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 3hkr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIVTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.111 177.300 -0.316 0.000 1.155 1 P CA 0.000 62.697 63.100 -0.671 0.000 0.800 1 P CB 0.000 31.301 31.700 -0.665 0.000 0.726 2 P HA 0.322 nan 4.420 nan 0.000 0.274 2 P C -1.211 175.894 177.300 -0.326 0.000 1.237 2 P CA 0.014 62.937 63.100 -0.296 0.000 0.793 2 P CB 0.471 32.088 31.700 -0.138 0.000 0.977 3 Y N -0.734 119.530 120.300 -0.059 0.000 2.360 3 Y HA 0.440 4.993 4.550 0.005 0.000 0.337 3 Y C 0.723 176.523 175.900 -0.166 0.000 1.039 3 Y CA -0.339 57.641 58.100 -0.200 0.000 1.109 3 Y CB 1.611 40.063 38.460 -0.013 0.000 1.201 3 Y HN 0.180 nan 8.280 nan 0.000 0.458 4 T N 2.986 117.402 114.554 -0.230 0.000 2.848 4 T HA 0.497 4.851 4.350 0.006 0.000 0.285 4 T C -0.940 173.676 174.700 -0.139 0.000 0.995 4 T CA -0.680 61.364 62.100 -0.093 0.000 0.970 4 T CB 1.300 70.113 68.868 -0.092 0.000 0.976 4 T HN 0.269 nan 8.240 nan 0.000 0.441 5 V N 3.903 123.896 119.914 0.132 0.000 2.370 5 V HA 0.405 4.529 4.120 0.006 0.000 0.279 5 V C -0.147 176.027 176.094 0.134 0.000 1.029 5 V CA -0.660 61.750 62.300 0.183 0.000 0.870 5 V CB 1.462 33.430 31.823 0.243 0.000 0.984 5 V HN 0.735 nan 8.190 nan 0.000 0.451 6 V N 6.446 126.411 119.914 0.086 0.000 2.347 6 V HA 0.584 4.707 4.120 0.006 0.000 0.280 6 V C -0.718 175.415 176.094 0.066 0.000 1.021 6 V CA -0.494 61.842 62.300 0.061 0.000 0.847 6 V CB 0.864 32.708 31.823 0.034 0.000 0.990 6 V HN 0.766 nan 8.190 nan 0.000 0.444 7 Y N 4.185 124.368 120.300 -0.195 0.000 2.713 7 Y HA 0.614 5.167 4.550 0.005 0.000 0.335 7 Y C -0.679 174.999 175.900 -0.369 0.000 1.222 7 Y CA -2.065 55.806 58.100 -0.382 0.000 1.061 7 Y CB 1.441 39.803 38.460 -0.162 0.000 1.314 7 Y HN 0.498 nan 8.280 nan 0.000 0.453 8 F N 3.843 123.414 119.950 -0.632 0.000 2.490 8 F HA 0.301 4.831 4.527 0.005 0.000 0.336 8 F C -1.695 173.933 175.800 -0.287 0.000 1.178 8 F CA -1.946 55.750 58.000 -0.507 0.000 1.301 8 F CB -0.204 38.385 39.000 -0.686 0.000 1.175 8 F HN 0.176 nan 8.300 nan 0.000 0.593 9 P HA 0.153 nan 4.420 nan 0.000 0.237 9 P C -0.879 176.436 177.300 0.025 0.000 1.788 9 P CA 0.250 63.377 63.100 0.045 0.000 1.061 9 P CB -0.092 31.630 31.700 0.036 0.000 1.967 10 V N -0.353 119.594 119.914 0.056 0.000 3.188 10 V HA 0.468 4.592 4.120 0.006 0.000 0.305 10 V C 1.163 177.378 176.094 0.201 0.000 1.232 10 V CA -1.162 61.178 62.300 0.067 0.000 1.043 10 V CB 2.423 34.255 31.823 0.016 0.000 1.068 10 V HN 0.006 nan 8.190 nan 0.000 0.439 11 R N 1.467 122.048 120.500 0.136 0.000 2.060 11 R HA 0.341 4.684 4.340 0.006 0.000 0.225 11 R C 1.619 178.079 176.300 0.266 0.000 1.155 11 R CA 1.392 57.585 56.100 0.156 0.000 0.930 11 R CB -0.861 29.445 30.300 0.010 0.000 0.829 11 R HN 1.560 nan 8.270 nan 0.000 0.433 12 G N 0.980 109.917 108.800 0.229 0.000 2.614 12 G HA2 -0.402 3.561 3.960 0.006 0.000 0.303 12 G HA3 -0.402 3.561 3.960 0.006 0.000 0.303 12 G C 0.417 175.424 174.900 0.179 0.000 1.270 12 G CA 0.769 46.041 45.100 0.286 0.000 0.988 12 G HN 0.422 nan 8.290 nan 0.000 0.551 13 R N -0.708 119.880 120.500 0.146 0.000 2.323 13 R HA 0.204 4.547 4.340 0.006 0.000 0.198 13 R C 1.835 177.967 176.300 -0.280 0.000 0.988 13 R CA 0.791 56.852 56.100 -0.065 0.000 1.041 13 R CB -0.348 29.933 30.300 -0.032 0.000 0.926 13 R HN 0.397 nan 8.270 nan 0.000 0.476 14 C N -0.814 118.265 119.300 -0.367 0.000 2.926 14 C HA 0.292 4.756 4.460 0.006 0.000 0.272 14 C C 2.444 177.365 174.990 -0.116 0.000 1.249 14 C CA -0.207 58.606 59.018 -0.342 0.000 1.691 14 C CB 0.032 27.504 27.740 -0.447 0.000 1.983 14 C HN 0.538 nan 8.230 nan 0.000 0.615 15 A N 1.282 124.109 122.820 0.011 0.000 1.883 15 A HA -0.004 4.319 4.320 0.006 0.000 0.217 15 A C 2.346 179.968 177.584 0.064 0.000 1.186 15 A CA 2.175 54.296 52.037 0.140 0.000 0.624 15 A CB -0.773 18.348 19.000 0.201 0.000 0.822 15 A HN 0.544 nan 8.150 nan 0.000 0.444 16 A N 0.191 123.004 122.820 -0.012 0.000 1.873 16 A HA 0.042 4.366 4.320 0.006 0.000 0.215 16 A C 2.138 179.605 177.584 -0.194 0.000 1.186 16 A CA 1.664 53.680 52.037 -0.034 0.000 0.616 16 A CB -0.804 18.196 19.000 0.000 0.000 0.823 16 A HN 1.052 nan 8.150 nan 0.000 0.442 17 L N -1.626 119.426 121.223 -0.285 0.000 2.141 17 L HA -0.001 4.342 4.340 0.006 0.000 0.209 17 L C 2.149 178.636 176.870 -0.639 0.000 1.094 17 L CA 1.972 56.529 54.840 -0.472 0.000 0.763 17 L CB -0.728 41.015 42.059 -0.527 0.000 0.908 17 L HN 0.178 nan 8.230 nan 0.000 0.437 18 R N -0.215 119.961 120.500 -0.539 0.000 2.073 18 R HA -0.005 4.338 4.340 0.006 0.000 0.234 18 R C 2.329 178.107 176.300 -0.870 0.000 1.134 18 R CA 2.028 57.685 56.100 -0.737 0.000 0.952 18 R CB -0.513 29.680 30.300 -0.179 0.000 0.850 18 R HN 0.409 nan 8.270 nan 0.000 0.433 19 M N 0.502 119.785 119.600 -0.529 0.000 2.108 19 M HA -0.198 4.285 4.480 0.006 0.000 0.261 19 M C 2.414 178.279 176.300 -0.725 0.000 1.066 19 M CA 1.544 56.569 55.300 -0.459 0.000 1.107 19 M CB -0.417 32.149 32.600 -0.056 0.000 1.356 19 M HN 0.253 nan 8.290 nan 0.000 0.406 20 L N 0.729 121.335 121.223 -1.027 0.000 1.989 20 L HA -0.246 4.097 4.340 0.006 0.000 0.211 20 L C 2.291 178.637 176.870 -0.874 0.000 1.071 20 L CA 1.520 55.468 54.840 -1.486 0.000 0.749 20 L CB -0.254 41.149 42.059 -1.092 0.000 0.890 20 L HN 0.255 nan 8.230 nan 0.000 0.431 21 L N -0.236 120.505 121.223 -0.804 0.000 2.042 21 L HA -0.219 4.125 4.340 0.006 0.000 0.210 21 L C 2.831 179.492 176.870 -0.347 0.000 1.076 21 L CA 1.265 55.720 54.840 -0.642 0.000 0.749 21 L CB -0.826 40.608 42.059 -1.041 0.000 0.893 21 L HN 0.392 nan 8.230 nan 0.000 0.432 22 A N -0.292 122.272 122.820 -0.427 0.000 1.873 22 A HA -0.271 4.053 4.320 0.006 0.000 0.215 22 A C 1.994 179.521 177.584 -0.094 0.000 1.186 22 A CA 2.039 53.991 52.037 -0.142 0.000 0.616 22 A CB -0.626 18.123 19.000 -0.420 0.000 0.823 22 A HN 0.413 nan 8.150 nan 0.000 0.442 23 D N -0.983 119.312 120.400 -0.174 0.000 2.178 23 D HA -0.103 4.540 4.640 0.006 0.000 0.202 23 D C 1.721 178.011 176.300 -0.016 0.000 0.974 23 D CA 0.935 54.915 54.000 -0.033 0.000 0.841 23 D CB -0.007 40.847 40.800 0.090 0.000 0.953 23 D HN 0.296 nan 8.370 nan 0.000 0.478 24 Q N -0.569 119.177 119.800 -0.090 0.000 2.365 24 Q HA 0.203 4.547 4.340 0.006 0.000 0.203 24 Q C 1.210 177.211 176.000 0.001 0.000 0.929 24 Q CA 0.634 56.410 55.803 -0.045 0.000 0.948 24 Q CB 0.508 29.186 28.738 -0.100 0.000 1.043 24 Q HN 0.383 nan 8.270 nan 0.000 0.505 25 G N 1.434 110.248 108.800 0.022 0.000 2.198 25 G HA2 -0.237 3.727 3.960 0.006 0.000 0.260 25 G HA3 -0.237 3.727 3.960 0.006 0.000 0.260 25 G C 0.044 175.003 174.900 0.098 0.000 1.025 25 G CA 0.111 45.248 45.100 0.061 0.000 0.769 25 G HN 0.207 nan 8.290 nan 0.000 0.507 26 Q N 0.321 120.198 119.800 0.128 0.000 2.259 26 Q HA 0.581 4.924 4.340 0.006 0.000 0.246 26 Q C 0.629 176.840 176.000 0.351 0.000 0.920 26 Q CA 0.314 56.252 55.803 0.226 0.000 0.895 26 Q CB 1.702 30.569 28.738 0.216 0.000 1.220 26 Q HN 0.741 nan 8.270 nan 0.000 0.439 27 S N 0.733 116.632 115.700 0.333 0.000 2.608 27 S HA 0.802 5.276 4.470 0.006 0.000 0.291 27 S C -0.788 174.107 174.600 0.493 0.000 1.146 27 S CA -0.773 57.608 58.200 0.300 0.000 1.043 27 S CB 1.022 64.281 63.200 0.098 0.000 1.037 27 S HN 0.663 nan 8.310 nan 0.000 0.520 28 W N 0.479 121.838 121.300 0.097 0.000 3.137 28 W HA 0.765 5.428 4.660 0.005 0.000 0.324 28 W C -1.460 175.094 176.519 0.059 0.000 1.253 28 W CA -1.030 56.381 57.345 0.110 0.000 1.183 28 W CB 0.888 30.426 29.460 0.131 0.000 1.424 28 W HN 0.713 nan 8.180 nan 0.000 0.566 29 K N 1.717 122.213 120.400 0.160 0.000 2.156 29 K HA 0.353 4.676 4.320 0.006 0.000 0.271 29 K C -0.613 176.085 176.600 0.164 0.000 0.995 29 K CA -0.126 56.184 56.287 0.039 0.000 0.890 29 K CB 1.266 33.789 32.500 0.038 0.000 1.073 29 K HN 0.419 nan 8.250 nan 0.000 0.454 30 E N 2.932 123.184 120.200 0.087 0.000 2.134 30 E HA 0.111 4.465 4.350 0.006 0.000 0.278 30 E C -0.948 175.711 176.600 0.099 0.000 0.959 30 E CA -0.611 55.888 56.400 0.165 0.000 0.783 30 E CB 1.682 31.478 29.700 0.160 0.000 1.095 30 E HN 0.469 nan 8.360 nan 0.000 0.399 31 E N 2.304 122.564 120.200 0.100 0.000 2.035 31 E HA 0.191 4.545 4.350 0.006 0.000 0.271 31 E C -1.026 175.615 176.600 0.068 0.000 0.953 31 E CA -0.530 55.910 56.400 0.067 0.000 0.777 31 E CB 0.762 30.493 29.700 0.051 0.000 1.104 31 E HN 0.119 nan 8.360 nan 0.000 0.408 32 V N 4.850 124.802 119.914 0.064 0.000 2.488 32 V HA 0.201 4.325 4.120 0.006 0.000 0.277 32 V C -0.060 176.063 176.094 0.049 0.000 1.046 32 V CA -0.612 61.723 62.300 0.058 0.000 0.986 32 V CB 1.369 33.229 31.823 0.062 0.000 0.989 32 V HN 0.401 nan 8.190 nan 0.000 0.475 33 V N 5.029 124.959 119.914 0.026 0.000 2.347 33 V HA 0.373 4.496 4.120 0.006 0.000 0.280 33 V C 0.604 176.800 176.094 0.169 0.000 1.021 33 V CA -0.467 61.880 62.300 0.078 0.000 0.847 33 V CB 1.609 33.426 31.823 -0.010 0.000 0.990 33 V HN 1.052 nan 8.190 nan 0.000 0.444 34 T N 1.865 116.517 114.554 0.162 0.000 2.816 34 T HA 0.335 4.689 4.350 0.006 0.000 0.282 34 T C 1.262 176.079 174.700 0.195 0.000 0.993 34 T CA -0.394 61.792 62.100 0.144 0.000 0.994 34 T CB 1.531 70.457 68.868 0.097 0.000 1.025 34 T HN 0.128 nan 8.240 nan 0.000 0.529 35 V N 0.739 120.726 119.914 0.121 0.000 2.343 35 V HA -0.127 3.996 4.120 0.006 0.000 0.247 35 V C 2.849 179.035 176.094 0.153 0.000 1.051 35 V CA 2.379 64.749 62.300 0.117 0.000 1.036 35 V CB -0.947 30.894 31.823 0.031 0.000 0.654 35 V HN 1.054 nan 8.190 nan 0.000 0.451 36 E N -0.329 119.938 120.200 0.111 0.000 2.031 36 E HA -0.225 4.128 4.350 0.006 0.000 0.193 36 E C 2.232 178.902 176.600 0.117 0.000 0.994 36 E CA 1.946 58.400 56.400 0.091 0.000 0.800 36 E CB -0.164 29.574 29.700 0.063 0.000 0.752 36 E HN 0.625 nan 8.360 nan 0.000 0.447 37 T N 0.475 115.120 114.554 0.151 0.000 2.720 37 T HA -0.205 4.148 4.350 0.006 0.000 0.268 37 T C 1.254 176.098 174.700 0.241 0.000 1.037 37 T CA 1.275 63.478 62.100 0.172 0.000 1.144 37 T CB -0.460 68.519 68.868 0.186 0.000 0.864 37 T HN 0.438 nan 8.240 nan 0.000 0.444 38 W N 1.584 122.950 121.300 0.110 0.000 2.418 38 W HA -0.075 4.588 4.660 0.005 0.000 0.292 38 W C 2.079 178.648 176.519 0.083 0.000 1.213 38 W CA 0.823 58.253 57.345 0.142 0.000 1.283 38 W CB -0.111 29.501 29.460 0.253 0.000 1.119 38 W HN 0.363 nan 8.180 nan 0.000 0.542 39 Q N -0.027 119.841 119.800 0.113 0.000 2.224 39 Q HA -0.215 4.129 4.340 0.006 0.000 0.203 39 Q C 2.125 178.090 176.000 -0.059 0.000 0.970 39 Q CA 1.104 56.904 55.803 -0.004 0.000 0.865 39 Q CB -0.348 28.416 28.738 0.043 0.000 0.922 39 Q HN 0.206 nan 8.270 nan 0.000 0.445 40 E N -0.215 119.966 120.200 -0.032 0.000 2.118 40 E HA -0.191 4.162 4.350 0.006 0.000 0.195 40 E C 1.256 177.797 176.600 -0.098 0.000 0.992 40 E CA 1.453 57.828 56.400 -0.043 0.000 0.804 40 E CB 0.046 29.742 29.700 -0.008 0.000 0.741 40 E HN 0.492 nan 8.360 nan 0.000 0.458 41 G N -0.582 108.109 108.800 -0.182 0.000 2.232 41 G HA2 -0.294 3.669 3.960 0.006 0.000 0.226 41 G HA3 -0.294 3.669 3.960 0.006 0.000 0.226 41 G C 1.369 176.140 174.900 -0.214 0.000 0.996 41 G CA 0.776 45.724 45.100 -0.254 0.000 0.626 41 G HN 0.338 nan 8.290 nan 0.000 0.509 42 S N 0.140 115.764 115.700 -0.126 0.000 2.348 42 S HA -0.026 4.448 4.470 0.006 0.000 0.221 42 S C 2.221 176.779 174.600 -0.070 0.000 1.033 42 S CA 1.627 59.781 58.200 -0.077 0.000 1.010 42 S CB -0.299 62.882 63.200 -0.032 0.000 0.891 42 S HN 0.679 nan 8.310 nan 0.000 0.442 43 L N 2.268 123.466 121.223 -0.042 0.000 2.013 43 L HA -0.129 4.215 4.340 0.006 0.000 0.212 43 L C 2.217 179.069 176.870 -0.030 0.000 1.073 43 L CA 1.973 56.840 54.840 0.045 0.000 0.753 43 L CB -0.639 41.544 42.059 0.206 0.000 0.890 43 L HN 0.217 nan 8.230 nan 0.000 0.432 44 K N -0.856 119.308 120.400 -0.394 0.000 2.026 44 K HA -0.160 4.164 4.320 0.006 0.000 0.208 44 K C 1.953 178.428 176.600 -0.207 0.000 1.048 44 K CA 1.440 57.379 56.287 -0.580 0.000 0.929 44 K CB -0.317 31.473 32.500 -1.184 0.000 0.713 44 K HN 0.425 nan 8.250 nan 0.000 0.439 45 A N 0.652 123.361 122.820 -0.186 0.000 2.070 45 A HA -0.122 4.201 4.320 0.006 0.000 0.220 45 A C 1.995 179.534 177.584 -0.075 0.000 1.159 45 A CA 1.895 53.867 52.037 -0.110 0.000 0.656 45 A CB -0.558 18.384 19.000 -0.097 0.000 0.800 45 A HN 0.560 nan 8.150 nan 0.000 0.453 46 S N -1.826 113.846 115.700 -0.046 0.000 2.527 46 S HA 0.041 4.515 4.470 0.006 0.000 0.222 46 S C 0.633 175.218 174.600 -0.025 0.000 0.985 46 S CA 0.145 58.337 58.200 -0.013 0.000 0.921 46 S CB -0.996 62.225 63.200 0.035 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.529 47 C N 2.472 121.740 119.300 -0.054 0.000 2.527 47 C HA 0.393 4.856 4.460 0.006 0.000 0.396 47 C C 1.861 176.518 174.990 -0.556 0.000 1.289 47 C CA -0.731 58.118 59.018 -0.282 0.000 2.047 47 C CB 0.232 27.985 27.740 0.021 0.000 2.568 47 C HN 0.628 nan 8.230 nan 0.000 0.573 48 L N 3.309 123.828 121.223 -1.173 0.000 2.013 48 L HA -0.161 4.182 4.340 0.006 0.000 0.212 48 L C 1.179 177.649 176.870 -0.667 0.000 1.073 48 L CA 2.319 56.639 54.840 -0.867 0.000 0.753 48 L CB -0.531 40.915 42.059 -1.022 0.000 0.890 48 L HN 0.797 nan 8.230 nan 0.000 0.432 49 Y N -0.511 119.634 120.300 -0.257 0.000 2.681 49 Y HA 0.498 5.050 4.550 0.003 0.000 0.267 49 Y C 1.566 177.465 175.900 -0.002 0.000 1.166 49 Y CA -0.312 57.742 58.100 -0.077 0.000 1.209 49 Y CB -0.075 38.375 38.460 -0.016 0.000 1.161 49 Y HN 0.217 nan 8.280 nan 0.000 0.534 50 G N 0.546 109.396 108.800 0.083 0.000 2.168 50 G HA2 -0.278 3.686 3.960 0.006 0.000 0.257 50 G HA3 -0.278 3.686 3.960 0.006 0.000 0.257 50 G C -0.011 175.123 174.900 0.390 0.000 0.997 50 G CA 0.181 45.380 45.100 0.164 0.000 0.708 50 G HN 0.431 nan 8.290 nan 0.000 0.520 51 Q N -1.212 118.816 119.800 0.380 0.000 2.423 51 Q HA 0.765 5.108 4.340 0.006 0.000 0.278 51 Q C -0.008 176.208 176.000 0.360 0.000 1.097 51 Q CA -0.934 55.118 55.803 0.414 0.000 0.809 51 Q CB 2.108 31.033 28.738 0.311 0.000 1.391 51 Q HN 0.265 nan 8.270 nan 0.000 0.428 52 L N 2.077 123.399 121.223 0.164 0.000 2.358 52 L HA 0.612 4.956 4.340 0.006 0.000 0.268 52 L C -2.067 174.932 176.870 0.217 0.000 1.032 52 L CA -2.107 52.783 54.840 0.084 0.000 0.805 52 L CB 0.983 42.804 42.059 -0.397 0.000 1.253 52 L HN 0.422 nan 8.230 nan 0.000 0.452 53 P HA 0.128 nan 4.420 nan 0.000 0.274 53 P C -1.462 175.897 177.300 0.098 0.000 1.231 53 P CA -0.442 62.670 63.100 0.020 0.000 0.790 53 P CB 1.145 32.694 31.700 -0.252 0.000 0.951 54 K N 1.867 122.300 120.400 0.055 0.000 2.221 54 K HA 0.507 4.830 4.320 0.006 0.000 0.258 54 K C -1.793 174.788 176.600 -0.032 0.000 0.944 54 K CA -0.690 55.536 56.287 -0.102 0.000 0.823 54 K CB 0.892 33.370 32.500 -0.035 0.000 1.113 54 K HN 0.330 nan 8.250 nan 0.000 0.431 55 F N 2.799 122.578 119.950 -0.285 0.000 2.529 55 F HA 0.319 4.849 4.527 0.005 0.000 0.320 55 F C -1.054 174.653 175.800 -0.155 0.000 1.118 55 F CA -0.503 57.391 58.000 -0.178 0.000 0.915 55 F CB 2.193 41.086 39.000 -0.177 0.000 1.161 55 F HN 0.536 nan 8.300 nan 0.000 0.445 56 Q N 3.938 123.370 119.800 -0.614 0.000 2.322 56 Q HA 0.322 4.666 4.340 0.006 0.000 0.265 56 Q C -1.811 173.875 176.000 -0.524 0.000 0.985 56 Q CA -0.405 55.145 55.803 -0.422 0.000 0.849 56 Q CB 1.435 30.018 28.738 -0.258 0.000 1.274 56 Q HN 0.550 nan 8.270 nan 0.000 0.449 57 D N 3.465 123.742 120.400 -0.205 0.000 2.420 57 D HA 0.461 5.104 4.640 0.006 0.000 0.255 57 D C 0.560 176.827 176.300 -0.055 0.000 1.185 57 D CA 0.794 54.785 54.000 -0.016 0.000 0.904 57 D CB 0.409 41.421 40.800 0.353 0.000 1.102 57 D HN 0.715 nan 8.370 nan 0.000 0.534 58 G N 4.517 113.246 108.800 -0.117 0.000 2.629 58 G HA2 -0.352 3.612 3.960 0.006 0.000 0.313 58 G HA3 -0.352 3.612 3.960 0.006 0.000 0.313 58 G C 0.752 175.611 174.900 -0.069 0.000 1.217 58 G CA 0.469 45.516 45.100 -0.089 0.000 0.994 58 G HN 0.535 nan 8.290 nan 0.000 0.549 59 D N 0.527 120.899 120.400 -0.046 0.000 2.340 59 D HA 0.169 4.813 4.640 0.006 0.000 0.220 59 D C 0.973 177.249 176.300 -0.040 0.000 1.039 59 D CA 0.260 54.237 54.000 -0.039 0.000 0.866 59 D CB 0.175 40.959 40.800 -0.026 0.000 0.913 59 D HN 0.242 nan 8.370 nan 0.000 0.523 60 L N 1.114 122.310 121.223 -0.045 0.000 2.292 60 L HA 0.263 4.606 4.340 0.006 0.000 0.284 60 L C -0.375 176.443 176.870 -0.086 0.000 1.065 60 L CA 0.156 54.961 54.840 -0.058 0.000 0.806 60 L CB 1.571 43.590 42.059 -0.066 0.000 1.175 60 L HN -0.311 nan 8.230 nan 0.000 0.431 61 T N 6.523 121.023 114.554 -0.091 0.000 2.779 61 T HA 0.616 4.970 4.350 0.006 0.000 0.280 61 T C -0.361 174.230 174.700 -0.182 0.000 0.987 61 T CA -0.346 61.665 62.100 -0.148 0.000 0.966 61 T CB 0.816 69.608 68.868 -0.127 0.000 0.933 61 T HN 0.444 nan 8.240 nan 0.000 0.442 62 L N 2.987 124.065 121.223 -0.242 0.000 2.341 62 L HA 0.682 5.025 4.340 0.006 0.000 0.267 62 L C -1.163 175.443 176.870 -0.439 0.000 1.009 62 L CA -1.167 53.551 54.840 -0.203 0.000 0.819 62 L CB 1.644 43.660 42.059 -0.073 0.000 1.323 62 L HN 0.620 nan 8.230 nan 0.000 0.425 63 Y N -0.023 120.322 120.300 0.075 0.000 2.602 63 Y HA 0.547 5.102 4.550 0.009 0.000 0.342 63 Y C -0.666 175.304 175.900 0.115 0.000 1.029 63 Y CA -0.841 57.326 58.100 0.112 0.000 1.080 63 Y CB 1.652 40.205 38.460 0.155 0.000 1.284 63 Y HN 0.432 nan 8.280 nan 0.000 0.485 64 Q N 0.111 120.068 119.800 0.263 0.000 2.375 64 Q HA -0.118 4.225 4.340 0.006 0.000 0.245 64 Q C 0.707 176.711 176.000 0.007 0.000 1.129 64 Q CA 0.535 56.419 55.803 0.134 0.000 0.513 64 Q CB -0.872 27.948 28.738 0.136 0.000 0.631 64 Q HN 1.009 nan 8.270 nan 0.000 0.320 65 S N 1.477 117.157 115.700 -0.033 0.000 2.383 65 S HA -0.233 4.240 4.470 0.006 0.000 0.229 65 S C 1.121 175.635 174.600 -0.143 0.000 1.030 65 S CA 1.889 60.015 58.200 -0.123 0.000 1.002 65 S CB -0.113 63.015 63.200 -0.120 0.000 0.829 65 S HN 0.659 nan 8.310 nan 0.000 0.467 66 N N 0.960 119.610 118.700 -0.083 0.000 2.331 66 N HA 0.020 4.763 4.740 0.006 0.000 0.180 66 N C 1.621 177.039 175.510 -0.153 0.000 1.019 66 N CA 1.344 54.336 53.050 -0.095 0.000 0.881 66 N CB -0.371 38.104 38.487 -0.019 0.000 0.972 66 N HN 0.398 nan 8.380 nan 0.000 0.435 67 T N 0.991 115.484 114.554 -0.101 0.000 2.737 67 T HA -0.028 4.325 4.350 0.006 0.000 0.265 67 T C 1.879 176.477 174.700 -0.171 0.000 1.038 67 T CA 0.830 62.874 62.100 -0.095 0.000 1.144 67 T CB -0.213 68.649 68.868 -0.011 0.000 0.866 67 T HN 0.165 nan 8.240 nan 0.000 0.434 68 I N 0.831 121.259 120.570 -0.237 0.000 2.163 68 I HA -0.168 4.005 4.170 0.006 0.000 0.243 68 I C 2.304 178.141 176.117 -0.466 0.000 1.085 68 I CA 1.242 62.291 61.300 -0.419 0.000 1.347 68 I CB -0.519 37.107 38.000 -0.624 0.000 1.044 68 I HN 0.185 nan 8.210 nan 0.000 0.408 69 L N 0.174 121.133 121.223 -0.440 0.000 2.012 69 L HA -0.233 4.110 4.340 0.006 0.000 0.210 69 L C 2.834 179.207 176.870 -0.829 0.000 1.073 69 L CA 1.590 56.127 54.840 -0.506 0.000 0.748 69 L CB -0.589 41.277 42.059 -0.322 0.000 0.891 69 L HN 0.169 nan 8.230 nan 0.000 0.431 70 R N -1.300 118.662 120.500 -0.897 0.000 2.096 70 R HA -0.214 4.130 4.340 0.006 0.000 0.235 70 R C 2.313 178.416 176.300 -0.328 0.000 1.127 70 R CA 1.514 57.069 56.100 -0.908 0.000 0.968 70 R CB -0.489 29.559 30.300 -0.420 0.000 0.861 70 R HN 0.406 nan 8.270 nan 0.000 0.440 71 H N 0.891 119.781 119.070 -0.299 0.000 2.321 71 H HA -0.040 4.519 4.556 0.006 0.000 0.300 71 H C 1.870 177.116 175.328 -0.137 0.000 1.087 71 H CA 1.639 57.597 56.048 -0.150 0.000 1.319 71 H CB -0.208 29.479 29.762 -0.125 0.000 1.379 71 H HN 0.043 nan 8.280 nan 0.000 0.501 72 L N -0.475 120.530 121.223 -0.364 0.000 2.046 72 L HA -0.077 4.266 4.340 0.006 0.000 0.208 72 L C 2.860 179.593 176.870 -0.229 0.000 1.077 72 L CA 1.129 55.746 54.840 -0.372 0.000 0.747 72 L CB -0.839 40.957 42.059 -0.438 0.000 0.896 72 L HN 0.511 nan 8.230 nan 0.000 0.432 73 G N -0.311 108.363 108.800 -0.210 0.000 2.446 73 G HA2 -0.301 3.662 3.960 0.006 0.000 0.217 73 G HA3 -0.301 3.662 3.960 0.006 0.000 0.217 73 G C 1.752 176.753 174.900 0.170 0.000 1.168 73 G CA 0.801 45.913 45.100 0.019 0.000 0.771 73 G HN 0.242 nan 8.290 nan 0.000 0.551 74 R N 0.083 120.683 120.500 0.167 0.000 2.073 74 R HA -0.092 4.251 4.340 0.006 0.000 0.234 74 R C 2.946 179.252 176.300 0.010 0.000 1.134 74 R CA 2.079 58.262 56.100 0.139 0.000 0.952 74 R CB -0.430 29.918 30.300 0.081 0.000 0.850 74 R HN 0.512 nan 8.270 nan 0.000 0.433 75 T N -2.037 112.455 114.554 -0.104 0.000 3.043 75 T HA 0.052 4.406 4.350 0.006 0.000 0.263 75 T C 1.649 176.322 174.700 -0.045 0.000 1.094 75 T CA 0.545 62.582 62.100 -0.105 0.000 1.127 75 T CB 0.090 68.821 68.868 -0.228 0.000 0.905 75 T HN 0.188 nan 8.240 nan 0.000 0.490 76 L N 0.572 121.770 121.223 -0.042 0.000 2.640 76 L HA 0.449 4.793 4.340 0.006 0.000 0.230 76 L C 1.567 178.443 176.870 0.011 0.000 1.123 76 L CA 0.093 54.925 54.840 -0.013 0.000 0.900 76 L CB -0.163 41.874 42.059 -0.037 0.000 1.146 76 L HN 0.521 nan 8.230 nan 0.000 0.484 77 G N 1.594 110.416 108.800 0.036 0.000 2.256 77 G HA2 -0.262 3.702 3.960 0.006 0.000 0.272 77 G HA3 -0.262 3.702 3.960 0.006 0.000 0.272 77 G C 0.043 174.981 174.900 0.062 0.000 1.076 77 G CA -0.059 45.074 45.100 0.054 0.000 0.882 77 G HN 0.321 nan 8.290 nan 0.000 0.497 78 L N -0.808 120.480 121.223 0.108 0.000 2.892 78 L HA 0.459 4.802 4.340 0.006 0.000 0.251 78 L C 0.238 177.209 176.870 0.168 0.000 1.339 78 L CA -0.693 54.200 54.840 0.089 0.000 0.900 78 L CB 0.349 42.466 42.059 0.097 0.000 1.246 78 L HN 0.188 nan 8.230 nan 0.000 0.524 79 Y N 0.844 121.185 120.300 0.067 0.000 2.830 79 Y HA 0.484 5.037 4.550 0.005 0.000 0.248 79 Y C 0.804 176.720 175.900 0.026 0.000 1.119 79 Y CA -0.388 57.780 58.100 0.112 0.000 1.164 79 Y CB 0.836 39.400 38.460 0.175 0.000 1.237 79 Y HN 0.375 nan 8.280 nan 0.000 0.598 80 G N 1.566 110.452 108.800 0.144 0.000 2.781 80 G HA2 -0.284 3.680 3.960 0.006 0.000 0.683 80 G HA3 -0.284 3.680 3.960 0.006 0.000 0.683 80 G C 0.688 175.626 174.900 0.062 0.000 1.390 80 G CA -0.110 45.038 45.100 0.081 0.000 0.850 80 G HN 0.440 nan 8.290 nan 0.000 0.557 81 K N -0.388 120.034 120.400 0.036 0.000 2.314 81 K HA 0.263 4.586 4.320 0.006 0.000 0.198 81 K C 0.536 177.146 176.600 0.017 0.000 1.045 81 K CA 1.559 57.860 56.287 0.023 0.000 0.988 81 K CB 0.198 32.709 32.500 0.017 0.000 0.783 81 K HN 0.880 nan 8.250 nan 0.000 0.484 82 D N -1.062 119.349 120.400 0.017 0.000 2.768 82 D HA 0.004 4.647 4.640 0.006 0.000 0.327 82 D C 0.327 176.627 176.300 -0.000 0.000 1.302 82 D CA -0.765 53.237 54.000 0.003 0.000 0.897 82 D CB 0.594 41.397 40.800 0.004 0.000 1.420 82 D HN -0.118 nan 8.370 nan 0.000 0.494 83 Q N -0.787 119.006 119.800 -0.012 0.000 2.084 83 Q HA -0.140 4.203 4.340 0.006 0.000 0.202 83 Q C 1.814 177.818 176.000 0.006 0.000 0.978 83 Q CA 1.642 57.436 55.803 -0.016 0.000 0.844 83 Q CB -0.055 28.672 28.738 -0.020 0.000 0.898 83 Q HN 0.454 nan 8.270 nan 0.000 0.426 84 Q N 0.417 120.222 119.800 0.009 0.000 2.084 84 Q HA -0.195 4.149 4.340 0.006 0.000 0.202 84 Q C 1.881 177.897 176.000 0.027 0.000 0.978 84 Q CA 1.171 56.983 55.803 0.015 0.000 0.844 84 Q CB -0.026 28.718 28.738 0.010 0.000 0.898 84 Q HN 0.474 nan 8.270 nan 0.000 0.426 85 E N 0.468 120.686 120.200 0.031 0.000 2.106 85 E HA -0.134 4.219 4.350 0.006 0.000 0.192 85 E C 1.986 178.635 176.600 0.082 0.000 0.984 85 E CA 0.740 57.166 56.400 0.043 0.000 0.806 85 E CB -0.067 29.657 29.700 0.039 0.000 0.750 85 E HN 0.310 nan 8.360 nan 0.000 0.458 86 A N 1.588 124.473 122.820 0.108 0.000 1.940 86 A HA -0.155 4.168 4.320 0.006 0.000 0.219 86 A C 2.384 180.100 177.584 0.221 0.000 1.176 86 A CA 1.729 53.900 52.037 0.224 0.000 0.631 86 A CB -0.541 18.473 19.000 0.023 0.000 0.814 86 A HN 0.295 nan 8.150 nan 0.000 0.446 87 A N -0.196 122.690 122.820 0.110 0.000 1.902 87 A HA -0.017 4.307 4.320 0.006 0.000 0.217 87 A C 2.142 179.772 177.584 0.076 0.000 1.181 87 A CA 1.448 53.540 52.037 0.092 0.000 0.623 87 A CB -0.586 18.444 19.000 0.050 0.000 0.818 87 A HN 0.483 nan 8.150 nan 0.000 0.443 88 L N -0.536 120.717 121.223 0.050 0.000 2.083 88 L HA -0.148 4.195 4.340 0.006 0.000 0.209 88 L C 2.479 179.348 176.870 -0.001 0.000 1.083 88 L CA 0.908 55.759 54.840 0.019 0.000 0.752 88 L CB -0.683 41.380 42.059 0.006 0.000 0.899 88 L HN 0.226 nan 8.230 nan 0.000 0.433 89 V N -0.115 119.798 119.914 -0.001 0.000 2.332 89 V HA -0.301 3.822 4.120 0.006 0.000 0.248 89 V C 2.166 178.183 176.094 -0.128 0.000 1.055 89 V CA 1.951 64.164 62.300 -0.145 0.000 1.038 89 V CB -0.497 31.192 31.823 -0.223 0.000 0.651 89 V HN 0.433 nan 8.190 nan 0.000 0.450 90 D N -0.703 119.745 120.400 0.081 0.000 2.117 90 D HA -0.196 4.447 4.640 0.006 0.000 0.197 90 D C 2.058 178.408 176.300 0.082 0.000 0.987 90 D CA 1.520 55.612 54.000 0.153 0.000 0.829 90 D CB -0.255 40.681 40.800 0.226 0.000 0.961 90 D HN 0.389 nan 8.370 nan 0.000 0.460 91 M N 0.354 119.986 119.600 0.053 0.000 2.108 91 M HA -0.181 4.302 4.480 0.006 0.000 0.261 91 M C 1.959 178.280 176.300 0.035 0.000 1.066 91 M CA 1.234 56.554 55.300 0.033 0.000 1.107 91 M CB 0.082 32.688 32.600 0.011 0.000 1.356 91 M HN -0.144 nan 8.290 nan 0.000 0.406 92 V N 0.798 120.725 119.914 0.022 0.000 2.295 92 V HA -0.293 3.830 4.120 0.006 0.000 0.246 92 V C 2.007 178.155 176.094 0.090 0.000 1.049 92 V CA 2.339 64.686 62.300 0.078 0.000 1.024 92 V CB -1.142 30.686 31.823 0.009 0.000 0.648 92 V HN 0.583 nan 8.190 nan 0.000 0.447 93 N N 0.177 118.880 118.700 0.004 0.000 2.120 93 N HA -0.177 4.566 4.740 0.006 0.000 0.188 93 N C 1.474 177.041 175.510 0.095 0.000 1.024 93 N CA 1.504 54.578 53.050 0.040 0.000 0.852 93 N CB -0.178 38.376 38.487 0.111 0.000 1.003 93 N HN 0.440 nan 8.380 nan 0.000 0.424 94 D N -0.801 119.657 120.400 0.098 0.000 2.144 94 D HA -0.075 4.569 4.640 0.006 0.000 0.199 94 D C 1.867 178.228 176.300 0.101 0.000 0.984 94 D CA 1.277 55.331 54.000 0.090 0.000 0.834 94 D CB -0.842 40.002 40.800 0.073 0.000 0.955 94 D HN 0.440 nan 8.370 nan 0.000 0.465 95 G N 0.688 109.565 108.800 0.128 0.000 2.418 95 G HA2 -0.210 3.754 3.960 0.006 0.000 0.217 95 G HA3 -0.210 3.754 3.960 0.006 0.000 0.217 95 G C 1.870 176.959 174.900 0.315 0.000 1.158 95 G CA 0.802 46.018 45.100 0.192 0.000 0.771 95 G HN 0.241 nan 8.290 nan 0.000 0.545 96 V N 0.963 121.025 119.914 0.246 0.000 2.295 96 V HA -0.174 3.949 4.120 0.006 0.000 0.246 96 V C 2.680 178.822 176.094 0.080 0.000 1.049 96 V CA 2.344 64.676 62.300 0.053 0.000 1.024 96 V CB -0.362 31.405 31.823 -0.094 0.000 0.648 96 V HN 0.495 nan 8.190 nan 0.000 0.447 97 E N 0.659 120.913 120.200 0.089 0.000 2.077 97 E HA -0.237 4.116 4.350 0.006 0.000 0.193 97 E C 1.779 178.443 176.600 0.107 0.000 0.989 97 E CA 1.735 58.188 56.400 0.088 0.000 0.800 97 E CB -0.407 29.338 29.700 0.076 0.000 0.746 97 E HN 0.589 nan 8.360 nan 0.000 0.452 98 D N -0.262 120.204 120.400 0.110 0.000 2.104 98 D HA -0.161 4.482 4.640 0.006 0.000 0.194 98 D C 1.873 178.258 176.300 0.141 0.000 0.994 98 D CA 1.086 55.151 54.000 0.108 0.000 0.830 98 D CB -0.327 40.525 40.800 0.086 0.000 0.959 98 D HN 0.235 nan 8.370 nan 0.000 0.452 99 L N 0.784 122.104 121.223 0.162 0.000 2.109 99 L HA -0.009 4.335 4.340 0.006 0.000 0.207 99 L C 2.249 179.294 176.870 0.292 0.000 1.086 99 L CA 1.378 56.339 54.840 0.202 0.000 0.760 99 L CB -0.397 41.755 42.059 0.155 0.000 0.910 99 L HN -0.146 nan 8.230 nan 0.000 0.437 100 R N -1.195 119.439 120.500 0.224 0.000 2.091 100 R HA -0.241 4.102 4.340 0.006 0.000 0.238 100 R C 2.563 179.029 176.300 0.276 0.000 1.136 100 R CA 1.946 58.194 56.100 0.245 0.000 0.959 100 R CB -0.973 29.412 30.300 0.142 0.000 0.856 100 R HN 0.616 nan 8.270 nan 0.000 0.437 101 C N 1.068 120.491 119.300 0.204 0.000 2.413 101 C HA -0.077 4.386 4.460 0.006 0.000 0.276 101 C C 2.347 177.456 174.990 0.198 0.000 1.248 101 C CA 1.211 60.332 59.018 0.171 0.000 1.742 101 C CB -0.664 27.151 27.740 0.125 0.000 2.017 101 C HN 0.507 nan 8.230 nan 0.000 0.481 102 K N -0.995 119.557 120.400 0.254 0.000 2.057 102 K HA -0.185 4.138 4.320 0.006 0.000 0.207 102 K C 1.970 178.793 176.600 0.371 0.000 1.049 102 K CA 2.047 58.531 56.287 0.328 0.000 0.931 102 K CB -0.592 32.139 32.500 0.386 0.000 0.714 102 K HN 0.749 nan 8.250 nan 0.000 0.440 103 Y N 1.821 122.294 120.300 0.289 0.000 2.128 103 Y HA -0.237 4.317 4.550 0.006 0.000 0.284 103 Y C 1.911 177.791 175.900 -0.033 0.000 1.154 103 Y CA 1.485 59.617 58.100 0.053 0.000 1.149 103 Y CB -0.223 38.321 38.460 0.140 0.000 0.976 103 Y HN -0.061 nan 8.280 nan 0.000 0.505 104 I N -0.704 119.930 120.570 0.107 0.000 2.208 104 I HA -0.343 3.830 4.170 0.006 0.000 0.245 104 I C 2.817 178.895 176.117 -0.064 0.000 1.097 104 I CA 1.698 62.998 61.300 -0.000 0.000 1.363 104 I CB -0.673 37.402 38.000 0.124 0.000 1.051 104 I HN 0.277 nan 8.210 nan 0.000 0.413 105 S N 0.904 116.603 115.700 -0.001 0.000 2.370 105 S HA -0.213 4.260 4.470 0.006 0.000 0.226 105 S C 2.006 176.576 174.600 -0.051 0.000 1.033 105 S CA 1.546 59.746 58.200 0.001 0.000 1.011 105 S CB -0.351 62.881 63.200 0.053 0.000 0.852 105 S HN 0.337 nan 8.310 nan 0.000 0.457 106 L N 1.854 123.002 121.223 -0.125 0.000 1.976 106 L HA -0.035 4.308 4.340 0.006 0.000 0.209 106 L C 2.136 178.925 176.870 -0.135 0.000 1.071 106 L CA 1.840 56.567 54.840 -0.188 0.000 0.746 106 L CB -0.745 41.038 42.059 -0.461 0.000 0.890 106 L HN 0.299 nan 8.230 nan 0.000 0.432 107 I N -0.735 119.679 120.570 -0.259 0.000 2.118 107 I HA -0.277 3.896 4.170 0.006 0.000 0.241 107 I C 2.514 178.556 176.117 -0.126 0.000 1.070 107 I CA 1.604 62.778 61.300 -0.210 0.000 1.327 107 I CB -1.214 36.536 38.000 -0.418 0.000 1.034 107 I HN 0.179 nan 8.210 nan 0.000 0.405 108 V N 0.447 120.296 119.914 -0.109 0.000 2.446 108 V HA -0.145 3.978 4.120 0.006 0.000 0.244 108 V C 2.376 178.447 176.094 -0.039 0.000 1.039 108 V CA 2.097 64.354 62.300 -0.072 0.000 1.045 108 V CB -0.761 31.031 31.823 -0.051 0.000 0.681 108 V HN 0.601 nan 8.190 nan 0.000 0.459 109 T N -3.875 110.665 114.554 -0.024 0.000 2.990 109 T HA 0.141 4.495 4.350 0.006 0.000 0.250 109 T C 0.949 175.652 174.700 0.005 0.000 1.041 109 T CA 0.714 62.810 62.100 -0.006 0.000 1.010 109 T CB 0.023 68.892 68.868 0.002 0.000 1.003 109 T HN 0.337 nan 8.240 nan 0.000 0.499 110 N N -0.270 118.435 118.700 0.010 0.000 2.423 110 N HA 0.215 4.958 4.740 0.006 0.000 0.262 110 N C -0.137 175.377 175.510 0.007 0.000 1.467 110 N CA -0.489 52.567 53.050 0.010 0.000 0.847 110 N CB -0.211 38.277 38.487 0.002 0.000 1.394 110 N HN 0.285 nan 8.380 nan 0.000 0.495 111 Y N 1.011 121.257 120.300 -0.090 0.000 2.145 111 Y HA -0.138 4.415 4.550 0.004 0.000 0.286 111 Y C 1.631 177.492 175.900 -0.066 0.000 1.145 111 Y CA 2.090 60.125 58.100 -0.108 0.000 1.148 111 Y CB 0.412 38.798 38.460 -0.122 0.000 0.981 111 Y HN 0.157 nan 8.280 nan 0.000 0.507 112 E N 0.063 120.306 120.200 0.072 0.000 2.046 112 E HA -0.109 4.244 4.350 0.006 0.000 0.190 112 E C 2.281 178.852 176.600 -0.047 0.000 0.982 112 E CA 1.382 57.792 56.400 0.017 0.000 0.800 112 E CB -0.558 29.183 29.700 0.068 0.000 0.756 112 E HN 0.512 nan 8.360 nan 0.000 0.449 113 A N 0.224 123.028 122.820 -0.027 0.000 1.970 113 A HA 0.081 4.404 4.320 0.006 0.000 0.216 113 A C 2.262 179.823 177.584 -0.039 0.000 1.170 113 A CA 1.430 53.452 52.037 -0.025 0.000 0.645 113 A CB -0.626 18.371 19.000 -0.006 0.000 0.816 113 A HN 0.319 nan 8.150 nan 0.000 0.447 114 G N -0.876 107.888 108.800 -0.058 0.000 2.887 114 G HA2 0.005 3.969 3.960 0.006 0.000 0.211 114 G HA3 0.005 3.969 3.960 0.006 0.000 0.211 114 G C 1.386 176.252 174.900 -0.056 0.000 1.152 114 G CA 0.695 45.773 45.100 -0.037 0.000 0.769 114 G HN 0.524 nan 8.290 nan 0.000 0.541 115 K N 0.800 121.091 120.400 -0.183 0.000 2.063 115 K HA -0.166 4.157 4.320 0.006 0.000 0.208 115 K C 1.985 178.558 176.600 -0.044 0.000 1.048 115 K CA 1.853 58.007 56.287 -0.221 0.000 0.928 115 K CB -0.154 32.053 32.500 -0.489 0.000 0.713 115 K HN 0.273 nan 8.250 nan 0.000 0.442 116 D N 0.444 120.822 120.400 -0.037 0.000 2.097 116 D HA -0.181 4.462 4.640 0.006 0.000 0.195 116 D C 1.406 177.730 176.300 0.040 0.000 0.989 116 D CA 1.673 55.675 54.000 0.004 0.000 0.827 116 D CB -0.036 40.761 40.800 -0.005 0.000 0.966 116 D HN 0.206 nan 8.370 nan 0.000 0.456 117 D N -0.930 119.496 120.400 0.044 0.000 2.117 117 D HA -0.177 4.466 4.640 0.006 0.000 0.197 117 D C 1.726 178.076 176.300 0.083 0.000 0.987 117 D CA 0.723 54.754 54.000 0.052 0.000 0.829 117 D CB -0.551 40.276 40.800 0.045 0.000 0.961 117 D HN 0.360 nan 8.370 nan 0.000 0.460 118 Y N 1.596 121.895 120.300 -0.001 0.000 2.097 118 Y HA -0.240 4.313 4.550 0.005 0.000 0.282 118 Y C 2.292 178.227 175.900 0.058 0.000 1.152 118 Y CA 1.289 59.408 58.100 0.031 0.000 1.136 118 Y CB -0.289 38.183 38.460 0.021 0.000 0.975 118 Y HN -0.211 nan 8.280 nan 0.000 0.498 119 V N 0.401 120.467 119.914 0.254 0.000 2.515 119 V HA -0.275 3.849 4.120 0.006 0.000 0.250 119 V C 2.252 178.394 176.094 0.079 0.000 1.058 119 V CA 2.014 64.425 62.300 0.185 0.000 1.064 119 V CB -0.563 31.355 31.823 0.159 0.000 0.675 119 V HN 0.312 nan 8.190 nan 0.000 0.461 120 K N 0.223 120.653 120.400 0.050 0.000 2.097 120 K HA -0.128 4.195 4.320 0.006 0.000 0.206 120 K C 2.124 178.722 176.600 -0.003 0.000 1.049 120 K CA 1.554 57.855 56.287 0.023 0.000 0.933 120 K CB -0.280 32.231 32.500 0.018 0.000 0.717 120 K HN 0.491 nan 8.250 nan 0.000 0.442 121 A N 0.670 123.464 122.820 -0.044 0.000 2.123 121 A HA -0.033 4.290 4.320 0.006 0.000 0.214 121 A C 1.831 179.349 177.584 -0.110 0.000 1.152 121 A CA 0.341 52.328 52.037 -0.084 0.000 0.728 121 A CB -0.188 18.738 19.000 -0.124 0.000 0.814 121 A HN 0.195 nan 8.150 nan 0.000 0.464 122 L N 0.776 121.934 121.223 -0.109 0.000 2.012 122 L HA -0.071 4.272 4.340 0.006 0.000 0.210 122 L C -0.757 176.120 176.870 0.011 0.000 1.073 122 L CA 2.445 57.236 54.840 -0.082 0.000 0.748 122 L CB -1.262 40.823 42.059 0.043 0.000 0.891 122 L HN 0.145 nan 8.230 nan 0.000 0.431 123 P HA -0.142 nan 4.420 nan 0.000 0.215 123 P C 1.585 178.973 177.300 0.148 0.000 1.157 123 P CA 1.945 65.182 63.100 0.229 0.000 0.874 123 P CB -0.428 31.380 31.700 0.181 0.000 0.790 124 G N -0.601 108.227 108.800 0.047 0.000 2.448 124 G HA2 -0.226 3.737 3.960 0.006 0.000 0.219 124 G HA3 -0.226 3.737 3.960 0.006 0.000 0.219 124 G C 1.482 176.339 174.900 -0.072 0.000 1.127 124 G CA 0.490 45.586 45.100 -0.008 0.000 0.766 124 G HN 0.252 nan 8.290 nan 0.000 0.552 125 Q N -0.288 119.461 119.800 -0.085 0.000 2.331 125 Q HA 0.197 4.541 4.340 0.006 0.000 0.203 125 Q C 2.533 178.472 176.000 -0.103 0.000 0.944 125 Q CA 0.411 56.151 55.803 -0.105 0.000 0.892 125 Q CB 0.057 28.727 28.738 -0.112 0.000 0.983 125 Q HN 0.505 nan 8.270 nan 0.000 0.482 126 L N 0.136 121.271 121.223 -0.148 0.000 2.354 126 L HA 0.039 4.383 4.340 0.006 0.000 0.212 126 L C 2.438 179.025 176.870 -0.472 0.000 1.091 126 L CA 0.344 55.047 54.840 -0.228 0.000 0.828 126 L CB -0.246 41.586 42.059 -0.379 0.000 0.973 126 L HN 0.085 nan 8.230 nan 0.000 0.461 127 K N 0.985 121.103 120.400 -0.471 0.000 2.074 127 K HA -0.194 4.129 4.320 0.006 0.000 0.209 127 K C -0.568 175.832 176.600 -0.333 0.000 1.048 127 K CA 1.619 57.676 56.287 -0.384 0.000 0.926 127 K CB -0.737 31.724 32.500 -0.066 0.000 0.713 127 K HN 0.174 nan 8.250 nan 0.000 0.444 128 P HA -0.143 nan 4.420 nan 0.000 0.216 128 P C 0.750 177.728 177.300 -0.538 0.000 1.150 128 P CA 1.299 64.098 63.100 -0.502 0.000 0.837 128 P CB -0.054 31.230 31.700 -0.694 0.000 0.786 129 F N -0.333 119.463 119.950 -0.256 0.000 2.259 129 F HA -0.057 4.473 4.527 0.005 0.000 0.298 129 F C 2.455 178.082 175.800 -0.288 0.000 1.088 129 F CA 0.957 58.793 58.000 -0.273 0.000 1.358 129 F CB -1.230 37.593 39.000 -0.295 0.000 1.040 129 F HN -0.062 nan 8.300 nan 0.000 0.505 130 E N 0.446 120.540 120.200 -0.177 0.000 2.077 130 E HA -0.160 4.194 4.350 0.006 0.000 0.193 130 E C 2.067 178.612 176.600 -0.092 0.000 0.989 130 E CA 2.125 58.444 56.400 -0.136 0.000 0.800 130 E CB -0.517 29.113 29.700 -0.117 0.000 0.746 130 E HN 0.227 nan 8.360 nan 0.000 0.452 131 T N 0.873 115.358 114.554 -0.115 0.000 2.708 131 T HA -0.125 4.228 4.350 0.006 0.000 0.266 131 T C 1.844 176.488 174.700 -0.093 0.000 1.037 131 T CA 1.425 63.469 62.100 -0.092 0.000 1.146 131 T CB -0.337 68.463 68.868 -0.113 0.000 0.865 131 T HN 0.117 nan 8.240 nan 0.000 0.435 132 L N 0.419 121.571 121.223 -0.118 0.000 2.012 132 L HA -0.114 4.230 4.340 0.006 0.000 0.210 132 L C 2.562 179.381 176.870 -0.085 0.000 1.073 132 L CA 1.282 56.065 54.840 -0.095 0.000 0.748 132 L CB -0.648 41.357 42.059 -0.090 0.000 0.891 132 L HN 0.255 nan 8.230 nan 0.000 0.431 133 L N -0.359 120.797 121.223 -0.112 0.000 2.013 133 L HA -0.259 4.085 4.340 0.006 0.000 0.212 133 L C 2.896 179.726 176.870 -0.067 0.000 1.073 133 L CA 1.775 56.546 54.840 -0.115 0.000 0.753 133 L CB -0.670 41.290 42.059 -0.165 0.000 0.890 133 L HN 0.457 nan 8.230 nan 0.000 0.432 134 S N -0.861 114.807 115.700 -0.054 0.000 2.419 134 S HA -0.255 4.219 4.470 0.006 0.000 0.235 134 S C 1.685 176.267 174.600 -0.031 0.000 1.019 134 S CA 1.153 59.333 58.200 -0.033 0.000 0.982 134 S CB -0.280 62.906 63.200 -0.023 0.000 0.789 134 S HN 0.543 nan 8.310 nan 0.000 0.490 135 Q N 0.614 120.392 119.800 -0.037 0.000 2.319 135 Q HA 0.315 4.658 4.340 0.006 0.000 0.202 135 Q C -0.303 175.683 176.000 -0.024 0.000 0.896 135 Q CA -0.139 55.646 55.803 -0.030 0.000 0.942 135 Q CB 0.180 28.898 28.738 -0.035 0.000 1.083 135 Q HN 0.521 nan 8.270 nan 0.000 0.510 136 N N 0.805 119.490 118.700 -0.025 0.000 2.623 136 N HA 0.039 4.783 4.740 0.006 0.000 0.256 136 N C -0.978 174.525 175.510 -0.012 0.000 1.045 136 N CA -0.096 52.946 53.050 -0.013 0.000 0.863 136 N CB 0.393 38.875 38.487 -0.010 0.000 1.182 136 N HN -0.029 nan 8.380 nan 0.000 0.523 137 Q N 2.036 121.832 119.800 -0.008 0.000 2.457 137 Q HA -0.201 4.143 4.340 0.006 0.000 0.283 137 Q C 0.609 176.599 176.000 -0.018 0.000 1.234 137 Q CA 1.063 56.860 55.803 -0.009 0.000 0.877 137 Q CB -1.998 26.736 28.738 -0.005 0.000 1.250 137 Q HN 1.062 nan 8.270 nan 0.000 0.481 138 G N -1.119 107.670 108.800 -0.018 0.000 2.225 138 G HA2 -0.152 3.811 3.960 0.006 0.000 0.267 138 G HA3 -0.152 3.811 3.960 0.006 0.000 0.267 138 G C 0.838 175.724 174.900 -0.024 0.000 1.024 138 G CA 1.044 46.132 45.100 -0.019 0.000 0.784 138 G HN 1.661 nan 8.290 nan 0.000 0.507 139 G N -1.130 107.650 108.800 -0.033 0.000 2.143 139 G HA2 -0.310 3.653 3.960 0.006 0.000 0.248 139 G HA3 -0.310 3.653 3.960 0.006 0.000 0.248 139 G C 0.903 175.779 174.900 -0.040 0.000 0.991 139 G CA 1.351 46.426 45.100 -0.042 0.000 0.689 139 G HN 0.963 nan 8.290 nan 0.000 0.522 140 K N -0.177 120.191 120.400 -0.054 0.000 2.426 140 K HA 0.156 4.480 4.320 0.006 0.000 0.193 140 K C 2.180 178.680 176.600 -0.167 0.000 1.028 140 K CA 1.262 57.500 56.287 -0.081 0.000 1.047 140 K CB 0.217 32.681 32.500 -0.060 0.000 0.821 140 K HN 0.632 nan 8.250 nan 0.000 0.513 141 T N -1.950 112.485 114.554 -0.197 0.000 2.709 141 T HA 0.298 4.651 4.350 0.006 0.000 0.174 141 T C 0.197 174.463 174.700 -0.723 0.000 0.774 141 T CA -0.374 61.467 62.100 -0.432 0.000 1.309 141 T CB -0.013 68.784 68.868 -0.118 0.000 2.586 141 T HN -0.127 nan 8.240 nan 0.000 0.401 142 F N -0.857 119.128 119.950 0.059 0.000 2.679 142 F HA 0.666 5.197 4.527 0.005 0.000 0.341 142 F C 1.125 176.951 175.800 0.045 0.000 1.095 142 F CA -1.394 56.667 58.000 0.101 0.000 1.004 142 F CB 0.902 39.907 39.000 0.007 0.000 1.388 142 F HN 0.187 nan 8.300 nan 0.000 0.505 143 I N 0.448 121.158 120.570 0.233 0.000 2.439 143 I HA 0.042 4.216 4.170 0.006 0.000 0.251 143 I C -0.044 176.077 176.117 0.008 0.000 1.139 143 I CA 1.260 62.558 61.300 -0.003 0.000 1.438 143 I CB 0.057 38.013 38.000 -0.073 0.000 1.085 143 I HN 0.091 nan 8.210 nan 0.000 0.427 144 V N 1.047 120.986 119.914 0.042 0.000 2.577 144 V HA 0.727 4.850 4.120 0.006 0.000 0.303 144 V C 0.391 176.520 176.094 0.058 0.000 1.042 144 V CA -0.359 61.953 62.300 0.019 0.000 0.872 144 V CB 0.529 32.335 31.823 -0.027 0.000 0.998 144 V HN 0.582 nan 8.190 nan 0.000 0.423 145 G N 4.664 113.500 108.800 0.060 0.000 2.601 145 G HA2 -0.201 3.762 3.960 0.006 0.000 0.252 145 G HA3 -0.201 3.762 3.960 0.006 0.000 0.252 145 G C -0.002 174.984 174.900 0.143 0.000 1.294 145 G CA 0.511 45.654 45.100 0.071 0.000 0.912 145 G HN 0.677 nan 8.290 nan 0.000 0.574 146 D N 1.179 121.659 120.400 0.133 0.000 2.398 146 D HA 0.248 4.891 4.640 0.006 0.000 0.210 146 D C 1.061 177.506 176.300 0.242 0.000 1.094 146 D CA 0.666 54.790 54.000 0.207 0.000 0.839 146 D CB 0.513 41.382 40.800 0.114 0.000 0.963 146 D HN 0.513 nan 8.370 nan 0.000 0.506 147 Q N 0.081 119.884 119.800 0.005 0.000 2.423 147 Q HA 0.420 4.763 4.340 0.006 0.000 0.278 147 Q C -0.518 174.946 176.000 -0.894 0.000 1.097 147 Q CA -0.937 54.635 55.803 -0.386 0.000 0.809 147 Q CB 2.951 31.569 28.738 -0.200 0.000 1.391 147 Q HN 0.067 nan 8.270 nan 0.000 0.428 148 I N 1.705 121.434 120.570 -1.401 0.000 2.692 148 I HA 0.039 4.212 4.170 0.006 0.000 0.284 148 I C -0.123 175.692 176.117 -0.503 0.000 1.159 148 I CA 0.644 61.222 61.300 -1.203 0.000 1.423 148 I CB 0.541 37.962 38.000 -0.965 0.000 1.380 148 I HN 0.769 nan 8.210 nan 0.000 0.580 149 S N 5.198 120.663 115.700 -0.392 0.000 2.709 149 S HA 0.367 4.841 4.470 0.006 0.000 0.302 149 S C 0.586 175.066 174.600 -0.200 0.000 1.127 149 S CA -0.692 57.350 58.200 -0.264 0.000 0.905 149 S CB 1.165 64.153 63.200 -0.353 0.000 1.151 149 S HN 0.634 nan 8.310 nan 0.000 0.510 150 F N 0.029 119.912 119.950 -0.111 0.000 2.269 150 F HA 0.206 4.736 4.527 0.005 0.000 0.301 150 F C 2.254 178.023 175.800 -0.051 0.000 1.082 150 F CA 0.669 58.653 58.000 -0.028 0.000 1.360 150 F CB -1.110 37.779 39.000 -0.186 0.000 1.041 150 F HN 0.636 nan 8.300 nan 0.000 0.512 151 A N 0.857 123.174 122.820 -0.839 0.000 1.972 151 A HA -0.185 4.138 4.320 0.006 0.000 0.219 151 A C 2.042 179.494 177.584 -0.221 0.000 1.169 151 A CA 1.908 53.643 52.037 -0.504 0.000 0.635 151 A CB -0.985 17.669 19.000 -0.576 0.000 0.810 151 A HN 0.490 nan 8.150 nan 0.000 0.446 152 D N -1.167 119.096 120.400 -0.228 0.000 2.097 152 D HA -0.162 4.481 4.640 0.006 0.000 0.195 152 D C 1.698 177.887 176.300 -0.184 0.000 0.989 152 D CA 1.536 55.451 54.000 -0.142 0.000 0.827 152 D CB -0.300 40.349 40.800 -0.250 0.000 0.966 152 D HN 0.612 nan 8.370 nan 0.000 0.456 153 Y N 1.110 121.374 120.300 -0.060 0.000 2.181 153 Y HA -0.146 4.407 4.550 0.005 0.000 0.288 153 Y C 2.305 178.172 175.900 -0.054 0.000 1.146 153 Y CA 0.832 58.893 58.100 -0.065 0.000 1.164 153 Y CB -0.613 37.792 38.460 -0.092 0.000 0.982 153 Y HN -0.052 nan 8.280 nan 0.000 0.515 154 N N 0.429 119.182 118.700 0.089 0.000 2.106 154 N HA -0.148 4.595 4.740 0.006 0.000 0.188 154 N C 1.839 177.322 175.510 -0.044 0.000 1.029 154 N CA 0.963 54.029 53.050 0.026 0.000 0.848 154 N CB -0.529 37.976 38.487 0.030 0.000 1.007 154 N HN 0.282 nan 8.380 nan 0.000 0.423 155 L N 0.548 121.713 121.223 -0.096 0.000 2.012 155 L HA -0.067 4.277 4.340 0.006 0.000 0.210 155 L C 2.151 178.980 176.870 -0.069 0.000 1.073 155 L CA 1.383 56.109 54.840 -0.189 0.000 0.748 155 L CB -1.178 40.746 42.059 -0.225 0.000 0.891 155 L HN 0.265 nan 8.230 nan 0.000 0.431 156 L N -0.029 121.209 121.223 0.025 0.000 1.990 156 L HA -0.281 4.063 4.340 0.006 0.000 0.213 156 L C 2.227 179.113 176.870 0.027 0.000 1.072 156 L CA 2.452 57.307 54.840 0.025 0.000 0.755 156 L CB -1.100 40.933 42.059 -0.045 0.000 0.889 156 L HN 0.556 nan 8.230 nan 0.000 0.432 157 D N -1.169 119.253 120.400 0.037 0.000 2.104 157 D HA -0.256 4.387 4.640 0.006 0.000 0.194 157 D C 2.199 178.507 176.300 0.013 0.000 0.994 157 D CA 1.568 55.601 54.000 0.054 0.000 0.830 157 D CB -0.221 40.619 40.800 0.066 0.000 0.959 157 D HN 0.308 nan 8.370 nan 0.000 0.452 158 L N 0.134 121.341 121.223 -0.026 0.000 2.013 158 L HA -0.167 4.177 4.340 0.006 0.000 0.212 158 L C 2.209 179.116 176.870 0.062 0.000 1.073 158 L CA 1.619 56.445 54.840 -0.022 0.000 0.753 158 L CB -0.480 41.498 42.059 -0.136 0.000 0.890 158 L HN 0.219 nan 8.230 nan 0.000 0.432 159 L N -1.586 119.635 121.223 -0.003 0.000 2.056 159 L HA -0.228 4.115 4.340 0.006 0.000 0.207 159 L C 2.498 179.427 176.870 0.098 0.000 1.078 159 L CA 1.194 56.059 54.840 0.041 0.000 0.749 159 L CB -0.604 41.472 42.059 0.028 0.000 0.901 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 L N 0.250 121.519 121.223 0.077 0.000 2.017 160 L HA -0.231 4.113 4.340 0.006 0.000 0.208 160 L C 2.592 179.506 176.870 0.074 0.000 1.073 160 L CA 1.602 56.495 54.840 0.088 0.000 0.745 160 L CB -0.570 41.554 42.059 0.108 0.000 0.894 160 L HN 0.368 nan 8.230 nan 0.000 0.432 161 I N -3.377 117.202 120.570 0.014 0.000 2.546 161 I HA -0.225 3.948 4.170 0.006 0.000 0.255 161 I C 2.184 178.232 176.117 -0.115 0.000 1.163 161 I CA 1.403 62.649 61.300 -0.091 0.000 1.457 161 I CB -0.584 37.234 38.000 -0.302 0.000 1.092 161 I HN 0.195 nan 8.210 nan 0.000 0.434 162 H N 1.374 120.431 119.070 -0.023 0.000 2.428 162 H HA 0.016 4.575 4.556 0.005 0.000 0.296 162 H C 2.060 177.459 175.328 0.118 0.000 1.062 162 H CA 1.596 57.695 56.048 0.085 0.000 1.350 162 H CB 0.071 29.884 29.762 0.086 0.000 1.403 162 H HN 0.446 nan 8.280 nan 0.000 0.533 163 E N -0.074 120.236 120.200 0.184 0.000 2.204 163 E HA -0.115 4.238 4.350 0.006 0.000 0.194 163 E C 2.020 178.690 176.600 0.117 0.000 0.989 163 E CA 0.959 57.446 56.400 0.144 0.000 0.824 163 E CB 0.184 29.954 29.700 0.118 0.000 0.756 163 E HN 0.255 nan 8.360 nan 0.000 0.477 164 V N 1.214 121.189 119.914 0.102 0.000 2.323 164 V HA -0.223 3.900 4.120 0.006 0.000 0.244 164 V C 2.272 178.432 176.094 0.110 0.000 1.041 164 V CA 1.254 63.608 62.300 0.091 0.000 1.025 164 V CB -0.340 31.528 31.823 0.074 0.000 0.656 164 V HN 0.220 nan 8.190 nan 0.000 0.451 165 L N 0.536 121.836 121.223 0.130 0.000 2.046 165 L HA 0.113 4.456 4.340 0.006 0.000 0.208 165 L C 1.292 178.254 176.870 0.154 0.000 1.077 165 L CA 2.184 57.118 54.840 0.157 0.000 0.747 165 L CB -0.338 41.823 42.059 0.171 0.000 0.896 165 L HN 0.250 nan 8.230 nan 0.000 0.432 166 A N -0.541 122.382 122.820 0.171 0.000 3.082 166 A HA 0.582 4.905 4.320 0.006 0.000 0.328 166 A C -2.550 175.118 177.584 0.140 0.000 1.089 166 A CA -1.165 50.969 52.037 0.162 0.000 0.802 166 A CB -0.287 18.840 19.000 0.212 0.000 1.138 166 A HN 0.087 nan 8.150 nan 0.000 0.474 167 P HA 0.243 nan 4.420 nan 0.000 0.262 167 P C 1.220 178.572 177.300 0.086 0.000 1.182 167 P CA 2.309 65.465 63.100 0.092 0.000 0.761 167 P CB 0.729 32.473 31.700 0.072 0.000 0.795 168 G N 2.343 111.195 108.800 0.086 0.000 2.175 168 G HA2 -0.355 3.608 3.960 0.006 0.000 0.244 168 G HA3 -0.355 3.608 3.960 0.006 0.000 0.244 168 G C 1.128 176.083 174.900 0.093 0.000 0.982 168 G CA 0.147 45.291 45.100 0.073 0.000 0.641 168 G HN 0.700 nan 8.290 nan 0.000 0.527 169 C N -0.253 119.128 119.300 0.135 0.000 2.422 169 C HA 0.429 4.892 4.460 0.006 0.000 0.286 169 C C 2.315 177.455 174.990 0.251 0.000 1.412 169 C CA 1.088 60.215 59.018 0.181 0.000 1.786 169 C CB -1.132 26.737 27.740 0.216 0.000 1.835 169 C HN 0.455 nan 8.230 nan 0.000 0.533 170 L N 0.667 122.020 121.223 0.216 0.000 2.607 170 L HA 0.155 4.498 4.340 0.006 0.000 0.228 170 L C 1.630 178.598 176.870 0.163 0.000 1.123 170 L CA 0.240 55.251 54.840 0.285 0.000 0.890 170 L CB -0.517 41.668 42.059 0.210 0.000 1.103 170 L HN 0.175 nan 8.230 nan 0.000 0.468 171 D N 1.567 122.002 120.400 0.059 0.000 2.178 171 D HA -0.141 4.502 4.640 0.006 0.000 0.201 171 D C 2.101 178.342 176.300 -0.100 0.000 0.980 171 D CA 1.359 55.355 54.000 -0.007 0.000 0.842 171 D CB 0.246 41.037 40.800 -0.014 0.000 0.948 171 D HN 0.298 nan 8.370 nan 0.000 0.472 172 A N -0.471 122.181 122.820 -0.279 0.000 2.238 172 A HA 0.067 4.390 4.320 0.006 0.000 0.208 172 A C 0.091 177.311 177.584 -0.607 0.000 1.177 172 A CA 0.050 51.781 52.037 -0.510 0.000 0.804 172 A CB -0.231 18.328 19.000 -0.735 0.000 0.823 172 A HN 0.045 nan 8.150 nan 0.000 0.482 173 F N 0.075 120.031 119.950 0.010 0.000 2.451 173 F HA 0.334 4.864 4.527 0.006 0.000 0.367 173 F C -1.699 174.106 175.800 0.008 0.000 1.100 173 F CA -2.585 55.419 58.000 0.006 0.000 1.171 173 F CB 1.386 40.392 39.000 0.010 0.000 1.405 173 F HN 0.010 nan 8.300 nan 0.000 0.482 174 P HA -0.136 nan 4.420 nan 0.000 0.217 174 P C 1.595 178.947 177.300 0.086 0.000 1.150 174 P CA 1.371 64.520 63.100 0.083 0.000 0.832 174 P CB 0.620 32.347 31.700 0.044 0.000 0.787 175 L N -1.073 120.202 121.223 0.085 0.000 2.056 175 L HA -0.105 4.238 4.340 0.006 0.000 0.207 175 L C 2.891 179.799 176.870 0.063 0.000 1.078 175 L CA 1.143 56.013 54.840 0.050 0.000 0.749 175 L CB -1.086 40.978 42.059 0.008 0.000 0.901 175 L HN -0.112 nan 8.230 nan 0.000 0.433 176 L N -0.775 120.488 121.223 0.067 0.000 2.046 176 L HA -0.202 4.142 4.340 0.006 0.000 0.208 176 L C 2.784 179.749 176.870 0.158 0.000 1.077 176 L CA 1.084 55.966 54.840 0.069 0.000 0.747 176 L CB -0.464 41.614 42.059 0.031 0.000 0.896 176 L HN 0.209 nan 8.230 nan 0.000 0.432 177 S N -0.122 115.665 115.700 0.144 0.000 2.353 177 S HA -0.204 4.269 4.470 0.006 0.000 0.222 177 S C 2.161 176.818 174.600 0.096 0.000 1.035 177 S CA 1.371 59.641 58.200 0.118 0.000 1.025 177 S CB -0.328 62.931 63.200 0.098 0.000 0.902 177 S HN 0.514 nan 8.310 nan 0.000 0.440 178 A N 0.200 123.072 122.820 0.088 0.000 1.933 178 A HA -0.112 4.211 4.320 0.006 0.000 0.218 178 A C 1.949 179.575 177.584 0.069 0.000 1.175 178 A CA 1.570 53.642 52.037 0.058 0.000 0.628 178 A CB -0.883 18.141 19.000 0.040 0.000 0.814 178 A HN 0.633 nan 8.150 nan 0.000 0.444 179 Y N 0.476 120.749 120.300 -0.045 0.000 2.200 179 Y HA -0.165 4.388 4.550 0.005 0.000 0.290 179 Y C 2.271 178.136 175.900 -0.060 0.000 1.137 179 Y CA 1.942 59.997 58.100 -0.075 0.000 1.163 179 Y CB -0.314 38.103 38.460 -0.072 0.000 0.988 179 Y HN 0.058 nan 8.280 nan 0.000 0.518 180 V N 0.346 120.296 119.914 0.059 0.000 2.287 180 V HA -0.301 3.823 4.120 0.006 0.000 0.248 180 V C 2.610 178.657 176.094 -0.078 0.000 1.053 180 V CA 2.062 64.340 62.300 -0.037 0.000 1.027 180 V CB -1.570 30.288 31.823 0.059 0.000 0.646 180 V HN 0.650 nan 8.190 nan 0.000 0.447 181 G N -0.657 108.123 108.800 -0.034 0.000 2.421 181 G HA2 -0.296 3.667 3.960 0.006 0.000 0.216 181 G HA3 -0.296 3.667 3.960 0.006 0.000 0.216 181 G C 1.714 176.572 174.900 -0.070 0.000 1.171 181 G CA 0.980 46.058 45.100 -0.037 0.000 0.775 181 G HN 0.433 nan 8.290 nan 0.000 0.543 182 R N -0.575 119.866 120.500 -0.099 0.000 2.070 182 R HA -0.009 4.334 4.340 0.006 0.000 0.233 182 R C 2.497 178.701 176.300 -0.160 0.000 1.137 182 R CA 1.203 57.227 56.100 -0.127 0.000 0.945 182 R CB -0.365 29.844 30.300 -0.151 0.000 0.845 182 R HN 0.300 nan 8.270 nan 0.000 0.430 183 L N 0.371 121.438 121.223 -0.260 0.000 2.093 183 L HA -0.055 4.288 4.340 0.006 0.000 0.208 183 L C 2.330 179.123 176.870 -0.129 0.000 1.085 183 L CA 1.542 56.237 54.840 -0.241 0.000 0.755 183 L CB -0.465 41.327 42.059 -0.445 0.000 0.904 183 L HN 0.103 nan 8.230 nan 0.000 0.435 184 S N -0.736 114.894 115.700 -0.118 0.000 2.474 184 S HA -0.050 4.423 4.470 0.006 0.000 0.235 184 S C 1.946 176.524 174.600 -0.036 0.000 0.997 184 S CA 0.880 59.042 58.200 -0.063 0.000 0.949 184 S CB -0.223 62.945 63.200 -0.053 0.000 0.766 184 S HN 0.471 nan 8.310 nan 0.000 0.517 185 A N 1.065 123.862 122.820 -0.039 0.000 2.218 185 A HA 0.197 4.520 4.320 0.006 0.000 0.209 185 A C 0.841 178.421 177.584 -0.005 0.000 1.168 185 A CA -0.186 51.838 52.037 -0.020 0.000 0.804 185 A CB -0.041 18.945 19.000 -0.025 0.000 0.834 185 A HN 0.329 nan 8.150 nan 0.000 0.482 186 R N 0.613 121.113 120.500 -0.001 0.000 2.502 186 R HA 0.100 4.443 4.340 0.006 0.000 0.292 186 R C -1.790 174.531 176.300 0.036 0.000 0.998 186 R CA -1.012 55.103 56.100 0.025 0.000 1.056 186 R CB 0.155 30.483 30.300 0.046 0.000 0.939 186 R HN 0.156 nan 8.270 nan 0.000 0.411 187 P HA -0.226 nan 4.420 nan 0.000 0.215 187 P C 0.419 177.751 177.300 0.052 0.000 1.157 187 P CA 1.482 64.604 63.100 0.037 0.000 0.874 187 P CB 0.227 31.947 31.700 0.034 0.000 0.790 188 K N -1.235 119.201 120.400 0.061 0.000 2.097 188 K HA -0.101 4.222 4.320 0.006 0.000 0.205 188 K C 1.974 178.639 176.600 0.109 0.000 1.050 188 K CA 0.884 57.218 56.287 0.079 0.000 0.938 188 K CB -0.786 31.754 32.500 0.067 0.000 0.718 188 K HN 0.048 nan 8.250 nan 0.000 0.442 189 L N 2.057 123.337 121.223 0.096 0.000 2.056 189 L HA -0.131 4.213 4.340 0.006 0.000 0.207 189 L C 2.217 179.146 176.870 0.098 0.000 1.078 189 L CA 1.778 56.688 54.840 0.116 0.000 0.749 189 L CB -0.438 41.681 42.059 0.101 0.000 0.901 189 L HN 0.019 nan 8.230 nan 0.000 0.433 190 K N -0.635 119.797 120.400 0.054 0.000 2.032 190 K HA -0.202 4.121 4.320 0.006 0.000 0.209 190 K C 1.982 178.598 176.600 0.026 0.000 1.048 190 K CA 1.534 57.834 56.287 0.021 0.000 0.927 190 K CB -0.253 32.256 32.500 0.015 0.000 0.712 190 K HN 0.410 nan 8.250 nan 0.000 0.441 191 A N 0.802 123.657 122.820 0.058 0.000 1.908 191 A HA -0.195 4.128 4.320 0.006 0.000 0.218 191 A C 2.027 179.662 177.584 0.085 0.000 1.181 191 A CA 1.591 53.667 52.037 0.065 0.000 0.627 191 A CB -0.874 18.174 19.000 0.081 0.000 0.818 191 A HN 0.552 nan 8.150 nan 0.000 0.445 192 F N 0.451 120.397 119.950 -0.006 0.000 2.134 192 F HA -0.086 4.444 4.527 0.005 0.000 0.299 192 F C 1.843 177.599 175.800 -0.073 0.000 1.097 192 F CA 1.640 59.641 58.000 0.002 0.000 1.264 192 F CB -0.260 38.759 39.000 0.032 0.000 1.001 192 F HN 0.127 nan 8.300 nan 0.000 0.479 193 L N -0.189 120.885 121.223 -0.249 0.000 2.201 193 L HA -0.120 4.223 4.340 0.006 0.000 0.212 193 L C 2.564 179.288 176.870 -0.242 0.000 1.105 193 L CA 0.971 55.483 54.840 -0.547 0.000 0.775 193 L CB -0.931 40.892 42.059 -0.393 0.000 0.913 193 L HN 0.251 nan 8.230 nan 0.000 0.440 194 A N -0.575 122.172 122.820 -0.122 0.000 2.123 194 A HA 0.012 4.335 4.320 0.006 0.000 0.214 194 A C 1.408 178.968 177.584 -0.039 0.000 1.152 194 A CA 0.523 52.534 52.037 -0.043 0.000 0.728 194 A CB -0.289 18.700 19.000 -0.020 0.000 0.814 194 A HN 0.416 nan 8.150 nan 0.000 0.464 195 S N -0.179 115.464 115.700 -0.094 0.000 2.592 195 S HA 0.324 4.797 4.470 0.006 0.000 0.271 195 S C -1.445 173.118 174.600 -0.062 0.000 1.326 195 S CA -0.835 57.319 58.200 -0.077 0.000 1.024 195 S CB 0.943 64.089 63.200 -0.091 0.000 0.921 195 S HN 0.135 nan 8.310 nan 0.000 0.527 196 P HA -0.129 nan 4.420 nan 0.000 0.218 196 P C 1.270 178.552 177.300 -0.030 0.000 1.149 196 P CA 1.197 64.282 63.100 -0.025 0.000 0.817 196 P CB -0.009 31.682 31.700 -0.015 0.000 0.785 197 E N -1.383 118.798 120.200 -0.031 0.000 2.130 197 E HA -0.245 4.108 4.350 0.006 0.000 0.196 197 E C 1.833 178.428 176.600 -0.007 0.000 0.998 197 E CA 1.115 57.518 56.400 0.005 0.000 0.806 197 E CB -0.336 29.393 29.700 0.049 0.000 0.738 197 E HN 0.254 nan 8.360 nan 0.000 0.459 198 Y N -0.655 119.469 120.300 -0.294 0.000 2.314 198 Y HA 0.005 4.558 4.550 0.006 0.000 0.294 198 Y C 1.999 177.814 175.900 -0.141 0.000 1.139 198 Y CA 0.829 58.749 58.100 -0.300 0.000 1.162 198 Y CB -0.142 37.924 38.460 -0.657 0.000 1.121 198 Y HN -0.142 nan 8.280 nan 0.000 0.529 199 V N 1.393 121.297 119.914 -0.016 0.000 2.407 199 V HA -0.332 3.792 4.120 0.006 0.000 0.248 199 V C 1.109 177.140 176.094 -0.104 0.000 1.055 199 V CA 2.442 64.714 62.300 -0.046 0.000 1.049 199 V CB -0.835 31.008 31.823 0.034 0.000 0.662 199 V HN 0.473 nan 8.190 nan 0.000 0.455 200 N N -0.397 118.256 118.700 -0.077 0.000 2.383 200 N HA 0.198 4.941 4.740 0.006 0.000 0.192 200 N C 0.043 175.513 175.510 -0.066 0.000 1.141 200 N CA -0.169 52.846 53.050 -0.059 0.000 0.851 200 N CB 0.153 38.621 38.487 -0.032 0.000 0.976 200 N HN 0.386 nan 8.380 nan 0.000 0.465 201 L N 2.034 123.195 121.223 -0.104 0.000 2.334 201 L HA 0.423 4.767 4.340 0.006 0.000 0.277 201 L C -2.003 174.801 176.870 -0.111 0.000 1.075 201 L CA -1.973 52.815 54.840 -0.086 0.000 0.804 201 L CB 0.829 42.847 42.059 -0.067 0.000 1.174 201 L HN -0.124 nan 8.230 nan 0.000 0.438 202 P HA 0.193 nan 4.420 nan 0.000 0.276 202 P C 0.815 178.078 177.300 -0.062 0.000 1.244 202 P CA -0.372 62.684 63.100 -0.072 0.000 0.801 202 P CB 1.405 33.068 31.700 -0.061 0.000 1.006 203 I N -0.116 120.423 120.570 -0.051 0.000 2.179 203 I HA -0.147 4.026 4.170 0.006 0.000 0.242 203 I C 1.031 177.173 176.117 0.041 0.000 1.088 203 I CA 1.513 62.810 61.300 -0.006 0.000 1.357 203 I CB -0.350 37.668 38.000 0.031 0.000 1.051 203 I HN 0.373 nan 8.210 nan 0.000 0.409 204 N N 0.001 118.707 118.700 0.009 0.000 2.328 204 N HA 0.238 4.981 4.740 0.006 0.000 0.299 204 N C 0.617 176.087 175.510 -0.068 0.000 1.179 204 N CA -0.073 52.972 53.050 -0.007 0.000 0.793 204 N CB 1.548 40.019 38.487 -0.027 0.000 1.366 204 N HN 0.000 nan 8.380 nan 0.000 0.493 205 G N 0.232 108.970 108.800 -0.104 0.000 2.484 205 G HA2 -0.204 3.759 3.960 0.006 0.000 0.218 205 G HA3 -0.204 3.759 3.960 0.006 0.000 0.218 205 G C 0.900 175.711 174.900 -0.148 0.000 1.130 205 G CA 0.429 45.434 45.100 -0.157 0.000 0.784 205 G HN 0.658 nan 8.290 nan 0.000 0.543 206 N N -0.192 118.423 118.700 -0.142 0.000 2.270 206 N HA 0.195 4.938 4.740 0.006 0.000 0.198 206 N C 1.478 176.898 175.510 -0.150 0.000 1.117 206 N CA 0.454 53.419 53.050 -0.142 0.000 0.845 206 N CB -0.124 38.276 38.487 -0.145 0.000 0.980 206 N HN 0.343 nan 8.380 nan 0.000 0.486 207 G N 0.040 108.756 108.800 -0.140 0.000 2.168 207 G HA2 -0.334 3.629 3.960 0.006 0.000 0.263 207 G HA3 -0.334 3.629 3.960 0.006 0.000 0.263 207 G C -0.283 174.503 174.900 -0.190 0.000 0.977 207 G CA 0.583 45.601 45.100 -0.137 0.000 0.659 207 G HN 0.527 nan 8.290 nan 0.000 0.533 208 K N 0.303 120.542 120.400 -0.268 0.000 2.098 208 K HA 0.646 4.970 4.320 0.006 0.000 0.258 208 K C 0.527 176.945 176.600 -0.303 0.000 0.973 208 K CA -0.259 55.761 56.287 -0.445 0.000 0.898 208 K CB 1.077 33.108 32.500 -0.782 0.000 1.057 208 K HN 0.658 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.648 119.800 -0.253 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 209 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481