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 2jf2_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMIDKSAFV HPTAIVEEGA SIGANAHIGP FCIVGPHVEI GEGTVLKSHV DATA SEQUENCE VVNGHTKIGR DNEIYQFASI GEVNQDLKYA GEPTRVEIGD RNRIRESVTI DATA SEQUENCE HRGTVQGGGL TKVGSDNLLM INAHIAHDCT VGNRCILANN ATLAGHVSVD DATA SEQUENCE DFAIIGGMTA VHQFCIIGAH VMVGGCSGVA QDVPPYVIAQ GNHATPFGVN DATA SEQUENCE IEGLKRRGFS REAITAIRNA YKLIYRSGKT LDEVKPEIAE LAETYPEVKA DATA SEQUENCE FTDFFARSTR GLIR 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 3.627 3.960 -0.555 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 0 S N 0.975 116.679 115.700 0.006 0.000 3.237 0 S HA -0.132 4.005 4.470 -0.555 0.000 0.280 0 S C 0.215 174.806 174.600 -0.015 0.000 0.625 0 S CA 1.852 60.049 58.200 -0.006 0.000 1.313 0 S CB -1.606 61.593 63.200 -0.003 0.000 0.748 0 S HN 1.038 nan 8.310 nan 0.000 0.357 1 M N -1.924 117.667 119.600 -0.015 0.000 2.593 1 M HA 0.715 4.862 4.480 -0.555 0.000 0.290 1 M C -0.869 175.417 176.300 -0.025 0.000 1.244 1 M CA -0.842 54.446 55.300 -0.021 0.000 0.857 1 M CB 1.181 33.770 32.600 -0.017 0.000 1.738 1 M HN -0.047 nan 8.290 nan 0.000 0.461 2 I N 1.749 122.299 120.570 -0.033 0.000 2.312 2 I HA 0.188 4.025 4.170 -0.555 0.000 0.291 2 I C 0.056 176.155 176.117 -0.029 0.000 1.031 2 I CA -0.395 60.882 61.300 -0.038 0.000 1.293 2 I CB 0.593 38.558 38.000 -0.059 0.000 1.403 2 I HN 0.752 nan 8.210 nan 0.000 0.484 3 D N 6.387 126.776 120.400 -0.018 0.000 2.506 3 D HA -0.082 4.225 4.640 -0.555 0.000 0.234 3 D C 1.164 177.457 176.300 -0.011 0.000 1.143 3 D CA 0.202 54.196 54.000 -0.010 0.000 0.871 3 D CB 1.141 41.941 40.800 -0.001 0.000 1.190 3 D HN 0.640 nan 8.370 nan 0.000 0.459 4 K N 0.499 120.894 120.400 -0.008 0.000 2.209 4 K HA -0.146 3.841 4.320 -0.555 0.000 0.204 4 K C 1.516 178.119 176.600 0.005 0.000 1.048 4 K CA 1.456 57.739 56.287 -0.008 0.000 0.940 4 K CB -0.082 32.414 32.500 -0.006 0.000 0.729 4 K HN 0.240 nan 8.250 nan 0.000 0.451 5 S N -0.138 115.570 115.700 0.014 0.000 2.575 5 S HA 0.317 4.454 4.470 -0.555 0.000 0.215 5 S C 0.762 175.392 174.600 0.050 0.000 0.966 5 S CA -0.434 57.784 58.200 0.030 0.000 0.911 5 S CB 0.078 63.293 63.200 0.025 0.000 0.780 5 S HN 0.402 nan 8.310 nan 0.000 0.514 6 A N 1.673 124.514 122.820 0.035 0.000 2.371 6 A HA 0.607 4.594 4.320 -0.555 0.000 0.257 6 A C -0.604 177.019 177.584 0.066 0.000 1.089 6 A CA -0.518 51.548 52.037 0.048 0.000 0.794 6 A CB -0.004 19.000 19.000 0.006 0.000 1.029 6 A HN 0.583 nan 8.150 nan 0.000 0.488 7 F N 2.828 122.734 119.950 -0.072 0.000 2.427 7 F HA 0.581 4.772 4.527 -0.559 0.000 0.346 7 F C -0.692 174.974 175.800 -0.222 0.000 1.120 7 F CA -0.555 57.363 58.000 -0.137 0.000 1.033 7 F CB 1.559 40.481 39.000 -0.129 0.000 1.126 7 F HN 0.283 nan 8.300 nan 0.000 0.462 8 V N 6.311 125.677 119.914 -0.914 0.000 2.407 8 V HA 0.177 3.964 4.120 -0.555 0.000 0.291 8 V C -0.034 175.424 176.094 -1.061 0.000 1.018 8 V CA -0.819 61.043 62.300 -0.730 0.000 0.842 8 V CB 0.994 32.585 31.823 -0.387 0.000 0.996 8 V HN 0.731 nan 8.190 nan 0.000 0.426 9 H N 7.070 125.625 119.070 -0.859 0.000 2.972 9 H HA 0.063 4.290 4.556 -0.548 0.000 0.343 9 H C -1.670 173.419 175.328 -0.399 0.000 1.054 9 H CA -0.796 54.925 56.048 -0.545 0.000 1.412 9 H CB 1.944 31.577 29.762 -0.215 0.000 1.385 9 H HN 0.376 nan 8.280 nan 0.000 0.600 10 P HA -0.153 nan 4.420 nan 0.000 0.217 10 P C 1.328 178.555 177.300 -0.121 0.000 1.148 10 P CA 2.125 65.034 63.100 -0.317 0.000 0.828 10 P CB 0.065 31.567 31.700 -0.330 0.000 0.783 11 T N -4.218 110.362 114.554 0.042 0.000 3.088 11 T HA 0.296 4.313 4.350 -0.555 0.000 0.259 11 T C 0.929 175.597 174.700 -0.052 0.000 1.122 11 T CA 0.040 62.132 62.100 -0.013 0.000 1.095 11 T CB -0.622 68.108 68.868 -0.229 0.000 0.930 11 T HN 0.027 nan 8.240 nan 0.000 0.508 12 A N 1.377 124.150 122.820 -0.078 0.000 2.386 12 A HA 0.630 4.617 4.320 -0.555 0.000 0.248 12 A C 0.092 177.641 177.584 -0.058 0.000 1.082 12 A CA -0.575 51.414 52.037 -0.079 0.000 0.789 12 A CB -0.086 18.849 19.000 -0.109 0.000 1.025 12 A HN 0.605 nan 8.150 nan 0.000 0.490 13 I N 2.459 123.008 120.570 -0.035 0.000 2.428 13 I HA 0.230 4.067 4.170 -0.555 0.000 0.279 13 I C -0.900 175.190 176.117 -0.044 0.000 1.040 13 I CA -0.417 60.863 61.300 -0.032 0.000 1.171 13 I CB 1.398 39.395 38.000 -0.005 0.000 1.312 13 I HN 0.212 nan 8.210 nan 0.000 0.470 14 V N 5.715 125.591 119.914 -0.064 0.000 2.318 14 V HA 0.205 3.992 4.120 -0.555 0.000 0.271 14 V C 0.424 176.477 176.094 -0.069 0.000 1.030 14 V CA -0.565 61.694 62.300 -0.068 0.000 0.844 14 V CB 1.319 33.092 31.823 -0.083 0.000 1.015 14 V HN 0.695 nan 8.190 nan 0.000 0.460 15 E N 2.965 123.122 120.200 -0.072 0.000 2.373 15 E HA 0.136 4.153 4.350 -0.555 0.000 0.267 15 E C 0.126 176.673 176.600 -0.088 0.000 1.032 15 E CA -0.535 55.818 56.400 -0.080 0.000 0.889 15 E CB 0.802 30.445 29.700 -0.095 0.000 0.984 15 E HN 0.722 nan 8.360 nan 0.000 0.425 16 E N 2.060 122.213 120.200 -0.078 0.000 2.465 16 E HA 0.063 4.080 4.350 -0.555 0.000 0.260 16 E C 0.526 177.074 176.600 -0.088 0.000 0.980 16 E CA 1.646 58.004 56.400 -0.071 0.000 0.927 16 E CB 0.284 29.951 29.700 -0.055 0.000 0.934 16 E HN 0.692 nan 8.360 nan 0.000 0.459 17 G N 2.563 111.320 108.800 -0.072 0.000 2.278 17 G HA2 -0.192 3.435 3.960 -0.555 0.000 0.210 17 G HA3 -0.192 3.435 3.960 -0.555 0.000 0.210 17 G C 0.376 175.236 174.900 -0.067 0.000 1.000 17 G CA -0.049 45.009 45.100 -0.070 0.000 0.635 17 G HN 0.977 nan 8.290 nan 0.000 0.495 18 A N 0.471 123.243 122.820 -0.080 0.000 2.462 18 A HA 0.637 4.624 4.320 -0.555 0.000 0.243 18 A C 0.640 178.202 177.584 -0.037 0.000 1.076 18 A CA 1.192 53.192 52.037 -0.061 0.000 0.773 18 A CB 0.373 19.333 19.000 -0.067 0.000 1.010 18 A HN 1.093 nan 8.150 nan 0.000 0.493 19 S N 1.337 117.025 115.700 -0.021 0.000 2.437 19 S HA 0.619 4.756 4.470 -0.555 0.000 0.305 19 S C -0.461 174.132 174.600 -0.012 0.000 1.109 19 S CA -0.227 57.966 58.200 -0.012 0.000 1.099 19 S CB 0.471 63.672 63.200 0.002 0.000 1.004 19 S HN 0.501 nan 8.310 nan 0.000 0.475 20 I N 2.513 123.074 120.570 -0.015 0.000 2.478 20 I HA 0.435 4.272 4.170 -0.555 0.000 0.287 20 I C 0.735 176.849 176.117 -0.005 0.000 1.042 20 I CA -0.706 60.587 61.300 -0.012 0.000 1.067 20 I CB 1.878 39.863 38.000 -0.026 0.000 1.233 20 I HN 0.711 nan 8.210 nan 0.000 0.431 21 G N 3.673 112.475 108.800 0.004 0.000 2.588 21 G HA2 0.601 4.228 3.960 -0.555 0.000 0.281 21 G HA3 0.601 4.228 3.960 -0.555 0.000 0.281 21 G C -0.018 174.890 174.900 0.013 0.000 1.236 21 G CA -0.500 44.604 45.100 0.007 0.000 0.969 21 G HN 0.762 nan 8.290 nan 0.000 0.504 22 A N 0.008 122.835 122.820 0.013 0.000 2.540 22 A HA 0.321 4.308 4.320 -0.555 0.000 0.239 22 A C 1.149 178.749 177.584 0.026 0.000 1.061 22 A CA 0.373 52.420 52.037 0.018 0.000 0.758 22 A CB -0.189 18.819 19.000 0.013 0.000 0.991 22 A HN 0.975 nan 8.150 nan 0.000 0.502 23 N N -1.332 117.390 118.700 0.037 0.000 2.713 23 N HA -0.216 4.190 4.740 -0.555 0.000 0.251 23 N C 0.382 175.932 175.510 0.068 0.000 1.117 23 N CA 1.170 54.251 53.050 0.051 0.000 0.770 23 N CB -1.552 36.954 38.487 0.031 0.000 1.137 23 N HN 1.157 nan 8.380 nan 0.000 0.566 24 A N -0.108 122.752 122.820 0.067 0.000 2.346 24 A HA 0.443 4.430 4.320 -0.555 0.000 0.252 24 A C 0.154 177.833 177.584 0.158 0.000 1.089 24 A CA 0.195 52.282 52.037 0.084 0.000 0.797 24 A CB 0.403 19.431 19.000 0.048 0.000 1.047 24 A HN 0.473 nan 8.150 nan 0.000 0.494 25 H N 0.111 119.217 119.070 0.060 0.000 3.018 25 H HA 0.479 4.700 4.556 -0.559 0.000 0.334 25 H C -1.528 173.860 175.328 0.102 0.000 0.983 25 H CA -0.716 55.411 56.048 0.131 0.000 1.363 25 H CB 0.624 30.418 29.762 0.053 0.000 1.668 25 H HN 0.379 nan 8.280 nan 0.000 0.513 26 I N 5.102 125.615 120.570 -0.096 0.000 2.307 26 I HA 0.321 4.158 4.170 -0.555 0.000 0.289 26 I C 1.279 177.331 176.117 -0.107 0.000 1.021 26 I CA -0.133 61.123 61.300 -0.073 0.000 1.224 26 I CB 0.574 38.514 38.000 -0.101 0.000 1.376 26 I HN 0.774 nan 8.210 nan 0.000 0.470 27 G N 7.727 116.530 108.800 0.005 0.000 2.563 27 G HA2 0.494 4.120 3.960 -0.555 0.000 0.283 27 G HA3 0.494 4.120 3.960 -0.555 0.000 0.283 27 G C -2.701 172.065 174.900 -0.223 0.000 1.309 27 G CA -1.094 44.007 45.100 0.002 0.000 1.022 27 G HN 0.338 nan 8.290 nan 0.000 0.501 28 P HA 0.143 nan 4.420 nan 0.000 0.266 28 P C -0.426 176.411 177.300 -0.772 0.000 1.195 28 P CA 0.156 62.594 63.100 -1.103 0.000 0.768 28 P CB 0.008 30.786 31.700 -1.537 0.000 0.838 29 F N -1.613 118.192 119.950 -0.242 0.000 3.034 29 F HA -0.241 3.953 4.527 -0.555 0.000 0.286 29 F C 0.508 176.233 175.800 -0.125 0.000 0.804 29 F CA -0.227 57.659 58.000 -0.191 0.000 1.161 29 F CB -2.772 36.042 39.000 -0.310 0.000 1.317 29 F HN 0.206 nan 8.300 nan 0.000 0.453 30 C N 2.321 121.606 119.300 -0.024 0.000 2.534 30 C HA 0.659 4.786 4.460 -0.555 0.000 0.385 30 C C 0.884 175.885 174.990 0.018 0.000 1.264 30 C CA -0.736 58.285 59.018 0.004 0.000 2.342 30 C CB 0.699 28.420 27.740 -0.032 0.000 2.564 30 C HN 0.221 nan 8.230 nan 0.000 0.603 31 I N 2.916 123.505 120.570 0.031 0.000 2.436 31 I HA 0.470 4.307 4.170 -0.555 0.000 0.289 31 I C -0.493 175.628 176.117 0.005 0.000 1.010 31 I CA -0.292 61.019 61.300 0.020 0.000 1.098 31 I CB 1.348 39.370 38.000 0.038 0.000 1.266 31 I HN 0.282 nan 8.210 nan 0.000 0.434 32 V N 4.864 124.769 119.914 -0.016 0.000 2.482 32 V HA 0.575 4.362 4.120 -0.555 0.000 0.295 32 V C 0.694 176.761 176.094 -0.046 0.000 1.026 32 V CA -0.616 61.669 62.300 -0.026 0.000 0.856 32 V CB 1.761 33.563 31.823 -0.034 0.000 1.001 32 V HN 0.936 nan 8.190 nan 0.000 0.424 33 G N 4.839 113.609 108.800 -0.050 0.000 2.634 33 G HA2 0.405 4.032 3.960 -0.555 0.000 0.255 33 G HA3 0.405 4.032 3.960 -0.555 0.000 0.255 33 G C -1.230 173.575 174.900 -0.158 0.000 1.205 33 G CA -0.875 44.170 45.100 -0.093 0.000 0.884 33 G HN 0.566 nan 8.290 nan 0.000 0.549 34 P HA -0.002 nan 4.420 nan 0.000 0.236 34 P C 0.334 177.380 177.300 -0.423 0.000 1.177 34 P CA 1.069 63.945 63.100 -0.372 0.000 0.773 34 P CB 0.122 31.535 31.700 -0.478 0.000 0.878 35 H N -1.530 117.447 119.070 -0.154 0.000 2.505 35 H HA 0.242 4.465 4.556 -0.556 0.000 0.286 35 H C 0.197 175.450 175.328 -0.126 0.000 1.072 35 H CA -0.587 55.334 56.048 -0.211 0.000 1.141 35 H CB 0.239 29.638 29.762 -0.606 0.000 1.550 35 H HN -0.122 nan 8.280 nan 0.000 0.547 36 V N 1.548 121.448 119.914 -0.023 0.000 2.567 36 V HA 0.143 3.929 4.120 -0.555 0.000 0.289 36 V C 0.177 176.274 176.094 0.005 0.000 1.049 36 V CA -0.502 61.797 62.300 -0.002 0.000 0.969 36 V CB 1.747 33.560 31.823 -0.016 0.000 0.995 36 V HN 0.396 nan 8.190 nan 0.000 0.471 37 E N 4.476 124.687 120.200 0.018 0.000 2.199 37 E HA 0.597 4.614 4.350 -0.555 0.000 0.265 37 E C -1.252 175.355 176.600 0.012 0.000 0.882 37 E CA -0.465 55.944 56.400 0.015 0.000 0.759 37 E CB 2.515 32.230 29.700 0.026 0.000 1.148 37 E HN 0.518 nan 8.360 nan 0.000 0.412 38 I N 2.313 122.887 120.570 0.007 0.000 2.389 38 I HA 0.335 4.172 4.170 -0.555 0.000 0.288 38 I C 0.646 176.769 176.117 0.009 0.000 0.999 38 I CA -0.673 60.632 61.300 0.008 0.000 1.129 38 I CB 1.772 39.775 38.000 0.005 0.000 1.288 38 I HN 0.554 nan 8.210 nan 0.000 0.444 39 G N 4.043 112.850 108.800 0.011 0.000 2.599 39 G HA2 0.146 3.773 3.960 -0.555 0.000 0.264 39 G HA3 0.146 3.773 3.960 -0.555 0.000 0.264 39 G C -0.211 174.696 174.900 0.013 0.000 1.200 39 G CA -0.390 44.716 45.100 0.011 0.000 0.896 39 G HN 0.723 nan 8.290 nan 0.000 0.536 40 E N -0.508 119.699 120.200 0.012 0.000 2.529 40 E HA 0.263 4.280 4.350 -0.555 0.000 0.259 40 E C 1.472 178.080 176.600 0.014 0.000 0.966 40 E CA 0.976 57.384 56.400 0.014 0.000 0.937 40 E CB -0.115 29.592 29.700 0.011 0.000 0.923 40 E HN 1.105 nan 8.360 nan 0.000 0.468 41 G N 3.334 112.146 108.800 0.020 0.000 2.212 41 G HA2 -0.296 3.330 3.960 -0.555 0.000 0.266 41 G HA3 -0.296 3.330 3.960 -0.555 0.000 0.266 41 G C 0.449 175.359 174.900 0.016 0.000 0.978 41 G CA 0.478 45.588 45.100 0.017 0.000 0.632 41 G HN 0.636 nan 8.290 nan 0.000 0.537 42 T N 0.884 115.450 114.554 0.020 0.000 2.916 42 T HA 0.455 4.472 4.350 -0.555 0.000 0.303 42 T C 0.359 175.077 174.700 0.031 0.000 1.025 42 T CA 0.322 62.432 62.100 0.016 0.000 1.142 42 T CB 1.893 70.769 68.868 0.014 0.000 0.947 42 T HN 0.501 nan 8.240 nan 0.000 0.544 43 V N 5.108 125.026 119.914 0.006 0.000 2.448 43 V HA 0.397 4.184 4.120 -0.555 0.000 0.295 43 V C -0.631 175.450 176.094 -0.021 0.000 1.025 43 V CA -0.926 61.380 62.300 0.011 0.000 0.859 43 V CB 1.553 33.326 31.823 -0.085 0.000 0.988 43 V HN 0.571 nan 8.190 nan 0.000 0.431 44 L N 6.190 127.429 121.223 0.028 0.000 2.277 44 L HA 0.495 4.502 4.340 -0.555 0.000 0.284 44 L C 1.351 178.212 176.870 -0.015 0.000 1.028 44 L CA -0.056 54.777 54.840 -0.012 0.000 0.835 44 L CB 1.102 43.164 42.059 0.005 0.000 1.215 44 L HN 0.474 nan 8.230 nan 0.000 0.425 45 K N 1.480 121.801 120.400 -0.131 0.000 1.987 45 K HA -0.021 3.966 4.320 -0.555 0.000 0.216 45 K C 0.555 177.104 176.600 -0.085 0.000 1.051 45 K CA 1.337 57.527 56.287 -0.163 0.000 0.942 45 K CB -0.111 32.196 32.500 -0.321 0.000 0.722 45 K HN 0.769 nan 8.250 nan 0.000 0.444 46 S N -2.514 113.130 115.700 -0.094 0.000 2.611 46 S HA 0.310 4.447 4.470 -0.555 0.000 0.270 46 S C -0.865 173.703 174.600 -0.052 0.000 1.131 46 S CA -0.734 57.394 58.200 -0.120 0.000 0.826 46 S CB 1.018 64.150 63.200 -0.114 0.000 1.095 46 S HN 0.459 nan 8.310 nan 0.000 0.461 47 H N -1.750 117.333 119.070 0.021 0.000 2.713 47 H HA -0.090 4.158 4.556 -0.514 0.000 0.311 47 H C -0.388 174.942 175.328 0.003 0.000 1.175 47 H CA 0.815 56.890 56.048 0.044 0.000 1.143 47 H CB -2.031 27.697 29.762 -0.058 0.000 1.434 47 H HN 0.610 nan 8.280 nan 0.000 0.418 48 V N 0.721 120.687 119.914 0.085 0.000 2.483 48 V HA 0.421 4.208 4.120 -0.555 0.000 0.295 48 V C 0.427 176.570 176.094 0.081 0.000 1.035 48 V CA -0.823 61.520 62.300 0.073 0.000 0.896 48 V CB 2.223 34.064 31.823 0.030 0.000 0.986 48 V HN 0.105 nan 8.190 nan 0.000 0.447 49 V N 5.493 125.463 119.914 0.094 0.000 2.370 49 V HA 0.495 4.282 4.120 -0.555 0.000 0.283 49 V C -0.329 175.803 176.094 0.063 0.000 1.023 49 V CA -0.423 61.924 62.300 0.078 0.000 0.857 49 V CB 1.769 33.647 31.823 0.092 0.000 0.985 49 V HN 0.620 nan 8.190 nan 0.000 0.443 50 V N 5.860 125.799 119.914 0.042 0.000 2.483 50 V HA 0.664 4.450 4.120 -0.555 0.000 0.297 50 V C -0.321 175.786 176.094 0.022 0.000 1.027 50 V CA -0.554 61.766 62.300 0.034 0.000 0.855 50 V CB 1.670 33.507 31.823 0.023 0.000 0.995 50 V HN 1.092 nan 8.190 nan 0.000 0.424 51 N N 2.956 121.673 118.700 0.027 0.000 3.418 51 N HA 0.851 5.258 4.740 -0.555 0.000 0.316 51 N C 0.044 175.572 175.510 0.030 0.000 1.601 51 N CA 0.086 53.146 53.050 0.018 0.000 0.805 51 N CB 1.010 39.510 38.487 0.021 0.000 1.873 51 N HN 1.219 nan 8.380 nan 0.000 0.615 52 G N -1.766 107.056 108.800 0.038 0.000 2.796 52 G HA2 -0.165 3.462 3.960 -0.555 0.000 0.226 52 G HA3 -0.165 3.462 3.960 -0.555 0.000 0.226 52 G C -1.172 173.732 174.900 0.006 0.000 1.381 52 G CA -0.368 44.770 45.100 0.064 0.000 0.867 52 G HN 0.936 nan 8.290 nan 0.000 0.552 53 H N 1.096 120.214 119.070 0.081 0.000 3.118 53 H HA 0.406 4.629 4.556 -0.555 0.000 0.266 53 H C -0.013 175.345 175.328 0.050 0.000 1.465 53 H CA 0.907 56.994 56.048 0.064 0.000 1.460 53 H CB -0.154 29.604 29.762 -0.005 0.000 1.661 53 H HN 0.416 nan 8.280 nan 0.000 0.516 54 T N 4.015 118.629 114.554 0.100 0.000 2.840 54 T HA 0.262 4.279 4.350 -0.555 0.000 0.287 54 T C 0.179 174.910 174.700 0.053 0.000 0.991 54 T CA -0.838 61.303 62.100 0.068 0.000 0.964 54 T CB 1.670 70.568 68.868 0.049 0.000 0.954 54 T HN 0.399 nan 8.240 nan 0.000 0.438 55 K N 3.135 123.563 120.400 0.046 0.000 2.274 55 K HA 0.668 4.654 4.320 -0.555 0.000 0.262 55 K C -0.817 175.797 176.600 0.024 0.000 0.961 55 K CA -0.593 55.715 56.287 0.035 0.000 0.833 55 K CB 1.780 34.302 32.500 0.036 0.000 1.102 55 K HN 0.491 nan 8.250 nan 0.000 0.436 56 I N 1.886 122.468 120.570 0.019 0.000 2.498 56 I HA 0.280 4.116 4.170 -0.555 0.000 0.290 56 I C 0.739 176.862 176.117 0.012 0.000 1.032 56 I CA -0.628 60.680 61.300 0.014 0.000 1.073 56 I CB 2.060 40.069 38.000 0.015 0.000 1.251 56 I HN 0.744 nan 8.210 nan 0.000 0.426 57 G N 5.591 114.396 108.800 0.008 0.000 2.624 57 G HA2 0.406 4.033 3.960 -0.555 0.000 0.217 57 G HA3 0.406 4.033 3.960 -0.555 0.000 0.217 57 G C -0.064 174.839 174.900 0.006 0.000 1.506 57 G CA -0.532 44.572 45.100 0.006 0.000 1.072 57 G HN 0.522 nan 8.290 nan 0.000 0.568 58 R N -0.531 119.972 120.500 0.004 0.000 2.536 58 R HA 0.341 4.348 4.340 -0.555 0.000 0.279 58 R C -0.604 175.698 176.300 0.003 0.000 1.001 58 R CA -0.443 55.660 56.100 0.005 0.000 1.027 58 R CB 0.969 31.271 30.300 0.004 0.000 1.096 58 R HN 0.468 nan 8.270 nan 0.000 0.502 59 D N 0.589 120.991 120.400 0.004 0.000 2.945 59 D HA -0.180 4.127 4.640 -0.555 0.000 0.225 59 D C -0.697 175.604 176.300 0.001 0.000 1.158 59 D CA 1.017 55.018 54.000 0.001 0.000 0.805 59 D CB -0.824 39.975 40.800 -0.000 0.000 1.098 59 D HN 0.535 nan 8.370 nan 0.000 0.426 60 N N 0.991 119.693 118.700 0.003 0.000 2.513 60 N HA 0.217 4.624 4.740 -0.555 0.000 0.274 60 N C 0.155 175.665 175.510 0.000 0.000 1.189 60 N CA 0.324 53.379 53.050 0.008 0.000 0.975 60 N CB 0.848 39.341 38.487 0.010 0.000 1.157 60 N HN 0.185 nan 8.380 nan 0.000 0.465 61 E N 1.489 121.699 120.200 0.016 0.000 2.191 61 E HA 0.451 4.468 4.350 -0.555 0.000 0.263 61 E C -0.606 176.007 176.600 0.021 0.000 0.881 61 E CA -0.365 56.020 56.400 -0.027 0.000 0.757 61 E CB 1.714 31.410 29.700 -0.007 0.000 1.147 61 E HN 0.397 nan 8.360 nan 0.000 0.414 62 I N 3.340 123.876 120.570 -0.057 0.000 2.418 62 I HA 0.311 4.148 4.170 -0.555 0.000 0.287 62 I C -0.749 175.335 176.117 -0.055 0.000 1.008 62 I CA -0.821 60.495 61.300 0.027 0.000 1.104 62 I CB 0.711 38.726 38.000 0.024 0.000 1.264 62 I HN 0.435 nan 8.210 nan 0.000 0.438 63 Y N 4.055 124.343 120.300 -0.020 0.000 2.392 63 Y HA 0.210 4.418 4.550 -0.570 0.000 0.323 63 Y C 0.638 176.481 175.900 -0.093 0.000 1.291 63 Y CA -0.470 57.601 58.100 -0.048 0.000 1.345 63 Y CB 0.769 39.210 38.460 -0.032 0.000 1.320 63 Y HN 0.466 nan 8.280 nan 0.000 0.518 64 Q N 0.898 120.659 119.800 -0.064 0.000 2.333 64 Q HA -0.073 3.934 4.340 -0.555 0.000 0.299 64 Q C -0.599 175.153 176.000 -0.413 0.000 1.067 64 Q CA 0.346 55.863 55.803 -0.477 0.000 0.943 64 Q CB -0.138 28.011 28.738 -0.982 0.000 1.233 64 Q HN 0.840 nan 8.270 nan 0.000 0.401 65 F N -2.783 117.250 119.950 0.138 0.000 2.794 65 F HA -0.251 4.264 4.527 -0.020 0.000 0.335 65 F C 0.649 176.500 175.800 0.085 0.000 0.653 65 F CA 0.652 58.705 58.000 0.088 0.000 1.266 65 F CB -2.192 36.831 39.000 0.038 0.000 1.666 65 F HN 0.766 nan 8.300 nan 0.000 0.314 66 A N 0.049 122.980 122.820 0.185 0.000 2.371 66 A HA 0.700 4.687 4.320 -0.555 0.000 0.257 66 A C 0.611 178.276 177.584 0.135 0.000 1.089 66 A CA 0.316 52.440 52.037 0.145 0.000 0.794 66 A CB 0.559 19.627 19.000 0.113 0.000 1.029 66 A HN 0.291 nan 8.150 nan 0.000 0.488 67 S N 1.037 116.814 115.700 0.128 0.000 2.707 67 S HA 0.543 4.680 4.470 -0.555 0.000 0.312 67 S C -0.740 173.935 174.600 0.126 0.000 1.116 67 S CA -0.196 58.083 58.200 0.132 0.000 1.078 67 S CB 0.397 63.695 63.200 0.163 0.000 0.997 67 S HN 0.513 nan 8.310 nan 0.000 0.477 68 I N 2.142 122.771 120.570 0.098 0.000 2.418 68 I HA 0.550 4.387 4.170 -0.555 0.000 0.287 68 I C 0.982 177.143 176.117 0.073 0.000 1.008 68 I CA -0.420 60.928 61.300 0.080 0.000 1.104 68 I CB 1.599 39.632 38.000 0.054 0.000 1.264 68 I HN 0.873 nan 8.210 nan 0.000 0.438 69 G N 4.070 112.917 108.800 0.079 0.000 2.175 69 G HA2 -0.242 3.384 3.960 -0.555 0.000 0.244 69 G HA3 -0.242 3.384 3.960 -0.555 0.000 0.244 69 G C 0.143 175.066 174.900 0.038 0.000 0.982 69 G CA -0.152 44.982 45.100 0.057 0.000 0.641 69 G HN 0.613 nan 8.290 nan 0.000 0.527 70 E N 0.603 120.836 120.200 0.055 0.000 2.418 70 E HA 0.436 4.453 4.350 -0.555 0.000 0.261 70 E C 1.157 177.609 176.600 -0.247 0.000 1.070 70 E CA -0.159 56.212 56.400 -0.048 0.000 0.931 70 E CB 0.727 30.424 29.700 -0.005 0.000 0.954 70 E HN 0.542 nan 8.360 nan 0.000 0.439 71 V N 4.619 124.387 119.914 -0.242 0.000 2.678 71 V HA -0.173 3.614 4.120 -0.555 0.000 0.304 71 V C 0.613 176.341 176.094 -0.609 0.000 1.086 71 V CA 0.813 62.917 62.300 -0.325 0.000 1.246 71 V CB -0.875 30.895 31.823 -0.088 0.000 0.861 71 V HN 0.823 nan 8.190 nan 0.000 0.491 72 N N 4.602 122.938 118.700 -0.607 0.000 2.364 72 N HA 0.188 4.595 4.740 -0.555 0.000 0.264 72 N C 0.214 175.644 175.510 -0.133 0.000 1.263 72 N CA -0.499 52.349 53.050 -0.338 0.000 0.959 72 N CB 0.480 38.860 38.487 -0.178 0.000 1.204 72 N HN 0.610 nan 8.380 nan 0.000 0.550 73 Q N -1.629 118.245 119.800 0.124 0.000 2.247 73 Q HA 0.098 4.105 4.340 -0.555 0.000 0.204 73 Q C -0.666 175.383 176.000 0.082 0.000 0.872 73 Q CA -0.223 55.653 55.803 0.121 0.000 0.951 73 Q CB 0.193 29.046 28.738 0.192 0.000 1.099 73 Q HN 0.610 nan 8.270 nan 0.000 0.501 74 D N 0.805 121.184 120.400 -0.035 0.000 2.458 74 D HA -0.029 4.278 4.640 -0.555 0.000 0.243 74 D C 0.853 177.156 176.300 0.006 0.000 1.146 74 D CA 0.203 54.132 54.000 -0.119 0.000 0.877 74 D CB 1.113 41.594 40.800 -0.532 0.000 1.176 74 D HN 0.191 nan 8.370 nan 0.000 0.461 75 L N 3.584 124.828 121.223 0.035 0.000 2.275 75 L HA -0.122 3.885 4.340 -0.555 0.000 0.215 75 L C 2.206 179.101 176.870 0.042 0.000 1.119 75 L CA 0.678 55.546 54.840 0.046 0.000 0.790 75 L CB -0.136 41.951 42.059 0.047 0.000 0.919 75 L HN 0.233 nan 8.230 nan 0.000 0.443 76 K N -0.673 119.752 120.400 0.041 0.000 2.361 76 K HA 0.004 3.991 4.320 -0.555 0.000 0.196 76 K C 0.284 176.904 176.600 0.034 0.000 1.039 76 K CA 0.030 56.337 56.287 0.033 0.000 1.001 76 K CB -0.212 32.310 32.500 0.037 0.000 0.795 76 K HN 0.076 nan 8.250 nan 0.000 0.495 77 Y N 1.254 121.514 120.300 -0.067 0.000 2.712 77 Y HA 0.043 4.261 4.550 -0.553 0.000 0.333 77 Y C 0.694 176.571 175.900 -0.039 0.000 1.225 77 Y CA 0.121 58.181 58.100 -0.065 0.000 1.499 77 Y CB 0.568 38.970 38.460 -0.097 0.000 1.288 77 Y HN 0.073 nan 8.280 nan 0.000 0.575 78 A N 3.805 126.151 122.820 -0.789 0.000 2.592 78 A HA 0.496 4.482 4.320 -0.555 0.000 0.290 78 A C 1.053 178.282 177.584 -0.593 0.000 0.998 78 A CA 0.242 51.976 52.037 -0.506 0.000 0.983 78 A CB -0.630 18.215 19.000 -0.257 0.000 1.240 78 A HN 1.705 nan 8.150 nan 0.000 0.535 79 G N -0.214 107.904 108.800 -1.136 0.000 2.179 79 G HA2 -0.172 3.455 3.960 -0.555 0.000 0.220 79 G HA3 -0.172 3.455 3.960 -0.555 0.000 0.220 79 G C -0.184 174.570 174.900 -0.242 0.000 0.990 79 G CA 0.001 44.827 45.100 -0.457 0.000 0.646 79 G HN 0.530 nan 8.290 nan 0.000 0.517 80 E N 1.560 121.531 120.200 -0.381 0.000 2.481 80 E HA 0.327 4.344 4.350 -0.555 0.000 0.263 80 E C -1.758 174.909 176.600 0.111 0.000 0.992 80 E CA -0.437 55.920 56.400 -0.072 0.000 0.938 80 E CB 0.655 30.326 29.700 -0.048 0.000 0.933 80 E HN 0.224 nan 8.360 nan 0.000 0.453 81 P HA -0.027 nan 4.420 nan 0.000 0.235 81 P C -0.579 176.689 177.300 -0.053 0.000 1.765 81 P CA -0.076 63.023 63.100 -0.003 0.000 1.034 81 P CB -0.495 31.079 31.700 -0.211 0.000 1.984 82 T N -0.003 114.609 114.554 0.097 0.000 2.771 82 T HA 0.508 4.524 4.350 -0.555 0.000 0.290 82 T C 0.380 175.124 174.700 0.072 0.000 1.005 82 T CA -0.586 61.553 62.100 0.066 0.000 0.944 82 T CB 1.149 70.081 68.868 0.106 0.000 1.147 82 T HN 0.139 nan 8.240 nan 0.000 0.534 83 R N -1.166 119.366 120.500 0.053 0.000 2.808 83 R HA 0.747 4.754 4.340 -0.555 0.000 0.272 83 R C -1.603 174.725 176.300 0.047 0.000 0.995 83 R CA -0.914 55.227 56.100 0.068 0.000 0.917 83 R CB 2.527 32.855 30.300 0.046 0.000 1.217 83 R HN 0.472 nan 8.270 nan 0.000 0.471 84 V N 1.236 121.182 119.914 0.053 0.000 2.656 84 V HA 0.402 4.189 4.120 -0.555 0.000 0.307 84 V C -0.771 175.342 176.094 0.030 0.000 1.051 84 V CA -0.740 61.579 62.300 0.031 0.000 0.893 84 V CB 2.120 33.961 31.823 0.030 0.000 0.999 84 V HN 0.711 nan 8.190 nan 0.000 0.426 85 E N 3.769 123.979 120.200 0.016 0.000 2.234 85 E HA 0.686 4.703 4.350 -0.555 0.000 0.266 85 E C -1.467 175.134 176.600 0.002 0.000 0.877 85 E CA -0.529 55.879 56.400 0.013 0.000 0.758 85 E CB 2.738 32.445 29.700 0.011 0.000 1.170 85 E HN 0.521 nan 8.360 nan 0.000 0.415 86 I N 1.909 122.481 120.570 0.004 0.000 2.533 86 I HA 0.361 4.198 4.170 -0.555 0.000 0.290 86 I C 0.709 176.823 176.117 -0.004 0.000 1.056 86 I CA -0.559 60.738 61.300 -0.004 0.000 1.057 86 I CB 2.012 40.012 38.000 0.000 0.000 1.240 86 I HN 0.641 nan 8.210 nan 0.000 0.423 87 G N 4.304 113.097 108.800 -0.011 0.000 3.022 87 G HA2 0.237 3.864 3.960 -0.555 0.000 0.157 87 G HA3 0.237 3.864 3.960 -0.555 0.000 0.157 87 G C -0.579 174.315 174.900 -0.009 0.000 1.691 87 G CA -0.092 45.002 45.100 -0.011 0.000 1.079 87 G HN 0.546 nan 8.290 nan 0.000 0.549 88 D N -0.617 119.775 120.400 -0.013 0.000 2.340 88 D HA 0.455 4.762 4.640 -0.555 0.000 0.240 88 D C -0.058 176.235 176.300 -0.012 0.000 1.001 88 D CA -0.549 53.446 54.000 -0.009 0.000 0.888 88 D CB 1.761 42.556 40.800 -0.007 0.000 1.310 88 D HN 0.410 nan 8.370 nan 0.000 0.474 89 R N 0.235 120.732 120.500 -0.006 0.000 3.525 89 R HA -0.134 3.873 4.340 -0.555 0.000 0.276 89 R C -0.393 175.904 176.300 -0.005 0.000 1.116 89 R CA 0.378 56.475 56.100 -0.004 0.000 0.745 89 R CB -1.610 28.685 30.300 -0.008 0.000 1.185 89 R HN 0.416 nan 8.270 nan 0.000 0.454 90 N N 1.177 119.876 118.700 -0.001 0.000 2.498 90 N HA 0.220 4.627 4.740 -0.555 0.000 0.287 90 N C -0.181 175.348 175.510 0.031 0.000 1.097 90 N CA -0.346 52.706 53.050 0.002 0.000 0.973 90 N CB 0.988 39.473 38.487 -0.004 0.000 1.153 90 N HN 0.108 nan 8.380 nan 0.000 0.472 91 R N 1.750 122.273 120.500 0.038 0.000 2.239 91 R HA 0.464 4.470 4.340 -0.555 0.000 0.332 91 R C -0.363 175.982 176.300 0.074 0.000 0.988 91 R CA -0.297 55.855 56.100 0.087 0.000 0.859 91 R CB 0.730 31.069 30.300 0.065 0.000 1.148 91 R HN 0.467 nan 8.270 nan 0.000 0.482 92 I N 4.450 125.099 120.570 0.131 0.000 2.359 92 I HA 0.318 4.155 4.170 -0.555 0.000 0.284 92 I C 0.336 176.549 176.117 0.160 0.000 1.018 92 I CA -0.799 60.561 61.300 0.100 0.000 1.173 92 I CB 0.654 38.702 38.000 0.080 0.000 1.326 92 I HN 0.307 nan 8.210 nan 0.000 0.462 93 R N 3.669 124.191 120.500 0.036 0.000 2.531 93 R HA 0.344 4.351 4.340 -0.555 0.000 0.260 93 R C -0.081 176.245 176.300 0.043 0.000 1.144 93 R CA -0.952 55.103 56.100 -0.075 0.000 1.171 93 R CB 0.288 30.467 30.300 -0.201 0.000 1.199 93 R HN 0.430 nan 8.270 nan 0.000 0.594 94 E N 0.485 120.702 120.200 0.028 0.000 2.502 94 E HA -0.029 3.987 4.350 -0.555 0.000 0.261 94 E C 0.090 176.776 176.600 0.144 0.000 0.974 94 E CA 0.776 57.260 56.400 0.139 0.000 0.936 94 E CB 0.100 29.901 29.700 0.167 0.000 0.926 94 E HN 0.536 nan 8.360 nan 0.000 0.459 95 S N -0.633 115.191 115.700 0.206 0.000 3.261 95 S HA -0.177 3.960 4.470 -0.555 0.000 0.287 95 S C 0.372 175.035 174.600 0.105 0.000 1.281 95 S CA 0.504 58.802 58.200 0.165 0.000 1.053 95 S CB -1.373 61.899 63.200 0.120 0.000 1.251 95 S HN 0.362 nan 8.310 nan 0.000 0.659 96 V N 2.791 122.760 119.914 0.091 0.000 2.763 96 V HA 0.333 4.120 4.120 -0.555 0.000 0.306 96 V C 1.023 177.157 176.094 0.067 0.000 1.059 96 V CA 0.960 63.297 62.300 0.061 0.000 1.138 96 V CB 1.114 32.962 31.823 0.043 0.000 0.940 96 V HN 0.605 nan 8.190 nan 0.000 0.489 97 T N 3.487 118.069 114.554 0.046 0.000 2.812 97 T HA 0.754 4.771 4.350 -0.555 0.000 0.282 97 T C -0.799 173.842 174.700 -0.099 0.000 0.990 97 T CA -0.533 61.582 62.100 0.026 0.000 0.960 97 T CB 1.147 70.040 68.868 0.042 0.000 0.948 97 T HN 0.347 nan 8.240 nan 0.000 0.438 98 I N 3.293 123.837 120.570 -0.043 0.000 2.439 98 I HA 0.337 4.174 4.170 -0.555 0.000 0.283 98 I C 0.066 176.224 176.117 0.068 0.000 1.023 98 I CA -0.828 60.422 61.300 -0.083 0.000 1.100 98 I CB 1.274 39.251 38.000 -0.038 0.000 1.238 98 I HN 0.685 nan 8.210 nan 0.000 0.445 99 H N 5.053 124.071 119.070 -0.087 0.000 2.496 99 H HA 0.447 4.665 4.556 -0.562 0.000 0.342 99 H C -0.004 175.277 175.328 -0.078 0.000 1.170 99 H CA -1.074 54.941 56.048 -0.056 0.000 1.274 99 H CB 1.512 31.263 29.762 -0.018 0.000 1.538 99 H HN 0.539 nan 8.280 nan 0.000 0.542 100 R N 1.149 121.655 120.500 0.009 0.000 2.707 100 R HA 0.277 4.284 4.340 -0.555 0.000 0.270 100 R C 0.383 176.642 176.300 -0.069 0.000 1.083 100 R CA -0.368 55.704 56.100 -0.046 0.000 1.182 100 R CB 0.252 30.504 30.300 -0.081 0.000 1.084 100 R HN 0.593 nan 8.270 nan 0.000 0.528 101 G N 0.013 108.795 108.800 -0.030 0.000 2.611 101 G HA2 0.302 3.929 3.960 -0.555 0.000 0.273 101 G HA3 0.302 3.929 3.960 -0.555 0.000 0.273 101 G C -0.508 174.383 174.900 -0.015 0.000 1.305 101 G CA -0.252 44.850 45.100 0.003 0.000 1.010 101 G HN 0.794 nan 8.290 nan 0.000 0.509 102 T N -3.293 111.292 114.554 0.051 0.000 2.912 102 T HA 0.412 4.429 4.350 -0.555 0.000 0.288 102 T C 1.183 175.960 174.700 0.128 0.000 1.030 102 T CA -0.520 61.642 62.100 0.103 0.000 1.020 102 T CB 1.696 70.591 68.868 0.045 0.000 1.056 102 T HN 0.175 nan 8.240 nan 0.000 0.480 103 V N 1.851 121.844 119.914 0.132 0.000 2.343 103 V HA -0.188 3.599 4.120 -0.555 0.000 0.247 103 V C 2.784 178.933 176.094 0.092 0.000 1.051 103 V CA 1.886 64.240 62.300 0.089 0.000 1.036 103 V CB -1.027 30.831 31.823 0.057 0.000 0.654 103 V HN 0.862 nan 8.190 nan 0.000 0.451 104 Q N 0.687 120.552 119.800 0.108 0.000 2.124 104 Q HA -0.051 3.956 4.340 -0.555 0.000 0.202 104 Q C 2.212 178.311 176.000 0.166 0.000 0.977 104 Q CA 1.596 57.470 55.803 0.119 0.000 0.850 104 Q CB -0.678 28.134 28.738 0.123 0.000 0.901 104 Q HN 0.646 nan 8.270 nan 0.000 0.429 105 G N -1.451 107.488 108.800 0.231 0.000 2.920 105 G HA2 0.300 3.927 3.960 -0.555 0.000 0.208 105 G HA3 0.300 3.927 3.960 -0.555 0.000 0.208 105 G C 0.823 175.848 174.900 0.209 0.000 1.159 105 G CA 0.316 45.608 45.100 0.320 0.000 0.784 105 G HN 0.501 nan 8.290 nan 0.000 0.535 106 G N -1.587 107.295 108.800 0.136 0.000 2.211 106 G HA2 0.231 3.857 3.960 -0.555 0.000 0.201 106 G HA3 0.231 3.857 3.960 -0.555 0.000 0.201 106 G C 1.162 176.104 174.900 0.070 0.000 0.997 106 G CA 0.756 45.912 45.100 0.094 0.000 0.652 106 G HN 1.788 nan 8.290 nan 0.000 0.500 107 G N -1.413 107.432 108.800 0.075 0.000 2.179 107 G HA2 0.069 3.696 3.960 -0.555 0.000 0.260 107 G HA3 0.069 3.696 3.960 -0.555 0.000 0.260 107 G C 0.158 175.081 174.900 0.039 0.000 0.977 107 G CA 0.893 46.027 45.100 0.055 0.000 0.641 107 G HN 1.939 nan 8.290 nan 0.000 0.533 108 L N 1.065 122.310 121.223 0.037 0.000 2.436 108 L HA 0.794 4.801 4.340 -0.555 0.000 0.268 108 L C -0.255 176.620 176.870 0.008 0.000 0.974 108 L CA -0.347 54.507 54.840 0.023 0.000 0.826 108 L CB 2.199 44.270 42.059 0.021 0.000 1.291 108 L HN 0.050 nan 8.230 nan 0.000 0.406 109 T N 4.436 118.987 114.554 -0.004 0.000 2.767 109 T HA 0.477 4.494 4.350 -0.555 0.000 0.284 109 T C -0.686 174.000 174.700 -0.023 0.000 0.973 109 T CA -0.427 61.655 62.100 -0.030 0.000 0.996 109 T CB 0.937 69.780 68.868 -0.042 0.000 0.927 109 T HN 0.537 nan 8.240 nan 0.000 0.456 110 K N 2.613 122.994 120.400 -0.031 0.000 2.378 110 K HA 0.714 4.701 4.320 -0.555 0.000 0.252 110 K C -1.619 174.958 176.600 -0.038 0.000 0.931 110 K CA -0.689 55.584 56.287 -0.024 0.000 0.794 110 K CB 1.462 33.953 32.500 -0.014 0.000 1.181 110 K HN 0.353 nan 8.250 nan 0.000 0.425 111 V N 2.980 122.873 119.914 -0.034 0.000 2.638 111 V HA 0.449 4.236 4.120 -0.555 0.000 0.306 111 V C 0.694 176.765 176.094 -0.038 0.000 1.052 111 V CA -0.612 61.663 62.300 -0.042 0.000 0.885 111 V CB 1.606 33.403 31.823 -0.043 0.000 0.999 111 V HN 1.047 nan 8.190 nan 0.000 0.424 112 G N 2.976 111.746 108.800 -0.049 0.000 2.873 112 G HA2 0.442 4.069 3.960 -0.555 0.000 0.170 112 G HA3 0.442 4.069 3.960 -0.555 0.000 0.170 112 G C 0.007 174.876 174.900 -0.051 0.000 1.608 112 G CA -0.131 44.939 45.100 -0.050 0.000 1.084 112 G HN 0.658 nan 8.290 nan 0.000 0.563 113 S N -0.551 115.109 115.700 -0.066 0.000 2.599 113 S HA 0.480 4.617 4.470 -0.555 0.000 0.294 113 S C -0.735 173.814 174.600 -0.085 0.000 1.094 113 S CA -0.328 57.836 58.200 -0.060 0.000 0.931 113 S CB 1.775 64.947 63.200 -0.047 0.000 1.093 113 S HN 0.585 nan 8.310 nan 0.000 0.488 114 D N 0.949 121.310 120.400 -0.065 0.000 2.911 114 D HA -0.135 4.171 4.640 -0.555 0.000 0.227 114 D C -0.543 175.705 176.300 -0.088 0.000 1.164 114 D CA 0.826 54.784 54.000 -0.071 0.000 0.782 114 D CB -1.089 39.658 40.800 -0.088 0.000 1.094 114 D HN 0.423 nan 8.370 nan 0.000 0.425 115 N N 0.486 119.140 118.700 -0.076 0.000 2.508 115 N HA 0.441 4.848 4.740 -0.555 0.000 0.285 115 N C -0.089 175.394 175.510 -0.045 0.000 1.144 115 N CA -0.426 52.579 53.050 -0.075 0.000 0.978 115 N CB 1.660 40.103 38.487 -0.073 0.000 1.180 115 N HN 0.100 nan 8.380 nan 0.000 0.484 116 L N 2.211 123.407 121.223 -0.045 0.000 2.316 116 L HA 0.440 4.447 4.340 -0.555 0.000 0.280 116 L C -1.292 175.557 176.870 -0.035 0.000 1.006 116 L CA -0.335 54.485 54.840 -0.033 0.000 0.836 116 L CB 0.558 42.598 42.059 -0.032 0.000 1.221 116 L HN 0.356 nan 8.230 nan 0.000 0.418 117 L N 6.235 127.441 121.223 -0.029 0.000 2.283 117 L HA 0.450 4.457 4.340 -0.555 0.000 0.281 117 L C 0.309 177.159 176.870 -0.032 0.000 1.033 117 L CA -0.302 54.521 54.840 -0.029 0.000 0.848 117 L CB 0.995 43.041 42.059 -0.023 0.000 1.226 117 L HN 0.642 nan 8.230 nan 0.000 0.429 118 M N 2.104 121.682 119.600 -0.037 0.000 2.103 118 M HA 0.280 4.426 4.480 -0.555 0.000 0.291 118 M C 0.330 176.610 176.300 -0.033 0.000 1.216 118 M CA -0.480 54.791 55.300 -0.048 0.000 1.132 118 M CB 0.794 33.368 32.600 -0.043 0.000 1.396 118 M HN 0.337 nan 8.290 nan 0.000 0.479 119 I N 2.243 122.790 120.570 -0.039 0.000 2.906 119 I HA -0.211 3.626 4.170 -0.555 0.000 0.302 119 I C 1.004 177.123 176.117 0.004 0.000 1.220 119 I CA 0.681 61.972 61.300 -0.015 0.000 1.441 119 I CB -0.422 37.568 38.000 -0.016 0.000 1.336 119 I HN 0.832 nan 8.210 nan 0.000 0.565 120 N N 3.608 122.321 118.700 0.023 0.000 2.753 120 N HA -0.200 4.206 4.740 -0.555 0.000 0.251 120 N C -0.072 175.454 175.510 0.028 0.000 1.097 120 N CA 0.930 53.996 53.050 0.027 0.000 0.786 120 N CB -0.601 37.895 38.487 0.015 0.000 1.137 120 N HN 0.788 nan 8.380 nan 0.000 0.566 121 A N 0.112 122.944 122.820 0.020 0.000 2.483 121 A HA 0.378 4.365 4.320 -0.555 0.000 0.238 121 A C 0.164 177.773 177.584 0.043 0.000 1.070 121 A CA 0.505 52.553 52.037 0.018 0.000 0.770 121 A CB 0.161 19.156 19.000 -0.009 0.000 1.008 121 A HN 0.596 nan 8.150 nan 0.000 0.497 122 H N 0.719 119.744 119.070 -0.075 0.000 2.609 122 H HA 0.618 4.838 4.556 -0.559 0.000 0.344 122 H C -1.219 174.031 175.328 -0.130 0.000 1.040 122 H CA -0.715 55.260 56.048 -0.122 0.000 1.216 122 H CB 0.825 30.510 29.762 -0.128 0.000 1.529 122 H HN 0.460 nan 8.280 nan 0.000 0.519 123 I N 5.120 125.263 120.570 -0.713 0.000 2.390 123 I HA 0.447 4.284 4.170 -0.555 0.000 0.283 123 I C 0.344 175.979 176.117 -0.804 0.000 1.016 123 I CA -0.749 60.195 61.300 -0.593 0.000 1.151 123 I CB 1.161 38.983 38.000 -0.295 0.000 1.293 123 I HN 0.707 nan 8.210 nan 0.000 0.458 124 A N 4.729 127.099 122.820 -0.750 0.000 2.327 124 A HA 0.265 4.252 4.320 -0.555 0.000 0.255 124 A C 0.054 177.431 177.584 -0.344 0.000 1.099 124 A CA -0.243 51.506 52.037 -0.481 0.000 0.801 124 A CB -0.074 18.711 19.000 -0.359 0.000 1.062 124 A HN 0.874 nan 8.150 nan 0.000 0.496 125 H N -0.697 118.281 119.070 -0.153 0.000 3.173 125 H HA 0.173 4.395 4.556 -0.557 0.000 0.311 125 H C -0.229 174.918 175.328 -0.302 0.000 0.972 125 H CA 0.568 56.497 56.048 -0.198 0.000 1.384 125 H CB -0.230 29.409 29.762 -0.204 0.000 1.349 125 H HN 0.678 nan 8.280 nan 0.000 0.582 126 D N -0.151 120.167 120.400 -0.136 0.000 3.077 126 D HA -0.220 4.087 4.640 -0.555 0.000 0.212 126 D C -0.348 175.866 176.300 -0.142 0.000 1.125 126 D CA 0.901 54.832 54.000 -0.115 0.000 0.970 126 D CB -1.790 38.957 40.800 -0.088 0.000 1.110 126 D HN 0.574 nan 8.370 nan 0.000 0.419 127 C N 0.684 119.872 119.300 -0.187 0.000 2.595 127 C HA 0.488 4.615 4.460 -0.555 0.000 0.384 127 C C 1.112 176.052 174.990 -0.083 0.000 1.289 127 C CA 0.150 59.080 59.018 -0.147 0.000 2.372 127 C CB 1.077 28.705 27.740 -0.187 0.000 2.593 127 C HN 0.241 nan 8.230 nan 0.000 0.639 128 T N 1.836 116.355 114.554 -0.059 0.000 2.906 128 T HA 0.430 4.447 4.350 -0.555 0.000 0.302 128 T C -0.660 174.012 174.700 -0.046 0.000 1.002 128 T CA -0.273 61.803 62.100 -0.040 0.000 0.988 128 T CB 1.006 69.865 68.868 -0.015 0.000 0.972 128 T HN 0.411 nan 8.240 nan 0.000 0.447 129 V N 2.984 122.864 119.914 -0.056 0.000 2.483 129 V HA 0.721 4.508 4.120 -0.555 0.000 0.295 129 V C 1.063 177.119 176.094 -0.063 0.000 1.035 129 V CA -0.329 61.933 62.300 -0.063 0.000 0.896 129 V CB 1.720 33.499 31.823 -0.073 0.000 0.986 129 V HN 0.987 nan 8.190 nan 0.000 0.447 130 G N 3.705 112.461 108.800 -0.073 0.000 3.086 130 G HA2 0.200 3.827 3.960 -0.555 0.000 0.159 130 G HA3 0.200 3.827 3.960 -0.555 0.000 0.159 130 G C -0.110 174.720 174.900 -0.117 0.000 1.654 130 G CA -0.436 44.615 45.100 -0.082 0.000 1.078 130 G HN 0.604 nan 8.290 nan 0.000 0.558 131 N N 0.068 118.665 118.700 -0.172 0.000 2.370 131 N HA 0.379 4.786 4.740 -0.555 0.000 0.303 131 N C -0.106 175.159 175.510 -0.409 0.000 1.103 131 N CA -0.583 52.325 53.050 -0.236 0.000 0.848 131 N CB 1.748 40.104 38.487 -0.219 0.000 1.235 131 N HN 0.471 nan 8.380 nan 0.000 0.496 132 R N -1.349 118.927 120.500 -0.373 0.000 3.651 132 R HA -0.149 3.857 4.340 -0.555 0.000 0.292 132 R C -0.562 175.537 176.300 -0.336 0.000 1.161 132 R CA 0.366 56.197 56.100 -0.448 0.000 0.787 132 R CB -2.536 27.224 30.300 -0.900 0.000 1.249 132 R HN 0.528 nan 8.270 nan 0.000 0.476 133 C N 0.498 119.667 119.300 -0.218 0.000 2.362 133 C HA 0.689 4.816 4.460 -0.555 0.000 0.363 133 C C 1.120 176.061 174.990 -0.082 0.000 1.220 133 C CA -0.525 58.414 59.018 -0.131 0.000 2.379 133 C CB 0.872 28.544 27.740 -0.113 0.000 2.351 133 C HN 0.317 nan 8.230 nan 0.000 0.582 134 I N 2.011 122.550 120.570 -0.052 0.000 2.478 134 I HA 0.356 4.193 4.170 -0.555 0.000 0.287 134 I C -0.902 175.195 176.117 -0.033 0.000 1.042 134 I CA -0.177 61.101 61.300 -0.037 0.000 1.067 134 I CB 1.045 39.033 38.000 -0.020 0.000 1.233 134 I HN 0.368 nan 8.210 nan 0.000 0.431 135 L N 5.913 127.115 121.223 -0.035 0.000 2.276 135 L HA 0.659 4.666 4.340 -0.555 0.000 0.286 135 L C 0.592 177.447 176.870 -0.025 0.000 1.024 135 L CA -0.443 54.379 54.840 -0.030 0.000 0.826 135 L CB 1.441 43.479 42.059 -0.035 0.000 1.211 135 L HN 0.675 nan 8.230 nan 0.000 0.422 136 A N 3.344 126.152 122.820 -0.020 0.000 2.267 136 A HA 0.303 4.290 4.320 -0.555 0.000 0.271 136 A C 0.168 177.742 177.584 -0.016 0.000 1.131 136 A CA -0.488 51.537 52.037 -0.020 0.000 0.818 136 A CB 0.051 19.041 19.000 -0.017 0.000 1.118 136 A HN 0.744 nan 8.150 nan 0.000 0.501 137 N N 1.645 120.335 118.700 -0.017 0.000 2.357 137 N HA 0.038 4.444 4.740 -0.555 0.000 0.257 137 N C 0.219 175.725 175.510 -0.006 0.000 1.250 137 N CA 1.105 54.147 53.050 -0.014 0.000 0.862 137 N CB -0.168 38.309 38.487 -0.015 0.000 1.066 137 N HN 0.553 nan 8.380 nan 0.000 0.468 138 N N -1.865 116.835 118.700 -0.001 0.000 2.778 138 N HA -0.235 4.172 4.740 -0.555 0.000 0.249 138 N C -0.578 174.939 175.510 0.012 0.000 1.069 138 N CA 1.072 54.125 53.050 0.005 0.000 0.831 138 N CB -1.497 36.991 38.487 0.001 0.000 1.142 138 N HN 0.692 nan 8.380 nan 0.000 0.573 139 A N 0.395 123.221 122.820 0.009 0.000 2.462 139 A HA 0.471 4.458 4.320 -0.555 0.000 0.243 139 A C 0.574 178.176 177.584 0.030 0.000 1.076 139 A CA 0.708 52.752 52.037 0.012 0.000 0.773 139 A CB 0.435 19.434 19.000 -0.002 0.000 1.010 139 A HN 0.168 nan 8.150 nan 0.000 0.493 140 T N 3.144 117.722 114.554 0.040 0.000 2.881 140 T HA 0.488 4.505 4.350 -0.555 0.000 0.291 140 T C -0.549 174.185 174.700 0.057 0.000 0.990 140 T CA -0.231 61.917 62.100 0.081 0.000 0.976 140 T CB 0.627 69.545 68.868 0.084 0.000 0.970 140 T HN 0.471 nan 8.240 nan 0.000 0.438 141 L N 2.894 124.128 121.223 0.018 0.000 2.265 141 L HA 0.712 4.719 4.340 -0.555 0.000 0.289 141 L C 0.924 177.769 176.870 -0.041 0.000 1.033 141 L CA -0.980 53.836 54.840 -0.039 0.000 0.814 141 L CB 0.951 42.941 42.059 -0.115 0.000 1.203 141 L HN 0.701 nan 8.230 nan 0.000 0.423 142 A N 2.726 125.535 122.820 -0.018 0.000 2.292 142 A HA 0.571 4.558 4.320 -0.555 0.000 0.265 142 A C 0.779 178.198 177.584 -0.274 0.000 1.133 142 A CA 0.176 52.173 52.037 -0.066 0.000 0.807 142 A CB 0.003 19.008 19.000 0.008 0.000 1.102 142 A HN 0.768 nan 8.150 nan 0.000 0.502 143 G N -1.514 107.006 108.800 -0.467 0.000 2.414 143 G HA2 0.378 4.005 3.960 -0.555 0.000 0.236 143 G HA3 0.378 4.005 3.960 -0.555 0.000 0.236 143 G C 0.243 174.699 174.900 -0.741 0.000 1.293 143 G CA 0.743 45.222 45.100 -1.036 0.000 0.869 143 G HN 1.162 nan 8.290 nan 0.000 0.556 144 H N -1.800 116.963 119.070 -0.512 0.000 3.080 144 H HA -0.180 4.044 4.556 -0.553 0.000 0.254 144 H C 0.346 175.532 175.328 -0.238 0.000 1.179 144 H CA 0.617 56.430 56.048 -0.392 0.000 1.144 144 H CB -2.196 27.118 29.762 -0.748 0.000 1.261 144 H HN 0.359 nan 8.280 nan 0.000 0.333 145 V N 1.617 121.450 119.914 -0.134 0.000 2.583 145 V HA 0.215 4.002 4.120 -0.555 0.000 0.287 145 V C 0.914 176.989 176.094 -0.032 0.000 1.051 145 V CA 0.136 62.406 62.300 -0.050 0.000 1.010 145 V CB 1.834 33.619 31.823 -0.063 0.000 0.988 145 V HN 0.288 nan 8.190 nan 0.000 0.478 146 S N 3.409 119.116 115.700 0.012 0.000 2.475 146 S HA 0.645 4.782 4.470 -0.555 0.000 0.298 146 S C -0.528 174.076 174.600 0.007 0.000 1.119 146 S CA -0.522 57.684 58.200 0.010 0.000 1.085 146 S CB 1.703 64.926 63.200 0.038 0.000 1.028 146 S HN 0.451 nan 8.310 nan 0.000 0.489 147 V N 3.897 123.802 119.914 -0.017 0.000 2.409 147 V HA 0.325 4.111 4.120 -0.555 0.000 0.290 147 V C -0.575 175.495 176.094 -0.039 0.000 1.017 147 V CA -0.884 61.400 62.300 -0.027 0.000 0.841 147 V CB 1.602 33.400 31.823 -0.042 0.000 1.003 147 V HN 0.752 nan 8.190 nan 0.000 0.426 148 D N 2.098 122.476 120.400 -0.037 0.000 2.411 148 D HA 0.233 4.540 4.640 -0.555 0.000 0.251 148 D C -0.137 176.117 176.300 -0.078 0.000 1.201 148 D CA -0.392 53.580 54.000 -0.047 0.000 0.996 148 D CB 0.702 41.477 40.800 -0.042 0.000 1.101 148 D HN 0.444 nan 8.370 nan 0.000 0.504 149 D N -0.226 120.131 120.400 -0.073 0.000 2.525 149 D HA -0.051 4.256 4.640 -0.555 0.000 0.235 149 D C 0.604 176.844 176.300 -0.100 0.000 1.137 149 D CA 0.540 54.468 54.000 -0.120 0.000 0.868 149 D CB 0.060 40.862 40.800 0.005 0.000 1.180 149 D HN 0.338 nan 8.370 nan 0.000 0.465 150 F N -1.775 118.027 119.950 -0.247 0.000 2.748 150 F HA -0.307 3.888 4.527 -0.554 0.000 0.370 150 F C 1.094 176.783 175.800 -0.184 0.000 0.620 150 F CA 0.651 58.488 58.000 -0.272 0.000 1.233 150 F CB -1.726 36.916 39.000 -0.597 0.000 1.708 150 F HN 0.438 nan 8.300 nan 0.000 0.298 151 A N 0.924 123.722 122.820 -0.037 0.000 2.445 151 A HA 0.598 4.585 4.320 -0.555 0.000 0.242 151 A C 0.119 177.695 177.584 -0.013 0.000 1.075 151 A CA 0.221 52.245 52.037 -0.021 0.000 0.777 151 A CB 0.316 19.291 19.000 -0.043 0.000 1.013 151 A HN 0.310 nan 8.150 nan 0.000 0.493 152 I N 2.375 122.946 120.570 0.002 0.000 2.465 152 I HA 0.301 4.138 4.170 -0.555 0.000 0.291 152 I C -0.876 175.238 176.117 -0.006 0.000 1.014 152 I CA -0.446 60.853 61.300 -0.001 0.000 1.093 152 I CB 1.785 39.793 38.000 0.013 0.000 1.267 152 I HN 0.368 nan 8.210 nan 0.000 0.431 153 I N 5.126 125.689 120.570 -0.012 0.000 2.355 153 I HA 0.360 4.197 4.170 -0.555 0.000 0.288 153 I C 0.866 176.977 176.117 -0.011 0.000 0.999 153 I CA -0.282 61.011 61.300 -0.011 0.000 1.163 153 I CB 0.898 38.889 38.000 -0.016 0.000 1.316 153 I HN 0.608 nan 8.210 nan 0.000 0.454 154 G N 4.138 112.933 108.800 -0.008 0.000 2.667 154 G HA2 0.377 4.004 3.960 -0.555 0.000 0.250 154 G HA3 0.377 4.004 3.960 -0.555 0.000 0.250 154 G C 0.452 175.347 174.900 -0.009 0.000 1.212 154 G CA -0.351 44.742 45.100 -0.011 0.000 0.874 154 G HN 0.770 nan 8.290 nan 0.000 0.561 155 G N -0.599 108.195 108.800 -0.010 0.000 2.441 155 G HA2 0.403 4.030 3.960 -0.555 0.000 0.243 155 G HA3 0.403 4.030 3.960 -0.555 0.000 0.243 155 G C 0.839 175.737 174.900 -0.003 0.000 1.281 155 G CA -0.107 44.988 45.100 -0.008 0.000 0.854 155 G HN 0.878 nan 8.290 nan 0.000 0.560 156 M N -0.181 119.420 119.600 0.001 0.000 2.751 156 M HA -0.156 3.991 4.480 -0.555 0.000 0.199 156 M C 0.179 176.488 176.300 0.015 0.000 0.550 156 M CA 0.894 56.198 55.300 0.008 0.000 0.640 156 M CB -2.848 29.756 32.600 0.006 0.000 2.351 156 M HN 0.479 nan 8.290 nan 0.000 0.613 157 T N 0.957 115.519 114.554 0.013 0.000 2.829 157 T HA 0.705 4.722 4.350 -0.555 0.000 0.282 157 T C 0.252 174.966 174.700 0.022 0.000 0.990 157 T CA -0.050 62.059 62.100 0.014 0.000 1.028 157 T CB 1.826 70.696 68.868 0.004 0.000 0.951 157 T HN 0.403 nan 8.240 nan 0.000 0.460 158 A N 2.956 125.795 122.820 0.032 0.000 2.318 158 A HA 0.730 4.717 4.320 -0.555 0.000 0.324 158 A C -0.532 177.053 177.584 0.002 0.000 1.170 158 A CA -0.613 51.459 52.037 0.059 0.000 0.810 158 A CB 0.843 19.924 19.000 0.134 0.000 1.198 158 A HN 0.666 nan 8.150 nan 0.000 0.484 159 V N 4.422 124.350 119.914 0.023 0.000 2.370 159 V HA 0.287 4.074 4.120 -0.555 0.000 0.283 159 V C -0.268 175.887 176.094 0.103 0.000 1.023 159 V CA -0.730 61.558 62.300 -0.021 0.000 0.857 159 V CB 0.956 32.772 31.823 -0.012 0.000 0.985 159 V HN 0.921 nan 8.190 nan 0.000 0.443 160 H N 2.788 121.861 119.070 0.004 0.000 2.607 160 H HA 0.245 4.467 4.556 -0.556 0.000 0.367 160 H C 0.520 175.872 175.328 0.039 0.000 1.181 160 H CA -0.616 55.442 56.048 0.017 0.000 1.402 160 H CB 0.518 30.280 29.762 0.001 0.000 1.474 160 H HN 0.773 nan 8.280 nan 0.000 0.596 161 Q N 0.196 120.106 119.800 0.183 0.000 2.349 161 Q HA 0.045 4.052 4.340 -0.555 0.000 0.287 161 Q C -0.563 175.587 176.000 0.250 0.000 1.044 161 Q CA 0.007 55.865 55.803 0.092 0.000 0.918 161 Q CB 0.196 28.982 28.738 0.080 0.000 1.242 161 Q HN 0.664 nan 8.270 nan 0.000 0.405 162 F N -1.985 118.046 119.950 0.136 0.000 2.619 162 F HA -0.289 3.906 4.527 -0.552 0.000 0.425 162 F C 0.299 176.137 175.800 0.064 0.000 0.575 162 F CA 0.370 58.424 58.000 0.091 0.000 1.289 162 F CB -2.039 36.980 39.000 0.032 0.000 1.859 162 F HN 0.684 nan 8.300 nan 0.000 0.280 163 C N 2.377 121.798 119.300 0.202 0.000 2.676 163 C HA 0.474 4.600 4.460 -0.555 0.000 0.416 163 C C 1.065 176.130 174.990 0.124 0.000 1.299 163 C CA -0.335 58.772 59.018 0.148 0.000 2.048 163 C CB -0.178 27.626 27.740 0.106 0.000 2.713 163 C HN 0.179 nan 8.230 nan 0.000 0.624 164 I N 4.276 124.937 120.570 0.151 0.000 2.378 164 I HA 0.361 4.198 4.170 -0.555 0.000 0.291 164 I C -0.386 175.856 176.117 0.208 0.000 0.992 164 I CA -0.208 61.196 61.300 0.173 0.000 1.154 164 I CB 0.926 39.044 38.000 0.198 0.000 1.315 164 I HN 0.352 nan 8.210 nan 0.000 0.448 165 I N 5.413 126.051 120.570 0.114 0.000 2.330 165 I HA 0.319 4.156 4.170 -0.555 0.000 0.289 165 I C 0.925 177.046 176.117 0.007 0.000 1.001 165 I CA -0.136 61.196 61.300 0.053 0.000 1.193 165 I CB 0.828 38.836 38.000 0.013 0.000 1.345 165 I HN 0.594 nan 8.210 nan 0.000 0.461 166 G N 4.435 113.181 108.800 -0.091 0.000 2.667 166 G HA2 0.418 4.045 3.960 -0.555 0.000 0.250 166 G HA3 0.418 4.045 3.960 -0.555 0.000 0.250 166 G C 0.196 174.969 174.900 -0.211 0.000 1.212 166 G CA -0.385 44.585 45.100 -0.216 0.000 0.874 166 G HN 0.802 nan 8.290 nan 0.000 0.561 167 A N 0.050 122.718 122.820 -0.253 0.000 2.540 167 A HA 0.374 4.361 4.320 -0.555 0.000 0.239 167 A C 0.986 178.466 177.584 -0.173 0.000 1.061 167 A CA 0.533 52.449 52.037 -0.201 0.000 0.758 167 A CB -0.307 18.613 19.000 -0.133 0.000 0.991 167 A HN 1.218 nan 8.150 nan 0.000 0.502 168 H N -1.189 117.866 119.070 -0.025 0.000 3.179 168 H HA -0.157 4.066 4.556 -0.554 0.000 0.250 168 H C 0.167 175.474 175.328 -0.035 0.000 1.142 168 H CA 0.756 56.807 56.048 0.005 0.000 1.165 168 H CB -2.172 27.589 29.762 -0.001 0.000 1.253 168 H HN 0.442 nan 8.280 nan 0.000 0.325 169 V N 1.493 121.409 119.914 0.003 0.000 2.740 169 V HA 0.053 3.840 4.120 -0.555 0.000 0.303 169 V C 0.958 177.065 176.094 0.021 0.000 1.054 169 V CA 0.567 62.865 62.300 -0.003 0.000 1.106 169 V CB 1.396 33.194 31.823 -0.042 0.000 0.957 169 V HN 0.251 nan 8.190 nan 0.000 0.486 170 M N 5.371 124.986 119.600 0.026 0.000 2.125 170 M HA 0.514 4.661 4.480 -0.555 0.000 0.321 170 M C -1.312 175.000 176.300 0.020 0.000 0.983 170 M CA -0.393 54.919 55.300 0.020 0.000 0.934 170 M CB 1.471 34.080 32.600 0.015 0.000 1.542 170 M HN 0.428 nan 8.290 nan 0.000 0.424 171 V N 4.881 124.802 119.914 0.012 0.000 2.370 171 V HA 0.574 4.361 4.120 -0.555 0.000 0.279 171 V C 0.888 176.983 176.094 0.002 0.000 1.029 171 V CA -0.686 61.623 62.300 0.015 0.000 0.870 171 V CB 1.056 32.885 31.823 0.010 0.000 0.984 171 V HN 0.986 nan 8.190 nan 0.000 0.451 172 G N 3.262 112.059 108.800 -0.004 0.000 2.667 172 G HA2 0.456 4.083 3.960 -0.555 0.000 0.250 172 G HA3 0.456 4.083 3.960 -0.555 0.000 0.250 172 G C 0.559 175.449 174.900 -0.018 0.000 1.212 172 G CA 0.136 45.220 45.100 -0.027 0.000 0.874 172 G HN 1.037 nan 8.290 nan 0.000 0.561 173 G N -2.219 106.567 108.800 -0.024 0.000 2.636 173 G HA2 0.354 3.981 3.960 -0.555 0.000 0.246 173 G HA3 0.354 3.981 3.960 -0.555 0.000 0.246 173 G C 0.744 175.639 174.900 -0.009 0.000 1.216 173 G CA 0.402 45.493 45.100 -0.015 0.000 0.854 173 G HN 1.490 nan 8.290 nan 0.000 0.572 174 C N -0.031 119.269 119.300 0.000 0.000 4.235 174 C HA -0.105 4.022 4.460 -0.555 0.000 0.301 174 C C 1.164 176.165 174.990 0.020 0.000 1.409 174 C CA 0.345 59.369 59.018 0.009 0.000 2.024 174 C CB -3.068 24.674 27.740 0.003 0.000 1.286 174 C HN 0.755 nan 8.230 nan 0.000 0.746 175 S N -0.635 115.079 115.700 0.022 0.000 2.648 175 S HA 0.827 4.964 4.470 -0.555 0.000 0.305 175 S C 0.346 174.966 174.600 0.032 0.000 1.094 175 S CA 0.155 58.376 58.200 0.034 0.000 0.983 175 S CB 2.004 65.221 63.200 0.028 0.000 1.101 175 S HN 0.919 nan 8.310 nan 0.000 0.514 176 G N 0.628 109.451 108.800 0.039 0.000 2.644 176 G HA2 0.548 4.175 3.960 -0.555 0.000 0.300 176 G HA3 0.548 4.175 3.960 -0.555 0.000 0.300 176 G C -1.290 173.502 174.900 -0.181 0.000 1.395 176 G CA -0.365 44.716 45.100 -0.032 0.000 0.964 176 G HN 0.554 nan 8.290 nan 0.000 0.511 177 V N 2.392 122.102 119.914 -0.342 0.000 2.333 177 V HA 0.489 4.276 4.120 -0.555 0.000 0.274 177 V C 0.947 176.715 176.094 -0.543 0.000 1.028 177 V CA 0.206 62.330 62.300 -0.293 0.000 0.851 177 V CB 1.099 32.843 31.823 -0.132 0.000 1.000 177 V HN 0.942 nan 8.190 nan 0.000 0.456 178 A N 4.177 126.734 122.820 -0.440 0.000 2.288 178 A HA 0.345 4.332 4.320 -0.555 0.000 0.216 178 A C 0.794 178.339 177.584 -0.065 0.000 1.199 178 A CA 0.219 52.049 52.037 -0.345 0.000 0.891 178 A CB 0.331 18.953 19.000 -0.631 0.000 0.923 178 A HN 0.740 nan 8.150 nan 0.000 0.500 179 Q N -0.333 119.456 119.800 -0.019 0.000 3.017 179 Q HA 0.318 4.325 4.340 -0.555 0.000 0.299 179 Q C -1.480 174.588 176.000 0.115 0.000 1.046 179 Q CA -1.163 54.681 55.803 0.069 0.000 0.821 179 Q CB 0.739 29.531 28.738 0.090 0.000 1.481 179 Q HN 0.238 nan 8.270 nan 0.000 0.494 180 D N 0.856 121.366 120.400 0.182 0.000 2.341 180 D HA 0.234 4.541 4.640 -0.555 0.000 0.245 180 D C -0.860 175.645 176.300 0.342 0.000 1.106 180 D CA 0.043 54.220 54.000 0.295 0.000 0.905 180 D CB 1.299 42.313 40.800 0.357 0.000 1.202 180 D HN 0.054 nan 8.370 nan 0.000 0.426 181 V N 3.722 123.800 119.914 0.274 0.000 2.357 181 V HA 0.253 4.040 4.120 -0.555 0.000 0.284 181 V C -2.160 173.764 176.094 -0.284 0.000 1.018 181 V CA -1.755 60.598 62.300 0.088 0.000 0.841 181 V CB 1.569 33.420 31.823 0.047 0.000 0.991 181 V HN 0.351 nan 8.190 nan 0.000 0.437 182 P HA 0.169 nan 4.420 nan 0.000 0.270 182 P C -2.556 174.293 177.300 -0.751 0.000 1.223 182 P CA -1.087 61.349 63.100 -1.107 0.000 0.785 182 P CB -0.181 31.379 31.700 -0.233 0.000 0.923 183 P HA -0.040 nan 4.420 nan 0.000 0.269 183 P C -0.521 176.382 177.300 -0.663 0.000 1.215 183 P CA 0.465 63.002 63.100 -0.938 0.000 0.780 183 P CB -0.041 30.841 31.700 -1.363 0.000 0.898 184 Y N -2.688 117.497 120.300 -0.192 0.000 4.929 184 Y HA -0.199 4.018 4.550 -0.555 0.000 0.252 184 Y C 0.454 176.328 175.900 -0.044 0.000 0.950 184 Y CA 0.074 58.093 58.100 -0.133 0.000 1.935 184 Y CB -2.530 35.825 38.460 -0.176 0.000 1.440 184 Y HN 0.052 nan 8.280 nan 0.000 0.567 185 V N 2.123 122.102 119.914 0.108 0.000 2.612 185 V HA 0.416 4.203 4.120 -0.555 0.000 0.301 185 V C 0.734 176.877 176.094 0.082 0.000 1.046 185 V CA -1.058 61.331 62.300 0.149 0.000 0.946 185 V CB 2.034 34.002 31.823 0.241 0.000 1.003 185 V HN 0.119 nan 8.190 nan 0.000 0.459 186 I N 3.327 123.943 120.570 0.078 0.000 2.342 186 I HA 0.630 4.467 4.170 -0.555 0.000 0.291 186 I C 0.340 176.551 176.117 0.156 0.000 1.010 186 I CA -0.019 61.333 61.300 0.086 0.000 1.308 186 I CB 1.351 39.392 38.000 0.068 0.000 1.400 186 I HN 0.702 nan 8.210 nan 0.000 0.488 187 A N 6.523 129.425 122.820 0.137 0.000 2.365 187 A HA 0.858 4.844 4.320 -0.555 0.000 0.318 187 A C -0.912 176.778 177.584 0.176 0.000 1.091 187 A CA -0.498 51.648 52.037 0.180 0.000 0.763 187 A CB 1.436 20.498 19.000 0.103 0.000 1.248 187 A HN 0.739 nan 8.150 nan 0.000 0.442 188 Q N 0.460 120.429 119.800 0.281 0.000 2.391 188 Q HA 0.666 4.673 4.340 -0.555 0.000 0.279 188 Q C -0.236 175.900 176.000 0.227 0.000 1.028 188 Q CA -0.439 55.451 55.803 0.146 0.000 0.836 188 Q CB 2.370 31.039 28.738 -0.114 0.000 1.414 188 Q HN 2.286 nan 8.270 nan 0.000 0.397 189 G N 1.566 110.438 108.800 0.120 0.000 2.434 189 G HA2 -0.019 3.608 3.960 -0.555 0.000 0.671 189 G HA3 -0.019 3.608 3.960 -0.555 0.000 0.671 189 G C -1.627 173.340 174.900 0.112 0.000 1.280 189 G CA -0.671 44.504 45.100 0.125 0.000 0.975 189 G HN 0.654 nan 8.290 nan 0.000 0.510 190 N N -0.534 118.231 118.700 0.109 0.000 2.581 190 N HA 0.449 4.856 4.740 -0.555 0.000 0.279 190 N C -0.422 175.129 175.510 0.068 0.000 1.124 190 N CA -0.461 52.670 53.050 0.135 0.000 0.833 190 N CB 0.478 39.031 38.487 0.110 0.000 1.338 190 N HN 0.696 nan 8.380 nan 0.000 0.533 191 H N 1.026 120.130 119.070 0.056 0.000 2.629 191 H HA 0.453 4.676 4.556 -0.556 0.000 0.357 191 H C 0.418 175.772 175.328 0.043 0.000 1.121 191 H CA -0.686 55.387 56.048 0.042 0.000 1.406 191 H CB 1.066 30.858 29.762 0.049 0.000 1.456 191 H HN 0.608 nan 8.280 nan 0.000 0.579 192 A N 2.388 125.305 122.820 0.162 0.000 2.462 192 A HA 0.258 4.245 4.320 -0.555 0.000 0.243 192 A C 0.437 178.085 177.584 0.106 0.000 1.076 192 A CA -0.022 52.092 52.037 0.128 0.000 0.773 192 A CB -0.040 19.011 19.000 0.084 0.000 1.010 192 A HN 0.784 nan 8.150 nan 0.000 0.493 193 T N 0.215 114.828 114.554 0.099 0.000 2.916 193 T HA 0.778 4.795 4.350 -0.555 0.000 0.292 193 T C -3.117 171.488 174.700 -0.158 0.000 1.055 193 T CA -2.108 59.955 62.100 -0.063 0.000 1.009 193 T CB 1.930 70.695 68.868 -0.172 0.000 1.118 193 T HN 0.455 nan 8.240 nan 0.000 0.497 194 P HA 0.357 nan 4.420 nan 0.000 0.279 194 P C -1.101 175.929 177.300 -0.450 0.000 1.239 194 P CA -0.487 62.437 63.100 -0.293 0.000 0.789 194 P CB 0.345 31.667 31.700 -0.629 0.000 0.933 195 F N 1.514 121.449 119.950 -0.025 0.000 2.749 195 F HA 0.432 4.626 4.527 -0.555 0.000 0.380 195 F C 1.254 176.989 175.800 -0.109 0.000 1.365 195 F CA 0.259 58.235 58.000 -0.039 0.000 1.186 195 F CB 0.503 39.479 39.000 -0.040 0.000 1.080 195 F HN 0.638 nan 8.300 nan 0.000 0.513 196 G N -0.083 108.651 108.800 -0.109 0.000 2.698 196 G HA2 -0.121 3.506 3.960 -0.555 0.000 0.225 196 G HA3 -0.121 3.506 3.960 -0.555 0.000 0.225 196 G C -1.002 173.559 174.900 -0.566 0.000 1.345 196 G CA -0.970 43.749 45.100 -0.634 0.000 0.871 196 G HN 0.083 nan 8.290 nan 0.000 0.540 197 V N 0.844 120.429 119.914 -0.549 0.000 2.649 197 V HA 0.367 4.154 4.120 -0.555 0.000 0.292 197 V C 1.079 177.086 176.094 -0.145 0.000 1.055 197 V CA 0.135 62.277 62.300 -0.263 0.000 1.023 197 V CB 1.628 33.314 31.823 -0.228 0.000 0.992 197 V HN 0.839 nan 8.190 nan 0.000 0.480 198 N N 3.540 122.196 118.700 -0.075 0.000 3.027 198 N HA 0.124 4.531 4.740 -0.555 0.000 0.309 198 N C 0.880 176.320 175.510 -0.117 0.000 1.222 198 N CA 0.279 53.290 53.050 -0.065 0.000 1.187 198 N CB -0.370 38.109 38.487 -0.013 0.000 1.458 198 N HN 0.663 nan 8.380 nan 0.000 0.535 199 I N -0.220 120.275 120.570 -0.125 0.000 2.179 199 I HA -0.207 3.630 4.170 -0.555 0.000 0.242 199 I C 2.308 178.356 176.117 -0.115 0.000 1.088 199 I CA 0.901 62.116 61.300 -0.141 0.000 1.357 199 I CB -0.096 37.833 38.000 -0.119 0.000 1.051 199 I HN 0.480 nan 8.210 nan 0.000 0.409 200 E N 1.403 121.556 120.200 -0.078 0.000 2.077 200 E HA -0.204 3.813 4.350 -0.555 0.000 0.193 200 E C 2.209 178.782 176.600 -0.045 0.000 0.989 200 E CA 1.636 58.005 56.400 -0.052 0.000 0.800 200 E CB -0.237 29.442 29.700 -0.036 0.000 0.746 200 E HN 0.506 nan 8.360 nan 0.000 0.452 201 G N 1.648 110.419 108.800 -0.048 0.000 2.446 201 G HA2 -0.232 3.395 3.960 -0.555 0.000 0.217 201 G HA3 -0.232 3.395 3.960 -0.555 0.000 0.217 201 G C 1.799 176.648 174.900 -0.084 0.000 1.168 201 G CA 0.871 45.957 45.100 -0.023 0.000 0.771 201 G HN 0.248 nan 8.290 nan 0.000 0.551 202 L N -0.113 120.970 121.223 -0.232 0.000 2.083 202 L HA -0.045 3.962 4.340 -0.555 0.000 0.209 202 L C 2.987 179.803 176.870 -0.090 0.000 1.083 202 L CA 1.105 55.685 54.840 -0.434 0.000 0.752 202 L CB -0.373 41.239 42.059 -0.744 0.000 0.899 202 L HN 0.168 nan 8.230 nan 0.000 0.433 203 K N 0.604 120.962 120.400 -0.069 0.000 2.026 203 K HA -0.211 3.776 4.320 -0.555 0.000 0.208 203 K C 2.199 178.813 176.600 0.024 0.000 1.048 203 K CA 1.823 58.105 56.287 -0.008 0.000 0.929 203 K CB -0.210 32.274 32.500 -0.026 0.000 0.713 203 K HN 0.360 nan 8.250 nan 0.000 0.439 204 R N 1.046 121.557 120.500 0.017 0.000 2.152 204 R HA -0.084 3.923 4.340 -0.555 0.000 0.232 204 R C 1.578 177.913 176.300 0.058 0.000 1.117 204 R CA 1.344 57.465 56.100 0.035 0.000 0.981 204 R CB -0.171 30.151 30.300 0.037 0.000 0.870 204 R HN 0.014 nan 8.270 nan 0.000 0.451 205 R N -0.012 120.536 120.500 0.080 0.000 2.334 205 R HA 0.157 4.164 4.340 -0.555 0.000 0.220 205 R C 0.394 176.741 176.300 0.079 0.000 0.917 205 R CA 0.513 56.667 56.100 0.091 0.000 1.073 205 R CB 0.699 31.046 30.300 0.079 0.000 1.056 205 R HN 0.588 nan 8.270 nan 0.000 0.506 206 G N 0.560 109.407 108.800 0.079 0.000 2.137 206 G HA2 -0.274 3.353 3.960 -0.555 0.000 0.237 206 G HA3 -0.274 3.353 3.960 -0.555 0.000 0.237 206 G C -0.108 174.765 174.900 -0.044 0.000 1.002 206 G CA -0.520 44.582 45.100 0.003 0.000 0.702 206 G HN 0.167 nan 8.290 nan 0.000 0.515 207 F N 2.155 122.026 119.950 -0.132 0.000 2.471 207 F HA 0.488 4.682 4.527 -0.556 0.000 0.353 207 F C 1.524 177.261 175.800 -0.104 0.000 1.113 207 F CA 0.180 58.093 58.000 -0.145 0.000 1.262 207 F CB 1.009 39.876 39.000 -0.222 0.000 1.146 207 F HN 0.325 nan 8.300 nan 0.000 0.578 208 S N 3.425 119.150 115.700 0.040 0.000 2.603 208 S HA 0.254 4.391 4.470 -0.555 0.000 0.268 208 S C 1.418 176.032 174.600 0.023 0.000 1.317 208 S CA -0.709 57.502 58.200 0.019 0.000 1.012 208 S CB 0.967 64.172 63.200 0.008 0.000 0.926 208 S HN 0.767 nan 8.310 nan 0.000 0.539 209 R N 0.590 121.093 120.500 0.005 0.000 2.103 209 R HA -0.166 3.841 4.340 -0.555 0.000 0.242 209 R C 1.922 178.203 176.300 -0.032 0.000 1.142 209 R CA 2.278 58.369 56.100 -0.014 0.000 0.960 209 R CB -0.454 29.841 30.300 -0.009 0.000 0.858 209 R HN 0.804 nan 8.270 nan 0.000 0.439 210 E N -0.312 119.885 120.200 -0.005 0.000 2.106 210 E HA -0.114 3.903 4.350 -0.555 0.000 0.192 210 E C 1.762 178.290 176.600 -0.120 0.000 0.984 210 E CA 1.334 57.720 56.400 -0.023 0.000 0.806 210 E CB -0.182 29.604 29.700 0.142 0.000 0.750 210 E HN 0.405 nan 8.360 nan 0.000 0.458 211 A N 0.576 123.389 122.820 -0.012 0.000 1.898 211 A HA -0.126 3.861 4.320 -0.555 0.000 0.216 211 A C 2.226 179.750 177.584 -0.100 0.000 1.181 211 A CA 1.089 53.125 52.037 -0.001 0.000 0.620 211 A CB -0.586 18.490 19.000 0.128 0.000 0.819 211 A HN 0.190 nan 8.150 nan 0.000 0.442 212 I N -0.540 119.972 120.570 -0.095 0.000 2.252 212 I HA -0.203 3.634 4.170 -0.555 0.000 0.245 212 I C 2.553 178.569 176.117 -0.168 0.000 1.102 212 I CA 1.651 62.852 61.300 -0.165 0.000 1.385 212 I CB -0.622 37.296 38.000 -0.136 0.000 1.064 212 I HN 0.235 nan 8.210 nan 0.000 0.414 213 T N 0.862 115.318 114.554 -0.164 0.000 2.708 213 T HA -0.177 3.840 4.350 -0.555 0.000 0.266 213 T C 2.083 176.647 174.700 -0.227 0.000 1.037 213 T CA 1.540 63.535 62.100 -0.175 0.000 1.146 213 T CB -0.331 68.435 68.868 -0.170 0.000 0.865 213 T HN 0.478 nan 8.240 nan 0.000 0.435 214 A N 1.021 123.625 122.820 -0.360 0.000 1.902 214 A HA -0.034 3.953 4.320 -0.555 0.000 0.217 214 A C 2.285 179.780 177.584 -0.147 0.000 1.181 214 A CA 1.285 53.089 52.037 -0.389 0.000 0.623 214 A CB -0.795 17.833 19.000 -0.621 0.000 0.818 214 A HN 0.529 nan 8.150 nan 0.000 0.443 215 I N -0.974 119.530 120.570 -0.111 0.000 2.226 215 I HA -0.262 3.575 4.170 -0.555 0.000 0.245 215 I C 2.751 178.898 176.117 0.050 0.000 1.100 215 I CA 1.329 62.638 61.300 0.014 0.000 1.374 215 I CB -0.292 37.569 38.000 -0.231 0.000 1.057 215 I HN 0.274 nan 8.210 nan 0.000 0.413 216 R N 0.519 120.999 120.500 -0.034 0.000 2.096 216 R HA -0.136 3.871 4.340 -0.555 0.000 0.235 216 R C 2.066 178.394 176.300 0.046 0.000 1.127 216 R CA 1.360 57.462 56.100 0.002 0.000 0.968 216 R CB -0.368 29.895 30.300 -0.061 0.000 0.861 216 R HN 0.384 nan 8.270 nan 0.000 0.440 217 N N 0.616 119.301 118.700 -0.025 0.000 2.188 217 N HA -0.098 4.309 4.740 -0.555 0.000 0.184 217 N C 1.574 177.054 175.510 -0.050 0.000 1.018 217 N CA 1.385 54.417 53.050 -0.029 0.000 0.858 217 N CB -0.230 38.218 38.487 -0.064 0.000 0.989 217 N HN 0.215 nan 8.380 nan 0.000 0.426 218 A N 0.097 122.847 122.820 -0.117 0.000 1.898 218 A HA -0.161 3.826 4.320 -0.555 0.000 0.216 218 A C 2.141 179.554 177.584 -0.286 0.000 1.181 218 A CA 0.942 52.785 52.037 -0.323 0.000 0.620 218 A CB -0.975 17.593 19.000 -0.721 0.000 0.819 218 A HN 0.399 nan 8.150 nan 0.000 0.442 219 Y N 0.848 121.037 120.300 -0.184 0.000 2.128 219 Y HA -0.254 3.963 4.550 -0.556 0.000 0.284 219 Y C 2.288 178.229 175.900 0.067 0.000 1.154 219 Y CA 2.408 60.534 58.100 0.044 0.000 1.149 219 Y CB -0.164 38.396 38.460 0.166 0.000 0.976 219 Y HN 0.263 nan 8.280 nan 0.000 0.505 220 K N 0.034 120.566 120.400 0.221 0.000 2.097 220 K HA -0.181 3.806 4.320 -0.555 0.000 0.206 220 K C 2.039 178.629 176.600 -0.017 0.000 1.049 220 K CA 1.698 58.060 56.287 0.125 0.000 0.933 220 K CB -0.353 32.212 32.500 0.109 0.000 0.717 220 K HN 0.361 nan 8.250 nan 0.000 0.442 221 L N 0.758 121.941 121.223 -0.067 0.000 2.042 221 L HA -0.231 3.776 4.340 -0.555 0.000 0.210 221 L C 2.315 179.078 176.870 -0.178 0.000 1.076 221 L CA 1.317 56.093 54.840 -0.107 0.000 0.749 221 L CB -0.383 41.610 42.059 -0.110 0.000 0.893 221 L HN 0.186 nan 8.230 nan 0.000 0.432 222 I N -2.080 118.316 120.570 -0.288 0.000 2.233 222 I HA -0.283 3.554 4.170 -0.555 0.000 0.243 222 I C 1.844 177.639 176.117 -0.536 0.000 1.093 222 I CA 1.479 62.484 61.300 -0.491 0.000 1.380 222 I CB -0.113 37.444 38.000 -0.738 0.000 1.067 222 I HN 0.148 nan 8.210 nan 0.000 0.413 223 Y N -0.604 119.529 120.300 -0.278 0.000 2.498 223 Y HA 0.130 4.347 4.550 -0.555 0.000 0.259 223 Y C 2.401 178.221 175.900 -0.134 0.000 1.086 223 Y CA 0.089 58.029 58.100 -0.267 0.000 1.287 223 Y CB 0.092 38.238 38.460 -0.524 0.000 1.146 223 Y HN 0.011 nan 8.280 nan 0.000 0.523 224 R N -0.204 120.321 120.500 0.042 0.000 2.221 224 R HA 0.035 4.041 4.340 -0.555 0.000 0.195 224 R C 2.024 178.331 176.300 0.011 0.000 0.956 224 R CA 1.116 57.245 56.100 0.048 0.000 1.064 224 R CB -0.363 29.985 30.300 0.080 0.000 1.049 224 R HN 0.082 nan 8.270 nan 0.000 0.534 225 S N -0.475 115.214 115.700 -0.017 0.000 2.419 225 S HA 0.052 4.189 4.470 -0.555 0.000 0.233 225 S C 1.686 176.271 174.600 -0.026 0.000 1.016 225 S CA 1.012 59.197 58.200 -0.025 0.000 0.974 225 S CB -0.372 62.802 63.200 -0.043 0.000 0.786 225 S HN 0.713 nan 8.310 nan 0.000 0.492 226 G N 0.776 109.557 108.800 -0.032 0.000 2.199 226 G HA2 -0.266 3.361 3.960 -0.555 0.000 0.254 226 G HA3 -0.266 3.361 3.960 -0.555 0.000 0.254 226 G C 0.065 174.940 174.900 -0.041 0.000 0.982 226 G CA 0.385 45.468 45.100 -0.028 0.000 0.632 226 G HN 0.655 nan 8.290 nan 0.000 0.529 227 K N 1.369 121.735 120.400 -0.056 0.000 2.168 227 K HA 0.504 4.491 4.320 -0.555 0.000 0.258 227 K C 1.206 177.755 176.600 -0.085 0.000 1.010 227 K CA 0.275 56.523 56.287 -0.064 0.000 0.929 227 K CB 0.496 32.956 32.500 -0.067 0.000 0.998 227 K HN 0.352 nan 8.250 nan 0.000 0.479 228 T N -0.786 113.718 114.554 -0.083 0.000 2.860 228 T HA 0.029 4.046 4.350 -0.555 0.000 0.299 228 T C 1.172 175.787 174.700 -0.142 0.000 1.045 228 T CA -0.742 61.298 62.100 -0.100 0.000 1.071 228 T CB 0.612 69.431 68.868 -0.082 0.000 0.985 228 T HN 0.441 nan 8.240 nan 0.000 0.537 229 L N 0.890 122.007 121.223 -0.177 0.000 2.079 229 L HA -0.038 3.969 4.340 -0.555 0.000 0.210 229 L C 1.947 178.664 176.870 -0.256 0.000 1.081 229 L CA 1.898 56.578 54.840 -0.267 0.000 0.752 229 L CB -1.179 40.696 42.059 -0.307 0.000 0.896 229 L HN 0.744 nan 8.230 nan 0.000 0.433 230 D N -0.326 119.967 120.400 -0.178 0.000 2.123 230 D HA -0.192 4.115 4.640 -0.555 0.000 0.196 230 D C 2.132 178.365 176.300 -0.112 0.000 0.992 230 D CA 1.406 55.323 54.000 -0.138 0.000 0.833 230 D CB 0.045 40.788 40.800 -0.096 0.000 0.954 230 D HN 0.521 nan 8.370 nan 0.000 0.455 231 E N -0.222 119.917 120.200 -0.102 0.000 2.106 231 E HA -0.113 3.904 4.350 -0.555 0.000 0.192 231 E C 2.205 178.756 176.600 -0.081 0.000 0.984 231 E CA 0.951 57.304 56.400 -0.077 0.000 0.806 231 E CB 0.184 29.844 29.700 -0.067 0.000 0.750 231 E HN 0.288 nan 8.360 nan 0.000 0.458 232 V N -1.201 118.644 119.914 -0.115 0.000 3.052 232 V HA -0.021 3.766 4.120 -0.555 0.000 0.254 232 V C 1.770 177.818 176.094 -0.076 0.000 1.100 232 V CA 0.784 63.023 62.300 -0.102 0.000 1.112 232 V CB -0.180 31.564 31.823 -0.131 0.000 0.738 232 V HN 0.043 nan 8.190 nan 0.000 0.469 233 K N 1.550 121.877 120.400 -0.121 0.000 2.034 233 K HA -0.111 3.876 4.320 -0.555 0.000 0.214 233 K C 0.109 176.738 176.600 0.048 0.000 1.051 233 K CA 2.320 58.580 56.287 -0.045 0.000 0.931 233 K CB -1.578 30.856 32.500 -0.110 0.000 0.715 233 K HN 0.516 nan 8.250 nan 0.000 0.446 234 P HA -0.151 nan 4.420 nan 0.000 0.218 234 P C 0.668 177.989 177.300 0.036 0.000 1.149 234 P CA 1.427 64.545 63.100 0.031 0.000 0.817 234 P CB -0.012 31.694 31.700 0.011 0.000 0.785 235 E N -0.213 119.998 120.200 0.019 0.000 2.106 235 E HA -0.107 3.910 4.350 -0.555 0.000 0.192 235 E C 2.227 178.851 176.600 0.040 0.000 0.984 235 E CA 0.819 57.231 56.400 0.020 0.000 0.806 235 E CB -0.504 29.193 29.700 -0.004 0.000 0.750 235 E HN 0.288 nan 8.360 nan 0.000 0.458 236 I N 1.253 121.857 120.570 0.056 0.000 2.252 236 I HA -0.229 3.608 4.170 -0.555 0.000 0.245 236 I C 2.553 178.748 176.117 0.131 0.000 1.102 236 I CA 0.867 62.219 61.300 0.087 0.000 1.385 236 I CB -0.213 37.873 38.000 0.143 0.000 1.064 236 I HN 0.055 nan 8.210 nan 0.000 0.414 237 A N 0.113 123.015 122.820 0.136 0.000 1.933 237 A HA -0.267 3.720 4.320 -0.555 0.000 0.218 237 A C 2.268 179.910 177.584 0.098 0.000 1.175 237 A CA 1.916 54.029 52.037 0.127 0.000 0.628 237 A CB -0.603 18.465 19.000 0.113 0.000 0.814 237 A HN 0.476 nan 8.150 nan 0.000 0.444 238 E N -0.675 119.571 120.200 0.078 0.000 2.051 238 E HA -0.205 3.812 4.350 -0.555 0.000 0.192 238 E C 1.873 178.521 176.600 0.081 0.000 0.991 238 E CA 1.311 57.749 56.400 0.064 0.000 0.799 238 E CB -0.212 29.517 29.700 0.048 0.000 0.748 238 E HN 0.421 nan 8.360 nan 0.000 0.449 239 L N 0.666 121.952 121.223 0.105 0.000 2.079 239 L HA -0.107 3.900 4.340 -0.555 0.000 0.210 239 L C 2.117 179.113 176.870 0.210 0.000 1.081 239 L CA 2.069 57.008 54.840 0.167 0.000 0.752 239 L CB -0.582 41.562 42.059 0.142 0.000 0.896 239 L HN 0.192 nan 8.230 nan 0.000 0.433 240 A N -1.240 121.681 122.820 0.169 0.000 2.168 240 A HA -0.108 3.879 4.320 -0.555 0.000 0.215 240 A C 1.999 179.641 177.584 0.096 0.000 1.152 240 A CA 1.028 53.166 52.037 0.168 0.000 0.716 240 A CB -0.495 18.609 19.000 0.173 0.000 0.794 240 A HN 0.590 nan 8.150 nan 0.000 0.465 241 E N -0.412 119.823 120.200 0.059 0.000 2.153 241 E HA -0.120 3.897 4.350 -0.555 0.000 0.194 241 E C 1.473 178.037 176.600 -0.060 0.000 0.988 241 E CA 1.667 58.073 56.400 0.009 0.000 0.811 241 E CB -0.254 29.451 29.700 0.008 0.000 0.746 241 E HN 0.603 nan 8.360 nan 0.000 0.466 242 T N -0.473 114.003 114.554 -0.130 0.000 3.033 242 T HA 0.016 4.032 4.350 -0.555 0.000 0.248 242 T C 0.015 174.399 174.700 -0.527 0.000 1.040 242 T CA 0.426 62.281 62.100 -0.409 0.000 1.133 242 T CB 0.044 68.516 68.868 -0.660 0.000 0.895 242 T HN 0.049 nan 8.240 nan 0.000 0.465 243 Y N 1.148 121.474 120.300 0.044 0.000 2.575 243 Y HA 0.369 4.586 4.550 -0.555 0.000 0.326 243 Y C -2.134 173.810 175.900 0.072 0.000 0.979 243 Y CA -3.002 55.127 58.100 0.049 0.000 1.286 243 Y CB 1.204 39.694 38.460 0.049 0.000 1.093 243 Y HN 0.022 nan 8.280 nan 0.000 0.501 244 P HA -0.170 nan 4.420 nan 0.000 0.216 244 P C 0.883 178.287 177.300 0.174 0.000 1.150 244 P CA 1.486 64.662 63.100 0.127 0.000 0.837 244 P CB 0.477 32.222 31.700 0.075 0.000 0.786 245 E N -0.740 119.578 120.200 0.197 0.000 2.219 245 E HA -0.124 3.893 4.350 -0.555 0.000 0.198 245 E C 1.808 178.613 176.600 0.342 0.000 0.998 245 E CA 0.852 57.408 56.400 0.260 0.000 0.818 245 E CB -1.096 28.742 29.700 0.231 0.000 0.741 245 E HN 0.093 nan 8.360 nan 0.000 0.477 246 V N 0.912 121.027 119.914 0.335 0.000 2.970 246 V HA -0.187 3.599 4.120 -0.555 0.000 0.260 246 V C 2.154 178.501 176.094 0.422 0.000 1.100 246 V CA 1.275 63.851 62.300 0.461 0.000 1.122 246 V CB -0.404 31.624 31.823 0.341 0.000 0.721 246 V HN 0.227 nan 8.190 nan 0.000 0.483 247 K N 0.859 121.424 120.400 0.275 0.000 2.152 247 K HA -0.216 3.771 4.320 -0.555 0.000 0.206 247 K C 2.200 178.892 176.600 0.153 0.000 1.048 247 K CA 1.418 57.824 56.287 0.199 0.000 0.933 247 K CB -0.284 32.304 32.500 0.146 0.000 0.721 247 K HN 0.461 nan 8.250 nan 0.000 0.447 248 A N 0.732 123.631 122.820 0.132 0.000 1.958 248 A HA -0.199 3.788 4.320 -0.555 0.000 0.221 248 A C 1.832 179.297 177.584 -0.199 0.000 1.178 248 A CA 1.584 53.588 52.037 -0.054 0.000 0.642 248 A CB -0.806 18.095 19.000 -0.167 0.000 0.816 248 A HN 0.359 nan 8.150 nan 0.000 0.453 249 F N 0.397 120.287 119.950 -0.101 0.000 2.075 249 F HA -0.143 4.051 4.527 -0.554 0.000 0.297 249 F C 2.825 178.262 175.800 -0.605 0.000 1.113 249 F CA 1.942 59.692 58.000 -0.417 0.000 1.218 249 F CB -1.101 37.719 39.000 -0.300 0.000 0.984 249 F HN 0.144 nan 8.300 nan 0.000 0.472 250 T N -0.470 114.094 114.554 0.016 0.000 2.684 250 T HA -0.198 3.819 4.350 -0.555 0.000 0.267 250 T C 1.421 176.177 174.700 0.093 0.000 1.036 250 T CA 1.746 63.934 62.100 0.146 0.000 1.148 250 T CB -0.450 68.537 68.868 0.198 0.000 0.863 250 T HN 0.158 nan 8.240 nan 0.000 0.436 251 D N 0.589 121.022 120.400 0.056 0.000 2.117 251 D HA -0.059 4.248 4.640 -0.555 0.000 0.197 251 D C 1.703 178.029 176.300 0.044 0.000 0.987 251 D CA 0.724 54.755 54.000 0.052 0.000 0.829 251 D CB -0.546 40.281 40.800 0.044 0.000 0.961 251 D HN 0.405 nan 8.370 nan 0.000 0.460 252 F N 0.967 120.822 119.950 -0.158 0.000 2.102 252 F HA -0.210 3.983 4.527 -0.556 0.000 0.298 252 F C 1.943 177.737 175.800 -0.010 0.000 1.105 252 F CA 1.182 59.090 58.000 -0.153 0.000 1.239 252 F CB -0.342 38.478 39.000 -0.300 0.000 0.991 252 F HN -0.204 nan 8.300 nan 0.000 0.474 253 F N 1.077 121.007 119.950 -0.034 0.000 2.161 253 F HA -0.114 4.080 4.527 -0.555 0.000 0.300 253 F C 2.662 178.357 175.800 -0.175 0.000 1.089 253 F CA 0.861 58.773 58.000 -0.147 0.000 1.282 253 F CB -1.811 37.225 39.000 0.059 0.000 1.010 253 F HN 0.120 nan 8.300 nan 0.000 0.485 254 A N -0.186 122.683 122.820 0.082 0.000 1.972 254 A HA -0.150 3.836 4.320 -0.555 0.000 0.219 254 A C 2.381 179.943 177.584 -0.038 0.000 1.169 254 A CA 1.358 53.414 52.037 0.031 0.000 0.635 254 A CB -0.493 18.535 19.000 0.045 0.000 0.810 254 A HN 0.313 nan 8.150 nan 0.000 0.446 255 R N -0.502 119.936 120.500 -0.104 0.000 2.140 255 R HA 0.072 4.079 4.340 -0.555 0.000 0.213 255 R C 0.981 177.181 176.300 -0.165 0.000 1.059 255 R CA 0.549 56.583 56.100 -0.110 0.000 1.000 255 R CB -0.173 30.075 30.300 -0.086 0.000 0.910 255 R HN 0.428 nan 8.270 nan 0.000 0.455 256 S N 0.599 116.099 115.700 -0.333 0.000 2.546 256 S HA -0.040 4.097 4.470 -0.555 0.000 0.290 256 S C 1.104 175.623 174.600 -0.135 0.000 1.290 256 S CA 0.537 58.544 58.200 -0.322 0.000 1.069 256 S CB 0.816 63.696 63.200 -0.533 0.000 0.846 256 S HN 0.454 nan 8.310 nan 0.000 0.495 257 T N 2.300 116.810 114.554 -0.074 0.000 2.969 257 T HA 0.324 4.341 4.350 -0.555 0.000 0.258 257 T C 1.108 175.786 174.700 -0.036 0.000 0.962 257 T CA -0.535 61.532 62.100 -0.056 0.000 0.903 257 T CB 0.082 68.912 68.868 -0.064 0.000 1.177 257 T HN 0.553 nan 8.240 nan 0.000 0.511 258 R N 1.598 122.100 120.500 0.003 0.000 2.362 258 R HA 0.472 4.479 4.340 -0.555 0.000 0.227 258 R C 1.290 177.616 176.300 0.043 0.000 0.905 258 R CA 0.582 56.700 56.100 0.030 0.000 1.067 258 R CB 0.341 30.685 30.300 0.074 0.000 1.078 258 R HN 0.627 nan 8.270 nan 0.000 0.516 259 G N 1.381 110.204 108.800 0.038 0.000 2.829 259 G HA2 -0.255 3.372 3.960 -0.555 0.000 0.628 259 G HA3 -0.255 3.372 3.960 -0.555 0.000 0.628 259 G C -0.578 174.398 174.900 0.126 0.000 1.412 259 G CA -0.836 44.300 45.100 0.059 0.000 0.864 259 G HN 0.119 nan 8.290 nan 0.000 0.544 260 L N 0.554 121.868 121.223 0.152 0.000 2.322 260 L HA 0.563 4.570 4.340 -0.555 0.000 0.279 260 L C 1.479 178.473 176.870 0.208 0.000 1.036 260 L CA -1.089 53.894 54.840 0.238 0.000 0.807 260 L CB 1.492 43.707 42.059 0.261 0.000 1.226 260 L HN 0.782 nan 8.230 nan 0.000 0.433 261 I N 0.291 120.990 120.570 0.216 0.000 2.845 261 I HA 0.137 3.974 4.170 -0.555 0.000 0.296 261 I C 0.045 176.286 176.117 0.207 0.000 1.216 261 I CA 0.449 61.848 61.300 0.164 0.000 1.438 261 I CB 0.154 38.223 38.000 0.115 0.000 1.342 261 I HN 0.684 nan 8.210 nan 0.000 0.577 262 R N 0.000 120.578 120.500 0.131 0.000 2.786 262 R HA 0.000 4.007 4.340 -0.555 0.000 0.208 262 R CA 0.000 56.176 56.100 0.127 0.000 0.921 262 R CB 0.000 30.399 30.300 0.165 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535