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 1a4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ VTHVPPTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 2 L N 2.413 123.620 121.223 -0.026 0.000 2.278 2 L HA 0.436 4.776 4.340 -0.001 0.000 0.287 2 L C -0.432 176.432 176.870 -0.009 0.000 1.072 2 L CA -0.672 54.151 54.840 -0.028 0.000 0.819 2 L CB 1.157 43.196 42.059 -0.032 0.000 1.176 2 L HN 0.390 nan 8.230 nan 0.000 0.435 3 V N 7.018 126.933 119.914 0.001 0.000 2.439 3 V HA 0.390 4.510 4.120 -0.001 0.000 0.282 3 V C 0.082 176.190 176.094 0.024 0.000 1.039 3 V CA -0.602 61.707 62.300 0.015 0.000 0.913 3 V CB 1.573 33.408 31.823 0.021 0.000 0.983 3 V HN 0.664 nan 8.190 nan 0.000 0.460 4 M N 5.195 124.813 119.600 0.031 0.000 2.129 4 M HA 0.388 4.867 4.480 -0.001 0.000 0.348 4 M C -0.285 176.057 176.300 0.070 0.000 1.116 4 M CA -0.051 55.272 55.300 0.038 0.000 1.022 4 M CB 1.070 33.678 32.600 0.013 0.000 1.599 4 M HN 0.532 nan 8.290 nan 0.000 0.449 5 T N 3.912 118.517 114.554 0.085 0.000 2.809 5 T HA 0.374 4.723 4.350 -0.001 0.000 0.296 5 T C -0.025 174.756 174.700 0.136 0.000 1.015 5 T CA -0.530 61.630 62.100 0.100 0.000 0.954 5 T CB 1.026 69.943 68.868 0.083 0.000 0.950 5 T HN 0.479 nan 8.240 nan 0.000 0.450 6 Q N 2.218 122.114 119.800 0.160 0.000 2.296 6 Q HA 0.257 4.596 4.340 -0.001 0.000 0.257 6 Q C 0.989 177.091 176.000 0.170 0.000 0.942 6 Q CA -0.398 55.531 55.803 0.211 0.000 0.939 6 Q CB 1.359 30.255 28.738 0.264 0.000 1.198 6 Q HN 0.621 nan 8.270 nan 0.000 0.429 7 T N 2.955 117.608 114.554 0.166 0.000 2.502 7 T HA -0.069 4.280 4.350 -0.001 0.000 0.258 7 T C -1.617 173.149 174.700 0.110 0.000 1.146 7 T CA 0.986 63.160 62.100 0.122 0.000 1.208 7 T CB -0.916 68.018 68.868 0.109 0.000 0.864 7 T HN 0.528 nan 8.240 nan 0.000 0.402 8 P HA 0.355 nan 4.420 nan 0.000 0.287 8 P C 0.180 177.553 177.300 0.122 0.000 1.281 8 P CA -0.040 63.118 63.100 0.098 0.000 0.781 8 P CB 0.629 32.376 31.700 0.079 0.000 0.903 9 L N 0.583 121.872 121.223 0.110 0.000 2.375 9 L HA 0.113 4.453 4.340 -0.001 0.000 0.215 9 L C 0.862 177.805 176.870 0.122 0.000 1.108 9 L CA 0.962 55.875 54.840 0.121 0.000 0.830 9 L CB 0.137 42.255 42.059 0.098 0.000 0.959 9 L HN 0.360 nan 8.230 nan 0.000 0.457 10 S N 0.247 116.010 115.700 0.105 0.000 2.594 10 S HA 0.488 4.958 4.470 -0.001 0.000 0.296 10 S C -0.799 173.861 174.600 0.099 0.000 1.124 10 S CA -0.412 57.851 58.200 0.105 0.000 1.011 10 S CB 1.663 64.914 63.200 0.085 0.000 1.016 10 S HN 0.049 nan 8.310 nan 0.000 0.485 11 L N 6.625 127.914 121.223 0.110 0.000 2.454 11 L HA 0.483 4.823 4.340 -0.001 0.000 0.258 11 L C -2.752 174.174 176.870 0.093 0.000 1.025 11 L CA -2.004 52.888 54.840 0.088 0.000 0.901 11 L CB 1.825 43.925 42.059 0.069 0.000 1.210 11 L HN 0.413 nan 8.230 nan 0.000 0.457 12 P HA 0.243 nan 4.420 nan 0.000 0.287 12 P C -0.975 176.371 177.300 0.077 0.000 1.281 12 P CA -0.075 63.093 63.100 0.113 0.000 0.781 12 P CB 1.952 33.733 31.700 0.134 0.000 0.903 13 V N 2.900 122.854 119.914 0.065 0.000 2.888 13 V HA 0.432 4.551 4.120 -0.001 0.000 0.309 13 V C -0.536 175.566 176.094 0.014 0.000 1.114 13 V CA -0.548 61.769 62.300 0.028 0.000 0.940 13 V CB 2.427 34.251 31.823 0.003 0.000 1.021 13 V HN 0.439 nan 8.190 nan 0.000 0.426 14 S N 5.688 121.386 115.700 -0.003 0.000 2.580 14 S HA 0.524 4.993 4.470 -0.001 0.000 0.274 14 S C -0.087 174.495 174.600 -0.031 0.000 1.329 14 S CA -0.402 57.785 58.200 -0.021 0.000 1.036 14 S CB 0.837 64.024 63.200 -0.021 0.000 0.919 14 S HN 0.685 nan 8.310 nan 0.000 0.515 15 L N 2.148 123.347 121.223 -0.039 0.000 2.490 15 L HA 0.296 4.636 4.340 -0.001 0.000 0.274 15 L C 1.574 178.420 176.870 -0.041 0.000 1.201 15 L CA 0.703 55.520 54.840 -0.039 0.000 0.869 15 L CB -0.077 41.957 42.059 -0.042 0.000 1.123 15 L HN 1.071 nan 8.230 nan 0.000 0.484 16 G N 1.672 110.444 108.800 -0.047 0.000 2.241 16 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 16 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 16 G C 0.124 174.991 174.900 -0.055 0.000 0.998 16 G CA -0.047 45.023 45.100 -0.050 0.000 0.621 16 G HN 0.598 nan 8.290 nan 0.000 0.519 17 D N 0.308 120.677 120.400 -0.053 0.000 2.423 17 D HA 0.517 5.156 4.640 -0.001 0.000 0.255 17 D C 0.562 176.817 176.300 -0.075 0.000 1.174 17 D CA -0.176 53.792 54.000 -0.054 0.000 1.008 17 D CB 0.587 41.363 40.800 -0.039 0.000 1.101 17 D HN 0.362 nan 8.370 nan 0.000 0.516 18 Q N -0.321 119.433 119.800 -0.076 0.000 2.227 18 Q HA 0.610 4.949 4.340 -0.001 0.000 0.245 18 Q C -1.518 174.423 176.000 -0.098 0.000 0.926 18 Q CA -0.750 54.992 55.803 -0.101 0.000 0.895 18 Q CB 1.375 30.058 28.738 -0.091 0.000 1.230 18 Q HN 0.478 nan 8.270 nan 0.000 0.450 19 A N 1.794 124.534 122.820 -0.133 0.000 2.422 19 A HA 0.571 4.890 4.320 -0.001 0.000 0.302 19 A C -1.335 176.152 177.584 -0.161 0.000 1.041 19 A CA -0.498 51.461 52.037 -0.131 0.000 0.708 19 A CB 2.100 21.011 19.000 -0.149 0.000 1.257 19 A HN 0.525 nan 8.150 nan 0.000 0.414 20 S N 1.891 117.517 115.700 -0.124 0.000 2.561 20 S HA 0.732 5.202 4.470 -0.001 0.000 0.303 20 S C -0.991 173.546 174.600 -0.105 0.000 1.110 20 S CA -0.437 57.687 58.200 -0.128 0.000 1.034 20 S CB 0.277 63.432 63.200 -0.076 0.000 1.010 20 S HN 0.537 nan 8.310 nan 0.000 0.482 21 I N 3.774 124.249 120.570 -0.159 0.000 2.406 21 I HA 0.408 4.577 4.170 -0.001 0.000 0.290 21 I C 0.074 176.227 176.117 0.059 0.000 0.999 21 I CA -0.513 60.747 61.300 -0.065 0.000 1.124 21 I CB 2.096 40.013 38.000 -0.139 0.000 1.289 21 I HN 0.623 nan 8.210 nan 0.000 0.441 22 S N 5.877 121.683 115.700 0.178 0.000 2.475 22 S HA 0.567 5.036 4.470 -0.001 0.000 0.298 22 S C -0.857 173.966 174.600 0.372 0.000 1.119 22 S CA -0.508 57.852 58.200 0.267 0.000 1.085 22 S CB 1.580 64.876 63.200 0.160 0.000 1.028 22 S HN 0.774 nan 8.310 nan 0.000 0.489 23 c N 5.493 124.364 118.600 0.452 0.000 2.441 23 c HA 0.789 5.359 4.570 -0.001 0.000 0.318 23 c C -0.479 173.781 174.090 0.284 0.000 1.222 23 c CA -0.582 55.946 56.329 0.331 0.000 1.474 23 c CB 0.617 43.235 42.510 0.181 0.000 2.125 23 c HN 1.096 nan 8.230 nan 0.000 0.479 24 R N 3.837 124.454 120.500 0.195 0.000 2.621 24 R HA 0.717 5.056 4.340 -0.001 0.000 0.292 24 R C -0.624 175.754 176.300 0.130 0.000 0.969 24 R CA 0.001 56.200 56.100 0.166 0.000 0.887 24 R CB 2.052 32.419 30.300 0.111 0.000 1.180 24 R HN 0.925 nan 8.270 nan 0.000 0.450 25 S N 1.202 116.984 115.700 0.137 0.000 2.648 25 S HA 0.248 4.717 4.470 -0.001 0.000 0.305 25 S C 0.641 175.279 174.600 0.063 0.000 1.094 25 S CA -0.616 57.639 58.200 0.092 0.000 0.983 25 S CB 1.899 65.159 63.200 0.100 0.000 1.101 25 S HN 0.662 nan 8.310 nan 0.000 0.514 26 S N 0.514 116.233 115.700 0.032 0.000 2.489 26 S HA 0.084 4.553 4.470 -0.001 0.000 0.228 26 S C 0.669 175.266 174.600 -0.005 0.000 0.995 26 S CA 0.256 58.462 58.200 0.010 0.000 0.934 26 S CB -0.398 62.800 63.200 -0.005 0.000 0.771 26 S HN 0.760 nan 8.310 nan 0.000 0.522 27 Q N 0.463 120.261 119.800 -0.004 0.000 3.375 27 Q HA 0.332 4.672 4.340 -0.001 0.000 0.295 27 Q C -0.229 175.813 176.000 0.070 0.000 0.996 27 Q CA -0.444 55.342 55.803 -0.029 0.000 0.801 27 Q CB 0.330 28.956 28.738 -0.187 0.000 2.066 27 Q HN 0.297 nan 8.270 nan 0.000 0.424 28 N N -0.538 118.425 118.700 0.438 0.000 2.604 28 N HA -0.306 4.433 4.740 -0.001 0.000 0.246 28 N C 0.536 176.124 175.510 0.131 0.000 1.190 28 N CA 2.001 55.192 53.050 0.235 0.000 0.738 28 N CB -1.836 36.749 38.487 0.163 0.000 1.125 28 N HN 0.933 nan 8.380 nan 0.000 0.561 29 G N -2.424 106.451 108.800 0.126 0.000 2.284 29 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.261 29 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.261 29 G C 0.026 174.927 174.900 0.001 0.000 0.997 29 G CA 0.460 45.595 45.100 0.057 0.000 0.621 29 G HN 0.759 nan 8.290 nan 0.000 0.534 30 N N 0.646 119.315 118.700 -0.053 0.000 2.515 30 N HA 0.522 5.262 4.740 -0.001 0.000 0.279 30 N C -0.487 174.807 175.510 -0.359 0.000 1.164 30 N CA 0.407 53.272 53.050 -0.309 0.000 0.982 30 N CB 1.147 39.230 38.487 -0.672 0.000 1.170 30 N HN 0.109 nan 8.380 nan 0.000 0.474 31 T N 2.262 116.576 114.554 -0.400 0.000 2.963 31 T HA 0.239 4.589 4.350 -0.001 0.000 0.343 31 T C -0.403 174.063 174.700 -0.390 0.000 1.146 31 T CA -0.353 61.605 62.100 -0.235 0.000 1.016 31 T CB -0.374 68.493 68.868 -0.001 0.000 1.046 31 T HN 0.242 nan 8.240 nan 0.000 0.496 32 Y N 3.660 123.876 120.300 -0.140 0.000 2.623 32 Y HA 0.322 4.871 4.550 -0.002 0.000 0.341 32 Y C 0.375 175.891 175.900 -0.641 0.000 1.292 32 Y CA -0.926 56.993 58.100 -0.302 0.000 1.840 32 Y CB 0.037 38.359 38.460 -0.230 0.000 1.865 32 Y HN 0.346 nan 8.280 nan 0.000 0.440 33 L N 4.652 125.527 121.223 -0.580 0.000 2.316 33 L HA 0.487 4.826 4.340 -0.001 0.000 0.280 33 L C -1.163 175.364 176.870 -0.571 0.000 1.006 33 L CA -0.313 54.071 54.840 -0.761 0.000 0.836 33 L CB 0.396 41.767 42.059 -1.146 0.000 1.221 33 L HN 0.446 nan 8.230 nan 0.000 0.418 34 H N 3.270 122.115 119.070 -0.375 0.000 2.754 34 H HA 0.490 5.047 4.556 0.001 0.000 0.352 34 H C -1.441 173.596 175.328 -0.484 0.000 1.213 34 H CA -0.612 55.247 56.048 -0.315 0.000 1.244 34 H CB 1.295 30.936 29.762 -0.202 0.000 1.843 34 H HN 0.604 nan 8.280 nan 0.000 0.587 35 W N 0.509 121.707 121.300 -0.169 0.000 2.839 35 W HA 0.442 5.101 4.660 -0.002 0.000 0.334 35 W C -1.201 175.023 176.519 -0.492 0.000 1.064 35 W CA -0.493 56.748 57.345 -0.173 0.000 1.236 35 W CB 1.275 30.696 29.460 -0.065 0.000 1.405 35 W HN 0.349 nan 8.180 nan 0.000 0.478 36 Y N 2.518 122.724 120.300 -0.156 0.000 2.570 36 Y HA 0.703 5.251 4.550 -0.003 0.000 0.345 36 Y C -0.653 174.946 175.900 -0.501 0.000 1.014 36 Y CA -1.460 56.367 58.100 -0.455 0.000 1.063 36 Y CB 1.843 39.789 38.460 -0.858 0.000 1.272 36 Y HN 0.215 nan 8.280 nan 0.000 0.477 37 L N 2.238 123.329 121.223 -0.220 0.000 2.381 37 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 37 L C -1.087 175.700 176.870 -0.138 0.000 0.988 37 L CA -0.513 54.120 54.840 -0.345 0.000 0.824 37 L CB 1.931 43.686 42.059 -0.507 0.000 1.263 37 L HN 0.721 nan 8.230 nan 0.000 0.410 38 Q N 4.473 124.260 119.800 -0.023 0.000 2.372 38 Q HA 0.393 4.733 4.340 -0.001 0.000 0.259 38 Q C -0.934 175.058 176.000 -0.015 0.000 0.993 38 Q CA -0.526 55.317 55.803 0.066 0.000 0.854 38 Q CB 0.977 29.830 28.738 0.192 0.000 1.231 38 Q HN 0.656 nan 8.270 nan 0.000 0.462 39 K N 4.149 124.535 120.400 -0.023 0.000 2.168 39 K HA 0.313 4.632 4.320 -0.001 0.000 0.258 39 K C -2.364 174.239 176.600 0.006 0.000 1.010 39 K CA -1.863 54.413 56.287 -0.018 0.000 0.929 39 K CB 0.546 33.039 32.500 -0.012 0.000 0.998 39 K HN 0.480 nan 8.250 nan 0.000 0.479 40 P HA -0.079 nan 4.420 nan 0.000 0.261 40 P C 0.012 177.321 177.300 0.014 0.000 1.183 40 P CA 0.790 63.903 63.100 0.020 0.000 0.761 40 P CB 0.250 31.966 31.700 0.027 0.000 0.785 41 G N 1.817 110.624 108.800 0.011 0.000 2.323 41 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.292 41 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.292 41 G C -0.159 174.744 174.900 0.004 0.000 1.040 41 G CA -0.091 45.013 45.100 0.006 0.000 0.942 41 G HN 0.599 nan 8.290 nan 0.000 0.506 42 Q N -1.211 118.592 119.800 0.005 0.000 2.565 42 Q HA 0.546 4.886 4.340 -0.001 0.000 0.294 42 Q C -0.480 175.526 176.000 0.009 0.000 1.005 42 Q CA -0.750 55.058 55.803 0.007 0.000 0.771 42 Q CB 1.878 30.622 28.738 0.010 0.000 1.486 42 Q HN 0.234 nan 8.270 nan 0.000 0.422 43 S N 1.801 117.508 115.700 0.012 0.000 2.610 43 S HA 0.448 4.917 4.470 -0.001 0.000 0.273 43 S C -2.354 172.274 174.600 0.046 0.000 1.274 43 S CA -0.937 57.272 58.200 0.016 0.000 1.023 43 S CB 0.609 63.816 63.200 0.011 0.000 0.962 43 S HN 0.301 nan 8.310 nan 0.000 0.523 44 P HA 0.262 nan 4.420 nan 0.000 0.269 44 P C -1.185 176.190 177.300 0.126 0.000 1.215 44 P CA -0.378 62.811 63.100 0.147 0.000 0.780 44 P CB 0.309 32.184 31.700 0.292 0.000 0.898 45 K N 1.644 122.114 120.400 0.118 0.000 2.371 45 K HA 0.549 4.868 4.320 -0.001 0.000 0.251 45 K C -0.958 175.688 176.600 0.077 0.000 0.934 45 K CA -1.011 55.333 56.287 0.096 0.000 0.798 45 K CB 1.151 33.673 32.500 0.037 0.000 1.204 45 K HN 0.154 nan 8.250 nan 0.000 0.427 46 L N 3.611 124.816 121.223 -0.030 0.000 2.410 46 L HA 0.171 4.510 4.340 -0.001 0.000 0.273 46 L C -0.199 176.535 176.870 -0.226 0.000 1.144 46 L CA 0.401 55.002 54.840 -0.400 0.000 0.863 46 L CB -0.039 41.586 42.059 -0.723 0.000 1.140 46 L HN 0.853 nan 8.230 nan 0.000 0.463 47 L N 4.860 125.926 121.223 -0.261 0.000 2.435 47 L HA 0.308 4.647 4.340 -0.001 0.000 0.195 47 L C -0.106 176.748 176.870 -0.027 0.000 1.072 47 L CA 0.014 54.766 54.840 -0.148 0.000 0.833 47 L CB 0.229 42.148 42.059 -0.234 0.000 1.081 47 L HN 0.427 nan 8.230 nan 0.000 0.485 48 I N -0.209 120.361 120.570 -0.001 0.000 2.545 48 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 48 I C -1.009 175.152 176.117 0.072 0.000 1.040 48 I CA -0.691 60.649 61.300 0.067 0.000 1.068 48 I CB 1.652 39.776 38.000 0.207 0.000 1.251 48 I HN 0.025 nan 8.210 nan 0.000 0.424 49 Y N 2.809 123.114 120.300 0.008 0.000 2.536 49 Y HA 0.573 5.124 4.550 0.001 0.000 0.347 49 Y C 0.176 176.158 175.900 0.136 0.000 1.000 49 Y CA -1.600 56.486 58.100 -0.022 0.000 1.051 49 Y CB 1.291 39.566 38.460 -0.309 0.000 1.259 49 Y HN 0.557 nan 8.280 nan 0.000 0.468 50 K N 2.831 123.522 120.400 0.485 0.000 3.257 50 K HA -0.224 4.095 4.320 -0.001 0.000 0.270 50 K C 0.300 176.924 176.600 0.040 0.000 0.984 50 K CA 0.886 57.285 56.287 0.186 0.000 0.739 50 K CB -1.614 31.002 32.500 0.193 0.000 1.351 50 K HN 0.988 nan 8.250 nan 0.000 0.463 51 V N -3.159 116.779 119.914 0.041 0.000 0.481 51 V HA -0.452 3.667 4.120 -0.001 0.000 0.092 51 V C 1.194 177.385 176.094 0.162 0.000 2.400 51 V CA 2.680 65.048 62.300 0.114 0.000 3.646 51 V CB -1.432 30.500 31.823 0.182 0.000 0.927 51 V HN 0.850 nan 8.190 nan 0.000 0.973 52 S N -1.422 114.302 115.700 0.040 0.000 2.817 52 S HA 0.264 4.733 4.470 -0.001 0.000 0.262 52 S C 0.051 174.578 174.600 -0.121 0.000 1.051 52 S CA 0.009 58.212 58.200 0.006 0.000 1.185 52 S CB 0.098 63.313 63.200 0.024 0.000 1.152 52 S HN 0.711 nan 8.310 nan 0.000 0.653 53 N N 2.496 120.991 118.700 -0.341 0.000 2.472 53 N HA 0.255 4.994 4.740 -0.001 0.000 0.277 53 N C -0.663 174.555 175.510 -0.487 0.000 1.081 53 N CA -0.243 52.461 53.050 -0.577 0.000 0.973 53 N CB 0.923 38.674 38.487 -1.228 0.000 1.105 53 N HN 0.265 nan 8.380 nan 0.000 0.470 54 R N 1.480 121.868 120.500 -0.186 0.000 2.265 54 R HA 0.189 4.528 4.340 -0.001 0.000 0.314 54 R C -0.003 176.398 176.300 0.169 0.000 1.053 54 R CA -0.488 55.614 56.100 0.003 0.000 0.931 54 R CB 0.543 30.863 30.300 0.034 0.000 1.024 54 R HN 0.434 nan 8.270 nan 0.000 0.457 55 F N 1.676 121.685 119.950 0.098 0.000 2.440 55 F HA 0.022 4.547 4.527 -0.003 0.000 0.323 55 F C 0.644 176.487 175.800 0.071 0.000 1.192 55 F CA -0.384 57.714 58.000 0.163 0.000 1.252 55 F CB 0.759 39.807 39.000 0.080 0.000 1.214 55 F HN 0.500 nan 8.300 nan 0.000 0.578 56 S N 1.755 117.025 115.700 -0.716 0.000 2.537 56 S HA 0.419 4.888 4.470 -0.001 0.000 0.286 56 S C 0.830 175.265 174.600 -0.274 0.000 1.299 56 S CA -0.053 57.858 58.200 -0.481 0.000 1.067 56 S CB 0.407 63.242 63.200 -0.609 0.000 0.864 56 S HN 1.822 nan 8.310 nan 0.000 0.494 57 G N 1.416 110.145 108.800 -0.119 0.000 2.195 57 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.246 57 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.246 57 G C 0.017 174.921 174.900 0.008 0.000 0.984 57 G CA -0.090 44.984 45.100 -0.043 0.000 0.633 57 G HN 1.202 nan 8.290 nan 0.000 0.525 58 V N 3.738 123.665 119.914 0.021 0.000 2.461 58 V HA 0.443 4.562 4.120 -0.001 0.000 0.275 58 V C -0.926 175.232 176.094 0.107 0.000 1.047 58 V CA -1.279 61.047 62.300 0.044 0.000 0.955 58 V CB 1.205 33.046 31.823 0.030 0.000 0.988 58 V HN 0.254 nan 8.190 nan 0.000 0.471 59 P HA 0.089 nan 4.420 nan 0.000 0.269 59 P C 0.110 177.533 177.300 0.205 0.000 1.217 59 P CA -0.149 63.073 63.100 0.203 0.000 0.783 59 P CB 0.776 32.630 31.700 0.257 0.000 0.898 60 D N 0.976 121.435 120.400 0.098 0.000 2.363 60 D HA -0.041 4.599 4.640 -0.001 0.000 0.226 60 D C 1.483 177.787 176.300 0.007 0.000 1.020 60 D CA 0.558 54.590 54.000 0.055 0.000 0.892 60 D CB 0.074 40.886 40.800 0.019 0.000 0.900 60 D HN 0.422 nan 8.370 nan 0.000 0.531 61 R N -0.016 120.459 120.500 -0.042 0.000 2.235 61 R HA 0.028 4.367 4.340 -0.001 0.000 0.213 61 R C 0.233 176.318 176.300 -0.358 0.000 1.059 61 R CA 0.336 56.299 56.100 -0.228 0.000 0.997 61 R CB 0.021 30.111 30.300 -0.350 0.000 0.884 61 R HN 0.050 nan 8.270 nan 0.000 0.462 62 F N 1.135 121.058 119.950 -0.045 0.000 2.391 62 F HA 0.183 4.710 4.527 0.000 0.000 0.359 62 F C 0.505 176.259 175.800 -0.076 0.000 1.122 62 F CA -0.509 57.449 58.000 -0.070 0.000 1.120 62 F CB 1.398 40.375 39.000 -0.037 0.000 1.142 62 F HN -0.149 nan 8.300 nan 0.000 0.483 63 S N 2.090 117.811 115.700 0.035 0.000 2.549 63 S HA 0.941 5.411 4.470 -0.001 0.000 0.280 63 S C -0.597 173.983 174.600 -0.033 0.000 1.109 63 S CA -0.733 57.468 58.200 0.002 0.000 0.905 63 S CB 1.881 65.066 63.200 -0.025 0.000 1.081 63 S HN 0.843 nan 8.310 nan 0.000 0.477 64 G N 0.695 109.506 108.800 0.018 0.000 2.519 64 G HA2 0.753 4.712 3.960 -0.001 0.000 0.307 64 G HA3 0.753 4.712 3.960 -0.001 0.000 0.307 64 G C -0.659 174.322 174.900 0.135 0.000 1.266 64 G CA -0.484 44.665 45.100 0.081 0.000 0.970 64 G HN 1.519 nan 8.290 nan 0.000 0.481 65 S N -0.924 114.898 115.700 0.204 0.000 2.776 65 S HA 0.979 5.448 4.470 -0.001 0.000 0.292 65 S C 0.108 174.864 174.600 0.261 0.000 1.187 65 S CA 0.009 58.313 58.200 0.173 0.000 0.834 65 S CB 1.612 64.861 63.200 0.080 0.000 1.199 65 S HN 2.605 nan 8.310 nan 0.000 0.514 66 G N -0.277 108.585 108.800 0.103 0.000 2.353 66 G HA2 0.467 4.426 3.960 -0.001 0.000 0.615 66 G HA3 0.467 4.426 3.960 -0.001 0.000 0.615 66 G C -0.582 174.194 174.900 -0.207 0.000 1.280 66 G CA 0.265 45.281 45.100 -0.140 0.000 1.000 66 G HN 2.556 nan 8.290 nan 0.000 0.516 67 S N -1.741 113.546 115.700 -0.688 0.000 2.714 67 S HA 0.713 5.182 4.470 -0.001 0.000 0.297 67 S C 1.150 175.517 174.600 -0.388 0.000 0.993 67 S CA 0.739 58.767 58.200 -0.287 0.000 0.844 67 S CB 1.035 64.174 63.200 -0.101 0.000 1.043 67 S HN 3.259 nan 8.310 nan 0.000 0.457 68 G N 2.467 111.250 108.800 -0.028 0.000 3.274 68 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.313 68 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.313 68 G C 0.951 175.908 174.900 0.094 0.000 1.295 68 G CA 1.588 46.703 45.100 0.026 0.000 1.004 68 G HN 2.425 nan 8.290 nan 0.000 0.614 69 T N -2.190 112.323 114.554 -0.069 0.000 3.043 69 T HA 0.412 4.761 4.350 -0.001 0.000 0.272 69 T C 0.055 174.732 174.700 -0.038 0.000 0.990 69 T CA 1.182 63.321 62.100 0.065 0.000 0.897 69 T CB 0.687 69.585 68.868 0.049 0.000 1.111 69 T HN 0.728 nan 8.240 nan 0.000 0.529 70 D N 0.123 120.261 120.400 -0.435 0.000 2.502 70 D HA 0.508 5.147 4.640 -0.001 0.000 0.249 70 D C -1.523 174.353 176.300 -0.707 0.000 1.092 70 D CA -0.408 53.398 54.000 -0.323 0.000 0.839 70 D CB 1.534 42.225 40.800 -0.183 0.000 1.264 70 D HN 0.154 nan 8.370 nan 0.000 0.511 71 F N 0.522 120.546 119.950 0.124 0.000 2.613 71 F HA 0.465 4.992 4.527 0.000 0.000 0.314 71 F C 0.218 176.199 175.800 0.302 0.000 1.075 71 F CA -0.579 57.542 58.000 0.202 0.000 0.945 71 F CB 2.623 41.743 39.000 0.200 0.000 1.310 71 F HN 0.010 nan 8.300 nan 0.000 0.467 72 T N 2.512 117.357 114.554 0.484 0.000 2.971 72 T HA 0.501 4.850 4.350 -0.001 0.000 0.304 72 T C -1.761 172.988 174.700 0.081 0.000 1.038 72 T CA -0.434 61.830 62.100 0.273 0.000 1.007 72 T CB 1.774 70.709 68.868 0.111 0.000 1.055 72 T HN 0.463 nan 8.240 nan 0.000 0.451 73 L N 3.353 124.387 121.223 -0.314 0.000 2.307 73 L HA 0.655 4.994 4.340 -0.001 0.000 0.284 73 L C -0.632 176.007 176.870 -0.385 0.000 1.023 73 L CA -0.132 54.305 54.840 -0.672 0.000 0.810 73 L CB 0.754 41.863 42.059 -1.583 0.000 1.231 73 L HN 0.426 nan 8.230 nan 0.000 0.423 74 K N 6.283 126.522 120.400 -0.269 0.000 2.345 74 K HA 0.554 4.874 4.320 -0.001 0.000 0.255 74 K C -1.338 175.109 176.600 -0.254 0.000 0.934 74 K CA -0.587 55.571 56.287 -0.216 0.000 0.801 74 K CB 2.121 34.536 32.500 -0.141 0.000 1.137 74 K HN 0.567 nan 8.250 nan 0.000 0.424 75 I N 1.629 122.016 120.570 -0.306 0.000 2.382 75 I HA 0.147 4.316 4.170 -0.001 0.000 0.286 75 I C -0.060 175.851 176.117 -0.344 0.000 1.002 75 I CA -0.504 60.522 61.300 -0.458 0.000 1.135 75 I CB 1.957 39.673 38.000 -0.473 0.000 1.288 75 I HN 0.378 nan 8.210 nan 0.000 0.448 76 S N 5.794 121.285 115.700 -0.348 0.000 2.499 76 S HA 0.432 4.902 4.470 -0.001 0.000 0.279 76 S C -0.162 174.310 174.600 -0.213 0.000 1.219 76 S CA -0.450 57.614 58.200 -0.227 0.000 1.062 76 S CB 0.469 63.564 63.200 -0.175 0.000 0.978 76 S HN 0.602 nan 8.310 nan 0.000 0.489 77 R N 1.198 121.609 120.500 -0.148 0.000 2.730 77 R HA -0.120 4.220 4.340 -0.001 0.000 0.290 77 R C -0.580 175.643 176.300 -0.128 0.000 0.964 77 R CA -0.146 55.885 56.100 -0.116 0.000 0.782 77 R CB -1.976 28.266 30.300 -0.096 0.000 2.060 77 R HN 0.394 nan 8.270 nan 0.000 0.503 78 V N 2.413 122.259 119.914 -0.113 0.000 2.694 78 V HA -0.072 4.047 4.120 -0.001 0.000 0.306 78 V C 1.464 177.529 176.094 -0.049 0.000 1.054 78 V CA 0.837 63.084 62.300 -0.088 0.000 1.161 78 V CB 0.971 32.760 31.823 -0.056 0.000 0.916 78 V HN 0.574 nan 8.190 nan 0.000 0.490 79 E N 3.204 123.393 120.200 -0.018 0.000 2.887 79 E HA 0.468 4.818 4.350 -0.001 0.000 0.206 79 E C 1.158 177.772 176.600 0.023 0.000 0.983 79 E CA 0.433 56.833 56.400 0.001 0.000 1.141 79 E CB 0.816 30.519 29.700 0.005 0.000 1.061 79 E HN 0.935 nan 8.360 nan 0.000 0.468 80 A N 1.841 124.679 122.820 0.031 0.000 2.617 80 A HA -0.403 3.916 4.320 -0.001 0.000 0.236 80 A C 1.624 179.241 177.584 0.055 0.000 0.551 80 A CA 2.248 54.303 52.037 0.031 0.000 1.144 80 A CB -1.560 17.443 19.000 0.005 0.000 1.384 80 A HN 0.514 nan 8.150 nan 0.000 0.694 81 E N -0.150 120.090 120.200 0.067 0.000 2.511 81 E HA 0.038 4.387 4.350 -0.001 0.000 0.196 81 E C 0.302 176.982 176.600 0.133 0.000 1.066 81 E CA 0.636 57.085 56.400 0.081 0.000 0.871 81 E CB -0.237 29.510 29.700 0.078 0.000 0.863 81 E HN 0.666 nan 8.360 nan 0.000 0.520 82 D N 0.899 121.404 120.400 0.174 0.000 2.339 82 D HA 0.094 4.734 4.640 -0.001 0.000 0.217 82 D C 0.448 176.912 176.300 0.274 0.000 1.050 82 D CA 0.094 54.276 54.000 0.303 0.000 0.856 82 D CB 0.212 41.196 40.800 0.305 0.000 0.922 82 D HN 0.198 nan 8.370 nan 0.000 0.518 83 L N 0.519 121.837 121.223 0.159 0.000 2.490 83 L HA 0.340 4.680 4.340 -0.001 0.000 0.274 83 L C 1.278 178.194 176.870 0.076 0.000 1.201 83 L CA 0.526 55.445 54.840 0.132 0.000 0.869 83 L CB 0.604 42.713 42.059 0.082 0.000 1.123 83 L HN 0.133 nan 8.230 nan 0.000 0.484 84 G N 2.110 110.956 108.800 0.078 0.000 2.350 84 G HA2 0.178 4.138 3.960 -0.001 0.000 0.282 84 G HA3 0.178 4.138 3.960 -0.001 0.000 0.282 84 G C -1.857 173.048 174.900 0.008 0.000 1.314 84 G CA -0.819 44.275 45.100 -0.010 0.000 0.915 84 G HN 0.358 nan 8.290 nan 0.000 0.499 85 V N 0.777 120.672 119.914 -0.031 0.000 2.409 85 V HA 0.586 4.705 4.120 -0.001 0.000 0.291 85 V C -1.048 175.102 176.094 0.092 0.000 1.020 85 V CA -0.662 61.708 62.300 0.117 0.000 0.848 85 V CB 1.078 33.009 31.823 0.180 0.000 0.990 85 V HN 0.590 nan 8.190 nan 0.000 0.430 86 Y N 5.636 126.107 120.300 0.285 0.000 2.320 86 Y HA 0.707 5.256 4.550 -0.001 0.000 0.334 86 Y C -0.054 176.131 175.900 0.476 0.000 1.055 86 Y CA -0.728 57.539 58.100 0.278 0.000 1.143 86 Y CB 1.331 39.909 38.460 0.196 0.000 1.193 86 Y HN 0.666 nan 8.280 nan 0.000 0.477 87 F N 0.847 121.120 119.950 0.538 0.000 2.578 87 F HA 0.747 5.273 4.527 -0.001 0.000 0.311 87 F C -0.598 175.487 175.800 0.475 0.000 1.094 87 F CA -2.044 56.243 58.000 0.478 0.000 0.923 87 F CB 0.030 39.224 39.000 0.324 0.000 1.230 87 F HN 0.523 nan 8.300 nan 0.000 0.450 88 c N 0.747 119.514 118.600 0.279 0.000 2.422 88 c HA 0.874 5.444 4.570 -0.001 0.000 0.364 88 c C 0.261 174.357 174.090 0.011 0.000 1.251 88 c CA -0.465 55.639 56.329 -0.375 0.000 2.441 88 c CB 0.799 42.738 42.510 -0.952 0.000 2.393 88 c HN 1.111 nan 8.230 nan 0.000 0.606 89 S N 0.935 116.532 115.700 -0.171 0.000 2.546 89 S HA 0.486 4.956 4.470 -0.001 0.000 0.272 89 S C -1.363 173.008 174.600 -0.382 0.000 1.140 89 S CA -0.254 57.805 58.200 -0.235 0.000 0.920 89 S CB 1.525 64.705 63.200 -0.033 0.000 1.083 89 S HN 1.078 nan 8.310 nan 0.000 0.476 90 Q N 3.540 123.104 119.800 -0.394 0.000 2.312 90 Q HA 0.579 4.918 4.340 -0.001 0.000 0.263 90 Q C -1.078 174.756 176.000 -0.278 0.000 0.995 90 Q CA -0.649 54.954 55.803 -0.333 0.000 0.853 90 Q CB 1.697 30.311 28.738 -0.206 0.000 1.300 90 Q HN 0.674 nan 8.270 nan 0.000 0.448 91 V N 3.042 122.814 119.914 -0.238 0.000 3.111 91 V HA 0.092 4.212 4.120 -0.001 0.000 0.343 91 V C 1.164 177.145 176.094 -0.188 0.000 1.417 91 V CA 0.112 62.303 62.300 -0.183 0.000 1.142 91 V CB 0.733 32.472 31.823 -0.140 0.000 1.114 91 V HN 0.748 nan 8.190 nan 0.000 0.520 92 T N -0.156 114.340 114.554 -0.096 0.000 2.896 92 T HA 0.070 4.420 4.350 -0.001 0.000 0.263 92 T C 0.662 175.157 174.700 -0.342 0.000 1.050 92 T CA 1.199 63.243 62.100 -0.093 0.000 1.140 92 T CB -0.061 68.702 68.868 -0.176 0.000 0.877 92 T HN 0.547 nan 8.240 nan 0.000 0.457 93 H N -0.120 118.953 119.070 0.004 0.000 2.621 93 H HA 0.402 4.958 4.556 -0.000 0.000 0.360 93 H C 1.439 176.745 175.328 -0.038 0.000 1.163 93 H CA -0.605 55.432 56.048 -0.017 0.000 1.194 93 H CB 1.584 31.330 29.762 -0.026 0.000 1.649 93 H HN -0.069 nan 8.280 nan 0.000 0.532 94 V N -0.046 119.928 119.914 0.100 0.000 2.461 94 V HA -0.290 3.829 4.120 -0.001 0.000 0.210 94 V C -1.501 174.599 176.094 0.009 0.000 0.934 94 V CA 1.441 63.764 62.300 0.039 0.000 1.107 94 V CB -2.787 29.057 31.823 0.035 0.000 0.916 94 V HN 0.729 nan 8.190 nan 0.000 0.512 95 P HA 0.458 nan 4.420 nan 0.000 0.296 95 P C -2.775 174.505 177.300 -0.034 0.000 1.306 95 P CA -1.940 61.155 63.100 -0.008 0.000 0.818 95 P CB 1.020 32.721 31.700 0.002 0.000 0.969 96 P HA 0.108 nan 4.420 nan 0.000 0.269 96 P C -0.253 176.922 177.300 -0.209 0.000 1.215 96 P CA 0.428 63.433 63.100 -0.158 0.000 0.780 96 P CB 0.331 31.928 31.700 -0.171 0.000 0.898 97 T N -1.562 112.773 114.554 -0.365 0.000 2.900 97 T HA 0.714 5.063 4.350 -0.001 0.000 0.303 97 T C -0.922 173.458 174.700 -0.534 0.000 1.142 97 T CA -0.635 61.283 62.100 -0.303 0.000 1.007 97 T CB 0.765 69.576 68.868 -0.095 0.000 1.156 97 T HN 0.091 nan 8.240 nan 0.000 0.490 98 F N 0.306 120.250 119.950 -0.010 0.000 2.538 98 F HA 0.751 5.276 4.527 -0.002 0.000 0.325 98 F C 1.163 176.979 175.800 0.026 0.000 1.066 98 F CA -0.725 57.290 58.000 0.025 0.000 0.946 98 F CB 1.571 40.533 39.000 -0.064 0.000 1.199 98 F HN 1.027 nan 8.300 nan 0.000 0.473 99 G N 0.016 108.978 108.800 0.270 0.000 2.616 99 G HA2 0.391 4.350 3.960 -0.001 0.000 0.268 99 G HA3 0.391 4.350 3.960 -0.001 0.000 0.268 99 G C 0.973 175.986 174.900 0.190 0.000 1.213 99 G CA -0.263 44.959 45.100 0.203 0.000 0.926 99 G HN 0.921 nan 8.290 nan 0.000 0.523 100 G N -1.276 107.616 108.800 0.153 0.000 2.443 100 G HA2 0.430 4.389 3.960 -0.001 0.000 0.219 100 G HA3 0.430 4.389 3.960 -0.001 0.000 0.219 100 G C 0.992 175.970 174.900 0.130 0.000 1.131 100 G CA 1.055 46.220 45.100 0.108 0.000 0.775 100 G HN 2.041 nan 8.290 nan 0.000 0.547 101 G N -2.168 106.779 108.800 0.244 0.000 2.784 101 G HA2 0.198 4.157 3.960 -0.001 0.000 0.686 101 G HA3 0.198 4.157 3.960 -0.001 0.000 0.686 101 G C -0.643 174.428 174.900 0.285 0.000 1.156 101 G CA -0.339 44.952 45.100 0.318 0.000 0.757 101 G HN 0.550 nan 8.290 nan 0.000 0.642 102 T N 2.450 117.216 114.554 0.353 0.000 2.815 102 T HA 0.492 4.841 4.350 -0.001 0.000 0.289 102 T C 0.257 175.149 174.700 0.320 0.000 1.000 102 T CA -0.555 61.724 62.100 0.298 0.000 0.958 102 T CB 1.453 70.495 68.868 0.290 0.000 0.944 102 T HN 0.652 nan 8.240 nan 0.000 0.442 103 K N 3.889 124.431 120.400 0.235 0.000 2.285 103 K HA 0.386 4.705 4.320 -0.001 0.000 0.286 103 K C -0.521 176.214 176.600 0.226 0.000 1.072 103 K CA -0.679 55.741 56.287 0.222 0.000 0.913 103 K CB 0.543 33.141 32.500 0.163 0.000 1.067 103 K HN 0.416 nan 8.250 nan 0.000 0.479 104 L N 4.238 125.628 121.223 0.279 0.000 2.331 104 L HA 0.202 4.541 4.340 -0.001 0.000 0.278 104 L C -0.359 176.626 176.870 0.192 0.000 1.106 104 L CA 0.379 55.362 54.840 0.237 0.000 0.824 104 L CB 0.894 43.147 42.059 0.324 0.000 1.142 104 L HN 0.690 nan 8.230 nan 0.000 0.443 105 E N 5.436 125.737 120.200 0.167 0.000 2.222 105 E HA 0.376 4.725 4.350 -0.001 0.000 0.267 105 E C -1.292 175.398 176.600 0.151 0.000 0.884 105 E CA -0.893 55.618 56.400 0.184 0.000 0.764 105 E CB 1.310 31.144 29.700 0.224 0.000 1.169 105 E HN 0.457 nan 8.360 nan 0.000 0.413 106 I N 3.733 124.377 120.570 0.123 0.000 2.395 106 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 106 I C 0.563 176.702 176.117 0.036 0.000 1.023 106 I CA -0.296 61.033 61.300 0.049 0.000 1.350 106 I CB 0.910 38.900 38.000 -0.017 0.000 1.409 106 I HN 0.593 nan 8.210 nan 0.000 0.507 107 K N 6.140 126.540 120.400 0.001 0.000 2.118 107 K HA 0.567 4.887 4.320 -0.001 0.000 0.264 107 K C -0.233 176.199 176.600 -0.280 0.000 1.000 107 K CA -0.470 55.792 56.287 -0.042 0.000 0.929 107 K CB 1.419 33.940 32.500 0.035 0.000 1.021 107 K HN 0.660 nan 8.250 nan 0.000 0.463 108 R N -1.319 118.865 120.500 -0.526 0.000 2.752 108 R HA 0.201 4.541 4.340 -0.001 0.000 0.277 108 R C -1.186 174.924 176.300 -0.317 0.000 1.024 108 R CA -0.930 54.901 56.100 -0.449 0.000 0.866 108 R CB -0.260 29.719 30.300 -0.535 0.000 1.278 108 R HN 0.532 nan 8.270 nan 0.000 0.473 109 T N -0.569 113.899 114.554 -0.144 0.000 2.900 109 T HA 0.330 4.679 4.350 -0.001 0.000 0.307 109 T C 0.609 175.375 174.700 0.110 0.000 1.065 109 T CA -0.788 61.312 62.100 0.000 0.000 1.105 109 T CB 0.704 69.578 68.868 0.009 0.000 0.979 109 T HN 0.374 nan 8.240 nan 0.000 0.544 110 V N 1.646 121.679 119.914 0.198 0.000 2.763 110 V HA 0.443 4.563 4.120 -0.001 0.000 0.306 110 V C 0.654 176.893 176.094 0.243 0.000 1.059 110 V CA -0.000 62.478 62.300 0.296 0.000 1.138 110 V CB 0.131 32.087 31.823 0.222 0.000 0.940 110 V HN 1.238 nan 8.190 nan 0.000 0.489 111 A N 4.388 127.397 122.820 0.315 0.000 2.402 111 A HA 0.810 5.130 4.320 -0.001 0.000 0.291 111 A C -0.097 177.605 177.584 0.196 0.000 1.051 111 A CA -0.204 51.964 52.037 0.218 0.000 0.716 111 A CB 1.248 20.359 19.000 0.184 0.000 1.223 111 A HN 1.327 nan 8.150 nan 0.000 0.425 112 A N 4.348 127.246 122.820 0.130 0.000 2.440 112 A HA 0.675 4.994 4.320 -0.001 0.000 0.251 112 A C -2.124 175.453 177.584 -0.012 0.000 1.089 112 A CA -1.084 50.981 52.037 0.046 0.000 0.779 112 A CB -0.356 18.676 19.000 0.054 0.000 1.022 112 A HN 0.601 nan 8.150 nan 0.000 0.492 113 P HA 0.221 nan 4.420 nan 0.000 0.274 113 P C -0.608 176.664 177.300 -0.048 0.000 1.231 113 P CA -0.251 62.831 63.100 -0.031 0.000 0.790 113 P CB 0.977 32.535 31.700 -0.238 0.000 0.951 114 S N 0.831 116.538 115.700 0.011 0.000 2.420 114 S HA 0.303 4.773 4.470 -0.001 0.000 0.313 114 S C 0.119 174.543 174.600 -0.295 0.000 1.079 114 S CA -0.615 57.507 58.200 -0.131 0.000 1.104 114 S CB 0.286 63.512 63.200 0.044 0.000 0.969 114 S HN 0.176 nan 8.310 nan 0.000 0.471 115 V N 4.925 124.563 119.914 -0.460 0.000 2.465 115 V HA 0.512 4.632 4.120 -0.001 0.000 0.279 115 V C -0.648 175.045 176.094 -0.669 0.000 1.045 115 V CA -0.352 61.711 62.300 -0.394 0.000 0.938 115 V CB 0.109 31.782 31.823 -0.251 0.000 0.986 115 V HN 0.716 nan 8.190 nan 0.000 0.467 116 F N 4.439 124.392 119.950 0.006 0.000 2.565 116 F HA 0.658 5.185 4.527 -0.001 0.000 0.313 116 F C -0.219 175.544 175.800 -0.061 0.000 1.091 116 F CA -0.635 57.321 58.000 -0.074 0.000 0.915 116 F CB 1.956 40.912 39.000 -0.074 0.000 1.208 116 F HN 0.304 nan 8.300 nan 0.000 0.453 117 I N 3.069 123.633 120.570 -0.010 0.000 2.465 117 I HA 0.546 4.716 4.170 -0.001 0.000 0.291 117 I C -1.679 174.375 176.117 -0.105 0.000 1.014 117 I CA -0.573 60.801 61.300 0.123 0.000 1.093 117 I CB 1.010 39.167 38.000 0.262 0.000 1.267 117 I HN 0.417 nan 8.210 nan 0.000 0.431 118 F N 8.192 128.254 119.950 0.186 0.000 2.467 118 F HA 0.597 5.123 4.527 -0.001 0.000 0.336 118 F C -2.283 173.453 175.800 -0.108 0.000 1.123 118 F CA -2.319 55.687 58.000 0.011 0.000 0.964 118 F CB 1.304 40.317 39.000 0.022 0.000 1.136 118 F HN 0.255 nan 8.300 nan 0.000 0.447 119 P HA 0.325 nan 4.420 nan 0.000 0.282 119 P C -2.678 174.479 177.300 -0.238 0.000 1.259 119 P CA -2.016 60.771 63.100 -0.522 0.000 0.826 119 P CB 0.240 31.220 31.700 -1.200 0.000 1.064 120 P HA -0.039 nan 4.420 nan 0.000 0.266 120 P C 0.075 177.278 177.300 -0.161 0.000 1.186 120 P CA 0.497 63.431 63.100 -0.277 0.000 0.767 120 P CB -0.077 31.315 31.700 -0.514 0.000 0.820 121 S N 0.976 116.606 115.700 -0.117 0.000 2.593 121 S HA 0.105 4.575 4.470 -0.001 0.000 0.269 121 S C 0.873 175.440 174.600 -0.055 0.000 1.334 121 S CA -0.491 57.667 58.200 -0.070 0.000 1.015 121 S CB 0.587 63.751 63.200 -0.060 0.000 0.912 121 S HN 0.371 nan 8.310 nan 0.000 0.541 122 D N 1.294 121.678 120.400 -0.026 0.000 2.097 122 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 122 D C 2.206 178.498 176.300 -0.014 0.000 0.984 122 D CA 1.467 55.463 54.000 -0.007 0.000 0.826 122 D CB -0.314 40.488 40.800 0.004 0.000 0.973 122 D HN 0.831 nan 8.370 nan 0.000 0.460 123 E N 1.037 121.225 120.200 -0.020 0.000 2.070 123 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 123 E C 1.940 178.522 176.600 -0.030 0.000 1.004 123 E CA 1.028 57.415 56.400 -0.021 0.000 0.805 123 E CB -0.677 29.009 29.700 -0.024 0.000 0.744 123 E HN 0.380 nan 8.360 nan 0.000 0.451 124 Q N 0.485 120.258 119.800 -0.046 0.000 2.224 124 Q HA -0.035 4.305 4.340 -0.001 0.000 0.203 124 Q C 2.471 178.435 176.000 -0.060 0.000 0.970 124 Q CA 0.499 56.266 55.803 -0.060 0.000 0.865 124 Q CB 0.071 28.758 28.738 -0.085 0.000 0.922 124 Q HN 0.369 nan 8.270 nan 0.000 0.445 125 L N 0.960 122.152 121.223 -0.052 0.000 2.072 125 L HA -0.179 4.161 4.340 -0.001 0.000 0.205 125 L C 2.454 179.325 176.870 0.001 0.000 1.079 125 L CA 1.454 56.278 54.840 -0.028 0.000 0.752 125 L CB -0.347 41.718 42.059 0.011 0.000 0.906 125 L HN 0.204 nan 8.230 nan 0.000 0.436 126 K N -0.360 120.042 120.400 0.002 0.000 2.515 126 K HA -0.087 4.233 4.320 -0.001 0.000 0.196 126 K C 1.788 178.387 176.600 -0.000 0.000 1.038 126 K CA 1.351 57.642 56.287 0.007 0.000 0.967 126 K CB -0.194 32.310 32.500 0.006 0.000 0.780 126 K HN 0.276 nan 8.250 nan 0.000 0.483 127 S N -0.487 115.207 115.700 -0.011 0.000 2.528 127 S HA 0.193 4.663 4.470 -0.001 0.000 0.219 127 S C 1.439 176.031 174.600 -0.012 0.000 0.985 127 S CA 0.378 58.570 58.200 -0.014 0.000 0.914 127 S CB 0.057 63.243 63.200 -0.024 0.000 0.776 127 S HN 0.634 nan 8.310 nan 0.000 0.526 128 G N -0.668 108.127 108.800 -0.008 0.000 2.231 128 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.206 128 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.206 128 G C 0.157 175.051 174.900 -0.010 0.000 0.996 128 G CA 0.061 45.160 45.100 -0.002 0.000 0.645 128 G HN 0.677 nan 8.290 nan 0.000 0.498 129 T N 0.310 114.842 114.554 -0.035 0.000 2.906 129 T HA 0.763 5.112 4.350 -0.001 0.000 0.295 129 T C -0.518 174.105 174.700 -0.128 0.000 1.061 129 T CA 0.503 62.566 62.100 -0.062 0.000 1.000 129 T CB 1.817 70.649 68.868 -0.061 0.000 1.103 129 T HN 1.416 nan 8.240 nan 0.000 0.486 130 A N 1.691 124.393 122.820 -0.197 0.000 2.331 130 A HA 0.765 5.085 4.320 -0.001 0.000 0.320 130 A C -0.367 177.015 177.584 -0.335 0.000 1.138 130 A CA -0.566 51.232 52.037 -0.399 0.000 0.790 130 A CB 1.114 19.624 19.000 -0.817 0.000 1.206 130 A HN 0.623 nan 8.150 nan 0.000 0.470 131 S N 1.176 116.691 115.700 -0.309 0.000 2.640 131 S HA 0.493 4.963 4.470 -0.001 0.000 0.320 131 S C -0.545 173.925 174.600 -0.216 0.000 1.097 131 S CA -0.410 57.651 58.200 -0.231 0.000 1.092 131 S CB 1.140 64.249 63.200 -0.153 0.000 0.988 131 S HN 0.628 nan 8.310 nan 0.000 0.470 132 V N 4.245 124.017 119.914 -0.236 0.000 2.370 132 V HA 0.496 4.615 4.120 -0.001 0.000 0.279 132 V C -0.124 175.999 176.094 0.049 0.000 1.029 132 V CA -0.706 61.539 62.300 -0.091 0.000 0.870 132 V CB 1.224 32.972 31.823 -0.125 0.000 0.984 132 V HN 0.600 nan 8.190 nan 0.000 0.451 133 V N 4.016 124.112 119.914 0.303 0.000 2.459 133 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 133 V C -0.027 176.476 176.094 0.681 0.000 1.029 133 V CA -0.474 62.087 62.300 0.435 0.000 0.874 133 V CB 1.675 33.625 31.823 0.212 0.000 0.985 133 V HN 1.029 nan 8.190 nan 0.000 0.438 134 c N 7.122 126.120 118.600 0.664 0.000 2.322 134 c HA 0.817 5.387 4.570 -0.001 0.000 0.324 134 c C -0.554 173.726 174.090 0.316 0.000 1.284 134 c CA -0.563 55.987 56.329 0.370 0.000 1.606 134 c CB 0.375 42.813 42.510 -0.120 0.000 2.251 134 c HN 0.880 nan 8.230 nan 0.000 0.502 135 L N 6.716 128.154 121.223 0.357 0.000 2.313 135 L HA 0.753 5.093 4.340 -0.001 0.000 0.283 135 L C -1.263 175.785 176.870 0.297 0.000 1.013 135 L CA -0.179 54.878 54.840 0.361 0.000 0.816 135 L CB 1.411 43.772 42.059 0.503 0.000 1.236 135 L HN 0.604 nan 8.230 nan 0.000 0.419 136 L N 5.322 126.693 121.223 0.246 0.000 2.283 136 L HA 0.506 4.845 4.340 -0.001 0.000 0.281 136 L C -0.294 176.820 176.870 0.406 0.000 1.033 136 L CA -0.025 54.935 54.840 0.200 0.000 0.848 136 L CB 0.707 42.769 42.059 0.005 0.000 1.226 136 L HN 0.602 nan 8.230 nan 0.000 0.429 137 N N 2.224 121.148 118.700 0.374 0.000 2.456 137 N HA 0.289 5.029 4.740 -0.001 0.000 0.288 137 N C -0.420 175.273 175.510 0.304 0.000 1.059 137 N CA -0.384 52.876 53.050 0.349 0.000 0.946 137 N CB 0.628 39.345 38.487 0.383 0.000 1.150 137 N HN 0.487 nan 8.380 nan 0.000 0.479 138 N N 1.027 119.833 118.700 0.176 0.000 2.629 138 N HA -0.243 4.497 4.740 -0.001 0.000 0.278 138 N C -1.273 174.318 175.510 0.135 0.000 1.102 138 N CA 0.572 53.667 53.050 0.076 0.000 0.759 138 N CB -1.349 37.186 38.487 0.081 0.000 0.911 138 N HN 0.403 nan 8.380 nan 0.000 0.553 139 F N -1.122 118.867 119.950 0.065 0.000 2.618 139 F HA 0.874 5.401 4.527 -0.000 0.000 0.332 139 F C -0.466 175.476 175.800 0.238 0.000 1.061 139 F CA -1.504 56.505 58.000 0.015 0.000 0.974 139 F CB 1.291 40.118 39.000 -0.288 0.000 1.310 139 F HN 0.056 nan 8.300 nan 0.000 0.491 140 Y N 1.421 121.944 120.300 0.371 0.000 2.465 140 Y HA 0.459 5.008 4.550 -0.001 0.000 0.323 140 Y C -3.062 173.143 175.900 0.508 0.000 1.191 140 Y CA -2.169 56.175 58.100 0.407 0.000 1.082 140 Y CB 2.169 40.744 38.460 0.192 0.000 1.334 140 Y HN 0.547 nan 8.280 nan 0.000 0.449 141 P HA 0.191 nan 4.420 nan 0.000 0.275 141 P C 0.109 177.438 177.300 0.049 0.000 1.266 141 P CA -0.076 62.640 63.100 -0.639 0.000 0.793 141 P CB 1.182 32.596 31.700 -0.477 0.000 1.074 142 R N 0.149 120.527 120.500 -0.203 0.000 2.127 142 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 142 R C 0.187 176.558 176.300 0.119 0.000 1.134 142 R CA 1.338 57.293 56.100 -0.242 0.000 0.975 142 R CB -0.585 29.197 30.300 -0.863 0.000 0.865 142 R HN 0.472 nan 8.270 nan 0.000 0.447 143 E N 0.310 120.517 120.200 0.012 0.000 2.493 143 E HA 0.223 4.573 4.350 -0.001 0.000 0.255 143 E C -0.954 175.680 176.600 0.056 0.000 0.999 143 E CA 0.790 57.190 56.400 -0.000 0.000 0.934 143 E CB 1.231 30.887 29.700 -0.074 0.000 0.940 143 E HN 0.421 nan 8.360 nan 0.000 0.473 144 A N 3.481 126.312 122.820 0.018 0.000 2.547 144 A HA 0.587 4.906 4.320 -0.001 0.000 0.297 144 A C -1.145 176.394 177.584 -0.076 0.000 1.056 144 A CA -0.887 51.116 52.037 -0.056 0.000 0.688 144 A CB 1.649 20.438 19.000 -0.352 0.000 1.282 144 A HN 0.320 nan 8.150 nan 0.000 0.400 145 K N 2.178 122.524 120.400 -0.089 0.000 2.413 145 K HA 0.594 4.913 4.320 -0.001 0.000 0.257 145 K C -1.703 174.836 176.600 -0.103 0.000 0.946 145 K CA -0.303 55.940 56.287 -0.072 0.000 0.823 145 K CB 1.692 34.158 32.500 -0.056 0.000 1.109 145 K HN 0.496 nan 8.250 nan 0.000 0.427 146 V N 4.815 124.673 119.914 -0.094 0.000 2.347 146 V HA 0.313 4.432 4.120 -0.001 0.000 0.280 146 V C -0.356 175.658 176.094 -0.134 0.000 1.021 146 V CA -0.644 61.559 62.300 -0.163 0.000 0.847 146 V CB 1.413 33.139 31.823 -0.162 0.000 0.990 146 V HN 0.716 nan 8.190 nan 0.000 0.444 147 Q N 3.432 123.124 119.800 -0.181 0.000 2.325 147 Q HA 0.386 4.725 4.340 -0.001 0.000 0.270 147 Q C -1.442 174.495 176.000 -0.106 0.000 1.020 147 Q CA -0.503 55.256 55.803 -0.072 0.000 0.785 147 Q CB 2.108 30.822 28.738 -0.040 0.000 1.259 147 Q HN 0.734 nan 8.270 nan 0.000 0.452 148 W N 2.663 123.973 121.300 0.016 0.000 2.303 148 W HA 0.408 5.067 4.660 -0.001 0.000 0.334 148 W C -0.018 176.500 176.519 -0.003 0.000 1.197 148 W CA -0.249 57.111 57.345 0.026 0.000 1.262 148 W CB 0.983 30.476 29.460 0.055 0.000 1.153 148 W HN 0.225 nan 8.180 nan 0.000 0.596 149 K N 1.979 122.539 120.400 0.267 0.000 2.565 149 K HA 0.486 4.806 4.320 -0.001 0.000 0.251 149 K C -1.673 174.934 176.600 0.012 0.000 0.956 149 K CA -0.905 55.434 56.287 0.086 0.000 0.809 149 K CB 2.158 34.664 32.500 0.011 0.000 1.267 149 K HN 0.134 nan 8.250 nan 0.000 0.438 150 V N 2.191 122.038 119.914 -0.111 0.000 2.448 150 V HA 0.173 4.292 4.120 -0.001 0.000 0.295 150 V C 0.145 176.011 176.094 -0.381 0.000 1.025 150 V CA -0.446 61.650 62.300 -0.340 0.000 0.859 150 V CB 1.378 32.980 31.823 -0.369 0.000 0.988 150 V HN 0.890 nan 8.190 nan 0.000 0.431 151 D N 3.063 123.248 120.400 -0.359 0.000 3.012 151 D HA -0.264 4.376 4.640 -0.001 0.000 0.222 151 D C 0.966 177.177 176.300 -0.148 0.000 1.167 151 D CA 1.570 55.448 54.000 -0.204 0.000 0.854 151 D CB -1.178 39.545 40.800 -0.128 0.000 1.107 151 D HN 1.077 nan 8.370 nan 0.000 0.421 152 N N -2.666 115.945 118.700 -0.149 0.000 2.829 152 N HA -0.274 4.466 4.740 -0.001 0.000 0.250 152 N C -0.489 174.973 175.510 -0.080 0.000 1.090 152 N CA 0.673 53.666 53.050 -0.095 0.000 0.781 152 N CB -0.943 37.501 38.487 -0.072 0.000 1.124 152 N HN 0.397 nan 8.380 nan 0.000 0.559 153 A N 1.208 123.965 122.820 -0.106 0.000 2.258 153 A HA 0.547 4.866 4.320 -0.001 0.000 0.316 153 A C 0.198 177.755 177.584 -0.046 0.000 1.279 153 A CA -0.480 51.509 52.037 -0.081 0.000 0.876 153 A CB 1.000 19.929 19.000 -0.118 0.000 1.170 153 A HN 0.390 nan 8.150 nan 0.000 0.520 154 L N 3.083 124.297 121.223 -0.015 0.000 2.700 154 L HA 0.052 4.391 4.340 -0.001 0.000 0.272 154 L C 0.162 177.051 176.870 0.033 0.000 1.176 154 L CA 0.696 55.547 54.840 0.019 0.000 0.961 154 L CB -0.034 42.034 42.059 0.015 0.000 1.249 154 L HN 0.653 nan 8.230 nan 0.000 0.487 155 Q N 3.793 123.639 119.800 0.075 0.000 2.314 155 Q HA 0.359 4.699 4.340 -0.001 0.000 0.258 155 Q C -0.254 175.795 176.000 0.082 0.000 0.954 155 Q CA 0.032 55.879 55.803 0.073 0.000 0.890 155 Q CB 1.431 30.232 28.738 0.105 0.000 1.210 155 Q HN 0.752 nan 8.270 nan 0.000 0.410 156 S N -0.115 115.615 115.700 0.051 0.000 2.572 156 S HA 0.577 5.047 4.470 -0.001 0.000 0.274 156 S C 0.317 174.936 174.600 0.033 0.000 1.150 156 S CA 0.376 58.606 58.200 0.049 0.000 0.944 156 S CB 1.080 64.303 63.200 0.038 0.000 1.071 156 S HN 0.891 nan 8.310 nan 0.000 0.479 157 G N 3.731 112.552 108.800 0.034 0.000 2.175 157 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 157 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 157 G C 0.122 175.028 174.900 0.010 0.000 0.982 157 G CA 0.394 45.508 45.100 0.022 0.000 0.641 157 G HN 1.405 nan 8.290 nan 0.000 0.527 158 N N -0.150 118.551 118.700 0.001 0.000 2.365 158 N HA 0.386 5.125 4.740 -0.001 0.000 0.257 158 N C -0.006 175.460 175.510 -0.073 0.000 1.287 158 N CA 0.631 53.663 53.050 -0.031 0.000 0.882 158 N CB 0.258 38.723 38.487 -0.037 0.000 1.250 158 N HN 1.044 nan 8.380 nan 0.000 0.507 159 S N -0.901 114.781 115.700 -0.031 0.000 2.564 159 S HA 0.619 5.089 4.470 -0.001 0.000 0.274 159 S C -1.185 173.444 174.600 0.048 0.000 1.124 159 S CA -0.685 57.495 58.200 -0.033 0.000 0.869 159 S CB 2.518 65.710 63.200 -0.012 0.000 1.105 159 S HN 0.139 nan 8.310 nan 0.000 0.472 160 Q N 0.703 120.543 119.800 0.066 0.000 2.359 160 Q HA 0.499 4.838 4.340 -0.001 0.000 0.274 160 Q C -1.341 174.729 176.000 0.118 0.000 1.074 160 Q CA -0.742 55.109 55.803 0.079 0.000 0.810 160 Q CB 2.724 31.488 28.738 0.043 0.000 1.342 160 Q HN 0.880 nan 8.270 nan 0.000 0.427 161 E N 0.070 120.338 120.200 0.113 0.000 2.299 161 E HA 0.751 5.100 4.350 -0.001 0.000 0.265 161 E C -1.164 175.494 176.600 0.096 0.000 0.911 161 E CA -0.918 55.558 56.400 0.126 0.000 0.789 161 E CB 2.329 32.111 29.700 0.136 0.000 1.246 161 E HN 0.310 nan 8.360 nan 0.000 0.427 162 S N 0.928 116.690 115.700 0.103 0.000 2.540 162 S HA 0.473 4.943 4.470 -0.001 0.000 0.275 162 S C -1.695 172.970 174.600 0.110 0.000 1.123 162 S CA -0.720 57.532 58.200 0.087 0.000 0.907 162 S CB 1.903 65.145 63.200 0.070 0.000 1.081 162 S HN 0.516 nan 8.310 nan 0.000 0.476 163 V N 4.537 124.512 119.914 0.101 0.000 2.656 163 V HA 0.769 4.889 4.120 -0.001 0.000 0.307 163 V C 0.213 176.374 176.094 0.112 0.000 1.051 163 V CA -0.157 62.219 62.300 0.126 0.000 0.893 163 V CB 1.874 33.770 31.823 0.123 0.000 0.999 163 V HN 1.161 nan 8.190 nan 0.000 0.426 164 T N 3.211 117.838 114.554 0.122 0.000 2.860 164 T HA 0.379 4.728 4.350 -0.001 0.000 0.299 164 T C 0.140 174.940 174.700 0.166 0.000 1.045 164 T CA -0.447 61.717 62.100 0.107 0.000 1.071 164 T CB 0.748 69.658 68.868 0.069 0.000 0.985 164 T HN 0.738 nan 8.240 nan 0.000 0.537 165 E N 0.770 121.042 120.200 0.120 0.000 2.392 165 E HA 0.060 4.410 4.350 -0.001 0.000 0.259 165 E C 0.292 176.927 176.600 0.059 0.000 1.108 165 E CA -0.243 56.244 56.400 0.145 0.000 0.916 165 E CB 0.656 30.408 29.700 0.086 0.000 0.989 165 E HN 0.702 nan 8.360 nan 0.000 0.432 166 Q N 1.427 121.224 119.800 -0.005 0.000 2.283 166 Q HA -0.122 4.218 4.340 -0.001 0.000 0.301 166 Q C -0.639 175.247 176.000 -0.190 0.000 1.063 166 Q CA 0.371 55.960 55.803 -0.357 0.000 0.952 166 Q CB 0.379 28.944 28.738 -0.288 0.000 1.166 166 Q HN 0.297 nan 8.270 nan 0.000 0.381 167 D N 0.920 121.184 120.400 -0.226 0.000 2.425 167 D HA -0.026 4.613 4.640 -0.001 0.000 0.247 167 D C 0.521 176.764 176.300 -0.096 0.000 1.147 167 D CA 0.286 54.211 54.000 -0.126 0.000 0.879 167 D CB 0.811 41.539 40.800 -0.120 0.000 1.179 167 D HN 0.526 nan 8.370 nan 0.000 0.456 168 S N 2.574 118.241 115.700 -0.055 0.000 2.723 168 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 168 S C 0.842 175.420 174.600 -0.036 0.000 0.967 168 S CA 0.487 58.666 58.200 -0.034 0.000 0.958 168 S CB -0.034 63.157 63.200 -0.015 0.000 0.778 168 S HN 0.517 nan 8.310 nan 0.000 0.537 169 K N 0.933 121.303 120.400 -0.050 0.000 2.537 169 K HA 0.120 4.440 4.320 -0.001 0.000 0.216 169 K C 0.682 177.247 176.600 -0.059 0.000 1.349 169 K CA 0.738 56.998 56.287 -0.044 0.000 0.841 169 K CB -0.140 32.340 32.500 -0.033 0.000 1.659 169 K HN 0.398 nan 8.250 nan 0.000 0.435 170 D N 0.199 120.557 120.400 -0.070 0.000 2.339 170 D HA 0.080 4.720 4.640 -0.001 0.000 0.217 170 D C -0.091 176.134 176.300 -0.124 0.000 1.050 170 D CA 0.099 54.051 54.000 -0.080 0.000 0.856 170 D CB 0.597 41.363 40.800 -0.058 0.000 0.922 170 D HN 0.006 nan 8.370 nan 0.000 0.518 171 S N -1.215 114.398 115.700 -0.146 0.000 3.380 171 S HA -0.219 4.250 4.470 -0.001 0.000 0.300 171 S C 0.689 175.122 174.600 -0.277 0.000 1.255 171 S CA 1.164 59.241 58.200 -0.206 0.000 0.963 171 S CB -2.618 60.451 63.200 -0.217 0.000 1.106 171 S HN 0.838 nan 8.310 nan 0.000 0.629 172 T N -1.238 113.167 114.554 -0.249 0.000 2.862 172 T HA 0.719 5.069 4.350 -0.001 0.000 0.276 172 T C -0.218 174.163 174.700 -0.531 0.000 0.974 172 T CA -0.556 61.382 62.100 -0.271 0.000 0.966 172 T CB 0.838 69.634 68.868 -0.120 0.000 1.072 172 T HN 0.164 nan 8.240 nan 0.000 0.538 173 Y N -0.859 119.205 120.300 -0.394 0.000 2.549 173 Y HA 0.669 5.218 4.550 -0.001 0.000 0.339 173 Y C 0.505 175.945 175.900 -0.767 0.000 1.053 173 Y CA -0.949 56.808 58.100 -0.572 0.000 1.105 173 Y CB 2.485 40.507 38.460 -0.731 0.000 1.258 173 Y HN 0.721 nan 8.280 nan 0.000 0.478 174 S N 1.853 117.444 115.700 -0.182 0.000 2.541 174 S HA 0.694 5.163 4.470 -0.001 0.000 0.280 174 S C -1.687 173.059 174.600 0.243 0.000 1.112 174 S CA -0.713 57.529 58.200 0.070 0.000 0.925 174 S CB 1.428 64.680 63.200 0.088 0.000 1.067 174 S HN 0.580 nan 8.310 nan 0.000 0.479 175 L N 2.485 123.968 121.223 0.433 0.000 2.388 175 L HA 0.861 5.200 4.340 -0.001 0.000 0.264 175 L C -0.849 176.166 176.870 0.243 0.000 0.998 175 L CA -0.235 54.804 54.840 0.331 0.000 0.817 175 L CB 2.066 44.362 42.059 0.395 0.000 1.338 175 L HN 0.671 nan 8.230 nan 0.000 0.414 176 S N 2.599 118.413 115.700 0.191 0.000 2.605 176 S HA 0.602 5.071 4.470 -0.001 0.000 0.308 176 S C -1.083 173.635 174.600 0.197 0.000 1.113 176 S CA -0.428 57.883 58.200 0.185 0.000 1.049 176 S CB 1.752 65.033 63.200 0.135 0.000 1.001 176 S HN 0.666 nan 8.310 nan 0.000 0.480 177 S N 2.911 118.773 115.700 0.269 0.000 2.454 177 S HA 0.730 5.199 4.470 -0.001 0.000 0.306 177 S C -0.791 174.083 174.600 0.457 0.000 1.100 177 S CA -0.337 58.085 58.200 0.370 0.000 1.087 177 S CB 1.216 64.689 63.200 0.455 0.000 1.019 177 S HN 0.813 nan 8.310 nan 0.000 0.480 178 T N 4.601 119.315 114.554 0.266 0.000 2.812 178 T HA 0.471 4.821 4.350 -0.001 0.000 0.282 178 T C -0.964 173.633 174.700 -0.171 0.000 0.990 178 T CA -0.380 61.763 62.100 0.072 0.000 0.960 178 T CB 1.039 69.918 68.868 0.017 0.000 0.948 178 T HN 0.527 nan 8.240 nan 0.000 0.438 179 L N 3.976 124.868 121.223 -0.552 0.000 2.296 179 L HA 0.691 5.031 4.340 -0.001 0.000 0.286 179 L C -0.426 176.201 176.870 -0.405 0.000 1.023 179 L CA 0.107 54.514 54.840 -0.722 0.000 0.812 179 L CB 1.340 42.525 42.059 -1.457 0.000 1.223 179 L HN 0.587 nan 8.230 nan 0.000 0.421 180 T N 6.145 120.549 114.554 -0.250 0.000 2.807 180 T HA 0.722 5.072 4.350 -0.001 0.000 0.279 180 T C -0.538 174.096 174.700 -0.109 0.000 0.993 180 T CA -0.418 61.580 62.100 -0.169 0.000 0.970 180 T CB 1.147 69.946 68.868 -0.116 0.000 0.950 180 T HN 0.470 nan 8.240 nan 0.000 0.441 181 L N 1.800 122.969 121.223 -0.091 0.000 2.424 181 L HA 0.587 4.926 4.340 -0.001 0.000 0.258 181 L C 0.425 177.295 176.870 -0.000 0.000 0.995 181 L CA -1.220 53.617 54.840 -0.006 0.000 0.821 181 L CB 2.376 44.488 42.059 0.089 0.000 1.383 181 L HN 0.746 nan 8.230 nan 0.000 0.410 182 S N -0.212 115.512 115.700 0.039 0.000 2.579 182 S HA 0.100 4.570 4.470 -0.001 0.000 0.275 182 S C 0.861 175.515 174.600 0.091 0.000 1.345 182 S CA -0.488 57.736 58.200 0.040 0.000 1.031 182 S CB 1.202 64.427 63.200 0.043 0.000 0.892 182 S HN 0.782 nan 8.310 nan 0.000 0.529 183 K N 1.350 121.795 120.400 0.076 0.000 2.160 183 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 183 K C 2.055 178.757 176.600 0.171 0.000 1.047 183 K CA 1.370 57.743 56.287 0.144 0.000 0.930 183 K CB -0.850 31.703 32.500 0.090 0.000 0.720 183 K HN 0.782 nan 8.250 nan 0.000 0.450 184 A N 2.006 124.890 122.820 0.107 0.000 1.829 184 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 184 A C 1.650 179.292 177.584 0.098 0.000 1.207 184 A CA 2.327 54.413 52.037 0.082 0.000 0.622 184 A CB -1.052 17.981 19.000 0.055 0.000 0.846 184 A HN 0.511 nan 8.150 nan 0.000 0.447 185 D N -1.978 118.495 120.400 0.122 0.000 2.182 185 D HA -0.182 4.457 4.640 -0.001 0.000 0.201 185 D C 1.613 178.062 176.300 0.247 0.000 0.986 185 D CA 1.416 55.510 54.000 0.156 0.000 0.847 185 D CB -0.336 40.575 40.800 0.184 0.000 0.942 185 D HN 0.547 nan 8.370 nan 0.000 0.467 186 Y N 1.338 121.723 120.300 0.141 0.000 2.365 186 Y HA -0.195 4.354 4.550 -0.001 0.000 0.287 186 Y C 1.525 177.563 175.900 0.230 0.000 1.162 186 Y CA 1.213 59.424 58.100 0.184 0.000 1.260 186 Y CB -0.049 38.440 38.460 0.049 0.000 0.976 186 Y HN -0.040 nan 8.280 nan 0.000 0.548 187 E N -0.508 119.692 120.200 -0.001 0.000 2.452 187 E HA -0.002 4.347 4.350 -0.001 0.000 0.197 187 E C 1.411 177.944 176.600 -0.112 0.000 1.022 187 E CA 0.278 56.621 56.400 -0.095 0.000 0.890 187 E CB 0.116 29.796 29.700 -0.033 0.000 0.918 187 E HN 0.571 nan 8.360 nan 0.000 0.496 188 K N -0.057 120.252 120.400 -0.151 0.000 2.522 188 K HA 0.079 4.399 4.320 -0.001 0.000 0.194 188 K C -0.070 176.054 176.600 -0.795 0.000 1.026 188 K CA 0.374 56.423 56.287 -0.397 0.000 1.119 188 K CB 0.165 32.417 32.500 -0.414 0.000 0.856 188 K HN -0.019 nan 8.250 nan 0.000 0.513 189 H N -0.605 118.426 119.070 -0.065 0.000 3.008 189 H HA 0.223 4.778 4.556 -0.001 0.000 0.354 189 H C -0.355 174.848 175.328 -0.208 0.000 1.252 189 H CA -0.942 55.011 56.048 -0.158 0.000 1.117 189 H CB 1.984 31.604 29.762 -0.237 0.000 1.857 189 H HN -0.107 nan 8.280 nan 0.000 0.547 190 K N 0.965 121.291 120.400 -0.124 0.000 2.266 190 K HA 0.090 4.409 4.320 -0.001 0.000 0.209 190 K C 0.343 176.792 176.600 -0.252 0.000 1.065 190 K CA 0.740 56.948 56.287 -0.131 0.000 0.946 190 K CB 0.548 33.004 32.500 -0.073 0.000 1.069 190 K HN 0.275 nan 8.250 nan 0.000 0.472 191 V N 1.216 120.926 119.914 -0.339 0.000 2.407 191 V HA 0.365 4.485 4.120 -0.001 0.000 0.278 191 V C -1.464 174.260 176.094 -0.618 0.000 1.037 191 V CA -0.687 61.391 62.300 -0.371 0.000 0.900 191 V CB 0.429 32.126 31.823 -0.209 0.000 0.983 191 V HN 0.110 nan 8.190 nan 0.000 0.459 192 Y N 4.499 124.542 120.300 -0.427 0.000 2.328 192 Y HA 0.836 5.385 4.550 -0.001 0.000 0.337 192 Y C 0.469 176.227 175.900 -0.237 0.000 0.966 192 Y CA 0.096 57.985 58.100 -0.352 0.000 1.136 192 Y CB 1.944 40.027 38.460 -0.629 0.000 1.170 192 Y HN 1.098 nan 8.280 nan 0.000 0.470 193 A N 1.858 124.752 122.820 0.123 0.000 2.515 193 A HA 0.765 5.084 4.320 -0.001 0.000 0.298 193 A C -1.169 176.418 177.584 0.005 0.000 1.059 193 A CA -0.808 51.262 52.037 0.057 0.000 0.698 193 A CB 0.605 19.584 19.000 -0.036 0.000 1.289 193 A HN 0.943 nan 8.150 nan 0.000 0.404 194 c N 0.557 119.001 118.600 -0.260 0.000 2.345 194 c HA 0.821 5.391 4.570 -0.001 0.000 0.323 194 c C -0.299 173.573 174.090 -0.363 0.000 1.276 194 c CA -0.639 55.309 56.329 -0.635 0.000 1.543 194 c CB 0.659 42.429 42.510 -1.233 0.000 2.211 194 c HN 0.916 nan 8.230 nan 0.000 0.493 195 E N 2.704 122.722 120.200 -0.303 0.000 2.109 195 E HA 0.533 4.882 4.350 -0.001 0.000 0.278 195 E C -1.058 175.424 176.600 -0.198 0.000 0.954 195 E CA -0.241 56.041 56.400 -0.195 0.000 0.779 195 E CB 1.587 31.211 29.700 -0.128 0.000 1.093 195 E HN 0.744 nan 8.360 nan 0.000 0.401 196 V N 3.797 123.605 119.914 -0.178 0.000 2.398 196 V HA 0.320 4.439 4.120 -0.001 0.000 0.286 196 V C 0.297 176.323 176.094 -0.114 0.000 1.026 196 V CA -0.659 61.541 62.300 -0.166 0.000 0.868 196 V CB 1.486 33.193 31.823 -0.192 0.000 0.982 196 V HN 0.751 nan 8.190 nan 0.000 0.443 197 T N 2.049 116.546 114.554 -0.095 0.000 2.809 197 T HA 0.682 5.032 4.350 -0.001 0.000 0.284 197 T C -0.959 173.723 174.700 -0.030 0.000 0.992 197 T CA -0.484 61.580 62.100 -0.060 0.000 0.957 197 T CB 0.949 69.780 68.868 -0.062 0.000 0.942 197 T HN 0.870 nan 8.240 nan 0.000 0.439 198 H N 1.725 120.723 119.070 -0.119 0.000 2.928 198 H HA 0.413 4.968 4.556 -0.001 0.000 0.371 198 H C 1.008 176.303 175.328 -0.055 0.000 1.186 198 H CA -0.632 55.347 56.048 -0.114 0.000 1.134 198 H CB 2.370 32.036 29.762 -0.161 0.000 1.824 198 H HN 0.644 nan 8.280 nan 0.000 0.554 199 Q N 2.044 121.446 119.800 -0.663 0.000 2.181 199 Q HA -0.080 4.259 4.340 -0.001 0.000 0.205 199 Q C 1.127 177.092 176.000 -0.057 0.000 0.980 199 Q CA 1.727 57.336 55.803 -0.324 0.000 0.862 199 Q CB -0.303 28.216 28.738 -0.365 0.000 0.905 199 Q HN 0.897 nan 8.270 nan 0.000 0.429 200 G N 0.138 109.048 108.800 0.183 0.000 3.124 200 G HA2 0.198 4.157 3.960 -0.001 0.000 0.212 200 G HA3 0.198 4.157 3.960 -0.001 0.000 0.212 200 G C 0.002 174.987 174.900 0.142 0.000 1.181 200 G CA -0.174 45.062 45.100 0.226 0.000 0.803 200 G HN 0.143 nan 8.290 nan 0.000 0.529 201 L N 0.828 122.110 121.223 0.097 0.000 2.376 201 L HA 0.202 4.542 4.340 -0.001 0.000 0.275 201 L C 1.415 178.292 176.870 0.012 0.000 0.987 201 L CA -0.693 54.173 54.840 0.044 0.000 0.828 201 L CB 2.115 44.194 42.059 0.033 0.000 1.249 201 L HN 0.152 nan 8.230 nan 0.000 0.409 202 S N 0.786 116.490 115.700 0.005 0.000 2.374 202 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 202 S C 0.831 175.423 174.600 -0.013 0.000 1.037 202 S CA 1.067 59.264 58.200 -0.004 0.000 1.024 202 S CB -0.096 63.102 63.200 -0.004 0.000 0.861 202 S HN 0.624 nan 8.310 nan 0.000 0.456 203 S N 0.846 116.536 115.700 -0.017 0.000 2.564 203 S HA 0.561 5.030 4.470 -0.001 0.000 0.274 203 S C -3.331 171.250 174.600 -0.033 0.000 1.124 203 S CA -1.741 56.444 58.200 -0.025 0.000 0.869 203 S CB 1.137 64.322 63.200 -0.025 0.000 1.105 203 S HN -0.063 nan 8.310 nan 0.000 0.472 204 P HA 0.078 nan 4.420 nan 0.000 0.258 204 P C -0.964 176.298 177.300 -0.062 0.000 1.172 204 P CA -0.012 63.055 63.100 -0.055 0.000 0.762 204 P CB 0.269 31.935 31.700 -0.058 0.000 0.764 205 V N 4.373 124.242 119.914 -0.075 0.000 2.432 205 V HA 0.363 4.483 4.120 -0.001 0.000 0.275 205 V C 0.549 176.579 176.094 -0.107 0.000 1.043 205 V CA 0.127 62.376 62.300 -0.084 0.000 0.925 205 V CB 1.395 33.164 31.823 -0.090 0.000 0.985 205 V HN 0.664 nan 8.190 nan 0.000 0.466 206 T N 5.622 120.117 114.554 -0.097 0.000 2.856 206 T HA 0.613 4.963 4.350 -0.001 0.000 0.283 206 T C -0.762 173.880 174.700 -0.097 0.000 1.008 206 T CA -0.838 61.196 62.100 -0.109 0.000 0.997 206 T CB 1.587 70.399 68.868 -0.093 0.000 0.992 206 T HN 0.483 nan 8.240 nan 0.000 0.454 207 K N 2.041 122.379 120.400 -0.102 0.000 2.318 207 K HA 0.734 5.053 4.320 -0.001 0.000 0.249 207 K C -0.685 175.910 176.600 -0.009 0.000 0.942 207 K CA -0.698 55.553 56.287 -0.062 0.000 0.808 207 K CB 1.977 34.427 32.500 -0.082 0.000 1.189 207 K HN 0.949 nan 8.250 nan 0.000 0.428 208 S N 1.242 116.969 115.700 0.044 0.000 2.615 208 S HA 0.775 5.245 4.470 -0.001 0.000 0.269 208 S C -1.420 173.287 174.600 0.179 0.000 1.161 208 S CA -0.876 57.367 58.200 0.073 0.000 0.817 208 S CB 0.865 64.045 63.200 -0.033 0.000 1.131 208 S HN 0.455 nan 8.310 nan 0.000 0.467 209 F N 0.864 120.901 119.950 0.145 0.000 2.629 209 F HA 0.737 5.263 4.527 -0.001 0.000 0.316 209 F C 0.614 176.510 175.800 0.160 0.000 1.081 209 F CA -0.979 57.103 58.000 0.137 0.000 0.954 209 F CB 0.315 39.405 39.000 0.149 0.000 1.337 209 F HN 0.750 nan 8.300 nan 0.000 0.474 210 N N 1.369 120.276 118.700 0.346 0.000 2.091 210 N HA 0.053 4.792 4.740 -0.001 0.000 0.229 210 N C -0.018 175.668 175.510 0.295 0.000 1.250 210 N CA 0.277 53.460 53.050 0.221 0.000 0.958 210 N CB -0.649 37.944 38.487 0.176 0.000 1.057 210 N HN 0.805 nan 8.380 nan 0.000 0.408 5027 S N 0.000 115.684 115.700 -0.027 0.000 2.498 5027 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 5027 S CA 0.000 58.243 58.200 0.071 0.000 1.107 5027 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 5027 S HN 0.000 nan 8.310 nan 0.000 0.517