0.298 0.000 2.402 49 A HA 0.441 4.761 4.320 -0.000 0.000 0.291 49 A C 0.686 178.007 177.584 -0.438 0.000 1.051 49 A CA -0.654 51.146 52.037 -0.396 0.000 0.716 49 A CB 1.411 19.991 19.000 -0.700 0.000 1.223 49 A HN 0.012 nan 8.150 nan 0.000 0.425 50 R N 1.792 122.186 120.500 -0.176 0.000 2.140 50 R HA -0.204 4.136 4.340 -0.000 0.000 0.250 50 R C 1.641 177.945 176.300 0.007 0.000 1.150 50 R CA 2.623 58.693 56.100 -0.051 0.000 0.966 50 R CB -0.178 30.145 30.300 0.038 0.000 0.869 50 R HN 0.976 nan 8.270 nan 0.000 0.445 51 W N -1.214 120.135 121.300 0.081 0.000 2.632 51 W HA -0.076 4.584 4.660 0.000 0.000 0.248 51 W C 0.872 177.462 176.519 0.117 0.000 1.259 51 W CA 0.148 57.543 57.345 0.083 0.000 1.288 51 W CB -0.426 29.072 29.460 0.064 0.000 1.136 51 W HN 0.022 nan 8.180 nan 0.000 0.640 52 M N 1.296 120.756 119.600 -0.233 0.000 2.509 52 M HA 0.014 4.494 4.480 -0.000 0.000 0.250 52 M C 1.630 178.046 176.300 0.194 0.000 1.132 52 M CA 0.736 55.977 55.300 -0.098 0.000 1.080 52 M CB -0.695 31.770 32.600 -0.223 0.000 1.408 52 M HN 0.107 nan 8.290 nan 0.000 0.484 53 E N 0.623 120.927 120.200 0.172 0.000 2.409 53 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 53 E C 1.197 177.928 176.600 0.219 0.000 1.024 53 E CA 0.475 57.018 56.400 0.239 0.000 0.861 53 E CB -0.130 29.643 29.700 0.122 0.000 0.788 53 E HN 0.674 nan 8.360 nan 0.000 0.521 54 Q N 1.078 120.981 119.800 0.171 0.000 2.291 54 Q HA 0.075 4.415 4.340 -0.000 0.000 0.211 54 Q C -0.178 175.867 176.000 0.076 0.000 0.925 54 Q CA 0.322 56.202 55.803 0.129 0.000 0.949 54 Q CB 0.224 29.044 28.738 0.137 0.000 1.015 54 Q HN -0.049 nan 8.270 nan 0.000 0.477 55 E N 1.082 121.310 120.200 0.046 0.000 2.187 55 E HA 0.345 4.695 4.350 -0.000 0.000 0.268 55 E C -0.096 176.511 176.600 0.011 0.000 0.896 55 E CA -0.548 55.785 56.400 -0.111 0.000 0.766 55 E CB 1.744 31.088 29.700 -0.594 0.000 1.142 55 E HN 0.407 nan 8.360 nan 0.000 0.408 56 G N 3.012 111.837 108.800 0.042 0.000 2.690 56 G HA2 0.026 3.986 3.960 -0.000 0.000 0.239 56 G HA3 0.026 3.986 3.960 -0.000 0.000 0.239 56 G C -1.316 173.688 174.900 0.173 0.000 1.233 56 G CA -0.734 44.435 45.100 0.114 0.000 0.847 56 G HN 0.322 nan 8.290 nan 0.000 0.588 57 P HA -0.120 nan 4.420 nan 0.000 0.223 57 P C 1.426 178.870 177.300 0.239 0.000 1.144 57 P CA 1.270 64.562 63.100 0.319 0.000 0.783 57 P CB 0.182 32.012 31.700 0.217 0.000 0.771 58 E N -0.382 119.910 120.200 0.153 0.000 2.204 58 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 58 E C 1.995 178.639 176.600 0.073 0.000 0.989 58 E CA 0.883 57.346 56.400 0.106 0.000 0.824 58 E CB -1.328 28.426 29.700 0.089 0.000 0.756 58 E HN 0.302 nan 8.360 nan 0.000 0.477 59 Y N 0.542 120.776 120.300 -0.110 0.000 2.184 59 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 59 Y C 1.922 177.665 175.900 -0.262 0.000 1.129 59 Y CA 1.699 59.638 58.100 -0.269 0.000 1.144 59 Y CB -0.515 37.650 38.460 -0.493 0.000 0.995 59 Y HN -0.047 nan 8.280 nan 0.000 0.513 60 W N 1.000 122.400 121.300 0.166 0.000 2.358 60 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 60 W C 2.322 178.833 176.519 -0.015 0.000 1.208 60 W CA 1.229 58.620 57.345 0.076 0.000 1.274 60 W CB -0.302 29.252 29.460 0.157 0.000 1.138 60 W HN 0.084 nan 8.180 nan 0.000 0.515 61 E N 0.419 120.749 120.200 0.216 0.000 2.017 61 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 61 E C 2.132 178.738 176.600 0.011 0.000 0.997 61 E CA 1.421 57.889 56.400 0.113 0.000 0.804 61 E CB -0.406 29.349 29.700 0.091 0.000 0.757 61 E HN 0.205 nan 8.360 nan 0.000 0.448 62 R N 0.994 121.454 120.500 -0.067 0.000 2.096 62 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 62 R C 2.143 178.315 176.300 -0.214 0.000 1.139 62 R CA 1.821 57.836 56.100 -0.143 0.000 0.952 62 R CB -0.035 30.150 30.300 -0.191 0.000 0.854 62 R HN -0.007 nan 8.270 nan 0.000 0.436 63 E N -0.384 119.613 120.200 -0.338 0.000 2.077 63 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 63 E C 1.893 178.421 176.600 -0.120 0.000 0.989 63 E CA 2.014 58.163 56.400 -0.419 0.000 0.800 63 E CB -0.305 28.965 29.700 -0.716 0.000 0.746 63 E HN 0.357 nan 8.360 nan 0.000 0.452 64 T N 0.959 115.536 114.554 0.038 0.000 2.720 64 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 64 T C 1.669 176.324 174.700 -0.074 0.000 1.037 64 T CA 1.426 63.573 62.100 0.078 0.000 1.144 64 T CB -0.204 68.752 68.868 0.148 0.000 0.864 64 T HN 0.147 nan 8.240 nan 0.000 0.444 65 Q N 1.368 121.132 119.800 -0.059 0.000 2.002 65 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 65 Q C 2.256 178.189 176.000 -0.112 0.000 0.988 65 Q CA 1.835 57.593 55.803 -0.074 0.000 0.843 65 Q CB -0.260 28.442 28.738 -0.061 0.000 0.908 65 Q HN 0.455 nan 8.270 nan 0.000 0.420 66 K N 0.112 120.437 120.400 -0.124 0.000 2.059 66 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 66 K C 2.092 178.619 176.600 -0.122 0.000 1.050 66 K CA 1.794 58.007 56.287 -0.124 0.000 0.927 66 K CB -0.391 32.017 32.500 -0.153 0.000 0.714 66 K HN 0.324 nan 8.250 nan 0.000 0.447 67 A N 1.376 124.095 122.820 -0.167 0.000 1.933 67 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 67 A C 1.852 179.217 177.584 -0.364 0.000 1.175 67 A CA 1.477 53.325 52.037 -0.314 0.000 0.628 67 A CB -0.251 18.184 19.000 -0.941 0.000 0.814 67 A HN 0.082 nan 8.150 nan 0.000 0.444 68 K N -0.588 119.616 120.400 -0.326 0.000 2.097 68 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 68 K C 2.111 178.640 176.600 -0.118 0.000 1.049 68 K CA 1.332 57.525 56.287 -0.157 0.000 0.933 68 K CB -0.839 31.613 32.500 -0.080 0.000 0.717 68 K HN 0.483 nan 8.250 nan 0.000 0.442 69 G N 1.441 110.171 108.800 -0.116 0.000 2.394 69 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 69 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 69 G C 1.464 176.296 174.900 -0.113 0.000 1.176 69 G CA 0.302 45.345 45.100 -0.095 0.000 0.786 69 G HN 0.243 nan 8.290 nan 0.000 0.533 70 N N 0.563 119.193 118.700 -0.116 0.000 2.137 70 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 70 N C 1.988 177.298 175.510 -0.333 0.000 1.017 70 N CA 1.192 54.198 53.050 -0.072 0.000 0.859 70 N CB -0.292 38.231 38.487 0.061 0.000 1.002 70 N HN 0.587 nan 8.380 nan 0.000 0.428 71 E N 0.481 120.285 120.200 -0.660 0.000 2.007 71 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 71 E C 1.691 178.127 176.600 -0.273 0.000 0.999 71 E CA 1.204 57.116 56.400 -0.813 0.000 0.811 71 E CB -0.048 29.468 29.700 -0.307 0.000 0.762 71 E HN 0.088 nan 8.360 nan 0.000 0.450 72 Q N 0.715 120.427 119.800 -0.146 0.000 2.173 72 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 72 Q C 2.106 178.066 176.000 -0.066 0.000 0.989 72 Q CA 1.989 57.750 55.803 -0.071 0.000 0.872 72 Q CB -0.692 28.013 28.738 -0.054 0.000 0.909 72 Q HN 0.222 nan 8.270 nan 0.000 0.420 73 S N -1.294 114.356 115.700 -0.084 0.000 2.343 73 S HA -0.113 4.356 4.470 -0.000 0.000 0.219 73 S C 1.592 176.127 174.600 -0.108 0.000 1.033 73 S CA 1.144 59.287 58.200 -0.096 0.000 1.014 73 S CB -0.507 62.634 63.200 -0.098 0.000 0.915 73 S HN 0.479 nan 8.310 nan 0.000 0.435 74 F N 1.887 121.749 119.950 -0.147 0.000 2.494 74 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 74 F C 2.446 178.226 175.800 -0.034 0.000 1.106 74 F CA 0.831 58.795 58.000 -0.060 0.000 1.452 74 F CB -0.112 38.864 39.000 -0.040 0.000 1.085 74 F HN 0.178 nan 8.300 nan 0.000 0.569 75 R N -0.494 120.052 120.500 0.076 0.000 2.148 75 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 75 R C 2.155 178.463 176.300 0.013 0.000 1.088 75 R CA 1.447 57.580 56.100 0.055 0.000 0.985 75 R CB -0.333 29.983 30.300 0.026 0.000 0.880 75 R HN 0.355 nan 8.270 nan 0.000 0.451 76 V N -2.162 117.733 119.914 -0.032 0.000 2.599 76 V HA -0.016 4.104 4.120 -0.000 0.000 0.245 76 V C 1.316 177.348 176.094 -0.104 0.000 1.046 76 V CA 1.191 63.454 62.300 -0.061 0.000 1.065 76 V CB -0.204 31.576 31.823 -0.071 0.000 0.703 76 V HN -0.043 nan 8.190 nan 0.000 0.464 77 D N 1.005 121.325 120.400 -0.133 0.000 2.182 77 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 77 D C 2.078 178.277 176.300 -0.167 0.000 0.986 77 D CA 1.604 55.485 54.000 -0.199 0.000 0.847 77 D CB -0.156 40.476 40.800 -0.281 0.000 0.942 77 D HN 0.457 nan 8.370 nan 0.000 0.467 78 L N 0.498 121.691 121.223 -0.050 0.000 2.072 78 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 78 L C 2.528 179.371 176.870 -0.045 0.000 1.079 78 L CA 0.770 55.613 54.840 0.006 0.000 0.752 78 L CB -0.096 42.025 42.059 0.102 0.000 0.906 78 L HN -0.062 nan 8.230 nan 0.000 0.436 79 R N -0.583 119.886 120.500 -0.052 0.000 2.096 79 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 79 R C 2.124 178.341 176.300 -0.138 0.000 1.127 79 R CA 1.714 57.779 56.100 -0.058 0.000 0.968 79 R CB -1.468 28.806 30.300 -0.043 0.000 0.861 79 R HN 0.332 nan 8.270 nan 0.000 0.440 80 T N 2.836 117.254 114.554 -0.227 0.000 2.607 80 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 80 T C 2.054 176.373 174.700 -0.634 0.000 1.049 80 T CA 1.351 63.198 62.100 -0.421 0.000 1.162 80 T CB -0.345 68.222 68.868 -0.501 0.000 0.863 80 T HN 0.158 nan 8.240 nan 0.000 0.424 81 L N 0.552 121.426 121.223 -0.583 0.000 2.349 81 L HA -0.020 4.320 4.340 -0.000 0.000 0.220 81 L C 2.174 178.952 176.870 -0.153 0.000 1.130 81 L CA 0.716 55.268 54.840 -0.480 0.000 0.791 81 L CB -0.685 40.988 42.059 -0.643 0.000 0.918 81 L HN 0.265 nan 8.230 nan 0.000 0.444 82 L N -0.726 120.426 121.223 -0.119 0.000 2.552 82 L HA -0.007 4.333 4.340 -0.000 0.000 0.227 82 L C 2.287 179.177 176.870 0.033 0.000 1.146 82 L CA 0.634 55.476 54.840 0.002 0.000 0.858 82 L CB -0.446 41.629 42.059 0.027 0.000 0.969 82 L HN 0.251 nan 8.230 nan 0.000 0.451 83 G N -1.650 107.138 108.800 -0.019 0.000 2.556 83 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.209 83 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.209 83 G C 1.201 176.185 174.900 0.141 0.000 1.159 83 G CA -0.046 45.084 45.100 0.050 0.000 0.828 83 G HN 0.084 nan 8.290 nan 0.000 0.553 84 Y N 0.448 120.686 120.300 -0.105 0.000 2.193 84 Y HA -0.106 4.444 4.550 -0.000 0.000 0.285 84 Y C 2.260 177.959 175.900 -0.336 0.000 1.166 84 Y CA 0.433 58.379 58.100 -0.257 0.000 1.181 84 Y CB -0.821 37.414 38.460 -0.375 0.000 0.976 84 Y HN 0.333 nan 8.280 nan 0.000 0.520 85 Y N -1.197 119.172 120.300 0.115 0.000 2.458 85 Y HA 0.144 4.694 4.550 -0.000 0.000 0.254 85 Y C 1.069 177.006 175.900 0.062 0.000 1.120 85 Y CA 0.019 58.166 58.100 0.079 0.000 1.282 85 Y CB -0.108 38.404 38.460 0.087 0.000 1.109 85 Y HN 0.114 nan 8.280 nan 0.000 0.526 86 N N 1.858 120.659 118.700 0.169 0.000 2.727 86 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 86 N C -1.030 174.558 175.510 0.130 0.000 1.040 86 N CA 0.073 53.193 53.050 0.117 0.000 0.712 86 N CB -0.716 37.823 38.487 0.086 0.000 0.912 86 N HN 0.504 nan 8.380 nan 0.000 0.545 87 Q N 0.730 120.616 119.800 0.143 0.000 2.241 87 Q HA 0.330 4.670 4.340 -0.000 0.000 0.254 87 Q C 0.601 176.689 176.000 0.146 0.000 0.917 87 Q CA -0.446 55.452 55.803 0.158 0.000 0.919 87 Q CB 1.591 30.423 28.738 0.158 0.000 1.237 87 Q HN 0.448 nan 8.270 nan 0.000 0.434 88 S N 2.499 118.279 115.700 0.134 0.000 2.589 88 S HA -0.045 4.425 4.470 -0.000 0.000 0.256 88 S C -0.233 174.431 174.600 0.106 0.000 1.383 88 S CA 0.055 58.315 58.200 0.099 0.000 0.983 88 S CB 0.426 63.671 63.200 0.075 0.000 0.908 88 S HN 0.529 nan 8.310 nan 0.000 0.572 89 K N 1.509 121.952 120.400 0.072 0.000 2.360 89 K HA 0.499 4.819 4.320 -0.000 0.000 0.235 89 K C 0.615 177.243 176.600 0.045 0.000 1.077 89 K CA -0.084 56.243 56.287 0.066 0.000 1.035 89 K CB 0.652 33.182 32.500 0.050 0.000 1.623 89 K HN 0.823 nan 8.250 nan 0.000 0.462 90 G N 1.086 109.910 108.800 0.040 0.000 4.180 90 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.166 90 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.166 90 G C 0.242 175.129 174.900 -0.022 0.000 0.816 90 G CA -0.361 44.745 45.100 0.011 0.000 0.880 90 G HN 0.515 nan 8.290 nan 0.000 0.399 91 G N 1.833 110.609 108.800 -0.040 0.000 2.327 91 G HA2 0.510 4.470 3.960 -0.000 0.000 0.302 91 G HA3 0.510 4.470 3.960 -0.000 0.000 0.302 91 G C 0.528 175.243 174.900 -0.309 0.000 1.113 91 G CA 0.717 45.724 45.100 -0.155 0.000 0.921 91 G HN 0.961 nan 8.290 nan 0.000 0.425 92 S N 2.351 117.890 115.700 -0.269 0.000 2.573 92 S HA 0.257 4.727 4.470 -0.000 0.000 0.277 92 S C -0.169 174.129 174.600 -0.502 0.000 1.346 92 S CA -0.229 57.828 58.200 -0.239 0.000 1.034 92 S CB 0.878 64.001 63.200 -0.128 0.000 0.879 92 S HN 0.661 nan 8.310 nan 0.000 0.528 93 H N -0.191 118.867 119.070 -0.020 0.000 2.930 93 H HA 0.490 5.046 4.556 -0.000 0.000 0.371 93 H C -0.867 174.445 175.328 -0.026 0.000 1.169 93 H CA -0.574 55.425 56.048 -0.082 0.000 1.157 93 H CB 2.150 31.906 29.762 -0.009 0.000 1.789 93 H HN 0.714 nan 8.280 nan 0.000 0.547 94 T N 3.082 117.658 114.554 0.036 0.000 2.809 94 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 94 T C 0.308 175.089 174.700 0.135 0.000 0.992 94 T CA -0.609 61.532 62.100 0.069 0.000 0.957 94 T CB 0.852 69.725 68.868 0.009 0.000 0.942 94 T HN 0.483 nan 8.240 nan 0.000 0.439 95 I N 4.525 125.232 120.570 0.228 0.000 2.464 95 I HA 0.377 4.547 4.170 -0.000 0.000 0.277 95 I C -0.294 175.929 176.117 0.176 0.000 1.040 95 I CA -0.652 60.820 61.300 0.286 0.000 1.153 95 I CB 0.612 38.831 38.000 0.365 0.000 1.274 95 I HN 0.603 nan 8.210 nan 0.000 0.469 96 Q N 6.411 126.266 119.800 0.091 0.000 2.266 96 Q HA 0.685 5.025 4.340 -0.000 0.000 0.261 96 Q C -1.541 174.401 176.000 -0.096 0.000 0.985 96 Q CA -0.865 54.929 55.803 -0.015 0.000 0.873 96 Q CB 2.892 31.626 28.738 -0.007 0.000 1.306 96 Q HN 0.458 nan 8.270 nan 0.000 0.447 97 V N 2.400 122.193 119.914 -0.201 0.000 2.769 97 V HA 0.421 4.541 4.120 -0.000 0.000 0.312 97 V C -0.342 175.624 176.094 -0.213 0.000 1.061 97 V CA -0.880 61.248 62.300 -0.287 0.000 0.931 97 V CB 2.118 33.655 31.823 -0.477 0.000 1.010 97 V HN 0.768 nan 8.190 nan 0.000 0.433 98 I N 2.594 123.054 120.570 -0.183 0.000 2.778 98 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 98 I C 0.278 176.450 176.117 0.091 0.000 1.236 98 I CA 0.133 61.254 61.300 -0.298 0.000 1.089 98 I CB 0.670 38.391 38.000 -0.465 0.000 1.601 98 I HN 0.534 nan 8.210 nan 0.000 0.573 99 S N 2.326 118.143 115.700 0.195 0.000 2.584 99 S HA 0.847 5.316 4.470 -0.000 0.000 0.273 99 S C 0.605 175.401 174.600 0.327 0.000 1.311 99 S CA -0.414 57.972 58.200 0.310 0.000 1.034 99 S CB 2.149 65.546 63.200 0.328 0.000 0.939 99 S HN 0.816 nan 8.310 nan 0.000 0.513 100 G N -0.446 108.421 108.800 0.112 0.000 2.325 100 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 100 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 100 G C -1.272 173.339 174.900 -0.482 0.000 1.448 100 G CA -0.339 44.741 45.100 -0.034 0.000 0.838 100 G HN 1.336 nan 8.290 nan 0.000 0.579 101 c N -0.910 117.531 118.600 -0.265 0.000 2.481 101 c HA 0.837 5.407 4.570 -0.000 0.000 0.324 101 c C -0.332 173.711 174.090 -0.077 0.000 1.170 101 c CA -1.007 55.170 56.329 -0.253 0.000 1.361 101 c CB 1.239 43.661 42.510 -0.145 0.000 1.977 101 c HN 0.786 nan 8.230 nan 0.000 0.459 102 E N 2.471 122.657 120.200 -0.022 0.000 1.998 102 E HA 0.316 4.666 4.350 -0.000 0.000 0.257 102 E C -0.460 176.181 176.600 0.068 0.000 1.038 102 E CA -0.212 56.246 56.400 0.097 0.000 0.869 102 E CB 1.186 31.000 29.700 0.190 0.000 1.135 102 E HN 0.671 nan 8.360 nan 0.000 0.430 103 V N 3.428 123.383 119.914 0.068 0.000 2.397 103 V HA 0.128 4.248 4.120 -0.000 0.000 0.262 103 V C 1.080 177.214 176.094 0.067 0.000 1.047 103 V CA -0.161 62.175 62.300 0.059 0.000 1.003 103 V CB 0.506 32.367 31.823 0.063 0.000 1.037 103 V HN 0.627 nan 8.190 nan 0.000 0.480 104 G N 3.300 112.124 108.800 0.039 0.000 2.504 104 G HA2 0.223 4.183 3.960 -0.000 0.000 0.257 104 G HA3 0.223 4.183 3.960 -0.000 0.000 0.257 104 G C 0.342 175.250 174.900 0.014 0.000 1.451 104 G CA -0.475 44.632 45.100 0.012 0.000 1.059 104 G HN 0.621 nan 8.290 nan 0.000 0.550 105 S N 0.904 116.599 115.700 -0.009 0.000 3.116 105 S HA 0.011 4.481 4.470 -0.000 0.000 0.367 105 S C -0.135 174.473 174.600 0.015 0.000 1.202 105 S CA 0.159 58.357 58.200 -0.003 0.000 1.018 105 S CB -0.649 62.545 63.200 -0.010 0.000 0.726 105 S HN 0.506 nan 8.310 nan 0.000 0.506 106 D N 3.120 123.536 120.400 0.027 0.000 3.277 106 D HA 0.130 4.770 4.640 -0.000 0.000 0.203 106 D C 1.041 177.347 176.300 0.010 0.000 1.057 106 D CA 1.439 55.454 54.000 0.024 0.000 0.751 106 D CB -0.732 40.080 40.800 0.020 0.000 1.155 106 D HN 0.920 nan 8.370 nan 0.000 0.536 107 G N 1.622 110.425 108.800 0.005 0.000 2.291 107 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.271 107 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.271 107 G C -0.079 174.821 174.900 0.001 0.000 1.099 107 G CA -0.039 45.060 45.100 -0.001 0.000 0.919 107 G HN 0.765 nan 8.290 nan 0.000 0.496 108 R N -1.823 118.680 120.500 0.005 0.000 2.690 108 R HA 0.520 4.860 4.340 -0.000 0.000 0.269 108 R C -1.011 175.295 176.300 0.009 0.000 1.037 108 R CA -1.046 55.058 56.100 0.007 0.000 0.877 108 R CB 0.738 31.044 30.300 0.009 0.000 1.255 108 R HN 0.139 nan 8.270 nan 0.000 0.467 109 L N 2.495 123.723 121.223 0.008 0.000 3.193 109 L HA 0.178 4.518 4.340 -0.000 0.000 0.305 109 L C 0.738 177.616 176.870 0.012 0.000 1.299 109 L CA 0.076 54.919 54.840 0.006 0.000 0.904 109 L CB 0.288 42.344 42.059 -0.004 0.000 1.331 109 L HN 0.596 nan 8.230 nan 0.000 0.588 110 L N 0.472 121.707 121.223 0.021 0.000 3.329 110 L HA -0.292 4.048 4.340 -0.000 0.000 0.223 110 L C 1.414 178.309 176.870 0.040 0.000 3.207 110 L CA 2.250 57.108 54.840 0.030 0.000 1.241 110 L CB -0.461 41.621 42.059 0.039 0.000 2.511 110 L HN 0.714 nan 8.230 nan 0.000 0.489 111 R N -1.335 119.203 120.500 0.064 0.000 2.892 111 R HA 0.670 5.010 4.340 -0.000 0.000 0.265 111 R C -0.417 175.923 176.300 0.066 0.000 1.025 111 R CA -0.342 55.810 56.100 0.088 0.000 0.982 111 R CB 1.602 31.988 30.300 0.144 0.000 1.185 111 R HN 0.486 nan 8.270 nan 0.000 0.484 112 G N 0.322 109.159 108.800 0.062 0.000 2.642 112 G HA2 0.699 4.659 3.960 -0.000 0.000 0.293 112 G HA3 0.699 4.659 3.960 -0.000 0.000 0.293 112 G C -1.754 173.189 174.900 0.072 0.000 1.341 112 G CA -0.821 44.235 45.100 -0.073 0.000 0.916 112 G HN 0.712 nan 8.290 nan 0.000 0.474 113 Y N -2.543 117.826 120.300 0.115 0.000 2.818 113 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 113 Y C -0.967 175.056 175.900 0.205 0.000 1.283 113 Y CA -1.427 56.756 58.100 0.138 0.000 1.075 113 Y CB 1.553 40.084 38.460 0.118 0.000 1.370 113 Y HN 0.706 nan 8.280 nan 0.000 0.448 114 Q N 1.355 121.473 119.800 0.530 0.000 2.686 114 Q HA 0.273 4.613 4.340 -0.000 0.000 0.222 114 Q C -2.194 174.108 176.000 0.504 0.000 0.777 114 Q CA -0.343 55.757 55.803 0.495 0.000 1.018 114 Q CB 1.385 30.431 28.738 0.513 0.000 1.563 114 Q HN 0.795 nan 8.270 nan 0.000 0.479 115 Q N 2.385 122.406 119.800 0.369 0.000 2.256 115 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 115 Q C -1.329 174.848 176.000 0.295 0.000 0.936 115 Q CA -0.446 55.543 55.803 0.309 0.000 0.903 115 Q CB 1.762 30.584 28.738 0.140 0.000 1.263 115 Q HN 0.511 nan 8.270 nan 0.000 0.440 116 Y N 0.118 120.580 120.300 0.269 0.000 2.509 116 Y HA 0.669 5.219 4.550 -0.000 0.000 0.341 116 Y C -0.409 175.644 175.900 0.256 0.000 1.038 116 Y CA -0.543 57.725 58.100 0.281 0.000 1.089 116 Y CB 2.223 40.897 38.460 0.357 0.000 1.241 116 Y HN 0.679 nan 8.280 nan 0.000 0.468 117 A N 2.343 125.372 122.820 0.348 0.000 2.520 117 A HA 0.590 4.910 4.320 -0.000 0.000 0.298 117 A C -2.564 175.208 177.584 0.314 0.000 1.051 117 A CA -0.569 51.645 52.037 0.296 0.000 0.690 117 A CB 0.994 20.090 19.000 0.161 0.000 1.281 117 A HN 0.575 nan 8.150 nan 0.000 0.402 118 Y N 2.007 122.391 120.300 0.140 0.000 2.376 118 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 118 Y C -0.027 175.888 175.900 0.025 0.000 0.970 118 Y CA -1.044 57.084 58.100 0.046 0.000 1.248 118 Y CB 0.600 39.062 38.460 0.003 0.000 1.117 118 Y HN 0.890 nan 8.280 nan 0.000 0.476 119 D N 4.719 124.970 120.400 -0.248 0.000 2.746 119 D HA -0.210 4.430 4.640 -0.000 0.000 0.236 119 D C 1.142 177.383 176.300 -0.098 0.000 1.129 119 D CA 1.555 55.404 54.000 -0.251 0.000 0.691 119 D CB -1.029 39.504 40.800 -0.444 0.000 1.077 119 D HN 1.148 nan 8.370 nan 0.000 0.432 120 G N -1.621 107.166 108.800 -0.021 0.000 2.420 120 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.221 120 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.221 120 G C 0.824 175.748 174.900 0.039 0.000 1.117 120 G CA 0.390 45.494 45.100 0.007 0.000 0.657 120 G HN 0.578 nan 8.290 nan 0.000 0.512 121 C N 2.135 121.466 119.300 0.052 0.000 2.563 121 C HA 0.606 5.066 4.460 -0.000 0.000 0.358 121 C C 0.533 175.611 174.990 0.146 0.000 1.336 121 C CA -0.540 58.529 59.018 0.085 0.000 2.454 121 C CB 0.680 28.471 27.740 0.083 0.000 2.448 121 C HN 0.579 nan 8.230 nan 0.000 0.670 122 D N -0.644 119.842 120.400 0.144 0.000 2.341 122 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 122 D C -0.059 176.395 176.300 0.256 0.000 1.106 122 D CA -0.009 54.102 54.000 0.185 0.000 0.905 122 D CB 0.549 41.426 40.800 0.129 0.000 1.202 122 D HN 0.665 nan 8.370 nan 0.000 0.426 123 Y N 1.520 121.925 120.300 0.176 0.000 2.740 123 Y HA 0.421 4.971 4.550 -0.000 0.000 0.257 123 Y C -0.011 175.935 175.900 0.077 0.000 1.064 123 Y CA 0.034 58.228 58.100 0.156 0.000 1.351 123 Y CB 0.714 39.298 38.460 0.206 0.000 1.439 123 Y HN 0.418 nan 8.280 nan 0.000 0.488 124 I N 0.327 121.050 120.570 0.255 0.000 3.004 124 I HA 0.672 4.842 4.170 -0.000 0.000 0.305 124 I C -1.932 174.388 176.117 0.338 0.000 1.312 124 I CA -0.966 60.398 61.300 0.106 0.000 0.992 124 I CB 2.146 40.044 38.000 -0.170 0.000 1.282 124 I HN 0.193 nan 8.210 nan 0.000 0.449 125 A N 4.826 127.876 122.820 0.383 0.000 2.606 125 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 125 A C -1.984 175.953 177.584 0.588 0.000 1.082 125 A CA -0.519 51.812 52.037 0.491 0.000 0.685 125 A CB 1.592 20.782 19.000 0.316 0.000 1.284 125 A HN 0.681 nan 8.150 nan 0.000 0.408 126 L N 1.031 122.572 121.223 0.530 0.000 2.418 126 L HA 0.475 4.815 4.340 -0.000 0.000 0.265 126 L C -0.077 176.853 176.870 0.100 0.000 1.143 126 L CA -0.124 54.827 54.840 0.184 0.000 0.809 126 L CB 0.521 42.635 42.059 0.091 0.000 1.124 126 L HN 0.713 nan 8.230 nan 0.000 0.456 127 N N 1.504 120.181 118.700 -0.037 0.000 2.495 127 N HA 0.169 4.909 4.740 -0.000 0.000 0.280 127 N C 0.644 176.158 175.510 0.007 0.000 1.168 127 N CA -0.516 52.535 53.050 0.001 0.000 0.978 127 N CB 0.850 39.319 38.487 -0.031 0.000 1.191 127 N HN 0.551 nan 8.380 nan 0.000 0.497 128 E N 0.401 120.619 120.200 0.030 0.000 2.209 128 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 128 E C 0.448 177.054 176.600 0.010 0.000 0.993 128 E CA 1.249 57.672 56.400 0.038 0.000 0.819 128 E CB -0.317 29.404 29.700 0.036 0.000 0.745 128 E HN 0.691 nan 8.360 nan 0.000 0.477 129 D N 0.269 120.660 120.400 -0.014 0.000 2.312 129 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 129 D C 0.587 176.856 176.300 -0.052 0.000 0.964 129 D CA 0.023 54.006 54.000 -0.029 0.000 0.877 129 D CB -0.048 40.731 40.800 -0.035 0.000 0.924 129 D HN -0.081 nan 8.370 nan 0.000 0.515 130 L N -1.331 119.846 121.223 -0.076 0.000 4.040 130 L HA -0.261 4.079 4.340 -0.000 0.000 0.410 130 L C 0.776 177.543 176.870 -0.172 0.000 1.187 130 L CA 0.937 55.710 54.840 -0.113 0.000 0.956 130 L CB -1.817 40.210 42.059 -0.052 0.000 2.022 130 L HN 0.239 nan 8.230 nan 0.000 0.897 131 K N -2.232 118.045 120.400 -0.206 0.000 2.556 131 K HA 0.267 4.587 4.320 -0.000 0.000 0.201 131 K C 0.699 177.125 176.600 -0.291 0.000 1.423 131 K CA 0.805 56.971 56.287 -0.201 0.000 1.010 131 K CB 0.916 33.359 32.500 -0.095 0.000 1.409 131 K HN 0.416 nan 8.250 nan 0.000 0.538 132 T N -1.267 113.128 114.554 -0.265 0.000 2.925 132 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 132 T C -0.551 173.976 174.700 -0.288 0.000 1.021 132 T CA -0.789 61.185 62.100 -0.210 0.000 1.042 132 T CB 1.162 69.999 68.868 -0.052 0.000 1.037 132 T HN 0.067 nan 8.240 nan 0.000 0.481 133 W N 0.231 121.584 121.300 0.089 0.000 2.497 133 W HA 0.566 5.226 4.660 0.000 0.000 0.359 133 W C -0.047 176.490 176.519 0.031 0.000 1.131 133 W CA -0.777 56.621 57.345 0.088 0.000 1.280 133 W CB 1.587 31.100 29.460 0.088 0.000 1.319 133 W HN 0.531 nan 8.180 nan 0.000 0.626 134 T N 1.962 116.703 114.554 0.312 0.000 2.930 134 T HA 0.556 4.906 4.350 -0.000 0.000 0.313 134 T C -0.182 174.553 174.700 0.058 0.000 1.019 134 T CA -0.550 61.635 62.100 0.140 0.000 1.004 134 T CB 0.528 69.467 68.868 0.118 0.000 0.987 134 T HN 0.515 nan 8.240 nan 0.000 0.456 135 A N 2.102 124.896 122.820 -0.043 0.000 2.287 135 A HA 0.832 5.152 4.320 -0.000 0.000 0.273 135 A C 1.195 178.704 177.584 -0.125 0.000 1.091 135 A CA -0.179 51.754 52.037 -0.174 0.000 0.817 135 A CB 0.345 19.184 19.000 -0.267 0.000 1.069 135 A HN 0.945 nan 8.150 nan 0.000 0.492 136 A N -0.177 122.541 122.820 -0.171 0.000 2.358 136 A HA 0.498 4.818 4.320 -0.000 0.000 0.223 136 A C 0.156 177.692 177.584 -0.079 0.000 1.218 136 A CA 1.077 53.065 52.037 -0.081 0.000 0.942 136 A CB -0.016 18.968 19.000 -0.025 0.000 1.005 136 A HN 0.958 nan 8.150 nan 0.000 0.514 137 D N -3.786 116.524 120.400 -0.150 0.000 2.779 137 D HA 0.191 4.831 4.640 -0.000 0.000 0.331 137 D C 0.654 176.829 176.300 -0.208 0.000 1.331 137 D CA -0.632 53.297 54.000 -0.118 0.000 0.866 137 D CB -0.286 40.503 40.800 -0.018 0.000 1.409 137 D HN -0.201 nan 8.370 nan 0.000 0.486 138 M N 0.081 119.568 119.600 -0.189 0.000 2.082 138 M HA -0.109 4.371 4.480 -0.000 0.000 0.258 138 M C 2.079 178.153 176.300 -0.377 0.000 1.069 138 M CA 2.380 57.533 55.300 -0.246 0.000 1.102 138 M CB -1.484 30.996 32.600 -0.200 0.000 1.336 138 M HN 0.688 nan 8.290 nan 0.000 0.404 139 A N 0.365 122.915 122.820 -0.449 0.000 1.865 139 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 139 A C 2.437 179.710 177.584 -0.518 0.000 1.191 139 A CA 2.464 54.175 52.037 -0.543 0.000 0.623 139 A CB -1.133 17.418 19.000 -0.748 0.000 0.826 139 A HN 0.508 nan 8.150 nan 0.000 0.444 140 A N -0.894 121.532 122.820 -0.657 0.000 2.032 140 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 140 A C 1.976 179.182 177.584 -0.630 0.000 1.165 140 A CA 1.635 53.136 52.037 -0.893 0.000 0.645 140 A CB -0.455 18.022 19.000 -0.873 0.000 0.807 140 A HN 0.406 nan 8.150 nan 0.000 0.453 141 L N -0.293 120.611 121.223 -0.531 0.000 2.201 141 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 141 L C 2.311 178.714 176.870 -0.778 0.000 1.105 141 L CA 1.375 55.876 54.840 -0.564 0.000 0.775 141 L CB -1.023 40.779 42.059 -0.428 0.000 0.913 141 L HN 0.459 nan 8.230 nan 0.000 0.440 142 I N -1.166 119.013 120.570 -0.651 0.000 2.286 142 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 142 I C 2.286 178.107 176.117 -0.492 0.000 1.104 142 I CA 1.075 62.023 61.300 -0.585 0.000 1.397 142 I CB -0.581 36.925 38.000 -0.824 0.000 1.072 142 I HN 0.179 nan 8.210 nan 0.000 0.417 143 T N 0.676 114.911 114.554 -0.532 0.000 2.737 143 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 143 T C 1.932 176.148 174.700 -0.807 0.000 1.038 143 T CA 1.405 63.103 62.100 -0.669 0.000 1.144 143 T CB -0.199 68.212 68.868 -0.761 0.000 0.866 143 T HN 0.235 nan 8.240 nan 0.000 0.434 144 K N 0.189 120.171 120.400 -0.697 0.000 2.077 144 K HA -0.245 4.075 4.320 -0.000 0.000 0.213 144 K C 2.046 178.535 176.600 -0.185 0.000 1.051 144 K CA 1.896 57.907 56.287 -0.459 0.000 0.929 144 K CB -0.205 32.095 32.500 -0.333 0.000 0.715 144 K HN 0.617 nan 8.250 nan 0.000 0.451 145 H N -0.299 118.670 119.070 -0.168 0.000 2.256 145 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 145 H C 2.183 177.493 175.328 -0.030 0.000 1.071 145 H CA 1.498 57.502 56.048 -0.073 0.000 1.280 145 H CB 0.040 29.743 29.762 -0.098 0.000 1.370 145 H HN 0.134 nan 8.280 nan 0.000 0.490 146 K N 0.175 120.606 120.400 0.052 0.000 2.049 146 K HA -0.257 4.063 4.320 -0.000 0.000 0.219 146 K C 1.980 178.729 176.600 0.248 0.000 1.056 146 K CA 2.029 58.373 56.287 0.094 0.000 0.946 146 K CB -0.245 32.272 32.500 0.028 0.000 0.723 146 K HN 0.364 nan 8.250 nan 0.000 0.453 147 W N 1.099 122.326 121.300 -0.122 0.000 2.381 147 W HA -0.063 4.597 4.660 -0.000 0.000 0.301 147 W C 1.999 178.596 176.519 0.129 0.000 1.205 147 W CA 0.575 57.862 57.345 -0.097 0.000 1.285 147 W CB -0.851 28.311 29.460 -0.495 0.000 1.133 147 W HN 0.258 nan 8.180 nan 0.000 0.521 148 E N -0.388 120.049 120.200 0.396 0.000 2.047 148 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 148 E C 1.429 178.166 176.600 0.228 0.000 0.987 148 E CA 0.810 57.428 56.400 0.364 0.000 0.799 148 E CB -0.328 29.565 29.700 0.322 0.000 0.752 148 E HN 0.069 nan 8.360 nan 0.000 0.449 149 Q N -0.712 119.196 119.800 0.181 0.000 2.639 149 Q HA 0.152 4.492 4.340 -0.000 0.000 0.301 149 Q C -0.089 175.977 176.000 0.110 0.000 1.029 149 Q CA 0.081 55.953 55.803 0.115 0.000 0.936 149 Q CB 1.005 29.788 28.738 0.076 0.000 1.354 149 Q HN 0.211 nan 8.270 nan 0.000 0.417 150 A N -2.073 120.825 122.820 0.130 0.000 2.604 150 A HA 0.360 4.680 4.320 -0.000 0.000 0.157 150 A C 1.084 178.723 177.584 0.092 0.000 1.680 150 A CA 0.495 52.592 52.037 0.100 0.000 1.227 150 A CB 0.181 19.245 19.000 0.107 0.000 1.493 150 A HN 0.386 nan 8.150 nan 0.000 0.453 151 G N 0.193 109.070 108.800 0.129 0.000 2.143 151 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 151 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 151 G C 0.726 175.697 174.900 0.118 0.000 0.991 151 G CA 0.953 46.121 45.100 0.114 0.000 0.689 151 G HN 0.396 nan 8.290 nan 0.000 0.522 152 E N 0.315 120.602 120.200 0.145 0.000 2.110 152 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 152 E C 2.773 179.501 176.600 0.215 0.000 0.988 152 E CA 1.561 58.011 56.400 0.083 0.000 0.804 152 E CB -0.490 29.151 29.700 -0.099 0.000 0.745 152 E HN 0.952 nan 8.360 nan 0.000 0.458 153 A N 0.582 123.654 122.820 0.419 0.000 2.125 153 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 153 A C 1.909 179.539 177.584 0.078 0.000 1.156 153 A CA 1.463 53.683 52.037 0.305 0.000 0.671 153 A CB -0.240 18.824 19.000 0.106 0.000 0.794 153 A HN 0.104 nan 8.150 nan 0.000 0.459 154 E N -0.316 119.939 120.200 0.093 0.000 2.086 154 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 154 E C 2.205 178.839 176.600 0.056 0.000 0.975 154 E CA 1.376 57.807 56.400 0.052 0.000 0.813 154 E CB -0.190 29.541 29.700 0.052 0.000 0.768 154 E HN 0.783 nan 8.360 nan 0.000 0.457 155 R N 0.639 121.178 120.500 0.065 0.000 2.153 155 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 155 R C 2.050 178.410 176.300 0.101 0.000 1.072 155 R CA 0.677 56.816 56.100 0.065 0.000 0.990 155 R CB -0.381 29.939 30.300 0.034 0.000 0.889 155 R HN 0.170 nan 8.270 nan 0.000 0.452 156 L N 1.140 122.430 121.223 0.111 0.000 2.201 156 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 156 L C 2.402 179.381 176.870 0.182 0.000 1.105 156 L CA 1.588 56.530 54.840 0.170 0.000 0.775 156 L CB -0.448 41.736 42.059 0.210 0.000 0.913 156 L HN 0.386 nan 8.230 nan 0.000 0.440 157 R N -0.235 120.324 120.500 0.098 0.000 2.090 157 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 157 R C 2.183 178.522 176.300 0.065 0.000 1.110 157 R CA 1.174 57.307 56.100 0.055 0.000 0.973 157 R CB -0.078 30.228 30.300 0.010 0.000 0.869 157 R HN 0.401 nan 8.270 nan 0.000 0.440 158 A N 0.209 123.080 122.820 0.085 0.000 1.930 158 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 158 A C 1.930 179.585 177.584 0.118 0.000 1.175 158 A CA 1.141 53.227 52.037 0.082 0.000 0.627 158 A CB -0.732 18.316 19.000 0.081 0.000 0.815 158 A HN 0.604 nan 8.150 nan 0.000 0.443 159 Y N 0.732 121.057 120.300 0.041 0.000 2.133 159 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 159 Y C 1.901 177.842 175.900 0.069 0.000 1.134 159 Y CA 1.735 59.869 58.100 0.057 0.000 1.133 159 Y CB -0.448 38.039 38.460 0.045 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.502 160 L N 0.008 121.162 121.223 -0.114 0.000 2.017 160 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 160 L C 2.424 179.210 176.870 -0.139 0.000 1.073 160 L CA 1.987 56.701 54.840 -0.210 0.000 0.745 160 L CB -0.648 41.379 42.059 -0.053 0.000 0.894 160 L HN 0.308 nan 8.230 nan 0.000 0.432 161 E N -0.126 120.042 120.200 -0.054 0.000 2.016 161 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 161 E C 2.030 178.613 176.600 -0.028 0.000 0.985 161 E CA 0.974 57.355 56.400 -0.032 0.000 0.802 161 E CB -0.206 29.490 29.700 -0.007 0.000 0.762 161 E HN 0.501 nan 8.360 nan 0.000 0.448 162 G N 0.576 109.373 108.800 -0.006 0.000 2.670 162 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 162 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 162 G C 1.556 176.469 174.900 0.023 0.000 1.359 162 G CA 1.086 46.193 45.100 0.012 0.000 0.897 162 G HN 0.144 nan 8.290 nan 0.000 0.552 163 T N 0.270 114.874 114.554 0.082 0.000 2.624 163 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 163 T C 2.310 177.104 174.700 0.156 0.000 1.041 163 T CA 1.611 63.831 62.100 0.199 0.000 1.159 163 T CB -0.839 68.232 68.868 0.339 0.000 0.863 163 T HN 0.357 nan 8.240 nan 0.000 0.434 164 c N 1.617 120.123 118.600 -0.158 0.000 2.413 164 c HA -0.077 4.493 4.570 -0.000 0.000 0.276 164 c C 2.969 177.075 174.090 0.027 0.000 1.248 164 c CA 1.280 57.515 56.329 -0.157 0.000 1.742 164 c CB -1.347 40.909 42.510 -0.423 0.000 2.017 164 c HN 0.574 nan 8.230 nan 0.000 0.481 165 V N -0.369 119.539 119.914 -0.009 0.000 2.591 165 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 165 V C 2.329 178.411 176.094 -0.020 0.000 1.053 165 V CA 2.402 64.702 62.300 -0.000 0.000 1.068 165 V CB -0.990 30.822 31.823 -0.018 0.000 0.689 165 V HN 0.710 nan 8.190 nan 0.000 0.462 166 E N -0.407 119.772 120.200 -0.034 0.000 2.085 166 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 166 E C 1.852 178.296 176.600 -0.260 0.000 0.994 166 E CA 2.213 58.522 56.400 -0.151 0.000 0.801 166 E CB -0.293 29.304 29.700 -0.171 0.000 0.743 166 E HN 0.812 nan 8.360 nan 0.000 0.453 167 W N 0.218 121.435 121.300 -0.138 0.000 2.494 167 W HA 0.010 4.670 4.660 -0.000 0.000 0.286 167 W C 2.173 178.433 176.519 -0.431 0.000 1.218 167 W CA -0.051 57.107 57.345 -0.311 0.000 1.313 167 W CB -0.310 29.054 29.460 -0.160 0.000 1.105 167 W HN 0.170 nan 8.180 nan 0.000 0.561 168 L N 1.295 122.573 121.223 0.091 0.000 2.079 168 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 168 L C 2.258 179.103 176.870 -0.041 0.000 1.081 168 L CA 1.893 56.800 54.840 0.112 0.000 0.752 168 L CB -0.739 41.392 42.059 0.120 0.000 0.896 168 L HN -0.053 nan 8.230 nan 0.000 0.433 169 R N -0.820 119.617 120.500 -0.105 0.000 2.073 169 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 169 R C 2.433 178.617 176.300 -0.194 0.000 1.134 169 R CA 1.672 57.683 56.100 -0.149 0.000 0.952 169 R CB -0.433 29.779 30.300 -0.147 0.000 0.850 169 R HN 0.379 nan 8.270 nan 0.000 0.433 170 R N 0.150 120.487 120.500 -0.272 0.000 2.094 170 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 170 R C 2.040 178.245 176.300 -0.157 0.000 1.137 170 R CA 1.889 57.820 56.100 -0.282 0.000 0.943 170 R CB -0.349 29.693 30.300 -0.430 0.000 0.850 170 R HN 0.198 nan 8.270 nan 0.000 0.433 171 Y N 0.671 120.977 120.300 0.010 0.000 2.224 171 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 171 Y C 2.142 177.833 175.900 -0.347 0.000 1.146 171 Y CA 0.952 59.034 58.100 -0.030 0.000 1.182 171 Y CB -0.571 37.853 38.460 -0.059 0.000 0.983 171 Y HN 0.084 nan 8.280 nan 0.000 0.524 172 L N 0.113 121.232 121.223 -0.173 0.000 2.027 172 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 172 L C 2.602 179.285 176.870 -0.312 0.000 1.074 172 L CA 1.760 56.408 54.840 -0.320 0.000 0.745 172 L CB -0.538 41.307 42.059 -0.356 0.000 0.898 172 L HN 0.167 nan 8.230 nan 0.000 0.433 173 K N 0.367 120.633 120.400 -0.224 0.000 2.063 173 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 173 K C 1.697 178.190 176.600 -0.178 0.000 1.048 173 K CA 1.877 58.057 56.287 -0.178 0.000 0.928 173 K CB -0.043 32.376 32.500 -0.136 0.000 0.713 173 K HN 0.297 nan 8.250 nan 0.000 0.442 174 N N -0.130 118.472 118.700 -0.163 0.000 2.396 174 N HA -0.047 4.692 4.740 -0.000 0.000 0.180 174 N C 1.355 176.661 175.510 -0.339 0.000 1.028 174 N CA 1.241 54.232 53.050 -0.098 0.000 0.893 174 N CB 0.098 38.675 38.487 0.149 0.000 0.967 174 N HN 0.398 nan 8.380 nan 0.000 0.440 175 G N 0.178 108.488 108.800 -0.817 0.000 3.453 175 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.263 175 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.263 175 G C 1.091 175.585 174.900 -0.678 0.000 1.060 175 G CA -0.125 44.153 45.100 -1.371 0.000 0.793 175 G HN 0.377 nan 8.290 nan 0.000 0.532 176 N N 2.016 120.478 118.700 -0.396 0.000 2.021 176 N HA -0.177 4.563 4.740 -0.000 0.000 0.198 176 N C 2.173 177.592 175.510 -0.152 0.000 1.041 176 N CA 1.902 54.816 53.050 -0.226 0.000 0.862 176 N CB -0.541 37.854 38.487 -0.153 0.000 1.048 176 N HN 0.128 nan 8.380 nan 0.000 0.427 177 A N -0.993 121.751 122.820 -0.127 0.000 2.076 177 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 177 A C 2.113 179.680 177.584 -0.029 0.000 1.160 177 A CA 1.982 53.987 52.037 -0.054 0.000 0.653 177 A CB -0.938 18.047 19.000 -0.024 0.000 0.801 177 A HN 0.532 nan 8.150 nan 0.000 0.455 178 T N -0.786 113.720 114.554 -0.080 0.000 3.045 178 T HA 0.133 4.483 4.350 -0.000 0.000 0.239 178 T C 1.691 176.416 174.700 0.042 0.000 1.008 178 T CA 0.440 62.548 62.100 0.013 0.000 1.143 178 T CB -0.121 68.817 68.868 0.118 0.000 0.894 178 T HN 0.172 nan 8.240 nan 0.000 0.451 179 L N 1.278 122.474 121.223 -0.044 0.000 2.017 179 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 179 L C 1.234 178.167 176.870 0.106 0.000 1.073 179 L CA 1.222 56.090 54.840 0.048 0.000 0.745 179 L CB -1.179 40.840 42.059 -0.066 0.000 0.894 179 L HN 0.275 nan 8.230 nan 0.000 0.432 180 L N 1.791 123.039 121.223 0.041 0.000 2.544 180 L HA 0.018 4.358 4.340 -0.000 0.000 0.240 180 L C 0.718 177.648 176.870 0.101 0.000 1.421 180 L CA 0.386 55.265 54.840 0.065 0.000 1.206 180 L CB -1.475 40.597 42.059 0.022 0.000 1.463 180 L HN 0.400 nan 8.230 nan 0.000 0.437 181 R N -0.476 120.133 120.500 0.182 0.000 2.837 181 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 181 R C -0.737 175.766 176.300 0.338 0.000 0.993 181 R CA -0.615 55.615 56.100 0.217 0.000 0.931 181 R CB 2.086 32.492 30.300 0.176 0.000 1.206 181 R HN 0.060 nan 8.270 nan 0.000 0.474 182 T N 0.403 115.137 114.554 0.301 0.000 3.041 182 T HA 0.400 4.750 4.350 -0.000 0.000 0.321 182 T C -1.779 173.117 174.700 0.326 0.000 1.184 182 T CA -0.809 61.508 62.100 0.361 0.000 1.050 182 T CB 1.526 70.536 68.868 0.238 0.000 1.159 182 T HN 0.643 nan 8.240 nan 0.000 0.469 183 D N 2.959 123.604 120.400 0.409 0.000 2.440 183 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 183 D C 0.193 176.642 176.300 0.249 0.000 1.180 183 D CA -0.182 53.989 54.000 0.286 0.000 0.894 183 D CB 1.585 42.544 40.800 0.264 0.000 1.111 183 D HN 0.713 nan 8.370 nan 0.000 0.544 184 S N 2.574 118.390 115.700 0.194 0.000 2.558 184 S HA 0.225 4.695 4.470 -0.000 0.000 0.291 184 S C -2.109 172.524 174.600 0.054 0.000 1.306 184 S CA -0.961 57.312 58.200 0.121 0.000 1.056 184 S CB 0.401 63.675 63.200 0.123 0.000 0.836 184 S HN 0.211 nan 8.310 nan 0.000 0.504 185 P HA 0.240 nan 4.420 nan 0.000 0.274 185 P C -1.107 176.268 177.300 0.125 0.000 1.237 185 P CA -0.541 62.623 63.100 0.108 0.000 0.793 185 P CB 0.457 32.122 31.700 -0.059 0.000 0.977 186 K N 1.021 121.537 120.400 0.193 0.000 2.414 186 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 186 K C -0.153 176.592 176.600 0.242 0.000 1.037 186 K CA -0.621 55.770 56.287 0.175 0.000 0.980 186 K CB 1.311 33.906 32.500 0.158 0.000 1.280 186 K HN 0.466 nan 8.250 nan 0.000 0.451 187 A N 3.491 126.427 122.820 0.193 0.000 2.295 187 A HA 0.692 5.011 4.320 -0.000 0.000 0.318 187 A C -0.361 177.392 177.584 0.282 0.000 1.134 187 A CA -0.464 51.695 52.037 0.204 0.000 0.827 187 A CB 0.568 19.620 19.000 0.087 0.000 1.136 187 A HN 0.919 nan 8.150 nan 0.000 0.493 188 H N -1.207 117.998 119.070 0.226 0.000 3.094 188 H HA 0.490 5.046 4.556 -0.000 0.000 0.335 188 H C -2.331 173.226 175.328 0.382 0.000 1.254 188 H CA -0.684 55.503 56.048 0.232 0.000 1.240 188 H CB 0.335 30.198 29.762 0.168 0.000 1.936 188 H HN 0.438 nan 8.280 nan 0.000 0.536 189 V N 2.702 122.882 119.914 0.442 0.000 2.435 189 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 189 V C 0.687 177.146 176.094 0.609 0.000 1.030 189 V CA -0.151 62.465 62.300 0.526 0.000 0.881 189 V CB 1.469 33.668 31.823 0.625 0.000 0.983 189 V HN 0.968 nan 8.190 nan 0.000 0.445 190 T N 0.673 115.525 114.554 0.497 0.000 2.925 190 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 190 T C -0.545 174.028 174.700 -0.212 0.000 1.021 190 T CA -0.639 61.631 62.100 0.282 0.000 1.042 190 T CB 1.591 70.694 68.868 0.393 0.000 1.037 190 T HN 0.676 nan 8.240 nan 0.000 0.481 191 H N 1.477 120.183 119.070 -0.607 0.000 2.467 191 H HA 0.312 4.868 4.556 -0.000 0.000 0.326 191 H C -0.815 173.955 175.328 -0.930 0.000 1.094 191 H CA -0.446 55.062 56.048 -0.900 0.000 1.253 191 H CB 0.692 29.819 29.762 -1.059 0.000 1.439 191 H HN 0.703 nan 8.280 nan 0.000 0.479 192 H N 3.132 121.887 119.070 -0.526 0.000 3.177 192 H HA 0.119 4.675 4.556 -0.000 0.000 0.314 192 H C 0.032 175.163 175.328 -0.327 0.000 1.059 192 H CA -0.557 55.319 56.048 -0.287 0.000 1.515 192 H CB 1.214 30.838 29.762 -0.229 0.000 1.672 192 H HN 0.522 nan 8.280 nan 0.000 0.514 193 S N 2.431 118.074 115.700 -0.094 0.000 2.572 193 S HA 0.272 4.742 4.470 -0.000 0.000 0.267 193 S C 0.712 175.262 174.600 -0.083 0.000 1.361 193 S CA 0.003 58.151 58.200 -0.087 0.000 1.009 193 S CB 0.733 63.930 63.200 -0.006 0.000 0.888 193 S HN 0.524 nan 8.310 nan 0.000 0.553 194 R N 0.509 120.958 120.500 -0.084 0.000 2.752 194 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 194 R C -2.879 173.388 176.300 -0.056 0.000 1.026 194 R CA -1.771 54.284 56.100 -0.075 0.000 0.901 194 R CB 0.925 31.163 30.300 -0.103 0.000 1.243 194 R HN 0.399 nan 8.270 nan 0.000 0.463 195 P HA 0.010 nan 4.420 nan 0.000 0.271 195 P C -0.762 176.515 177.300 -0.038 0.000 1.233 195 P CA 0.213 63.292 63.100 -0.035 0.000 0.789 195 P CB 0.392 32.074 31.700 -0.030 0.000 0.951 196 E N -0.683 119.500 120.200 -0.029 0.000 2.637 196 E HA -0.223 4.127 4.350 -0.000 0.000 0.265 196 E C -0.460 176.122 176.600 -0.030 0.000 1.073 196 E CA 0.539 56.923 56.400 -0.027 0.000 0.778 196 E CB -1.685 27.997 29.700 -0.030 0.000 1.362 196 E HN 0.538 nan 8.360 nan 0.000 0.413 197 D N -0.535 119.848 120.400 -0.028 0.000 2.746 197 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 197 D C -0.295 175.977 176.300 -0.046 0.000 1.129 197 D CA 1.378 55.362 54.000 -0.027 0.000 0.691 197 D CB -0.168 40.622 40.800 -0.016 0.000 1.077 197 D HN 0.201 nan 8.370 nan 0.000 0.432 198 K N -0.569 119.790 120.400 -0.069 0.000 2.350 198 K HA 0.774 5.094 4.320 -0.000 0.000 0.241 198 K C 0.158 176.663 176.600 -0.159 0.000 0.994 198 K CA -0.882 55.338 56.287 -0.112 0.000 0.839 198 K CB 2.701 35.132 32.500 -0.115 0.000 1.244 198 K HN 0.031 nan 8.250 nan 0.000 0.443 199 V N -2.190 117.573 119.914 -0.252 0.000 2.888 199 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 199 V C -0.412 175.397 176.094 -0.475 0.000 1.114 199 V CA -0.670 61.392 62.300 -0.397 0.000 0.940 199 V CB 1.846 33.312 31.823 -0.596 0.000 1.021 199 V HN 0.636 nan 8.190 nan 0.000 0.426 200 T N 5.770 120.058 114.554 -0.444 0.000 2.856 200 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 200 T C -0.267 174.141 174.700 -0.487 0.000 0.980 200 T CA -0.104 61.761 62.100 -0.391 0.000 1.091 200 T CB 0.708 69.433 68.868 -0.239 0.000 0.936 200 T HN 0.642 nan 8.240 nan 0.000 0.503 201 L N 3.696 124.598 121.223 -0.534 0.000 2.318 201 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 201 L C 0.110 176.819 176.870 -0.268 0.000 1.008 201 L CA -0.800 53.732 54.840 -0.513 0.000 0.846 201 L CB 1.392 42.948 42.059 -0.837 0.000 1.220 201 L HN 0.395 nan 8.230 nan 0.000 0.423 202 R N 2.254 122.753 120.500 -0.001 0.000 2.229 202 R HA 0.306 4.646 4.340 -0.000 0.000 0.328 202 R C -0.733 175.709 176.300 0.237 0.000 1.009 202 R CA -0.148 55.945 56.100 -0.012 0.000 0.864 202 R CB 1.085 31.195 30.300 -0.316 0.000 1.085 202 R HN 0.613 nan 8.270 nan 0.000 0.453 203 c N 7.511 126.324 118.600 0.354 0.000 2.200 203 c HA 0.468 5.038 4.570 -0.000 0.000 0.328 203 c C -0.810 173.322 174.090 0.070 0.000 1.148 203 c CA -0.859 55.608 56.329 0.229 0.000 1.624 203 c CB -1.209 41.285 42.510 -0.026 0.000 2.167 203 c HN 0.841 nan 8.230 nan 0.000 0.484 204 W N 4.264 125.537 121.300 -0.044 0.000 2.316 204 W HA 0.555 5.215 4.660 -0.000 0.000 0.321 204 W C 0.213 176.756 176.519 0.039 0.000 1.203 204 W CA -0.374 56.951 57.345 -0.032 0.000 1.214 204 W CB 0.915 30.148 29.460 -0.379 0.000 1.169 204 W HN 0.820 nan 8.180 nan 0.000 0.561 205 A N 4.348 127.436 122.820 0.447 0.000 2.357 205 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 205 A C -1.276 176.664 177.584 0.593 0.000 1.121 205 A CA -0.585 51.710 52.037 0.429 0.000 0.742 205 A CB 0.429 19.613 19.000 0.308 0.000 1.181 205 A HN 0.675 nan 8.150 nan 0.000 0.454 206 L N 1.086 122.588 121.223 0.466 0.000 2.279 206 L HA 0.761 5.101 4.340 -0.000 0.000 0.262 206 L C 1.274 178.246 176.870 0.169 0.000 1.019 206 L CA -0.692 54.319 54.840 0.284 0.000 0.823 206 L CB 1.488 43.688 42.059 0.235 0.000 1.358 206 L HN 1.073 nan 8.230 nan 0.000 0.432 207 G N 1.450 110.231 108.800 -0.032 0.000 2.385 207 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.284 207 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.284 207 G C -0.494 174.422 174.900 0.026 0.000 0.899 207 G CA 0.721 45.785 45.100 -0.060 0.000 1.204 207 G HN 0.451 nan 8.290 nan 0.000 0.486 208 F N -1.454 118.564 119.950 0.113 0.000 2.575 208 F HA 0.902 5.429 4.527 -0.000 0.000 0.330 208 F C -0.434 175.548 175.800 0.304 0.000 1.056 208 F CA -3.311 54.724 58.000 0.057 0.000 0.964 208 F CB 1.448 40.309 39.000 -0.232 0.000 1.258 208 F HN 0.161 nan 8.300 nan 0.000 0.484 209 Y N 0.943 121.536 120.300 0.488 0.000 2.474 209 Y HA 0.495 5.045 4.550 -0.000 0.000 0.326 209 Y C -3.018 173.219 175.900 0.561 0.000 1.160 209 Y CA -2.280 56.135 58.100 0.525 0.000 1.056 209 Y CB 2.251 40.913 38.460 0.337 0.000 1.330 209 Y HN 0.436 nan 8.280 nan 0.000 0.447 210 P HA 0.158 nan 4.420 nan 0.000 0.280 210 P C -0.127 177.182 177.300 0.015 0.000 1.278 210 P CA 0.969 63.671 63.100 -0.662 0.000 0.787 210 P CB 0.640 32.049 31.700 -0.484 0.000 1.163 211 A N -0.722 121.959 122.820 -0.232 0.000 1.968 211 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 211 A C 0.230 177.832 177.584 0.031 0.000 1.169 211 A CA 1.172 53.068 52.037 -0.235 0.000 0.638 211 A CB -1.542 16.887 19.000 -0.952 0.000 0.812 211 A HN 0.583 nan 8.150 nan 0.000 0.446 212 D N -0.751 119.613 120.400 -0.059 0.000 2.458 212 D HA 0.473 5.113 4.640 -0.000 0.000 0.243 212 D C -0.332 175.958 176.300 -0.017 0.000 1.146 212 D CA 0.767 54.733 54.000 -0.057 0.000 0.877 212 D CB 0.969 41.708 40.800 -0.103 0.000 1.176 212 D HN 0.383 nan 8.370 nan 0.000 0.461 213 I N 0.436 120.975 120.570 -0.052 0.000 2.897 213 I HA 0.302 4.472 4.170 -0.000 0.000 0.299 213 I C -1.519 174.562 176.117 -0.060 0.000 1.527 213 I CA -0.345 60.903 61.300 -0.087 0.000 0.979 213 I CB 2.194 39.954 38.000 -0.400 0.000 1.360 213 I HN 0.286 nan 8.210 nan 0.000 0.495 214 T N 6.093 120.646 114.554 -0.001 0.000 2.921 214 T HA 0.618 4.967 4.350 -0.000 0.000 0.297 214 T C -1.287 173.479 174.700 0.110 0.000 1.013 214 T CA -0.414 61.705 62.100 0.031 0.000 0.990 214 T CB 1.615 70.471 68.868 -0.020 0.000 1.023 214 T HN 0.210 nan 8.240 nan 0.000 0.447 215 L N 3.415 124.669 121.223 0.052 0.000 2.343 215 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 215 L C -0.017 176.879 176.870 0.044 0.000 0.996 215 L CA -0.291 54.563 54.840 0.024 0.000 0.831 215 L CB 1.580 43.627 42.059 -0.020 0.000 1.232 215 L HN 0.738 nan 8.230 nan 0.000 0.413 216 T N 0.976 115.573 114.554 0.071 0.000 2.864 216 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 216 T C -0.724 174.055 174.700 0.132 0.000 1.011 216 T CA -0.505 61.667 62.100 0.119 0.000 0.975 216 T CB 0.423 69.376 68.868 0.142 0.000 0.962 216 T HN 0.275 nan 8.240 nan 0.000 0.448 217 W N 2.675 124.091 121.300 0.193 0.000 2.266 217 W HA 0.393 5.053 4.660 -0.000 0.000 0.317 217 W C 0.765 177.423 176.519 0.232 0.000 1.310 217 W CA -0.337 57.144 57.345 0.226 0.000 1.207 217 W CB 0.659 30.232 29.460 0.187 0.000 1.199 217 W HN 0.495 nan 8.180 nan 0.000 0.544 218 Q N 2.445 122.572 119.800 0.545 0.000 2.416 218 Q HA 0.600 4.940 4.340 -0.000 0.000 0.279 218 Q C -1.258 174.912 176.000 0.283 0.000 1.101 218 Q CA -1.232 54.782 55.803 0.351 0.000 0.830 218 Q CB 2.640 31.544 28.738 0.277 0.000 1.402 218 Q HN 0.325 nan 8.270 nan 0.000 0.445 219 L N 2.697 123.992 121.223 0.121 0.000 2.529 219 L HA 0.354 4.694 4.340 -0.000 0.000 0.260 219 L C -1.200 175.664 176.870 -0.010 0.000 0.997 219 L CA 0.204 55.003 54.840 -0.068 0.000 0.885 219 L CB 0.299 42.272 42.059 -0.143 0.000 1.185 219 L HN 0.922 nan 8.230 nan 0.000 0.442 220 N N 3.521 122.233 118.700 0.020 0.000 2.754 220 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 220 N C 0.931 176.467 175.510 0.044 0.000 1.093 220 N CA 0.831 53.907 53.050 0.044 0.000 0.699 220 N CB -0.762 37.752 38.487 0.044 0.000 1.016 220 N HN 1.084 nan 8.380 nan 0.000 0.552 221 G N -0.570 108.265 108.800 0.058 0.000 2.176 221 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 221 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 221 G C -0.197 174.715 174.900 0.020 0.000 0.979 221 G CA 0.499 45.621 45.100 0.037 0.000 0.641 221 G HN 0.573 nan 8.290 nan 0.000 0.530 222 E N 0.882 121.104 120.200 0.036 0.000 2.216 222 E HA 0.420 4.770 4.350 -0.000 0.000 0.279 222 E C -0.302 176.333 176.600 0.059 0.000 0.997 222 E CA -0.553 55.868 56.400 0.035 0.000 0.817 222 E CB 0.578 30.301 29.700 0.038 0.000 1.096 222 E HN 0.443 nan 8.360 nan 0.000 0.393 223 E N 3.875 124.100 120.200 0.043 0.000 2.052 223 E HA 0.083 4.433 4.350 -0.000 0.000 0.283 223 E C -0.484 176.172 176.600 0.094 0.000 1.071 223 E CA -0.464 55.976 56.400 0.066 0.000 0.851 223 E CB 0.606 30.317 29.700 0.019 0.000 1.066 223 E HN 0.286 nan 8.360 nan 0.000 0.396 224 L N 5.241 126.556 121.223 0.153 0.000 2.544 224 L HA 0.022 4.362 4.340 -0.000 0.000 0.240 224 L C 1.080 178.025 176.870 0.126 0.000 1.421 224 L CA 0.673 55.602 54.840 0.150 0.000 1.206 224 L CB -1.137 41.049 42.059 0.212 0.000 1.463 224 L HN 0.646 nan 8.230 nan 0.000 0.437 225 I N -0.734 119.886 120.570 0.083 0.000 2.163 225 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 225 I C 2.282 178.431 176.117 0.052 0.000 1.085 225 I CA 1.341 62.677 61.300 0.060 0.000 1.347 225 I CB -0.199 37.819 38.000 0.030 0.000 1.044 225 I HN 0.529 nan 8.210 nan 0.000 0.408 226 Q N 0.450 120.276 119.800 0.044 0.000 2.137 226 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 226 Q C 1.746 177.767 176.000 0.035 0.000 0.960 226 Q CA 1.137 56.959 55.803 0.032 0.000 0.847 226 Q CB 0.224 28.976 28.738 0.023 0.000 0.915 226 Q HN 0.412 nan 8.270 nan 0.000 0.448 227 D N 0.317 120.744 120.400 0.046 0.000 2.269 227 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 227 D C 0.760 177.080 176.300 0.033 0.000 0.963 227 D CA 0.542 54.562 54.000 0.034 0.000 0.864 227 D CB 0.069 40.894 40.800 0.041 0.000 0.936 227 D HN 0.414 nan 8.370 nan 0.000 0.505 228 M N 0.531 120.175 119.600 0.073 0.000 2.342 228 M HA 0.363 4.843 4.480 -0.000 0.000 0.332 228 M C -0.511 175.842 176.300 0.088 0.000 1.166 228 M CA -0.484 54.875 55.300 0.100 0.000 1.086 228 M CB 1.684 34.414 32.600 0.217 0.000 1.541 228 M HN -0.263 nan 8.290 nan 0.000 0.462 229 E N 3.194 123.458 120.200 0.107 0.000 2.256 229 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 229 E C -1.741 174.917 176.600 0.096 0.000 0.877 229 E CA -1.084 55.365 56.400 0.082 0.000 0.757 229 E CB 1.821 31.568 29.700 0.079 0.000 1.183 229 E HN 0.779 nan 8.360 nan 0.000 0.418 230 L N 0.753 121.939 121.223 -0.062 0.000 2.350 230 L HA 0.785 5.125 4.340 -0.000 0.000 0.260 230 L C -0.436 176.156 176.870 -0.462 0.000 1.015 230 L CA -1.214 53.456 54.840 -0.284 0.000 0.821 230 L CB 1.096 43.074 42.059 -0.136 0.000 1.370 230 L HN 0.495 nan 8.230 nan 0.000 0.416 231 V N -2.299 117.132 119.914 -0.806 0.000 3.109 231 V HA 0.580 4.700 4.120 -0.000 0.000 0.317 231 V C 0.262 176.154 176.094 -0.337 0.000 1.074 231 V CA -0.669 61.272 62.300 -0.599 0.000 1.033 231 V CB 1.245 32.579 31.823 -0.815 0.000 1.111 231 V HN 1.048 nan 8.190 nan 0.000 0.458 232 E N 0.567 120.643 120.200 -0.206 0.000 2.373 232 E HA 0.150 4.499 4.350 -0.000 0.000 0.267 232 E C -0.369 176.191 176.600 -0.066 0.000 1.032 232 E CA -0.408 55.927 56.400 -0.108 0.000 0.889 232 E CB 0.835 30.497 29.700 -0.064 0.000 0.984 232 E HN 0.848 nan 8.360 nan 0.000 0.425 233 T N 5.216 119.765 114.554 -0.009 0.000 2.765 233 T HA 0.067 4.417 4.350 -0.000 0.000 0.284 233 T C -0.295 174.479 174.700 0.123 0.000 0.946 233 T CA 0.070 62.220 62.100 0.084 0.000 1.185 233 T CB -0.184 68.737 68.868 0.088 0.000 0.887 233 T HN 0.344 nan 8.240 nan 0.000 0.532 234 R N 3.886 124.488 120.500 0.169 0.000 2.664 234 R HA 0.670 5.010 4.340 -0.000 0.000 0.286 234 R C -3.021 173.445 176.300 0.277 0.000 0.967 234 R CA -2.567 53.653 56.100 0.200 0.000 0.933 234 R CB -0.028 30.337 30.300 0.110 0.000 1.146 234 R HN 0.209 nan 8.270 nan 0.000 0.468 235 P HA 0.062 nan 4.420 nan 0.000 0.272 235 P C -0.397 176.826 177.300 -0.127 0.000 1.223 235 P CA -0.290 62.752 63.100 -0.097 0.000 0.784 235 P CB 1.231 32.887 31.700 -0.073 0.000 0.923 236 A N 1.871 124.541 122.820 -0.249 0.000 2.195 236 A HA 0.415 4.735 4.320 -0.000 0.000 0.210 236 A C 1.522 179.031 177.584 -0.124 0.000 1.165 236 A CA 0.889 52.841 52.037 -0.141 0.000 0.806 236 A CB -1.039 17.869 19.000 -0.154 0.000 0.847 236 A HN 0.697 nan 8.150 nan 0.000 0.482 237 G N 0.309 109.007 108.800 -0.169 0.000 2.159 237 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 237 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 237 G C 0.038 174.862 174.900 -0.126 0.000 0.986 237 G CA 0.739 45.766 45.100 -0.122 0.000 0.651 237 G HN 0.910 nan 8.290 nan 0.000 0.523 238 D N -1.543 118.758 120.400 -0.164 0.000 2.620 238 D HA 0.466 5.106 4.640 -0.000 0.000 0.260 238 D C 1.532 177.729 176.300 -0.172 0.000 1.367 238 D CA 0.651 54.568 54.000 -0.138 0.000 0.805 238 D CB -0.223 40.512 40.800 -0.108 0.000 1.096 238 D HN 1.475 nan 8.370 nan 0.000 0.488 239 G N 0.139 108.795 108.800 -0.240 0.000 2.254 239 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 239 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 239 G C 0.528 175.217 174.900 -0.352 0.000 1.003 239 G CA 0.321 45.267 45.100 -0.256 0.000 0.622 239 G HN 0.868 nan 8.290 nan 0.000 0.507 240 T N -1.025 113.299 114.554 -0.383 0.000 2.936 240 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 240 T C -0.252 174.007 174.700 -0.735 0.000 1.003 240 T CA -0.725 61.168 62.100 -0.346 0.000 1.005 240 T CB 2.171 70.938 68.868 -0.167 0.000 1.097 240 T HN 0.419 nan 8.240 nan 0.000 0.532 241 F N 0.265 120.013 119.950 -0.338 0.000 2.579 241 F HA 0.595 5.122 4.527 -0.000 0.000 0.324 241 F C 0.363 175.541 175.800 -1.037 0.000 1.058 241 F CA -0.945 56.743 58.000 -0.520 0.000 0.944 241 F CB 2.249 41.047 39.000 -0.336 0.000 1.245 241 F HN 0.744 nan 8.300 nan 0.000 0.477 242 Q N 0.945 120.568 119.800 -0.296 0.000 2.528 242 Q HA 0.781 5.121 4.340 -0.000 0.000 0.289 242 Q C -1.593 174.587 176.000 0.299 0.000 1.091 242 Q CA -1.321 54.456 55.803 -0.043 0.000 0.797 242 Q CB 3.713 32.528 28.738 0.129 0.000 1.466 242 Q HN 0.643 nan 8.270 nan 0.000 0.436 243 K N 0.324 120.993 120.400 0.448 0.000 2.736 243 K HA 0.401 4.721 4.320 -0.000 0.000 0.290 243 K C -2.129 174.632 176.600 0.269 0.000 1.033 243 K CA -0.586 55.860 56.287 0.265 0.000 0.852 243 K CB 1.852 34.521 32.500 0.281 0.000 1.494 243 K HN 0.877 nan 8.250 nan 0.000 0.378 244 W N 0.670 121.953 121.300 -0.027 0.000 3.296 244 W HA 0.775 5.435 4.660 -0.000 0.000 0.314 244 W C -2.100 174.332 176.519 -0.144 0.000 1.238 244 W CA -0.940 56.278 57.345 -0.212 0.000 1.193 244 W CB 1.279 30.291 29.460 -0.747 0.000 1.383 244 W HN 0.705 nan 8.180 nan 0.000 0.545 245 A N 2.536 125.596 122.820 0.400 0.000 2.374 245 A HA 0.742 5.062 4.320 -0.000 0.000 0.305 245 A C -0.566 177.418 177.584 0.666 0.000 1.053 245 A CA -0.400 51.904 52.037 0.445 0.000 0.726 245 A CB 1.597 20.765 19.000 0.279 0.000 1.229 245 A HN 0.901 nan 8.150 nan 0.000 0.431 246 S N 0.585 116.586 115.700 0.502 0.000 2.638 246 S HA 0.871 5.341 4.470 -0.000 0.000 0.302 246 S C -0.902 173.628 174.600 -0.117 0.000 1.096 246 S CA -0.663 57.615 58.200 0.130 0.000 0.953 246 S CB 1.702 64.861 63.200 -0.069 0.000 1.107 246 S HN 2.035 nan 8.310 nan 0.000 0.503 247 V N 1.236 120.847 119.914 -0.504 0.000 2.817 247 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 247 V C -1.332 174.455 176.094 -0.511 0.000 1.151 247 V CA -0.641 61.386 62.300 -0.455 0.000 0.929 247 V CB 1.949 33.437 31.823 -0.557 0.000 1.030 247 V HN 0.991 nan 8.190 nan 0.000 0.427 248 V N 7.084 126.792 119.914 -0.344 0.000 2.488 248 V HA 0.524 4.644 4.120 -0.000 0.000 0.277 248 V C 0.244 176.085 176.094 -0.422 0.000 1.046 248 V CA 0.389 62.482 62.300 -0.346 0.000 0.986 248 V CB 1.270 32.962 31.823 -0.218 0.000 0.989 248 V HN 1.006 nan 8.190 nan 0.000 0.475 249 V N 4.024 123.628 119.914 -0.516 0.000 3.001 249 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 249 V C -2.709 173.199 176.094 -0.311 0.000 1.099 249 V CA -2.685 59.257 62.300 -0.598 0.000 0.989 249 V CB 2.357 33.516 31.823 -1.106 0.000 1.040 249 V HN 0.669 nan 8.190 nan 0.000 0.434 250 P HA 0.199 nan 4.420 nan 0.000 0.276 250 P C -0.419 176.855 177.300 -0.044 0.000 1.230 250 P CA -0.241 62.814 63.100 -0.075 0.000 0.776 250 P CB 1.145 32.835 31.700 -0.017 0.000 0.888 251 L N 3.616 124.819 121.223 -0.033 0.000 2.559 251 L HA 0.255 4.595 4.340 -0.000 0.000 0.274 251 L C 1.374 178.276 176.870 0.053 0.000 1.205 251 L CA 2.147 56.997 54.840 0.016 0.000 0.907 251 L CB -0.995 41.074 42.059 0.017 0.000 1.153 251 L HN 0.868 nan 8.230 nan 0.000 0.490 252 G N 3.917 112.779 108.800 0.104 0.000 2.307 252 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.210 252 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.210 252 G C 0.720 175.726 174.900 0.176 0.000 1.005 252 G CA 0.172 45.346 45.100 0.123 0.000 0.634 252 G HN 0.565 nan 8.290 nan 0.000 0.496 253 K N 0.645 121.157 120.400 0.186 0.000 2.726 253 K HA 0.390 4.710 4.320 -0.000 0.000 0.209 253 K C 0.988 177.875 176.600 0.479 0.000 1.082 253 K CA -0.076 56.386 56.287 0.291 0.000 1.081 253 K CB 0.675 33.237 32.500 0.103 0.000 0.830 253 K HN 0.298 nan 8.250 nan 0.000 0.470 254 E N 1.084 121.519 120.200 0.391 0.000 2.268 254 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 254 E C 1.628 178.547 176.600 0.531 0.000 0.995 254 E CA 0.980 57.623 56.400 0.405 0.000 0.836 254 E CB 0.059 30.002 29.700 0.404 0.000 0.763 254 E HN 0.403 nan 8.360 nan 0.000 0.491 255 Q N -0.665 119.421 119.800 0.476 0.000 2.378 255 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 255 Q C 0.979 177.121 176.000 0.236 0.000 0.954 255 Q CA 0.842 56.839 55.803 0.323 0.000 0.901 255 Q CB -0.182 28.670 28.738 0.191 0.000 0.981 255 Q HN 0.365 nan 8.270 nan 0.000 0.483 256 Y N -0.093 120.337 120.300 0.216 0.000 2.519 256 Y HA 0.066 4.616 4.550 -0.000 0.000 0.287 256 Y C 0.045 175.906 175.900 -0.065 0.000 1.128 256 Y CA 0.072 58.186 58.100 0.023 0.000 1.282 256 Y CB 0.327 38.721 38.460 -0.109 0.000 1.027 256 Y HN 0.046 nan 8.280 nan 0.000 0.551 257 Y N 0.193 120.692 120.300 0.331 0.000 2.320 257 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 257 Y C 0.493 176.686 175.900 0.489 0.000 1.055 257 Y CA -1.314 57.009 58.100 0.370 0.000 1.143 257 Y CB 1.096 39.704 38.460 0.247 0.000 1.193 257 Y HN -0.198 nan 8.280 nan 0.000 0.477 258 T N -0.419 114.482 114.554 0.580 0.000 2.886 258 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 258 T C -1.087 173.651 174.700 0.064 0.000 1.012 258 T CA -0.855 61.419 62.100 0.290 0.000 0.982 258 T CB 1.134 70.027 68.868 0.042 0.000 1.018 258 T HN 0.778 nan 8.240 nan 0.000 0.451 259 c N 4.906 123.182 118.600 -0.539 0.000 2.281 259 c HA 0.520 5.090 4.570 -0.000 0.000 0.325 259 c C -0.033 173.747 174.090 -0.517 0.000 1.282 259 c CA -0.496 55.314 56.329 -0.865 0.000 1.640 259 c CB -1.022 40.324 42.510 -1.942 0.000 2.288 259 c HN 1.001 nan 8.230 nan 0.000 0.507 260 H N 4.973 123.884 119.070 -0.265 0.000 2.594 260 H HA 0.321 4.877 4.556 -0.000 0.000 0.304 260 H C -0.369 174.800 175.328 -0.267 0.000 1.068 260 H CA -0.348 55.549 56.048 -0.251 0.000 1.308 260 H CB 1.241 30.907 29.762 -0.160 0.000 1.409 260 H HN 0.479 nan 8.280 nan 0.000 0.460 261 V N 5.659 125.426 119.914 -0.245 0.000 2.385 261 V HA 0.057 4.177 4.120 -0.000 0.000 0.269 261 V C -0.517 175.431 176.094 -0.243 0.000 1.043 261 V CA -0.459 61.742 62.300 -0.165 0.000 0.906 261 V CB -0.159 31.581 31.823 -0.137 0.000 0.995 261 V HN 0.588 nan 8.190 nan 0.000 0.467 262 Y N 4.480 124.759 120.300 -0.035 0.000 2.342 262 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 262 Y C 0.122 176.018 175.900 -0.005 0.000 0.965 262 Y CA -0.380 57.709 58.100 -0.018 0.000 1.159 262 Y CB 1.106 39.546 38.460 -0.033 0.000 1.157 262 Y HN 0.757 nan 8.280 nan 0.000 0.486 263 H N 0.762 119.836 119.070 0.007 0.000 2.961 263 H HA 0.184 4.740 4.556 -0.000 0.000 0.371 263 H C 0.638 175.963 175.328 -0.004 0.000 1.190 263 H CA -0.762 55.259 56.048 -0.045 0.000 1.138 263 H CB 1.823 31.523 29.762 -0.103 0.000 1.816 263 H HN 0.668 nan 8.280 nan 0.000 0.551 264 Q N 2.235 121.576 119.800 -0.766 0.000 2.234 264 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 264 Q C 0.457 176.360 176.000 -0.161 0.000 0.980 264 Q CA 1.592 57.150 55.803 -0.409 0.000 0.869 264 Q CB -0.186 28.290 28.738 -0.438 0.000 0.912 264 Q HN 0.793 nan 8.270 nan 0.000 0.436 265 G N 0.940 109.759 108.800 0.033 0.000 3.678 265 G HA2 0.381 4.341 3.960 -0.000 0.000 0.287 265 G HA3 0.381 4.341 3.960 -0.000 0.000 0.287 265 G C -0.387 174.634 174.900 0.202 0.000 1.280 265 G CA -0.336 44.918 45.100 0.257 0.000 1.118 265 G HN 0.231 nan 8.290 nan 0.000 0.563 266 L N 0.211 121.501 121.223 0.111 0.000 2.440 266 L HA 0.224 4.564 4.340 -0.000 0.000 0.261 266 L C -1.921 174.968 176.870 0.030 0.000 1.382 266 L CA -1.365 53.514 54.840 0.066 0.000 0.871 266 L CB 2.544 44.637 42.059 0.057 0.000 1.052 266 L HN -0.049 nan 8.230 nan 0.000 0.509 267 P HA -0.162 nan 4.420 nan 0.000 0.219 267 P C 0.142 177.450 177.300 0.012 0.000 1.144 267 P CA 1.256 64.367 63.100 0.019 0.000 0.806 267 P CB 0.296 32.007 31.700 0.018 0.000 0.771 268 E N -0.579 119.621 120.200 -0.000 0.000 2.241 268 E HA 0.289 4.639 4.350 -0.000 0.000 0.263 268 E C -2.693 173.872 176.600 -0.058 0.000 0.882 268 E CA -3.088 53.301 56.400 -0.019 0.000 0.769 268 E CB 1.105 30.796 29.700 -0.015 0.000 1.185 268 E HN -0.090 nan 8.360 nan 0.000 0.415 269 P HA 0.053 nan 4.420 nan 0.000 0.267 269 P C -0.150 177.015 177.300 -0.225 0.000 1.209 269 P CA -0.024 62.911 63.100 -0.275 0.000 0.763 269 P CB 0.550 31.861 31.700 -0.648 0.000 0.816 270 L N 2.534 123.638 121.223 -0.198 0.000 2.483 270 L HA 0.108 4.448 4.340 -0.000 0.000 0.275 270 L C 1.397 178.121 176.870 -0.244 0.000 1.220 270 L CA 0.771 55.513 54.840 -0.163 0.000 0.833 270 L CB 0.129 42.117 42.059 -0.118 0.000 1.102 270 L HN 0.455 nan 8.230 nan 0.000 0.490 271 T N 3.214 117.621 114.554 -0.245 0.000 3.658 271 T HA 0.282 4.632 4.350 -0.000 0.000 0.245 271 T C -0.014 174.508 174.700 -0.297 0.000 1.292 271 T CA -0.733 61.119 62.100 -0.414 0.000 1.598 271 T CB -0.350 68.269 68.868 -0.415 0.000 0.861 271 T HN 0.135 nan 8.240 nan 0.000 0.663 272 L N 2.163 123.245 121.223 -0.236 0.000 2.456 272 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 272 L C 0.834 177.665 176.870 -0.065 0.000 1.258 272 L CA 0.492 55.263 54.840 -0.115 0.000 0.823 272 L CB -0.185 41.830 42.059 -0.074 0.000 1.100 272 L HN 0.635 nan 8.230 nan 0.000 0.531 273 R N -0.449 120.109 120.500 0.097 0.000 2.725 273 R HA 0.105 4.445 4.340 -0.000 0.000 0.254 273 R C -1.484 175.014 176.300 0.331 0.000 1.076 273 R CA -0.723 55.534 56.100 0.261 0.000 0.940 273 R CB 0.721 31.124 30.300 0.170 0.000 1.260 273 R HN 0.506 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.466 121.300 0.277 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.476 57.345 0.218 0.000 1.226 274 W CB 0.000 29.608 29.460 0.247 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535