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 2i2t_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N -1.172 119.402 120.570 0.007 0.000 3.436 2 I HA 1.062 5.232 4.170 -0.000 0.000 0.300 2 I C -0.248 175.799 176.117 -0.115 0.000 1.131 2 I CA -0.716 60.571 61.300 -0.023 0.000 1.001 2 I CB 2.036 39.952 38.000 -0.141 0.000 1.305 2 I HN 0.624 nan 8.210 nan 0.000 0.494 3 G N 1.125 109.646 108.800 -0.466 0.000 3.015 3 G HA2 0.677 4.637 3.960 -0.000 0.000 0.281 3 G HA3 0.677 4.637 3.960 -0.000 0.000 0.281 3 G C -1.280 173.131 174.900 -0.816 0.000 1.386 3 G CA -0.734 44.194 45.100 -0.287 0.000 0.959 3 G HN 0.393 nan 8.290 nan 0.000 0.522 4 L N -0.269 120.854 121.223 -0.167 0.000 2.323 4 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 4 L C -0.119 176.793 176.870 0.070 0.000 1.012 4 L CA -1.030 53.729 54.840 -0.135 0.000 0.820 4 L CB 1.625 43.619 42.059 -0.108 0.000 1.334 4 L HN 0.219 nan 8.230 nan 0.000 0.427 5 V N 1.575 121.500 119.914 0.018 0.000 2.368 5 V HA 0.587 4.707 4.120 -0.000 0.000 0.266 5 V C 0.810 176.806 176.094 -0.164 0.000 1.045 5 V CA -0.185 62.004 62.300 -0.184 0.000 0.899 5 V CB 0.738 32.245 31.823 -0.527 0.000 1.006 5 V HN 0.979 nan 8.190 nan 0.000 0.470 6 G N 4.288 113.008 108.800 -0.132 0.000 2.782 6 G HA2 0.661 4.621 3.960 -0.000 0.000 0.201 6 G HA3 0.661 4.621 3.960 -0.000 0.000 0.201 6 G C -0.693 174.149 174.900 -0.097 0.000 1.374 6 G CA -0.539 44.514 45.100 -0.078 0.000 1.039 6 G HN 0.591 nan 8.290 nan 0.000 0.576 7 K N -0.701 119.667 120.400 -0.053 0.000 2.562 7 K HA 0.365 4.685 4.320 -0.000 0.000 0.267 7 K C -1.211 175.373 176.600 -0.027 0.000 0.938 7 K CA -0.704 55.559 56.287 -0.041 0.000 0.840 7 K CB 2.342 34.830 32.500 -0.020 0.000 1.390 7 K HN 0.395 nan 8.250 nan 0.000 0.428 8 K N 1.849 122.234 120.400 -0.025 0.000 2.144 8 K HA 0.435 4.755 4.320 -0.000 0.000 0.270 8 K C -0.636 175.957 176.600 -0.012 0.000 1.005 8 K CA -0.301 55.974 56.287 -0.020 0.000 0.932 8 K CB 1.378 33.864 32.500 -0.022 0.000 1.021 8 K HN 0.293 nan 8.250 nan 0.000 0.462 9 V N 2.410 122.317 119.914 -0.011 0.000 5.975 9 V HA 0.119 4.239 4.120 -0.000 0.000 0.933 9 V C -0.087 176.002 176.094 -0.009 0.000 2.592 9 V CA 0.271 62.567 62.300 -0.007 0.000 4.829 9 V CB -0.193 31.628 31.823 -0.002 0.000 0.215 9 V HN 0.936 nan 8.190 nan 0.000 0.666 10 G N 0.022 108.814 108.800 -0.014 0.000 2.829 10 G HA2 0.635 4.595 3.960 -0.000 0.000 0.173 10 G HA3 0.635 4.595 3.960 -0.000 0.000 0.173 10 G C 0.217 175.106 174.900 -0.018 0.000 1.476 10 G CA -0.251 44.839 45.100 -0.017 0.000 1.072 10 G HN 0.666 nan 8.290 nan 0.000 0.577 11 M N 0.076 119.661 119.600 -0.025 0.000 3.984 11 M HA -0.089 4.391 4.480 -0.000 0.000 0.158 11 M C -0.612 175.671 176.300 -0.028 0.000 1.520 11 M CA 0.187 55.471 55.300 -0.027 0.000 1.077 11 M CB -2.519 30.069 32.600 -0.021 0.000 1.341 11 M HN 0.738 nan 8.290 nan 0.000 0.264 12 T N 1.526 116.055 114.554 -0.042 0.000 2.718 12 T HA 0.696 5.046 4.350 -0.000 0.000 0.306 12 T C 0.067 174.713 174.700 -0.090 0.000 1.485 12 T CA -1.226 60.845 62.100 -0.048 0.000 0.997 12 T CB 2.239 71.088 68.868 -0.031 0.000 1.504 12 T HN 0.558 nan 8.240 nan 0.000 0.497 13 R N 0.418 120.843 120.500 -0.126 0.000 2.602 13 R HA 0.878 5.218 4.340 -0.000 0.000 0.237 13 R C -0.519 175.630 176.300 -0.253 0.000 1.219 13 R CA -1.033 54.908 56.100 -0.264 0.000 1.121 13 R CB 0.835 30.870 30.300 -0.441 0.000 1.408 13 R HN 0.632 nan 8.270 nan 0.000 0.559 14 I N 1.179 121.503 120.570 -0.410 0.000 2.495 14 I HA 0.134 4.304 4.170 -0.000 0.000 0.251 14 I C -1.405 174.575 176.117 -0.228 0.000 1.339 14 I CA -0.508 60.666 61.300 -0.210 0.000 1.181 14 I CB 0.263 38.205 38.000 -0.096 0.000 1.539 14 I HN 0.399 nan 8.210 nan 0.000 0.458 15 F N 3.828 123.777 119.950 -0.002 0.000 2.589 15 F HA 0.277 4.804 4.527 -0.000 0.000 0.352 15 F C 1.290 177.089 175.800 -0.001 0.000 1.168 15 F CA 0.635 58.634 58.000 -0.002 0.000 1.353 15 F CB 0.406 39.406 39.000 -0.001 0.000 1.116 15 F HN 0.261 nan 8.300 nan 0.000 0.608 16 T N 1.493 116.147 114.554 0.167 0.000 2.945 16 T HA 0.210 4.560 4.350 -0.000 0.000 0.286 16 T C 0.838 175.590 174.700 0.086 0.000 1.025 16 T CA -0.670 61.485 62.100 0.092 0.000 1.039 16 T CB 1.692 70.590 68.868 0.050 0.000 1.068 16 T HN 0.490 nan 8.240 nan 0.000 0.497 17 E N 1.405 121.638 120.200 0.055 0.000 2.065 17 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 17 E C 1.830 178.453 176.600 0.037 0.000 1.016 17 E CA 2.047 58.471 56.400 0.040 0.000 0.818 17 E CB -0.144 29.572 29.700 0.027 0.000 0.749 17 E HN 0.674 nan 8.360 nan 0.000 0.453 18 D N -1.402 119.019 120.400 0.035 0.000 2.088 18 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 18 D C 1.593 177.918 176.300 0.041 0.000 0.992 18 D CA 1.809 55.828 54.000 0.031 0.000 0.831 18 D CB -0.427 40.389 40.800 0.026 0.000 0.973 18 D HN 0.426 nan 8.370 nan 0.000 0.447 19 G N -0.754 108.082 108.800 0.060 0.000 4.226 19 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 19 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 19 G C 0.143 175.110 174.900 0.112 0.000 0.817 19 G CA 0.089 45.239 45.100 0.084 0.000 0.879 19 G HN 0.279 nan 8.290 nan 0.000 0.669 20 V N 1.505 121.463 119.914 0.074 0.000 2.999 20 V HA 0.481 4.601 4.120 -0.000 0.000 0.307 20 V C 0.845 176.957 176.094 0.031 0.000 1.084 20 V CA 0.852 63.179 62.300 0.045 0.000 1.155 20 V CB 1.665 33.495 31.823 0.012 0.000 0.975 20 V HN 0.340 nan 8.190 nan 0.000 0.490 21 S N 4.641 120.315 115.700 -0.043 0.000 2.622 21 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 21 S C -0.552 173.922 174.600 -0.211 0.000 1.197 21 S CA -0.695 57.364 58.200 -0.234 0.000 1.146 21 S CB -0.134 62.926 63.200 -0.234 0.000 1.007 21 S HN 0.497 nan 8.310 nan 0.000 0.478 22 I N 6.368 126.814 120.570 -0.207 0.000 2.416 22 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 22 I C -1.936 174.087 176.117 -0.157 0.000 1.051 22 I CA -2.140 59.075 61.300 -0.143 0.000 1.375 22 I CB 1.052 38.992 38.000 -0.102 0.000 1.407 22 I HN 0.400 nan 8.210 nan 0.000 0.516 23 P HA 0.326 nan 4.420 nan 0.000 0.275 23 P C -0.704 176.546 177.300 -0.084 0.000 1.270 23 P CA -0.215 62.825 63.100 -0.099 0.000 0.791 23 P CB 1.009 32.666 31.700 -0.072 0.000 1.089 24 V N -1.639 118.234 119.914 -0.068 0.000 3.301 24 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 24 V C -1.701 174.366 176.094 -0.045 0.000 1.549 24 V CA -0.381 61.885 62.300 -0.057 0.000 1.061 24 V CB 2.381 34.169 31.823 -0.058 0.000 1.154 24 V HN 0.579 nan 8.190 nan 0.000 0.466 25 T N 1.576 116.106 114.554 -0.040 0.000 3.011 25 T HA 0.464 4.814 4.350 -0.000 0.000 0.303 25 T C -1.063 173.619 174.700 -0.029 0.000 0.997 25 T CA -0.380 61.700 62.100 -0.034 0.000 1.007 25 T CB 1.517 70.362 68.868 -0.038 0.000 1.017 25 T HN 0.569 nan 8.240 nan 0.000 0.443 26 V N 4.652 124.553 119.914 -0.022 0.000 2.284 26 V HA 0.334 4.454 4.120 -0.000 0.000 0.260 26 V C 0.291 176.378 176.094 -0.011 0.000 1.084 26 V CA -0.614 61.678 62.300 -0.014 0.000 0.894 26 V CB -0.623 31.194 31.823 -0.009 0.000 1.119 26 V HN 0.779 nan 8.190 nan 0.000 0.484 27 I N 3.487 124.051 120.570 -0.011 0.000 2.474 27 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 27 I C 0.572 176.692 176.117 0.005 0.000 1.048 27 I CA 0.113 61.408 61.300 -0.008 0.000 1.383 27 I CB 0.931 38.926 38.000 -0.009 0.000 1.412 27 I HN 0.578 nan 8.210 nan 0.000 0.531 28 E N 6.462 126.663 120.200 0.001 0.000 2.129 28 E HA 0.370 4.720 4.350 -0.000 0.000 0.268 28 E C -1.559 175.044 176.600 0.005 0.000 0.900 28 E CA -0.622 55.782 56.400 0.007 0.000 0.755 28 E CB 1.575 31.278 29.700 0.005 0.000 1.117 28 E HN 0.403 nan 8.360 nan 0.000 0.410 29 V N 5.202 125.123 119.914 0.013 0.000 2.288 29 V HA 0.171 4.291 4.120 -0.000 0.000 0.266 29 V C 0.246 176.340 176.094 0.001 0.000 1.048 29 V CA -0.466 61.837 62.300 0.005 0.000 0.842 29 V CB 0.832 32.662 31.823 0.011 0.000 1.064 29 V HN 0.715 nan 8.190 nan 0.000 0.472 30 E N 4.363 124.568 120.200 0.009 0.000 2.261 30 E HA 0.505 4.855 4.350 -0.000 0.000 0.308 30 E C 0.777 177.392 176.600 0.024 0.000 1.400 30 E CA 0.290 56.701 56.400 0.019 0.000 1.542 30 E CB 0.345 30.065 29.700 0.033 0.000 1.369 30 E HN 0.946 nan 8.360 nan 0.000 0.493 31 A N 2.246 125.068 122.820 0.003 0.000 2.861 31 A HA -0.241 4.079 4.320 -0.000 0.000 0.672 31 A C -0.415 177.182 177.584 0.022 0.000 0.374 31 A CA 0.160 52.197 52.037 0.000 0.000 0.264 31 A CB -0.371 18.638 19.000 0.015 0.000 3.872 31 A HN 0.604 nan 8.150 nan 0.000 0.543 32 N N 0.680 119.387 118.700 0.012 0.000 2.682 32 N HA 0.396 5.136 4.740 -0.000 0.000 0.252 32 N C -0.239 175.305 175.510 0.057 0.000 1.081 32 N CA -0.467 52.611 53.050 0.048 0.000 0.844 32 N CB 1.123 39.613 38.487 0.005 0.000 1.167 32 N HN 0.696 nan 8.380 nan 0.000 0.523 33 R N 1.077 121.629 120.500 0.085 0.000 2.345 33 R HA 0.145 4.485 4.340 -0.000 0.000 0.331 33 R C -0.062 176.287 176.300 0.081 0.000 1.067 33 R CA -0.476 55.671 56.100 0.079 0.000 0.962 33 R CB -0.625 29.730 30.300 0.092 0.000 0.987 33 R HN 0.211 nan 8.270 nan 0.000 0.451 34 V N 1.779 121.734 119.914 0.069 0.000 2.557 34 V HA -0.029 4.091 4.120 -0.000 0.000 0.301 34 V C 1.097 177.228 176.094 0.061 0.000 1.026 34 V CA 0.600 62.943 62.300 0.072 0.000 1.137 34 V CB 0.280 32.139 31.823 0.060 0.000 0.917 34 V HN 0.848 nan 8.190 nan 0.000 0.484 35 T N 2.099 116.690 114.554 0.062 0.000 3.010 35 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 35 T C 0.946 175.670 174.700 0.041 0.000 1.047 35 T CA 0.842 62.975 62.100 0.055 0.000 1.140 35 T CB -0.208 68.687 68.868 0.046 0.000 0.885 35 T HN 1.144 nan 8.240 nan 0.000 0.464 36 Q N 0.635 120.472 119.800 0.062 0.000 2.556 36 Q HA 0.449 4.789 4.340 -0.000 0.000 0.301 36 Q C -1.032 174.988 176.000 0.033 0.000 0.768 36 Q CA -0.495 55.297 55.803 -0.019 0.000 1.054 36 Q CB -0.264 28.412 28.738 -0.103 0.000 1.425 36 Q HN 0.114 nan 8.270 nan 0.000 0.378 37 V N 2.439 122.383 119.914 0.050 0.000 2.902 37 V HA -0.053 4.067 4.120 -0.000 0.000 0.297 37 V C -0.027 176.095 176.094 0.046 0.000 1.230 37 V CA 1.299 63.634 62.300 0.059 0.000 1.344 37 V CB -0.334 31.518 31.823 0.049 0.000 0.889 37 V HN 0.729 nan 8.190 nan 0.000 0.515 38 K N 2.073 122.509 120.400 0.060 0.000 2.572 38 K HA 0.697 5.017 4.320 -0.000 0.000 0.263 38 K C -1.256 175.378 176.600 0.056 0.000 0.932 38 K CA -0.769 55.541 56.287 0.039 0.000 0.838 38 K CB 1.780 34.286 32.500 0.010 0.000 1.366 38 K HN 0.391 nan 8.250 nan 0.000 0.425 39 D N 0.674 121.094 120.400 0.034 0.000 2.560 39 D HA 0.370 5.010 4.640 -0.000 0.000 0.277 39 D C 0.790 177.108 176.300 0.031 0.000 1.194 39 D CA -0.815 53.211 54.000 0.044 0.000 1.092 39 D CB 0.660 41.479 40.800 0.031 0.000 1.169 39 D HN 0.535 nan 8.370 nan 0.000 0.607 40 L N 0.545 121.789 121.223 0.035 0.000 2.349 40 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 40 L C 2.145 179.011 176.870 -0.007 0.000 1.130 40 L CA 0.864 55.719 54.840 0.024 0.000 0.791 40 L CB -0.432 41.644 42.059 0.028 0.000 0.918 40 L HN 0.413 nan 8.230 nan 0.000 0.444 41 A N -0.014 122.800 122.820 -0.011 0.000 1.940 41 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 41 A C 0.948 178.503 177.584 -0.048 0.000 1.190 41 A CA 1.815 53.838 52.037 -0.023 0.000 0.647 41 A CB -0.342 18.646 19.000 -0.019 0.000 0.821 41 A HN 0.520 nan 8.150 nan 0.000 0.457 42 N N 1.017 119.666 118.700 -0.084 0.000 2.576 42 N HA 0.403 5.143 4.740 -0.000 0.000 0.269 42 N C -1.861 173.497 175.510 -0.254 0.000 1.058 42 N CA -0.258 52.708 53.050 -0.141 0.000 0.860 42 N CB 1.143 39.542 38.487 -0.147 0.000 1.249 42 N HN 0.265 nan 8.380 nan 0.000 0.525 43 D N -0.446 119.841 120.400 -0.188 0.000 10.699 43 D HA -0.096 4.544 4.640 -0.000 0.000 0.332 43 D C 1.049 177.354 176.300 0.007 0.000 3.140 43 D CA 0.693 54.581 54.000 -0.185 0.000 2.729 43 D CB -0.293 40.109 40.800 -0.663 0.000 1.225 43 D HN 0.525 nan 8.370 nan 0.000 0.945 44 G N 0.032 108.921 108.800 0.149 0.000 2.687 44 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.209 44 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.209 44 G C 0.532 175.591 174.900 0.264 0.000 1.146 44 G CA 0.576 45.779 45.100 0.170 0.000 0.787 44 G HN 0.351 nan 8.290 nan 0.000 0.532 45 Y N -0.807 119.499 120.300 0.011 0.000 2.321 45 Y HA 0.318 4.868 4.550 0.000 0.000 0.434 45 Y C 1.720 177.630 175.900 0.017 0.000 1.273 45 Y CA -0.464 57.644 58.100 0.015 0.000 1.962 45 Y CB 0.230 38.700 38.460 0.016 0.000 1.659 45 Y HN 0.099 nan 8.280 nan 0.000 0.726 46 R N -1.105 119.531 120.500 0.226 0.000 2.636 46 R HA 0.233 4.573 4.340 -0.000 0.000 0.043 46 R C -1.102 175.262 176.300 0.106 0.000 0.507 46 R CA 0.417 56.591 56.100 0.123 0.000 0.756 46 R CB -0.945 29.404 30.300 0.081 0.000 0.809 46 R HN 0.676 nan 8.270 nan 0.000 0.609 47 A N 0.490 123.395 122.820 0.142 0.000 2.326 47 A HA 0.870 5.190 4.320 -0.000 0.000 0.303 47 A C -0.320 177.346 177.584 0.136 0.000 1.164 47 A CA -0.563 51.549 52.037 0.126 0.000 0.929 47 A CB 1.045 20.104 19.000 0.097 0.000 1.363 47 A HN 0.258 nan 8.150 nan 0.000 0.498 48 I N -0.292 120.373 120.570 0.159 0.000 2.534 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 48 I C -0.490 175.749 176.117 0.204 0.000 1.094 48 I CA -0.279 61.109 61.300 0.148 0.000 1.055 48 I CB 1.431 39.490 38.000 0.100 0.000 1.225 48 I HN 0.864 nan 8.210 nan 0.000 0.435 49 Q N 5.314 125.213 119.800 0.165 0.000 2.382 49 Q HA 0.586 4.926 4.340 -0.000 0.000 0.229 49 Q C -0.925 175.185 176.000 0.184 0.000 1.006 49 Q CA -0.315 55.587 55.803 0.165 0.000 0.916 49 Q CB 1.662 30.465 28.738 0.109 0.000 1.235 49 Q HN 0.637 nan 8.270 nan 0.000 0.512 50 V N -1.828 118.217 119.914 0.219 0.000 3.080 50 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 50 V C -0.902 175.339 176.094 0.245 0.000 1.389 50 V CA -0.682 61.761 62.300 0.239 0.000 1.049 50 V CB 1.970 33.993 31.823 0.333 0.000 1.078 50 V HN 0.867 nan 8.190 nan 0.000 0.468 51 T N -0.813 113.917 114.554 0.292 0.000 2.749 51 T HA 0.713 5.063 4.350 -0.000 0.000 0.310 51 T C -0.137 174.763 174.700 0.334 0.000 1.496 51 T CA 0.363 62.670 62.100 0.345 0.000 1.006 51 T CB 1.777 70.753 68.868 0.180 0.000 1.457 51 T HN 0.997 nan 8.240 nan 0.000 0.497 52 T N -0.839 113.926 114.554 0.352 0.000 3.491 52 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 52 T C 1.309 176.111 174.700 0.169 0.000 0.905 52 T CA 0.388 62.614 62.100 0.210 0.000 1.017 52 T CB -0.212 68.738 68.868 0.137 0.000 1.202 52 T HN 0.724 nan 8.240 nan 0.000 0.518 53 G N 1.418 110.341 108.800 0.205 0.000 3.152 53 G HA2 0.574 4.534 3.960 -0.000 0.000 0.157 53 G HA3 0.574 4.534 3.960 -0.000 0.000 0.157 53 G C -0.331 174.647 174.900 0.129 0.000 1.786 53 G CA 0.241 45.430 45.100 0.148 0.000 1.055 53 G HN 0.880 nan 8.290 nan 0.000 0.528 54 A N -1.102 121.784 122.820 0.109 0.000 2.475 54 A HA 0.500 4.820 4.320 -0.000 0.000 0.300 54 A C -0.315 177.298 177.584 0.048 0.000 1.089 54 A CA -0.622 51.461 52.037 0.077 0.000 0.948 54 A CB 0.632 19.667 19.000 0.058 0.000 1.508 54 A HN 0.281 nan 8.150 nan 0.000 0.385 55 K N 1.579 121.996 120.400 0.029 0.000 2.319 55 K HA 0.074 4.394 4.320 -0.000 0.000 0.265 55 K C 1.231 177.819 176.600 -0.021 0.000 1.000 55 K CA 0.152 56.437 56.287 -0.004 0.000 0.943 55 K CB 0.961 33.433 32.500 -0.046 0.000 0.950 55 K HN 0.839 nan 8.250 nan 0.000 0.485 56 K N 1.181 121.570 120.400 -0.018 0.000 2.585 56 K HA -0.118 4.202 4.320 -0.000 0.000 0.194 56 K C 0.953 177.531 176.600 -0.036 0.000 1.037 56 K CA 1.109 57.384 56.287 -0.019 0.000 0.964 56 K CB -0.241 32.251 32.500 -0.013 0.000 0.787 56 K HN 0.607 nan 8.250 nan 0.000 0.488 57 A N 1.476 124.258 122.820 -0.063 0.000 3.925 57 A HA -0.394 3.926 4.320 -0.000 0.000 0.247 57 A C 1.713 179.255 177.584 -0.071 0.000 0.630 57 A CA 1.779 53.765 52.037 -0.085 0.000 1.174 57 A CB -2.401 16.561 19.000 -0.064 0.000 1.222 57 A HN 0.783 nan 8.150 nan 0.000 0.676 58 N N -0.389 118.282 118.700 -0.047 0.000 2.457 58 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 58 N C 1.813 177.300 175.510 -0.039 0.000 1.050 58 N CA 1.078 54.105 53.050 -0.037 0.000 0.906 58 N CB -0.150 38.322 38.487 -0.025 0.000 0.968 58 N HN 0.807 nan 8.380 nan 0.000 0.445 59 R N 1.215 121.689 120.500 -0.044 0.000 2.128 59 R HA 0.037 4.377 4.340 -0.000 0.000 0.211 59 R C 0.684 176.950 176.300 -0.057 0.000 1.067 59 R CA 0.254 56.330 56.100 -0.040 0.000 1.010 59 R CB -0.082 30.200 30.300 -0.029 0.000 0.922 59 R HN 0.109 nan 8.270 nan 0.000 0.457 60 V N 2.479 122.339 119.914 -0.091 0.000 2.681 60 V HA 0.005 4.125 4.120 -0.000 0.000 0.306 60 V C 0.456 176.492 176.094 -0.098 0.000 1.077 60 V CA 0.151 62.371 62.300 -0.134 0.000 1.224 60 V CB 0.255 31.928 31.823 -0.251 0.000 0.879 60 V HN 0.381 nan 8.190 nan 0.000 0.494 61 T N 1.975 116.485 114.554 -0.072 0.000 2.813 61 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 61 T C 0.826 175.500 174.700 -0.043 0.000 1.036 61 T CA 0.175 62.249 62.100 -0.042 0.000 1.044 61 T CB 1.088 69.944 68.868 -0.020 0.000 0.993 61 T HN 0.794 nan 8.240 nan 0.000 0.535 62 K N 1.462 121.848 120.400 -0.023 0.000 2.057 62 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 62 K C -0.837 175.771 176.600 0.014 0.000 1.049 62 K CA 1.090 57.369 56.287 -0.012 0.000 0.931 62 K CB -1.473 31.025 32.500 -0.004 0.000 0.714 62 K HN 0.494 nan 8.250 nan 0.000 0.440 63 P HA -0.118 nan 4.420 nan 0.000 0.216 63 P C -0.586 176.778 177.300 0.107 0.000 1.150 63 P CA 1.191 64.326 63.100 0.058 0.000 0.837 63 P CB 0.073 31.797 31.700 0.039 0.000 0.786 64 E N -0.976 119.267 120.200 0.071 0.000 2.346 64 E HA 0.315 4.665 4.350 -0.000 0.000 0.317 64 E C 0.661 177.203 176.600 -0.096 0.000 1.404 64 E CA -0.091 56.377 56.400 0.115 0.000 1.534 64 E CB -0.333 29.376 29.700 0.015 0.000 1.309 64 E HN 0.169 nan 8.360 nan 0.000 0.499 65 A N -0.027 122.867 122.820 0.123 0.000 1.586 65 A HA 0.151 4.471 4.320 -0.000 0.000 0.194 65 A C 1.786 179.502 177.584 0.219 0.000 1.991 65 A CA 0.290 52.339 52.037 0.021 0.000 1.590 65 A CB -0.614 18.348 19.000 -0.064 0.000 1.564 65 A HN 0.474 nan 8.150 nan 0.000 0.295 66 G N -0.258 108.654 108.800 0.187 0.000 2.484 66 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 66 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 66 G C 1.479 176.500 174.900 0.203 0.000 1.219 66 G CA 1.623 46.815 45.100 0.154 0.000 0.791 66 G HN 0.646 nan 8.290 nan 0.000 0.550 67 H N 0.393 119.542 119.070 0.132 0.000 2.394 67 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 67 H C 2.337 177.690 175.328 0.043 0.000 1.113 67 H CA 1.756 57.836 56.048 0.053 0.000 1.277 67 H CB -0.409 29.351 29.762 -0.004 0.000 1.370 67 H HN 0.329 nan 8.280 nan 0.000 0.506 68 F N 0.823 120.911 119.950 0.230 0.000 2.031 68 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 68 F C 3.162 179.001 175.800 0.065 0.000 1.133 68 F CA 1.570 59.664 58.000 0.156 0.000 1.188 68 F CB -1.110 37.945 39.000 0.092 0.000 0.974 68 F HN 0.263 nan 8.300 nan 0.000 0.473 69 A N -0.584 122.395 122.820 0.265 0.000 1.986 69 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 69 A C 1.880 179.502 177.584 0.064 0.000 1.171 69 A CA 1.433 53.548 52.037 0.131 0.000 0.640 69 A CB -0.891 18.165 19.000 0.094 0.000 0.811 69 A HN 0.309 nan 8.150 nan 0.000 0.451 70 K N -0.037 120.380 120.400 0.029 0.000 3.277 70 K HA 0.345 4.665 4.320 -0.000 0.000 0.291 70 K C -0.060 176.502 176.600 -0.063 0.000 0.994 70 K CA 0.427 56.691 56.287 -0.038 0.000 1.147 70 K CB -0.768 31.676 32.500 -0.093 0.000 1.185 70 K HN 0.598 nan 8.250 nan 0.000 0.422 71 A N -1.501 121.313 122.820 -0.011 0.000 2.429 71 A HA 0.316 4.636 4.320 -0.000 0.000 0.295 71 A C -0.309 177.299 177.584 0.040 0.000 1.032 71 A CA -0.383 51.653 52.037 -0.002 0.000 0.572 71 A CB -0.370 18.610 19.000 -0.033 0.000 1.487 71 A HN 0.168 nan 8.150 nan 0.000 0.632 72 G N 0.504 109.333 108.800 0.048 0.000 3.102 72 G HA2 0.525 4.485 3.960 -0.000 0.000 0.264 72 G HA3 0.525 4.485 3.960 -0.000 0.000 0.264 72 G C 0.438 175.400 174.900 0.104 0.000 0.788 72 G CA 0.714 45.853 45.100 0.066 0.000 2.029 72 G HN 1.918 nan 8.290 nan 0.000 0.608 73 V N 0.568 120.567 119.914 0.141 0.000 2.843 73 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 73 V C 0.208 176.429 176.094 0.211 0.000 1.120 73 V CA 0.682 63.132 62.300 0.251 0.000 1.254 73 V CB 1.291 33.276 31.823 0.270 0.000 0.901 73 V HN 0.587 nan 8.190 nan 0.000 0.503 74 E N 4.679 125.052 120.200 0.289 0.000 3.423 74 E HA 0.535 4.885 4.350 -0.000 0.000 0.289 74 E C 0.069 176.804 176.600 0.225 0.000 1.111 74 E CA 0.570 57.084 56.400 0.190 0.000 1.182 74 E CB 0.422 30.209 29.700 0.146 0.000 1.283 74 E HN 1.459 nan 8.360 nan 0.000 0.392 75 A N 0.316 123.244 122.820 0.180 0.000 5.458 75 A HA 0.068 4.388 4.320 -0.000 0.000 0.357 75 A C 1.229 179.004 177.584 0.319 0.000 1.668 75 A CA 1.799 53.872 52.037 0.060 0.000 0.806 75 A CB -1.600 17.387 19.000 -0.023 0.000 1.459 75 A HN 1.731 nan 8.150 nan 0.000 0.429 76 G N -3.870 105.044 108.800 0.190 0.000 2.617 76 G HA2 0.243 4.203 3.960 -0.000 0.000 0.686 76 G HA3 0.243 4.203 3.960 -0.000 0.000 0.686 76 G C 0.123 175.150 174.900 0.211 0.000 1.214 76 G CA 0.790 46.029 45.100 0.232 0.000 0.796 76 G HN 1.351 nan 8.290 nan 0.000 0.654 77 R N 0.706 121.349 120.500 0.238 0.000 2.103 77 R HA 0.131 4.471 4.340 -0.000 0.000 0.234 77 R C 1.751 178.125 176.300 0.123 0.000 1.132 77 R CA 1.891 58.124 56.100 0.223 0.000 0.925 77 R CB -0.410 30.095 30.300 0.342 0.000 0.842 77 R HN 1.250 nan 8.270 nan 0.000 0.430 78 G N -0.296 108.492 108.800 -0.019 0.000 3.058 78 G HA2 0.552 4.512 3.960 -0.000 0.000 0.282 78 G HA3 0.552 4.512 3.960 -0.000 0.000 0.282 78 G C -1.538 172.743 174.900 -1.031 0.000 1.248 78 G CA -0.665 44.046 45.100 -0.648 0.000 0.822 78 G HN -0.059 nan 8.290 nan 0.000 0.579 79 L N -0.023 120.380 121.223 -1.366 0.000 2.408 79 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 79 L C -1.424 174.814 176.870 -1.054 0.000 0.986 79 L CA -0.706 53.601 54.840 -0.889 0.000 0.820 79 L CB 1.703 43.414 42.059 -0.579 0.000 1.303 79 L HN 0.568 nan 8.230 nan 0.000 0.411 80 W N 1.726 123.012 121.300 -0.023 0.000 2.968 80 W HA 0.344 5.004 4.660 0.000 0.000 0.337 80 W C 0.192 176.667 176.519 -0.073 0.000 1.060 80 W CA -0.585 56.718 57.345 -0.069 0.000 1.240 80 W CB 2.237 31.663 29.460 -0.058 0.000 1.370 80 W HN 0.585 nan 8.180 nan 0.000 0.459 81 E N 1.181 121.389 120.200 0.012 0.000 2.425 81 E HA 0.265 4.615 4.350 -0.000 0.000 0.258 81 E C -1.352 175.162 176.600 -0.143 0.000 1.151 81 E CA 0.598 56.992 56.400 -0.009 0.000 0.958 81 E CB 0.551 30.214 29.700 -0.060 0.000 0.968 81 E HN 0.183 nan 8.360 nan 0.000 0.451 82 F N 2.258 122.246 119.950 0.062 0.000 3.282 82 F HA 0.225 4.752 4.527 -0.000 0.000 0.398 82 F C -0.630 175.184 175.800 0.024 0.000 1.205 82 F CA -0.712 57.317 58.000 0.047 0.000 1.273 82 F CB 0.616 39.651 39.000 0.057 0.000 2.153 82 F HN 0.293 nan 8.300 nan 0.000 0.680 83 R N 2.571 123.158 120.500 0.145 0.000 2.638 83 R HA 0.445 4.785 4.340 -0.000 0.000 0.268 83 R C -0.490 175.875 176.300 0.109 0.000 1.006 83 R CA 0.117 56.268 56.100 0.085 0.000 1.088 83 R CB 0.325 30.634 30.300 0.015 0.000 0.950 83 R HN 0.625 nan 8.270 nan 0.000 0.419 84 L N -1.525 119.743 121.223 0.074 0.000 2.409 84 L HA 0.907 5.247 4.340 -0.000 0.000 0.255 84 L C -1.105 175.787 176.870 0.036 0.000 1.027 84 L CA -1.082 53.791 54.840 0.054 0.000 0.834 84 L CB 2.102 44.187 42.059 0.042 0.000 1.426 84 L HN 0.529 nan 8.230 nan 0.000 0.411 85 A N 0.618 123.453 122.820 0.024 0.000 2.359 85 A HA 0.829 5.149 4.320 -0.000 0.000 0.303 85 A C -0.918 176.672 177.584 0.010 0.000 1.066 85 A CA -0.334 51.714 52.037 0.018 0.000 0.730 85 A CB 0.824 19.834 19.000 0.018 0.000 1.211 85 A HN 0.861 nan 8.150 nan 0.000 0.439 86 E N 0.042 120.247 120.200 0.008 0.000 2.302 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.186 86 E C 0.055 176.649 176.600 -0.009 0.000 1.444 86 E CA 1.628 58.028 56.400 0.001 0.000 0.671 86 E CB -1.764 27.937 29.700 0.002 0.000 1.122 86 E HN 1.887 nan 8.360 nan 0.000 0.366 87 G N 0.235 109.026 108.800 -0.015 0.000 2.667 87 G HA2 0.526 4.486 3.960 -0.000 0.000 0.294 87 G HA3 0.526 4.486 3.960 -0.000 0.000 0.294 87 G C -1.054 173.813 174.900 -0.054 0.000 1.467 87 G CA -0.821 44.257 45.100 -0.037 0.000 0.852 87 G HN 0.035 nan 8.290 nan 0.000 0.521 88 E N -0.545 119.596 120.200 -0.098 0.000 2.243 88 E HA 0.698 5.048 4.350 -0.000 0.000 0.260 88 E C -0.976 175.471 176.600 -0.256 0.000 0.985 88 E CA -0.623 55.686 56.400 -0.153 0.000 0.858 88 E CB 2.293 31.892 29.700 -0.169 0.000 1.210 88 E HN 0.437 nan 8.360 nan 0.000 0.411 89 E N 0.391 120.384 120.200 -0.345 0.000 2.552 89 E HA 0.168 4.518 4.350 -0.000 0.000 0.297 89 E C -1.799 174.608 176.600 -0.321 0.000 1.038 89 E CA -0.363 55.786 56.400 -0.419 0.000 0.856 89 E CB 0.604 30.192 29.700 -0.186 0.000 1.222 89 E HN 0.192 nan 8.360 nan 0.000 0.422 90 F N 2.117 122.067 119.950 0.001 0.000 2.444 90 F HA 0.177 4.704 4.527 -0.000 0.000 0.360 90 F C 1.966 177.766 175.800 0.001 0.000 1.106 90 F CA -0.325 57.675 58.000 -0.000 0.000 1.170 90 F CB 0.975 39.973 39.000 -0.003 0.000 1.113 90 F HN 0.533 nan 8.300 nan 0.000 0.521 91 T N 2.014 116.672 114.554 0.174 0.000 3.003 91 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 91 T C 0.574 175.318 174.700 0.073 0.000 1.153 91 T CA 0.772 62.925 62.100 0.087 0.000 1.089 91 T CB -0.399 68.498 68.868 0.049 0.000 0.838 91 T HN 0.321 nan 8.240 nan 0.000 0.562 92 V N 0.842 120.824 119.914 0.113 0.000 2.617 92 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 92 V C 0.984 177.134 176.094 0.094 0.000 1.048 92 V CA -0.507 61.839 62.300 0.077 0.000 0.964 92 V CB 0.902 32.755 31.823 0.050 0.000 1.004 92 V HN 0.391 nan 8.190 nan 0.000 0.466 93 G N 4.230 113.072 108.800 0.069 0.000 2.417 93 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.285 93 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.285 93 G C 0.337 175.287 174.900 0.083 0.000 0.715 93 G CA 0.977 46.120 45.100 0.072 0.000 1.206 93 G HN 1.000 nan 8.290 nan 0.000 0.292 94 Q N 1.931 121.782 119.800 0.086 0.000 2.391 94 Q HA 0.088 4.428 4.340 -0.000 0.000 0.211 94 Q C 1.564 177.592 176.000 0.047 0.000 0.908 94 Q CA 0.684 56.542 55.803 0.091 0.000 0.920 94 Q CB 0.151 28.941 28.738 0.086 0.000 1.056 94 Q HN 1.189 nan 8.270 nan 0.000 0.523 95 S N 0.071 115.793 115.700 0.036 0.000 3.312 95 S HA -0.184 4.286 4.470 -0.000 0.000 0.423 95 S C -0.094 174.496 174.600 -0.018 0.000 0.840 95 S CA 0.239 58.450 58.200 0.018 0.000 1.357 95 S CB -2.393 60.823 63.200 0.027 0.000 0.969 95 S HN 0.363 nan 8.310 nan 0.000 0.641 96 I N 1.733 122.273 120.570 -0.050 0.000 2.886 96 I HA 0.693 4.863 4.170 -0.000 0.000 0.299 96 I C 0.910 176.953 176.117 -0.123 0.000 1.044 96 I CA -0.328 60.909 61.300 -0.104 0.000 1.310 96 I CB 1.534 39.441 38.000 -0.156 0.000 1.441 96 I HN 0.678 nan 8.210 nan 0.000 0.578 97 S N 0.695 116.294 115.700 -0.168 0.000 2.705 97 S HA 0.301 4.771 4.470 -0.000 0.000 0.280 97 S C 0.714 175.145 174.600 -0.283 0.000 1.174 97 S CA -0.454 57.642 58.200 -0.174 0.000 0.823 97 S CB 1.496 64.635 63.200 -0.102 0.000 1.162 97 S HN 0.536 nan 8.310 nan 0.000 0.487 98 V N 1.066 120.842 119.914 -0.229 0.000 2.764 98 V HA -0.194 3.926 4.120 -0.000 0.000 0.261 98 V C 1.812 177.747 176.094 -0.264 0.000 1.108 98 V CA 2.570 64.714 62.300 -0.261 0.000 1.129 98 V CB -1.890 29.907 31.823 -0.043 0.000 0.701 98 V HN 0.910 nan 8.190 nan 0.000 0.495 99 E N 0.691 120.774 120.200 -0.196 0.000 2.219 99 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 99 E C 2.133 178.613 176.600 -0.201 0.000 0.998 99 E CA 1.488 57.805 56.400 -0.139 0.000 0.818 99 E CB -0.568 29.069 29.700 -0.105 0.000 0.741 99 E HN 0.485 nan 8.360 nan 0.000 0.477 100 L N 0.902 121.895 121.223 -0.383 0.000 2.010 100 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 100 L C 0.674 177.354 176.870 -0.317 0.000 1.077 100 L CA 1.832 56.382 54.840 -0.483 0.000 0.773 100 L CB -0.843 40.660 42.059 -0.927 0.000 0.892 100 L HN 0.139 nan 8.230 nan 0.000 0.436 101 F N -2.210 117.711 119.950 -0.048 0.000 2.379 101 F HA 0.492 5.019 4.527 -0.000 0.000 0.332 101 F C 0.817 176.599 175.800 -0.030 0.000 1.096 101 F CA -0.189 57.788 58.000 -0.039 0.000 1.105 101 F CB 1.188 40.165 39.000 -0.039 0.000 1.189 101 F HN 0.137 nan 8.300 nan 0.000 0.515 102 A N 1.379 124.299 122.820 0.167 0.000 3.538 102 A HA -0.038 4.282 4.320 -0.000 0.000 0.158 102 A C 0.879 178.498 177.584 0.059 0.000 1.305 102 A CA 0.211 52.297 52.037 0.082 0.000 1.242 102 A CB -1.139 17.886 19.000 0.042 0.000 0.928 102 A HN 0.626 nan 8.150 nan 0.000 0.434 103 D N 0.246 120.677 120.400 0.052 0.000 2.317 103 D HA 0.213 4.853 4.640 -0.000 0.000 0.211 103 D C 0.494 176.818 176.300 0.041 0.000 0.966 103 D CA 0.937 54.958 54.000 0.035 0.000 0.876 103 D CB 0.170 40.985 40.800 0.026 0.000 0.927 103 D HN 0.237 nan 8.370 nan 0.000 0.519 104 V N 0.834 120.793 119.914 0.076 0.000 2.740 104 V HA 0.065 4.185 4.120 -0.000 0.000 0.303 104 V C 1.107 177.207 176.094 0.009 0.000 1.054 104 V CA 0.552 62.892 62.300 0.067 0.000 1.106 104 V CB 1.479 33.407 31.823 0.174 0.000 0.957 104 V HN 0.061 nan 8.190 nan 0.000 0.486 105 K N 2.907 123.290 120.400 -0.028 0.000 2.588 105 K HA 0.269 4.589 4.320 -0.000 0.000 0.216 105 K C 1.149 177.706 176.600 -0.073 0.000 1.382 105 K CA 0.058 56.317 56.287 -0.047 0.000 1.008 105 K CB 0.241 32.726 32.500 -0.025 0.000 1.138 105 K HN 0.467 nan 8.250 nan 0.000 0.619 106 K N 0.285 120.635 120.400 -0.083 0.000 2.015 106 K HA 0.272 4.592 4.320 -0.000 0.000 0.215 106 K C -0.214 176.306 176.600 -0.134 0.000 1.027 106 K CA 1.074 57.308 56.287 -0.088 0.000 0.960 106 K CB -0.280 32.182 32.500 -0.064 0.000 0.798 106 K HN -0.093 nan 8.250 nan 0.000 0.447 107 V N 0.600 120.403 119.914 -0.185 0.000 3.570 107 V HA -0.218 3.902 4.120 -0.000 0.000 0.510 107 V C -0.155 175.858 176.094 -0.136 0.000 0.682 107 V CA 1.089 63.249 62.300 -0.234 0.000 2.063 107 V CB -0.450 31.203 31.823 -0.284 0.000 2.487 107 V HN 0.592 nan 8.190 nan 0.000 0.510 108 D N -0.507 119.823 120.400 -0.117 0.000 2.618 108 D HA 0.438 5.078 4.640 -0.000 0.000 0.278 108 D C -0.106 176.156 176.300 -0.064 0.000 1.203 108 D CA 1.251 55.208 54.000 -0.071 0.000 1.073 108 D CB 0.977 41.752 40.800 -0.042 0.000 1.632 108 D HN 1.243 nan 8.370 nan 0.000 0.473 109 V N 0.943 120.819 119.914 -0.062 0.000 3.511 109 V HA -0.120 4.000 4.120 -0.000 0.000 0.502 109 V C -0.849 175.219 176.094 -0.043 0.000 0.682 109 V CA 0.607 62.874 62.300 -0.054 0.000 2.051 109 V CB -1.131 30.655 31.823 -0.062 0.000 2.482 109 V HN 0.315 nan 8.190 nan 0.000 0.508 110 T N 3.484 118.012 114.554 -0.043 0.000 3.296 110 T HA 0.589 4.939 4.350 -0.000 0.000 0.333 110 T C 0.516 175.187 174.700 -0.048 0.000 1.280 110 T CA 0.101 62.175 62.100 -0.042 0.000 1.558 110 T CB 1.096 69.940 68.868 -0.039 0.000 0.929 110 T HN 1.413 nan 8.240 nan 0.000 0.596 111 G N 1.122 109.895 108.800 -0.045 0.000 2.553 111 G HA2 0.382 4.342 3.960 -0.000 0.000 0.278 111 G HA3 0.382 4.342 3.960 -0.000 0.000 0.278 111 G C 0.908 175.790 174.900 -0.030 0.000 1.349 111 G CA -0.283 44.792 45.100 -0.042 0.000 1.037 111 G HN 0.398 nan 8.290 nan 0.000 0.508 112 T N -1.208 113.332 114.554 -0.022 0.000 2.684 112 T HA 0.220 4.570 4.350 -0.000 0.000 0.253 112 T C 1.367 176.050 174.700 -0.028 0.000 1.057 112 T CA 1.575 63.664 62.100 -0.017 0.000 1.162 112 T CB -0.204 68.660 68.868 -0.007 0.000 0.868 112 T HN 0.569 nan 8.240 nan 0.000 0.409 113 S N -1.221 114.460 115.700 -0.032 0.000 4.335 113 S HA 0.209 4.679 4.470 -0.000 0.000 0.258 113 S C -0.357 174.215 174.600 -0.045 0.000 0.994 113 S CA 0.290 58.464 58.200 -0.043 0.000 1.232 113 S CB -0.378 62.789 63.200 -0.054 0.000 1.887 113 S HN 0.449 nan 8.310 nan 0.000 0.421 114 K N -0.220 120.146 120.400 -0.057 0.000 2.782 114 K HA 0.457 4.777 4.320 -0.000 0.000 0.193 114 K C 0.718 177.276 176.600 -0.070 0.000 1.592 114 K CA 0.477 56.730 56.287 -0.057 0.000 1.247 114 K CB -0.013 32.449 32.500 -0.063 0.000 1.691 114 K HN 1.585 nan 8.250 nan 0.000 0.605 115 G N 3.558 112.301 108.800 -0.096 0.000 2.434 115 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.224 115 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.224 115 G C 0.107 174.913 174.900 -0.157 0.000 0.807 115 G CA 0.289 45.318 45.100 -0.119 0.000 1.113 115 G HN 0.149 nan 8.290 nan 0.000 0.327 116 K N 1.270 121.510 120.400 -0.267 0.000 2.063 116 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 116 K C 2.202 178.447 176.600 -0.591 0.000 1.039 116 K CA 1.811 57.837 56.287 -0.435 0.000 0.957 116 K CB -0.523 31.601 32.500 -0.627 0.000 0.764 116 K HN 1.779 nan 8.250 nan 0.000 0.447 117 G N 0.644 109.082 108.800 -0.605 0.000 2.130 117 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 117 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 117 G C 1.077 175.712 174.900 -0.442 0.000 1.694 117 G CA 0.123 44.978 45.100 -0.407 0.000 1.432 117 G HN 0.142 nan 8.290 nan 0.000 0.476 118 F N 0.956 120.878 119.950 -0.046 0.000 2.024 118 F HA 0.213 4.740 4.527 0.000 0.000 0.296 118 F C 2.634 178.393 175.800 -0.068 0.000 1.137 118 F CA 3.060 61.033 58.000 -0.045 0.000 1.200 118 F CB -1.338 37.641 39.000 -0.036 0.000 0.954 118 F HN 2.189 nan 8.300 nan 0.000 0.497 119 A N 0.143 122.788 122.820 -0.290 0.000 4.614 119 A HA 0.166 4.486 4.320 -0.000 0.000 0.295 119 A C 1.696 179.327 177.584 0.078 0.000 2.112 119 A CA 1.433 53.359 52.037 -0.185 0.000 0.741 119 A CB -2.323 16.516 19.000 -0.268 0.000 1.227 119 A HN 2.635 nan 8.150 nan 0.000 0.382 120 G N -1.777 107.026 108.800 0.005 0.000 2.801 120 G HA2 0.374 4.334 3.960 -0.000 0.000 0.686 120 G HA3 0.374 4.334 3.960 -0.000 0.000 0.686 120 G C 0.909 175.794 174.900 -0.025 0.000 1.507 120 G CA 1.075 46.196 45.100 0.036 0.000 0.980 120 G HN 2.971 nan 8.290 nan 0.000 0.589 121 T N -1.887 112.659 114.554 -0.012 0.000 2.625 121 T HA 0.432 4.782 4.350 -0.000 0.000 0.357 121 T C 1.725 176.466 174.700 0.068 0.000 1.053 121 T CA 1.868 63.934 62.100 -0.058 0.000 1.037 121 T CB 0.771 69.578 68.868 -0.102 0.000 1.123 121 T HN 2.383 nan 8.240 nan 0.000 0.520 122 V N -1.384 118.642 119.914 0.188 0.000 0.497 122 V HA -0.278 3.842 4.120 -0.000 0.000 0.072 122 V C 1.688 177.854 176.094 0.119 0.000 2.746 122 V CA 2.503 64.921 62.300 0.197 0.000 3.772 122 V CB -1.994 29.922 31.823 0.156 0.000 1.136 122 V HN 1.182 nan 8.190 nan 0.000 1.139 123 K N -0.439 119.992 120.400 0.052 0.000 2.494 123 K HA 0.152 4.472 4.320 -0.000 0.000 0.201 123 K C 1.854 178.384 176.600 -0.117 0.000 1.338 123 K CA 0.326 56.616 56.287 0.006 0.000 0.935 123 K CB 0.240 32.768 32.500 0.047 0.000 1.514 123 K HN 0.299 nan 8.250 nan 0.000 0.490 124 R N -0.272 120.079 120.500 -0.248 0.000 2.189 124 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 124 R C 0.200 175.963 176.300 -0.895 0.000 1.092 124 R CA 1.752 57.476 56.100 -0.627 0.000 0.989 124 R CB -0.138 29.733 30.300 -0.715 0.000 0.876 124 R HN 0.391 nan 8.270 nan 0.000 0.457 125 W N -1.179 120.041 121.300 -0.134 0.000 1.479 125 W HA 0.388 5.048 4.660 -0.000 0.000 0.224 125 W C -0.331 176.250 176.519 0.103 0.000 0.799 125 W CA -0.734 56.549 57.345 -0.104 0.000 1.149 125 W CB 0.108 29.319 29.460 -0.415 0.000 0.935 125 W HN 0.039 nan 8.180 nan 0.000 0.454 126 N N 0.687 119.539 118.700 0.253 0.000 2.708 126 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 126 N C -0.129 175.607 175.510 0.376 0.000 1.123 126 N CA 0.110 53.312 53.050 0.252 0.000 0.739 126 N CB -1.172 37.438 38.487 0.206 0.000 1.113 126 N HN 0.166 nan 8.380 nan 0.000 0.561 127 F N 1.250 121.294 119.950 0.157 0.000 2.607 127 F HA 0.019 4.546 4.527 -0.000 0.000 0.374 127 F C 1.589 177.442 175.800 0.087 0.000 1.104 127 F CA -0.343 57.732 58.000 0.125 0.000 1.296 127 F CB 0.402 39.490 39.000 0.146 0.000 1.085 127 F HN 0.012 nan 8.300 nan 0.000 0.584 128 R N 1.638 122.207 120.500 0.115 0.000 2.594 128 R HA 0.166 4.506 4.340 -0.000 0.000 0.272 128 R C -0.603 175.744 176.300 0.078 0.000 1.074 128 R CA -0.142 55.998 56.100 0.066 0.000 1.105 128 R CB 0.774 31.072 30.300 -0.004 0.000 1.008 128 R HN 0.534 nan 8.270 nan 0.000 0.472 129 T N 4.425 119.026 114.554 0.079 0.000 2.744 129 T HA 0.129 4.479 4.350 -0.000 0.000 0.291 129 T C -0.582 174.159 174.700 0.069 0.000 0.957 129 T CA -0.715 61.437 62.100 0.087 0.000 1.002 129 T CB 1.163 70.086 68.868 0.092 0.000 0.919 129 T HN 0.478 nan 8.240 nan 0.000 0.468 130 Q N 2.305 122.148 119.800 0.070 0.000 2.296 130 Q HA 0.264 4.604 4.340 -0.000 0.000 0.263 130 Q C -0.444 175.613 176.000 0.095 0.000 1.026 130 Q CA -1.042 54.795 55.803 0.057 0.000 0.912 130 Q CB -0.162 28.595 28.738 0.031 0.000 1.198 130 Q HN 0.713 nan 8.270 nan 0.000 0.407 131 D N 2.114 122.565 120.400 0.086 0.000 6.321 131 D HA -0.199 4.441 4.640 -0.000 0.000 0.124 131 D C -0.171 176.253 176.300 0.206 0.000 1.040 131 D CA 0.978 55.050 54.000 0.121 0.000 0.707 131 D CB 0.201 41.065 40.800 0.106 0.000 1.390 131 D HN 0.714 nan 8.370 nan 0.000 0.789 132 A N 2.024 124.962 122.820 0.196 0.000 2.728 132 A HA 0.425 4.745 4.320 -0.000 0.000 0.258 132 A C 0.843 178.533 177.584 0.176 0.000 1.454 132 A CA 0.615 52.786 52.037 0.222 0.000 1.146 132 A CB -0.394 18.574 19.000 -0.053 0.000 0.985 132 A HN 0.849 nan 8.150 nan 0.000 0.603 133 T N -2.197 112.488 114.554 0.218 0.000 2.686 133 T HA 0.248 4.598 4.350 -0.000 0.000 0.289 133 T C -0.574 174.230 174.700 0.174 0.000 1.783 133 T CA -0.039 62.144 62.100 0.140 0.000 0.966 133 T CB -0.028 68.866 68.868 0.043 0.000 2.034 133 T HN 0.491 nan 8.240 nan 0.000 0.436 134 H N 0.298 119.394 119.070 0.044 0.000 2.655 134 H HA -0.215 4.341 4.556 -0.000 0.000 0.313 134 H C 0.886 176.228 175.328 0.023 0.000 1.141 134 H CA 2.382 58.446 56.048 0.028 0.000 1.138 134 H CB -1.543 28.232 29.762 0.023 0.000 1.446 134 H HN 1.612 nan 8.280 nan 0.000 0.415 135 G N 0.016 108.865 108.800 0.081 0.000 2.964 135 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.229 135 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.229 135 G C -0.149 174.774 174.900 0.037 0.000 1.395 135 G CA 0.606 45.737 45.100 0.052 0.000 1.060 135 G HN 0.775 nan 8.290 nan 0.000 0.568 136 N N -1.116 117.584 118.700 0.001 0.000 4.654 136 N HA 0.104 4.844 4.740 -0.000 0.000 0.343 136 N C -0.815 174.618 175.510 -0.128 0.000 1.678 136 N CA 1.523 54.517 53.050 -0.093 0.000 2.945 136 N CB -0.415 37.994 38.487 -0.130 0.000 0.396 136 N HN 1.525 nan 8.380 nan 0.000 0.828 137 S N 2.308 117.888 115.700 -0.199 0.000 2.653 137 S HA 0.353 4.823 4.470 -0.000 0.000 0.268 137 S C -0.324 174.187 174.600 -0.148 0.000 1.153 137 S CA -0.649 57.471 58.200 -0.133 0.000 1.036 137 S CB 1.306 64.470 63.200 -0.060 0.000 1.103 137 S HN 0.718 nan 8.310 nan 0.000 0.466 138 L N 0.314 121.460 121.223 -0.129 0.000 4.269 138 L HA -0.195 4.145 4.340 -0.000 0.000 0.431 138 L C 0.362 177.180 176.870 -0.086 0.000 1.139 138 L CA 1.059 55.865 54.840 -0.056 0.000 0.982 138 L CB -3.198 38.851 42.059 -0.016 0.000 1.915 138 L HN 0.693 nan 8.230 nan 0.000 1.015 139 S N -1.318 114.248 115.700 -0.223 0.000 2.300 139 S HA 0.374 4.844 4.470 -0.000 0.000 0.172 139 S C 1.084 175.574 174.600 -0.183 0.000 1.484 139 S CA -0.686 57.430 58.200 -0.140 0.000 1.265 139 S CB 0.537 63.683 63.200 -0.090 0.000 1.313 139 S HN 0.346 nan 8.310 nan 0.000 0.387 140 H N 2.593 121.684 119.070 0.035 0.000 2.273 140 H HA 0.131 4.687 4.556 -0.000 0.000 0.317 140 H C 1.043 176.400 175.328 0.048 0.000 1.062 140 H CA 0.693 56.763 56.048 0.037 0.000 1.419 140 H CB 0.154 29.935 29.762 0.031 0.000 1.442 140 H HN 0.410 nan 8.280 nan 0.000 0.542 141 R N 1.678 122.299 120.500 0.201 0.000 2.666 141 R HA 0.461 4.801 4.340 -0.000 0.000 0.275 141 R C -0.579 175.800 176.300 0.131 0.000 1.266 141 R CA -0.315 55.872 56.100 0.145 0.000 1.401 141 R CB 0.491 30.864 30.300 0.122 0.000 1.145 141 R HN 0.067 nan 8.270 nan 0.000 0.581 142 V N -1.306 118.685 119.914 0.129 0.000 3.159 142 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 142 V C -2.143 174.054 176.094 0.172 0.000 1.190 142 V CA -2.202 60.174 62.300 0.127 0.000 1.037 142 V CB 2.114 33.985 31.823 0.081 0.000 1.060 142 V HN 0.220 nan 8.190 nan 0.000 0.437 143 P HA 0.101 nan 4.420 nan 0.000 0.214 143 P C 0.797 178.201 177.300 0.173 0.000 1.169 143 P CA 2.368 65.629 63.100 0.268 0.000 0.908 143 P CB -0.356 31.463 31.700 0.199 0.000 0.791 144 G N 0.152 109.012 108.800 0.099 0.000 2.920 144 G HA2 0.012 3.972 3.960 -0.000 0.000 0.210 144 G HA3 0.012 3.972 3.960 -0.000 0.000 0.210 144 G C -0.104 174.817 174.900 0.035 0.000 0.806 144 G CA 0.028 45.157 45.100 0.048 0.000 0.853 144 G HN 0.640 nan 8.290 nan 0.000 0.333 145 S N 0.236 115.951 115.700 0.025 0.000 3.232 145 S HA -0.146 4.324 4.470 -0.000 0.000 0.706 145 S C 0.886 175.502 174.600 0.028 0.000 0.765 145 S CA 1.254 59.462 58.200 0.012 0.000 1.402 145 S CB -1.317 61.880 63.200 -0.005 0.000 1.062 145 S HN 2.228 nan 8.310 nan 0.000 0.744 146 I N 2.704 123.288 120.570 0.023 0.000 3.927 146 I HA 0.715 4.885 4.170 -0.000 0.000 0.332 146 I C 1.008 177.120 176.117 -0.010 0.000 1.485 146 I CA 0.035 61.354 61.300 0.031 0.000 1.131 146 I CB 0.198 38.219 38.000 0.035 0.000 1.092 146 I HN 0.788 nan 8.210 nan 0.000 0.410 147 G N 0.950 109.734 108.800 -0.027 0.000 2.562 147 G HA2 0.377 4.337 3.960 -0.000 0.000 0.190 147 G HA3 0.377 4.337 3.960 -0.000 0.000 0.190 147 G C -0.788 174.081 174.900 -0.052 0.000 1.196 147 G CA 0.174 45.229 45.100 -0.074 0.000 0.986 147 G HN 0.237 nan 8.290 nan 0.000 0.512 148 Q N -1.456 118.297 119.800 -0.078 0.000 1.906 148 Q HA 0.419 4.759 4.340 -0.000 0.000 0.173 148 Q C -0.053 175.919 176.000 -0.045 0.000 0.547 148 Q CA -0.496 55.282 55.803 -0.042 0.000 0.613 148 Q CB 0.738 29.465 28.738 -0.018 0.000 1.757 148 Q HN 0.437 nan 8.270 nan 0.000 0.235 149 N N -0.585 118.087 118.700 -0.047 0.000 3.621 149 N HA 0.048 4.788 4.740 -0.000 0.000 0.345 149 N C 0.509 175.993 175.510 -0.044 0.000 1.646 149 N CA -0.071 52.955 53.050 -0.039 0.000 0.731 149 N CB 1.226 39.700 38.487 -0.022 0.000 2.435 149 N HN 0.371 nan 8.380 nan 0.000 0.613 150 Q N 0.264 120.047 119.800 -0.030 0.000 2.112 150 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 150 Q C 1.134 177.121 176.000 -0.022 0.000 0.987 150 Q CA 2.490 58.277 55.803 -0.026 0.000 0.858 150 Q CB -0.295 28.433 28.738 -0.016 0.000 0.905 150 Q HN 0.649 nan 8.270 nan 0.000 0.420 151 T N 1.228 115.775 114.554 -0.011 0.000 2.592 151 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 151 T C -0.810 173.892 174.700 0.003 0.000 1.060 151 T CA 2.020 64.122 62.100 0.004 0.000 1.167 151 T CB -1.031 67.847 68.868 0.017 0.000 0.863 151 T HN 0.436 nan 8.240 nan 0.000 0.431 152 P HA 0.165 nan 4.420 nan 0.000 0.218 152 P C 1.177 178.416 177.300 -0.102 0.000 1.152 152 P CA 1.258 64.322 63.100 -0.060 0.000 0.826 152 P CB -0.332 31.259 31.700 -0.183 0.000 0.790 153 G N 0.086 108.829 108.800 -0.095 0.000 2.200 153 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 153 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 153 G C 0.240 175.074 174.900 -0.110 0.000 0.993 153 G CA 1.273 46.324 45.100 -0.081 0.000 0.701 153 G HN 0.623 nan 8.290 nan 0.000 0.524 154 K N -2.998 117.287 120.400 -0.191 0.000 2.491 154 K HA 0.710 5.030 4.320 -0.000 0.000 0.275 154 K C -1.484 174.917 176.600 -0.333 0.000 0.982 154 K CA -0.873 55.291 56.287 -0.205 0.000 0.794 154 K CB 1.118 33.526 32.500 -0.154 0.000 1.488 154 K HN 0.338 nan 8.250 nan 0.000 0.360 155 V N 2.040 121.793 119.914 -0.269 0.000 2.407 155 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 155 V C -0.819 175.167 176.094 -0.181 0.000 1.018 155 V CA -0.772 61.369 62.300 -0.264 0.000 0.842 155 V CB 0.576 32.332 31.823 -0.112 0.000 0.996 155 V HN 0.525 nan 8.190 nan 0.000 0.426 156 F N 2.815 122.757 119.950 -0.012 0.000 2.628 156 F HA 0.147 4.674 4.527 -0.000 0.000 0.362 156 F C 1.174 176.961 175.800 -0.022 0.000 1.148 156 F CA -0.219 57.770 58.000 -0.018 0.000 1.352 156 F CB 0.208 39.194 39.000 -0.023 0.000 1.081 156 F HN 0.356 nan 8.300 nan 0.000 0.605 157 K N 1.136 121.660 120.400 0.206 0.000 2.412 157 K HA 0.375 4.695 4.320 -0.000 0.000 0.281 157 K C 0.937 177.571 176.600 0.056 0.000 1.027 157 K CA 0.720 57.064 56.287 0.095 0.000 0.989 157 K CB 0.280 32.822 32.500 0.070 0.000 0.935 157 K HN 0.896 nan 8.250 nan 0.000 0.475 158 G N 1.787 110.601 108.800 0.023 0.000 2.176 158 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 158 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 158 G C 0.033 174.876 174.900 -0.095 0.000 0.986 158 G CA -0.456 44.628 45.100 -0.027 0.000 0.643 158 G HN 0.479 nan 8.290 nan 0.000 0.522 159 K N 1.893 122.269 120.400 -0.041 0.000 2.405 159 K HA 0.046 4.366 4.320 -0.000 0.000 0.276 159 K C 0.700 177.179 176.600 -0.203 0.000 1.099 159 K CA 0.413 56.658 56.287 -0.070 0.000 1.120 159 K CB 0.023 32.528 32.500 0.007 0.000 0.877 159 K HN 0.498 nan 8.250 nan 0.000 0.472 160 K N 5.629 125.751 120.400 -0.464 0.000 2.419 160 K HA 0.026 4.346 4.320 -0.000 0.000 0.282 160 K C 0.212 176.482 176.600 -0.551 0.000 1.056 160 K CA 0.446 56.053 56.287 -1.133 0.000 1.035 160 K CB -0.058 31.396 32.500 -1.743 0.000 0.921 160 K HN 0.543 nan 8.250 nan 0.000 0.472 161 M N 0.113 119.738 119.600 0.041 0.000 2.363 161 M HA 0.389 4.869 4.480 -0.000 0.000 0.256 161 M C -0.650 175.800 176.300 0.250 0.000 1.005 161 M CA -0.720 54.672 55.300 0.153 0.000 0.890 161 M CB 1.214 33.855 32.600 0.068 0.000 2.101 161 M HN 0.647 nan 8.290 nan 0.000 0.476 162 A N 2.121 125.033 122.820 0.153 0.000 6.115 162 A HA 0.259 4.579 4.320 -0.000 0.000 0.360 162 A C 0.873 178.480 177.584 0.038 0.000 1.861 162 A CA 1.746 53.818 52.037 0.058 0.000 1.013 162 A CB -2.185 16.853 19.000 0.063 0.000 1.278 162 A HN 3.259 nan 8.150 nan 0.000 0.460 163 G N -2.476 106.326 108.800 0.003 0.000 3.039 163 G HA2 0.429 4.389 3.960 -0.000 0.000 0.686 163 G HA3 0.429 4.389 3.960 -0.000 0.000 0.686 163 G C -0.359 174.481 174.900 -0.100 0.000 1.066 163 G CA 0.933 46.022 45.100 -0.019 0.000 0.774 163 G HN 2.493 nan 8.290 nan 0.000 0.591 164 Q N 0.523 120.268 119.800 -0.092 0.000 3.089 164 Q HA 0.125 4.465 4.340 -0.000 0.000 0.398 164 Q C 0.450 176.322 176.000 -0.215 0.000 1.125 164 Q CA 1.694 57.410 55.803 -0.144 0.000 1.180 164 Q CB 0.161 28.840 28.738 -0.098 0.000 1.134 164 Q HN 1.094 nan 8.270 nan 0.000 0.478 165 M N 4.636 124.057 119.600 -0.297 0.000 2.311 165 M HA 0.605 5.085 4.480 -0.000 0.000 0.325 165 M C 0.014 176.151 176.300 -0.272 0.000 1.061 165 M CA 0.704 55.807 55.300 -0.328 0.000 0.957 165 M CB 1.193 33.545 32.600 -0.413 0.000 1.646 165 M HN 0.920 nan 8.290 nan 0.000 0.434 166 G N 3.777 112.449 108.800 -0.214 0.000 2.760 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 166 G C -0.297 174.530 174.900 -0.121 0.000 1.359 166 G CA 0.011 45.016 45.100 -0.159 0.000 0.861 166 G HN 1.358 nan 8.290 nan 0.000 0.541 167 N N -1.161 117.484 118.700 -0.091 0.000 2.862 167 N HA -0.051 4.689 4.740 -0.000 0.000 0.246 167 N C -0.548 174.931 175.510 -0.051 0.000 1.111 167 N CA 2.243 55.254 53.050 -0.066 0.000 0.688 167 N CB -0.953 37.493 38.487 -0.068 0.000 1.018 167 N HN 1.426 nan 8.380 nan 0.000 0.556 168 E N -1.684 118.487 120.200 -0.049 0.000 2.388 168 E HA 0.501 4.851 4.350 -0.000 0.000 0.289 168 E C 0.691 177.272 176.600 -0.032 0.000 0.944 168 E CA -0.805 55.574 56.400 -0.036 0.000 0.792 168 E CB 0.756 30.433 29.700 -0.038 0.000 1.239 168 E HN 0.097 nan 8.360 nan 0.000 0.412 169 R N 0.704 121.191 120.500 -0.022 0.000 2.324 169 R HA -0.325 4.015 4.340 -0.000 0.000 0.178 169 R C 0.252 176.536 176.300 -0.027 0.000 0.964 169 R CA 2.937 59.024 56.100 -0.022 0.000 0.234 169 R CB -2.085 28.203 30.300 -0.019 0.000 0.616 169 R HN 1.282 nan 8.270 nan 0.000 0.229 170 V N -1.594 118.304 119.914 -0.027 0.000 4.591 170 V HA -0.249 3.871 4.120 -0.000 0.000 0.449 170 V C 0.362 176.439 176.094 -0.028 0.000 0.685 170 V CA 1.354 63.637 62.300 -0.027 0.000 1.751 170 V CB -1.338 30.465 31.823 -0.034 0.000 2.089 170 V HN 0.633 nan 8.190 nan 0.000 0.491 171 T N 2.880 117.419 114.554 -0.025 0.000 2.900 171 T HA 0.708 5.058 4.350 -0.000 0.000 0.326 171 T C 0.823 175.506 174.700 -0.027 0.000 1.145 171 T CA 0.461 62.545 62.100 -0.027 0.000 0.963 171 T CB 1.551 70.405 68.868 -0.024 0.000 1.512 171 T HN 1.084 nan 8.240 nan 0.000 0.552 172 V N -0.952 118.945 119.914 -0.030 0.000 3.219 172 V HA 0.342 4.462 4.120 -0.000 0.000 0.214 172 V C -0.023 176.052 176.094 -0.030 0.000 1.433 172 V CA -0.059 62.222 62.300 -0.030 0.000 1.301 172 V CB -0.507 31.294 31.823 -0.036 0.000 1.160 172 V HN 1.008 nan 8.190 nan 0.000 0.505 173 Q N 0.014 119.793 119.800 -0.035 0.000 3.166 173 Q HA -0.124 4.216 4.340 -0.000 0.000 0.025 173 Q C 0.309 176.284 176.000 -0.041 0.000 1.692 173 Q CA 0.472 56.254 55.803 -0.035 0.000 0.233 173 Q CB -0.799 27.924 28.738 -0.026 0.000 1.400 173 Q HN 0.668 nan 8.270 nan 0.000 0.320 174 S N -0.703 114.971 115.700 -0.044 0.000 3.525 174 S HA -0.238 4.232 4.470 -0.000 0.000 0.629 174 S C -0.828 173.736 174.600 -0.060 0.000 2.621 174 S CA 1.158 59.329 58.200 -0.047 0.000 3.752 174 S CB -0.657 62.521 63.200 -0.036 0.000 0.260 174 S HN 1.610 nan 8.310 nan 0.000 1.214 175 L N 0.280 121.470 121.223 -0.055 0.000 2.445 175 L HA -0.080 4.260 4.340 -0.000 0.000 0.598 175 L C -0.628 176.200 176.870 -0.070 0.000 1.000 175 L CA 0.558 55.362 54.840 -0.061 0.000 1.297 175 L CB -1.201 40.817 42.059 -0.068 0.000 1.925 175 L HN 0.672 nan 8.230 nan 0.000 0.950 176 D N 2.863 123.228 120.400 -0.058 0.000 2.389 176 D HA 0.405 5.045 4.640 -0.000 0.000 0.247 176 D C 0.561 176.824 176.300 -0.062 0.000 1.128 176 D CA -0.317 53.649 54.000 -0.056 0.000 0.884 176 D CB 1.312 42.087 40.800 -0.041 0.000 1.194 176 D HN 0.351 nan 8.370 nan 0.000 0.441 177 V N 0.341 120.214 119.914 -0.067 0.000 2.715 177 V HA 0.104 4.224 4.120 -0.000 0.000 0.299 177 V C 1.026 177.098 176.094 -0.036 0.000 1.054 177 V CA -0.496 61.767 62.300 -0.062 0.000 1.077 177 V CB 1.049 32.834 31.823 -0.064 0.000 0.972 177 V HN 0.412 nan 8.190 nan 0.000 0.484 178 V N 2.655 122.551 119.914 -0.029 0.000 3.013 178 V HA 0.362 4.482 4.120 -0.000 0.000 0.238 178 V C 0.751 176.841 176.094 -0.006 0.000 1.161 178 V CA 0.531 62.819 62.300 -0.020 0.000 1.170 178 V CB -0.138 31.668 31.823 -0.028 0.000 0.917 178 V HN 0.912 nan 8.190 nan 0.000 0.478 179 R N -0.005 120.495 120.500 -0.000 0.000 2.604 179 R HA 0.533 4.873 4.340 -0.000 0.000 0.281 179 R C -1.014 175.305 176.300 0.032 0.000 1.020 179 R CA -0.166 55.942 56.100 0.013 0.000 0.899 179 R CB 2.391 32.697 30.300 0.009 0.000 1.205 179 R HN 0.067 nan 8.270 nan 0.000 0.450 180 V N -0.558 119.382 119.914 0.044 0.000 3.070 180 V HA 0.057 4.177 4.120 -0.000 0.000 0.345 180 V C 0.244 176.364 176.094 0.043 0.000 1.403 180 V CA -0.523 61.821 62.300 0.072 0.000 1.155 180 V CB 0.147 32.029 31.823 0.099 0.000 1.140 180 V HN 0.596 nan 8.190 nan 0.000 0.505 181 D N 2.655 123.073 120.400 0.029 0.000 2.402 181 D HA 0.296 4.936 4.640 -0.000 0.000 0.268 181 D C 0.750 177.059 176.300 0.015 0.000 1.294 181 D CA 0.853 54.864 54.000 0.018 0.000 0.945 181 D CB 0.966 41.776 40.800 0.016 0.000 1.112 181 D HN 0.484 nan 8.370 nan 0.000 0.517 182 A N 3.936 126.760 122.820 0.007 0.000 2.645 182 A HA 0.431 4.751 4.320 -0.000 0.000 0.245 182 A C 1.071 178.657 177.584 0.003 0.000 1.758 182 A CA 0.590 52.627 52.037 0.001 0.000 0.850 182 A CB -0.157 18.837 19.000 -0.010 0.000 1.656 182 A HN 0.695 nan 8.150 nan 0.000 0.641 183 E N -2.577 117.624 120.200 0.001 0.000 4.250 183 E HA -0.297 4.053 4.350 -0.000 0.000 0.325 183 E C 1.108 177.712 176.600 0.006 0.000 0.640 183 E CA 2.079 58.482 56.400 0.004 0.000 1.343 183 E CB -0.866 28.837 29.700 0.004 0.000 1.759 183 E HN 0.734 nan 8.360 nan 0.000 0.401 184 R N -0.558 119.946 120.500 0.007 0.000 2.568 184 R HA 0.284 4.624 4.340 -0.000 0.000 0.254 184 R C -0.082 176.223 176.300 0.009 0.000 0.925 184 R CA 0.144 56.249 56.100 0.009 0.000 1.025 184 R CB 0.244 30.550 30.300 0.010 0.000 1.428 184 R HN 0.025 nan 8.270 nan 0.000 0.573 185 N N 1.081 119.786 118.700 0.008 0.000 2.780 185 N HA -0.135 4.605 4.740 -0.000 0.000 0.247 185 N C -1.184 174.336 175.510 0.017 0.000 1.076 185 N CA 0.610 53.665 53.050 0.008 0.000 0.688 185 N CB -1.191 37.300 38.487 0.006 0.000 0.957 185 N HN 0.101 nan 8.380 nan 0.000 0.551 186 L N 0.465 121.700 121.223 0.020 0.000 2.343 186 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 186 L C 0.211 177.104 176.870 0.038 0.000 1.056 186 L CA -0.548 54.306 54.840 0.023 0.000 0.804 186 L CB 1.257 43.326 42.059 0.016 0.000 1.203 186 L HN 0.273 nan 8.230 nan 0.000 0.440 187 L N 3.998 125.243 121.223 0.036 0.000 2.446 187 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 187 L C -1.373 175.500 176.870 0.005 0.000 0.975 187 L CA -0.089 54.778 54.840 0.045 0.000 0.848 187 L CB 1.184 43.291 42.059 0.080 0.000 1.225 187 L HN 0.355 nan 8.230 nan 0.000 0.410 188 L N 6.304 127.524 121.223 -0.005 0.000 2.265 188 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 188 L C 0.142 176.988 176.870 -0.040 0.000 1.033 188 L CA -0.893 53.934 54.840 -0.023 0.000 0.814 188 L CB 1.439 43.487 42.059 -0.019 0.000 1.203 188 L HN 0.484 nan 8.230 nan 0.000 0.423 189 V N 0.295 120.178 119.914 -0.051 0.000 3.302 189 V HA 0.515 4.635 4.120 -0.000 0.000 0.316 189 V C 1.226 177.286 176.094 -0.057 0.000 1.111 189 V CA -0.837 61.425 62.300 -0.064 0.000 1.029 189 V CB 1.728 33.505 31.823 -0.076 0.000 1.170 189 V HN 0.577 nan 8.190 nan 0.000 0.452 190 K N 1.065 121.431 120.400 -0.058 0.000 1.971 190 K HA 0.100 4.420 4.320 -0.000 0.000 0.221 190 K C 0.747 177.316 176.600 -0.052 0.000 1.050 190 K CA 1.938 58.193 56.287 -0.053 0.000 0.967 190 K CB -0.819 31.652 32.500 -0.049 0.000 0.733 190 K HN 1.277 nan 8.250 nan 0.000 0.445 191 G N -2.504 106.268 108.800 -0.048 0.000 2.633 191 G HA2 0.477 4.437 3.960 -0.000 0.000 0.299 191 G HA3 0.477 4.437 3.960 -0.000 0.000 0.299 191 G C -1.443 173.433 174.900 -0.040 0.000 1.501 191 G CA -0.030 45.043 45.100 -0.045 0.000 0.887 191 G HN 0.474 nan 8.290 nan 0.000 0.561 192 A N -0.997 121.801 122.820 -0.037 0.000 1.389 192 A HA 0.344 4.664 4.320 -0.000 0.000 0.181 192 A C 0.468 178.031 177.584 -0.035 0.000 1.171 192 A CA 1.083 53.100 52.037 -0.033 0.000 0.573 192 A CB -1.491 17.492 19.000 -0.029 0.000 1.152 192 A HN 2.496 nan 8.150 nan 0.000 0.150 193 V N 1.815 121.708 119.914 -0.036 0.000 2.914 193 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 193 V C -0.595 175.478 176.094 -0.035 0.000 1.084 193 V CA -1.158 61.120 62.300 -0.038 0.000 0.963 193 V CB 1.432 33.230 31.823 -0.043 0.000 1.025 193 V HN 0.861 nan 8.190 nan 0.000 0.432 194 P HA -0.170 nan 4.420 nan 0.000 0.222 194 P C 1.050 178.331 177.300 -0.032 0.000 0.846 194 P CA 2.102 65.182 63.100 -0.034 0.000 1.068 194 P CB -0.736 30.943 31.700 -0.036 0.000 0.669 195 G N -0.322 108.459 108.800 -0.032 0.000 2.561 195 G HA2 0.039 3.999 3.960 -0.000 0.000 0.360 195 G HA3 0.039 3.999 3.960 -0.000 0.000 0.360 195 G C 0.321 175.207 174.900 -0.023 0.000 1.328 195 G CA 1.142 46.226 45.100 -0.027 0.000 0.918 195 G HN 1.109 nan 8.290 nan 0.000 0.542 196 A N -2.288 120.521 122.820 -0.018 0.000 2.716 196 A HA 0.658 4.978 4.320 -0.000 0.000 0.206 196 A C 0.528 178.106 177.584 -0.009 0.000 1.811 196 A CA 1.040 53.069 52.037 -0.014 0.000 1.537 196 A CB -0.525 18.467 19.000 -0.014 0.000 0.975 196 A HN 2.669 nan 8.150 nan 0.000 0.698 197 T N -1.097 113.450 114.554 -0.011 0.000 0.548 197 T HA 0.320 4.670 4.350 -0.000 0.000 0.773 197 T C 1.934 176.632 174.700 -0.003 0.000 0.992 197 T CA 1.747 63.843 62.100 -0.007 0.000 4.072 197 T CB -1.141 67.725 68.868 -0.004 0.000 2.300 197 T HN 2.458 nan 8.240 nan 0.000 0.397 198 G N 1.956 110.755 108.800 -0.002 0.000 2.353 198 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.258 198 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.258 198 G C 0.418 175.321 174.900 0.005 0.000 1.013 198 G CA 0.779 45.881 45.100 0.004 0.000 0.622 198 G HN 2.400 nan 8.290 nan 0.000 0.535 199 S N 1.474 117.174 115.700 -0.001 0.000 2.549 199 S HA 0.453 4.923 4.470 -0.000 0.000 0.283 199 S C -0.056 174.533 174.600 -0.018 0.000 1.320 199 S CA -0.252 57.948 58.200 -0.001 0.000 1.058 199 S CB 1.486 64.682 63.200 -0.006 0.000 0.882 199 S HN 0.310 nan 8.310 nan 0.000 0.498 200 D N 1.985 122.376 120.400 -0.015 0.000 2.399 200 D HA 0.467 5.107 4.640 -0.000 0.000 0.241 200 D C -0.129 176.107 176.300 -0.107 0.000 1.133 200 D CA 0.137 54.089 54.000 -0.080 0.000 0.890 200 D CB 0.736 41.495 40.800 -0.069 0.000 1.201 200 D HN 0.646 nan 8.370 nan 0.000 0.432 201 L N -1.050 120.072 121.223 -0.167 0.000 2.611 201 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 201 L C -0.770 176.013 176.870 -0.145 0.000 0.924 201 L CA -0.968 53.792 54.840 -0.134 0.000 0.901 201 L CB 0.443 42.455 42.059 -0.079 0.000 1.369 201 L HN 0.040 nan 8.230 nan 0.000 0.415 202 I N 2.000 122.495 120.570 -0.125 0.000 3.194 202 I HA 0.473 4.643 4.170 -0.000 0.000 0.283 202 I C 0.602 176.727 176.117 0.014 0.000 1.199 202 I CA -0.081 61.200 61.300 -0.032 0.000 1.328 202 I CB 1.361 39.354 38.000 -0.012 0.000 1.404 202 I HN 0.573 nan 8.210 nan 0.000 0.618 203 V N 4.589 124.558 119.914 0.092 0.000 2.850 203 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 203 V C -0.482 175.624 176.094 0.020 0.000 0.940 203 V CA -0.621 61.686 62.300 0.011 0.000 1.131 203 V CB 0.064 31.873 31.823 -0.023 0.000 1.024 203 V HN 0.731 nan 8.190 nan 0.000 0.513 204 K N 5.326 125.764 120.400 0.063 0.000 2.143 204 K HA 0.545 4.865 4.320 -0.000 0.000 0.272 204 K C -2.603 173.976 176.600 -0.036 0.000 1.001 204 K CA -2.031 54.309 56.287 0.088 0.000 0.915 204 K CB 1.883 34.488 32.500 0.176 0.000 1.047 204 K HN 0.358 nan 8.250 nan 0.000 0.458 205 P HA -0.028 nan 4.420 nan 0.000 0.265 205 P C -0.629 176.649 177.300 -0.038 0.000 1.222 205 P CA -0.001 63.053 63.100 -0.075 0.000 0.767 205 P CB 0.239 31.932 31.700 -0.011 0.000 0.801 206 A N 4.437 127.222 122.820 -0.058 0.000 2.610 206 A HA -0.103 4.217 4.320 -0.000 0.000 0.250 206 A C 1.691 179.265 177.584 -0.018 0.000 0.978 206 A CA 0.173 52.188 52.037 -0.037 0.000 0.827 206 A CB -0.439 18.534 19.000 -0.044 0.000 0.867 206 A HN 0.455 nan 8.150 nan 0.000 0.495 207 V N 2.777 122.686 119.914 -0.010 0.000 2.490 207 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 207 V C 1.379 177.469 176.094 -0.006 0.000 1.061 207 V CA 2.221 64.519 62.300 -0.003 0.000 1.064 207 V CB -0.717 31.105 31.823 -0.001 0.000 0.670 207 V HN 0.786 nan 8.190 nan 0.000 0.461 208 K N 0.075 120.468 120.400 -0.011 0.000 2.144 208 K HA 0.575 4.895 4.320 -0.000 0.000 0.270 208 K C 0.378 176.970 176.600 -0.014 0.000 1.005 208 K CA 0.335 56.616 56.287 -0.011 0.000 0.932 208 K CB 1.064 33.556 32.500 -0.013 0.000 1.021 208 K HN 0.302 nan 8.250 nan 0.000 0.462 209 A N 0.000 122.814 122.820 -0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 209 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486