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 2q86_1_A DATA FIRST_RESID 0 DATA SEQUENCE KTQVEQSPQS LVVRQGENCV LQcNYSVTPD NHLRWYKQDT GKGLVLLTVL DATA SEQUENCE VDQKDKTSNG RYSATLDKDA KHSTLHITAT LLDDTATYFc VVGDRGSALF DATA SEQUENCE GSGTQLIVIP YIQNPEPAVY QLKDPRSQDS TLcLFTDFDS QINVPKTMES DATA SEQUENCE GTFITDKCVL DMKXXXSKSN GAIAWSNQTS FTcQDIFKET NA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.616 176.600 0.026 0.000 0.988 0 K CA 0.000 56.299 56.287 0.021 0.000 0.838 0 K CB 0.000 32.512 32.500 0.020 0.000 1.064 1 T N 2.631 117.203 114.554 0.031 0.000 2.946 1 T HA 0.059 4.403 4.350 -0.009 0.000 0.311 1 T C 0.371 175.098 174.700 0.045 0.000 1.063 1 T CA 0.542 62.665 62.100 0.038 0.000 1.139 1 T CB 0.528 69.423 68.868 0.045 0.000 0.994 1 T HN 0.597 nan 8.240 nan 0.000 0.547 2 Q N 2.064 121.894 119.800 0.051 0.000 2.282 2 Q HA 0.270 4.605 4.340 -0.009 0.000 0.206 2 Q C -0.572 175.484 176.000 0.093 0.000 0.878 2 Q CA -0.051 55.792 55.803 0.067 0.000 0.944 2 Q CB 0.923 29.699 28.738 0.062 0.000 1.100 2 Q HN 0.401 nan 8.270 nan 0.000 0.509 3 V N 1.129 121.089 119.914 0.076 0.000 2.569 3 V HA 0.319 4.434 4.120 -0.009 0.000 0.301 3 V C -0.775 175.358 176.094 0.064 0.000 1.044 3 V CA -0.708 61.639 62.300 0.077 0.000 0.874 3 V CB 2.083 33.921 31.823 0.025 0.000 1.002 3 V HN 0.089 nan 8.190 nan 0.000 0.424 4 E N 3.289 123.525 120.200 0.061 0.000 2.266 4 E HA 0.658 5.003 4.350 -0.009 0.000 0.268 4 E C -1.231 175.396 176.600 0.045 0.000 0.879 4 E CA -0.774 55.658 56.400 0.053 0.000 0.762 4 E CB 2.878 32.608 29.700 0.049 0.000 1.199 4 E HN 0.651 nan 8.360 nan 0.000 0.422 5 Q N 0.908 120.742 119.800 0.057 0.000 2.394 5 Q HA 0.618 4.953 4.340 -0.009 0.000 0.273 5 Q C -1.218 174.825 176.000 0.072 0.000 1.089 5 Q CA -0.788 55.059 55.803 0.073 0.000 0.812 5 Q CB 2.666 31.459 28.738 0.092 0.000 1.353 5 Q HN 0.355 nan 8.270 nan 0.000 0.438 6 S N 1.127 116.874 115.700 0.079 0.000 2.540 6 S HA 0.631 5.095 4.470 -0.009 0.000 0.275 6 S C -2.738 171.892 174.600 0.049 0.000 1.123 6 S CA -1.456 56.778 58.200 0.057 0.000 0.907 6 S CB 1.408 64.637 63.200 0.048 0.000 1.081 6 S HN 0.240 nan 8.310 nan 0.000 0.476 7 P HA 0.191 nan 4.420 nan 0.000 0.270 7 P C 0.295 177.617 177.300 0.036 0.000 1.223 7 P CA -0.146 62.969 63.100 0.025 0.000 0.785 7 P CB 0.390 32.096 31.700 0.010 0.000 0.923 8 Q N 0.912 120.733 119.800 0.034 0.000 2.079 8 Q HA -0.050 4.285 4.340 -0.009 0.000 0.200 8 Q C -0.065 175.954 176.000 0.031 0.000 0.974 8 Q CA 1.163 56.987 55.803 0.036 0.000 0.840 8 Q CB 0.104 28.862 28.738 0.034 0.000 0.898 8 Q HN 0.616 nan 8.270 nan 0.000 0.430 9 S N -0.801 114.915 115.700 0.027 0.000 2.570 9 S HA 0.642 5.107 4.470 -0.009 0.000 0.270 9 S C -1.003 173.608 174.600 0.019 0.000 1.149 9 S CA -0.984 57.231 58.200 0.025 0.000 0.837 9 S CB 1.647 64.862 63.200 0.026 0.000 1.124 9 S HN 0.378 nan 8.310 nan 0.000 0.465 10 L N -1.343 119.891 121.223 0.018 0.000 2.612 10 L HA 0.920 5.255 4.340 -0.009 0.000 0.256 10 L C -2.012 174.864 176.870 0.009 0.000 0.949 10 L CA -1.153 53.692 54.840 0.009 0.000 0.867 10 L CB 1.612 43.669 42.059 -0.004 0.000 1.417 10 L HN 0.523 nan 8.230 nan 0.000 0.414 11 V N 2.995 122.911 119.914 0.003 0.000 2.378 11 V HA 0.692 4.807 4.120 -0.009 0.000 0.288 11 V C 0.084 176.167 176.094 -0.017 0.000 1.016 11 V CA -0.326 61.972 62.300 -0.003 0.000 0.840 11 V CB 1.583 33.406 31.823 -0.000 0.000 0.994 11 V HN 0.703 nan 8.190 nan 0.000 0.431 12 V N 2.701 122.600 119.914 -0.025 0.000 2.960 12 V HA 0.703 4.817 4.120 -0.009 0.000 0.315 12 V C -0.214 175.840 176.094 -0.067 0.000 1.087 12 V CA -1.229 61.050 62.300 -0.036 0.000 0.982 12 V CB 2.016 33.825 31.823 -0.023 0.000 1.039 12 V HN 0.763 nan 8.190 nan 0.000 0.437 13 R N 1.720 122.165 120.500 -0.092 0.000 2.441 13 R HA 0.312 4.647 4.340 -0.009 0.000 0.284 13 R C 0.132 176.396 176.300 -0.060 0.000 1.070 13 R CA -0.426 55.553 56.100 -0.201 0.000 1.047 13 R CB 0.861 30.916 30.300 -0.408 0.000 1.016 13 R HN 0.904 nan 8.270 nan 0.000 0.477 14 Q N 0.906 120.669 119.800 -0.063 0.000 2.304 14 Q HA -0.037 4.297 4.340 -0.009 0.000 0.301 14 Q C 0.621 176.712 176.000 0.150 0.000 1.063 14 Q CA 1.531 57.363 55.803 0.049 0.000 0.947 14 Q CB 0.475 29.245 28.738 0.053 0.000 1.201 14 Q HN 0.916 nan 8.270 nan 0.000 0.389 15 G N 3.032 111.882 108.800 0.085 0.000 2.234 15 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.235 15 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.235 15 G C -0.129 174.804 174.900 0.056 0.000 0.997 15 G CA 0.067 45.210 45.100 0.071 0.000 0.623 15 G HN 0.624 nan 8.290 nan 0.000 0.514 16 E N 1.343 121.583 120.200 0.066 0.000 2.390 16 E HA 0.294 4.639 4.350 -0.009 0.000 0.261 16 E C 0.198 176.804 176.600 0.010 0.000 1.076 16 E CA -0.358 56.067 56.400 0.042 0.000 0.905 16 E CB 0.440 30.165 29.700 0.043 0.000 0.984 16 E HN 0.384 nan 8.360 nan 0.000 0.427 17 N N 0.604 119.306 118.700 0.004 0.000 2.515 17 N HA 0.260 4.994 4.740 -0.009 0.000 0.279 17 N C -0.155 175.341 175.510 -0.023 0.000 1.164 17 N CA -0.336 52.709 53.050 -0.009 0.000 0.982 17 N CB 0.858 39.349 38.487 0.007 0.000 1.170 17 N HN 0.513 nan 8.380 nan 0.000 0.474 18 C N -1.641 117.627 119.300 -0.052 0.000 3.090 18 C HA 0.811 5.266 4.460 -0.009 0.000 0.305 18 C C -0.709 174.191 174.990 -0.149 0.000 1.292 18 C CA -0.842 58.124 59.018 -0.087 0.000 1.482 18 C CB 0.753 28.432 27.740 -0.101 0.000 1.897 18 C HN 0.361 nan 8.230 nan 0.000 0.469 19 V N 2.442 122.244 119.914 -0.186 0.000 2.487 19 V HA 0.566 4.680 4.120 -0.009 0.000 0.298 19 V C -0.229 175.696 176.094 -0.281 0.000 1.028 19 V CA -0.272 61.833 62.300 -0.325 0.000 0.860 19 V CB 1.281 32.920 31.823 -0.306 0.000 0.991 19 V HN 0.857 nan 8.190 nan 0.000 0.427 20 L N 3.961 124.957 121.223 -0.378 0.000 2.331 20 L HA 0.720 5.055 4.340 -0.009 0.000 0.275 20 L C -0.255 176.523 176.870 -0.154 0.000 1.022 20 L CA -0.488 54.202 54.840 -0.250 0.000 0.812 20 L CB 1.764 43.630 42.059 -0.323 0.000 1.257 20 L HN 0.570 nan 8.230 nan 0.000 0.435 21 Q N 1.687 121.531 119.800 0.073 0.000 2.413 21 Q HA 0.527 4.862 4.340 -0.009 0.000 0.276 21 Q C -1.842 174.282 176.000 0.208 0.000 1.099 21 Q CA -0.411 55.451 55.803 0.097 0.000 0.814 21 Q CB 2.865 31.615 28.738 0.021 0.000 1.379 21 Q HN 0.805 nan 8.270 nan 0.000 0.436 22 c N 4.449 123.089 118.600 0.066 0.000 2.880 22 c HA 0.767 5.332 4.570 -0.009 0.000 0.320 22 c C -1.624 172.398 174.090 -0.113 0.000 1.176 22 c CA -0.374 55.953 56.329 -0.004 0.000 1.390 22 c CB 1.373 43.816 42.510 -0.112 0.000 1.846 22 c HN 0.992 nan 8.230 nan 0.000 0.478 23 N N 2.662 121.349 118.700 -0.021 0.000 2.416 23 N HA 0.680 5.414 4.740 -0.009 0.000 0.276 23 N C -1.562 174.000 175.510 0.087 0.000 1.261 23 N CA -0.364 52.682 53.050 -0.006 0.000 0.790 23 N CB 1.984 40.457 38.487 -0.023 0.000 1.554 23 N HN 0.861 nan 8.380 nan 0.000 0.481 24 Y N -2.490 117.804 120.300 -0.009 0.000 2.644 24 Y HA 0.656 5.201 4.550 -0.009 0.000 0.338 24 Y C 0.140 176.042 175.900 0.003 0.000 1.119 24 Y CA -0.920 57.172 58.100 -0.014 0.000 1.060 24 Y CB 1.292 39.730 38.460 -0.037 0.000 1.294 24 Y HN 0.569 nan 8.280 nan 0.000 0.472 25 S N -0.362 115.450 115.700 0.186 0.000 2.666 25 S HA 0.219 4.684 4.470 -0.009 0.000 0.239 25 S C -0.034 174.665 174.600 0.165 0.000 1.031 25 S CA 0.236 58.495 58.200 0.099 0.000 1.015 25 S CB -0.349 62.883 63.200 0.053 0.000 0.981 25 S HN 1.098 nan 8.310 nan 0.000 0.547 26 V N 1.581 121.657 119.914 0.270 0.000 2.637 26 V HA 0.675 4.789 4.120 -0.009 0.000 0.296 26 V C -0.602 175.587 176.094 0.158 0.000 1.046 26 V CA 0.343 62.736 62.300 0.154 0.000 1.066 26 V CB 0.822 32.677 31.823 0.053 0.000 0.968 26 V HN 0.324 nan 8.190 nan 0.000 0.483 27 T N 6.534 121.136 114.554 0.080 0.000 2.916 27 T HA 0.625 4.970 4.350 -0.009 0.000 0.298 27 T C -2.436 172.279 174.700 0.024 0.000 1.031 27 T CA -0.550 61.586 62.100 0.059 0.000 0.993 27 T CB 1.610 70.511 68.868 0.055 0.000 1.045 27 T HN 0.969 nan 8.240 nan 0.000 0.454 28 P HA 0.444 nan 4.420 nan 0.000 0.274 28 P C -1.084 176.201 177.300 -0.025 0.000 1.237 28 P CA -0.411 62.689 63.100 0.001 0.000 0.793 28 P CB 0.642 32.336 31.700 -0.010 0.000 0.977 29 D N 0.050 120.432 120.400 -0.030 0.000 2.739 29 D HA 0.068 4.703 4.640 -0.009 0.000 0.335 29 D C 0.098 176.329 176.300 -0.115 0.000 1.216 29 D CA -0.551 53.389 54.000 -0.099 0.000 0.808 29 D CB -0.702 40.082 40.800 -0.027 0.000 1.121 29 D HN 0.008 nan 8.370 nan 0.000 0.499 30 N N 0.327 118.932 118.700 -0.159 0.000 2.270 30 N HA -0.059 4.675 4.740 -0.009 0.000 0.181 30 N C 0.027 175.183 175.510 -0.589 0.000 1.016 30 N CA 0.926 53.772 53.050 -0.341 0.000 0.870 30 N CB 0.037 38.321 38.487 -0.338 0.000 0.979 30 N HN 0.545 nan 8.380 nan 0.000 0.431 31 H N -0.924 118.108 119.070 -0.064 0.000 2.895 31 H HA 0.437 4.988 4.556 -0.009 0.000 0.373 31 H C -0.871 174.379 175.328 -0.131 0.000 1.174 31 H CA -0.679 55.329 56.048 -0.067 0.000 1.144 31 H CB 2.354 32.084 29.762 -0.053 0.000 1.793 31 H HN -0.083 nan 8.280 nan 0.000 0.551 32 L N 1.754 122.980 121.223 0.004 0.000 2.408 32 L HA 0.585 4.920 4.340 -0.009 0.000 0.268 32 L C -1.044 175.777 176.870 -0.081 0.000 0.986 32 L CA -0.555 54.212 54.840 -0.123 0.000 0.820 32 L CB 1.903 43.875 42.059 -0.146 0.000 1.303 32 L HN 0.547 nan 8.230 nan 0.000 0.411 33 R N 3.037 123.432 120.500 -0.174 0.000 2.744 33 R HA 0.487 4.821 4.340 -0.009 0.000 0.279 33 R C -1.983 174.180 176.300 -0.228 0.000 0.977 33 R CA -0.505 55.508 56.100 -0.145 0.000 0.906 33 R CB 1.903 32.112 30.300 -0.151 0.000 1.197 33 R HN 0.499 nan 8.270 nan 0.000 0.463 34 W N 1.516 122.723 121.300 -0.155 0.000 2.529 34 W HA 0.430 5.084 4.660 -0.010 0.000 0.321 34 W C -0.724 175.677 176.519 -0.198 0.000 1.047 34 W CA -0.208 57.094 57.345 -0.072 0.000 1.216 34 W CB 1.043 30.466 29.460 -0.062 0.000 1.357 34 W HN 0.390 nan 8.180 nan 0.000 0.489 35 Y N 1.691 122.137 120.300 0.244 0.000 2.485 35 Y HA 0.420 4.965 4.550 -0.009 0.000 0.345 35 Y C 0.029 176.039 175.900 0.182 0.000 0.998 35 Y CA -1.459 56.750 58.100 0.183 0.000 1.059 35 Y CB 2.098 40.669 38.460 0.186 0.000 1.234 35 Y HN 0.198 nan 8.280 nan 0.000 0.461 36 K N 2.325 122.840 120.400 0.191 0.000 2.221 36 K HA 0.407 4.722 4.320 -0.009 0.000 0.258 36 K C -1.362 175.245 176.600 0.011 0.000 0.944 36 K CA -0.705 55.504 56.287 -0.130 0.000 0.823 36 K CB 1.366 33.754 32.500 -0.187 0.000 1.113 36 K HN 0.799 nan 8.250 nan 0.000 0.431 37 Q N 3.809 123.572 119.800 -0.061 0.000 2.309 37 Q HA 0.203 4.538 4.340 -0.009 0.000 0.270 37 Q C -1.309 174.673 176.000 -0.030 0.000 1.023 37 Q CA -0.805 55.030 55.803 0.053 0.000 0.758 37 Q CB 1.386 30.268 28.738 0.240 0.000 1.247 37 Q HN 0.617 nan 8.270 nan 0.000 0.455 38 D N 1.899 122.294 120.400 -0.008 0.000 2.358 38 D HA 0.105 4.739 4.640 -0.009 0.000 0.244 38 D C -0.291 176.019 176.300 0.016 0.000 1.163 38 D CA 0.030 54.028 54.000 -0.004 0.000 0.945 38 D CB 0.979 41.787 40.800 0.012 0.000 1.152 38 D HN 0.433 nan 8.370 nan 0.000 0.451 39 T N 0.889 115.453 114.554 0.017 0.000 2.709 39 T HA 0.252 4.597 4.350 -0.009 0.000 0.269 39 T C 1.235 175.948 174.700 0.023 0.000 1.008 39 T CA 1.243 63.356 62.100 0.023 0.000 1.194 39 T CB -0.414 68.469 68.868 0.024 0.000 0.986 39 T HN 0.622 nan 8.240 nan 0.000 0.508 40 G N 3.097 111.911 108.800 0.023 0.000 2.283 40 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.280 40 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.280 40 G C 0.179 175.089 174.900 0.016 0.000 1.029 40 G CA 0.697 45.808 45.100 0.017 0.000 0.840 40 G HN 0.708 nan 8.290 nan 0.000 0.505 41 K N -0.657 119.756 120.400 0.022 0.000 2.316 41 K HA 0.688 5.003 4.320 -0.009 0.000 0.234 41 K C 1.045 177.660 176.600 0.024 0.000 1.054 41 K CA -0.130 56.170 56.287 0.023 0.000 0.879 41 K CB 1.279 33.796 32.500 0.028 0.000 1.252 41 K HN 0.237 nan 8.250 nan 0.000 0.471 42 G N 0.420 109.236 108.800 0.026 0.000 2.557 42 G HA2 0.434 4.389 3.960 -0.009 0.000 0.292 42 G HA3 0.434 4.389 3.960 -0.009 0.000 0.292 42 G C -0.820 174.116 174.900 0.060 0.000 1.237 42 G CA -0.652 44.462 45.100 0.024 0.000 0.978 42 G HN 0.325 nan 8.290 nan 0.000 0.498 43 L N -0.661 120.603 121.223 0.067 0.000 2.375 43 L HA 0.488 4.823 4.340 -0.009 0.000 0.271 43 L C 0.055 177.068 176.870 0.240 0.000 1.107 43 L CA -0.402 54.533 54.840 0.159 0.000 0.806 43 L CB 1.785 43.895 42.059 0.085 0.000 1.146 43 L HN 0.110 nan 8.230 nan 0.000 0.447 44 V N 3.371 123.457 119.914 0.288 0.000 2.531 44 V HA 0.325 4.439 4.120 -0.009 0.000 0.301 44 V C -0.366 175.816 176.094 0.145 0.000 1.034 44 V CA -0.750 61.673 62.300 0.206 0.000 0.865 44 V CB 1.873 33.763 31.823 0.110 0.000 0.995 44 V HN 0.489 nan 8.190 nan 0.000 0.424 45 L N 5.505 126.715 121.223 -0.022 0.000 2.410 45 L HA 0.303 4.638 4.340 -0.009 0.000 0.273 45 L C 0.614 177.343 176.870 -0.234 0.000 1.152 45 L CA 0.810 55.386 54.840 -0.439 0.000 0.855 45 L CB 0.498 42.313 42.059 -0.406 0.000 1.129 45 L HN 0.629 nan 8.230 nan 0.000 0.463 46 L N 2.887 123.949 121.223 -0.267 0.000 2.388 46 L HA 0.292 4.626 4.340 -0.009 0.000 0.209 46 L C 0.706 177.496 176.870 -0.133 0.000 1.061 46 L CA 0.385 55.090 54.840 -0.226 0.000 0.834 46 L CB 0.101 41.913 42.059 -0.411 0.000 1.029 46 L HN 0.738 nan 8.230 nan 0.000 0.473 47 T N -0.799 113.694 114.554 -0.102 0.000 2.830 47 T HA 0.506 4.851 4.350 -0.009 0.000 0.322 47 T C -1.812 172.879 174.700 -0.015 0.000 1.501 47 T CA -0.351 61.737 62.100 -0.020 0.000 1.036 47 T CB 1.855 70.746 68.868 0.039 0.000 1.379 47 T HN -0.269 nan 8.240 nan 0.000 0.493 48 V N 3.980 123.899 119.914 0.008 0.000 2.531 48 V HA 0.630 4.745 4.120 -0.009 0.000 0.301 48 V C -0.715 175.422 176.094 0.072 0.000 1.034 48 V CA -0.702 61.606 62.300 0.013 0.000 0.865 48 V CB 1.476 33.281 31.823 -0.030 0.000 0.995 48 V HN 0.739 nan 8.190 nan 0.000 0.424 49 L N 4.495 125.779 121.223 0.103 0.000 2.346 49 L HA 0.651 4.986 4.340 -0.009 0.000 0.276 49 L C 0.392 177.337 176.870 0.126 0.000 1.006 49 L CA -0.202 54.708 54.840 0.118 0.000 0.817 49 L CB 2.129 44.273 42.059 0.142 0.000 1.272 49 L HN 0.458 nan 8.230 nan 0.000 0.421 50 V N -0.998 118.982 119.914 0.110 0.000 3.305 50 V HA 0.150 4.265 4.120 -0.009 0.000 0.247 50 V C 0.029 176.131 176.094 0.012 0.000 1.426 50 V CA 0.093 62.440 62.300 0.078 0.000 1.162 50 V CB 0.661 32.581 31.823 0.163 0.000 0.961 50 V HN 0.657 nan 8.190 nan 0.000 0.449 51 D N 0.149 120.572 120.400 0.040 0.000 2.354 51 D HA 0.224 4.859 4.640 -0.009 0.000 0.247 51 D C 0.886 177.208 176.300 0.036 0.000 1.138 51 D CA -0.134 53.883 54.000 0.029 0.000 0.958 51 D CB 1.409 42.230 40.800 0.035 0.000 1.144 51 D HN -0.001 nan 8.370 nan 0.000 0.458 52 Q N 0.110 119.927 119.800 0.029 0.000 2.077 52 Q HA -0.120 4.214 4.340 -0.009 0.000 0.206 52 Q C -0.296 175.735 176.000 0.052 0.000 0.989 52 Q CA 1.689 57.515 55.803 0.037 0.000 0.853 52 Q CB 0.303 29.057 28.738 0.026 0.000 0.907 52 Q HN 0.149 nan 8.270 nan 0.000 0.418 53 K N 1.130 121.557 120.400 0.046 0.000 2.358 53 K HA 0.344 4.658 4.320 -0.009 0.000 0.260 53 K C -1.288 175.346 176.600 0.056 0.000 0.956 53 K CA -0.488 55.832 56.287 0.054 0.000 0.834 53 K CB 1.773 34.296 32.500 0.039 0.000 1.102 53 K HN 0.033 nan 8.250 nan 0.000 0.431 54 D N 1.433 121.877 120.400 0.074 0.000 2.581 54 D HA 0.438 5.073 4.640 -0.009 0.000 0.232 54 D C -1.326 175.021 176.300 0.079 0.000 1.143 54 D CA -0.422 53.621 54.000 0.072 0.000 0.881 54 D CB 1.912 42.760 40.800 0.080 0.000 1.500 54 D HN 0.267 nan 8.370 nan 0.000 0.458 55 K N 0.761 121.200 120.400 0.065 0.000 2.535 55 K HA 0.528 4.842 4.320 -0.009 0.000 0.251 55 K C -1.392 175.238 176.600 0.050 0.000 0.942 55 K CA -0.559 55.762 56.287 0.057 0.000 0.798 55 K CB 1.639 34.159 32.500 0.034 0.000 1.267 55 K HN 0.566 nan 8.250 nan 0.000 0.434 56 T N -1.277 113.308 114.554 0.053 0.000 2.906 56 T HA 0.627 4.972 4.350 -0.009 0.000 0.295 56 T C -0.735 173.989 174.700 0.040 0.000 1.075 56 T CA -0.762 61.367 62.100 0.048 0.000 1.005 56 T CB 1.756 70.660 68.868 0.061 0.000 1.136 56 T HN 0.244 nan 8.240 nan 0.000 0.498 57 S N 1.664 117.387 115.700 0.038 0.000 2.594 57 S HA 0.659 5.124 4.470 -0.009 0.000 0.296 57 S C -0.979 173.654 174.600 0.056 0.000 1.124 57 S CA -0.815 57.407 58.200 0.037 0.000 1.011 57 S CB 1.020 64.229 63.200 0.015 0.000 1.016 57 S HN 0.841 nan 8.310 nan 0.000 0.485 58 N N 1.896 120.650 118.700 0.090 0.000 2.707 58 N HA 0.451 5.186 4.740 -0.009 0.000 0.249 58 N C 0.547 176.113 175.510 0.092 0.000 1.299 58 N CA 0.750 53.871 53.050 0.119 0.000 0.769 58 N CB 0.358 38.956 38.487 0.185 0.000 1.236 58 N HN 0.837 nan 8.380 nan 0.000 0.524 59 G N 2.766 111.573 108.800 0.011 0.000 2.596 59 G HA2 -0.392 3.562 3.960 -0.009 0.000 0.304 59 G HA3 -0.392 3.562 3.960 -0.009 0.000 0.304 59 G C 0.842 175.665 174.900 -0.127 0.000 1.189 59 G CA 0.493 45.556 45.100 -0.063 0.000 0.986 59 G HN 0.581 nan 8.290 nan 0.000 0.548 60 R N 0.021 120.352 120.500 -0.282 0.000 2.307 60 R HA 0.217 4.551 4.340 -0.009 0.000 0.199 60 R C 0.351 176.464 176.300 -0.312 0.000 1.000 60 R CA 0.486 56.394 56.100 -0.320 0.000 1.023 60 R CB -0.075 29.992 30.300 -0.390 0.000 0.908 60 R HN 0.489 nan 8.270 nan 0.000 0.473 61 Y N 0.097 120.381 120.300 -0.026 0.000 2.323 61 Y HA 0.280 4.825 4.550 -0.009 0.000 0.331 61 Y C 0.541 176.416 175.900 -0.042 0.000 1.092 61 Y CA -0.899 57.173 58.100 -0.046 0.000 1.150 61 Y CB 1.639 40.074 38.460 -0.042 0.000 1.200 61 Y HN -0.110 nan 8.280 nan 0.000 0.472 62 S N 1.537 117.311 115.700 0.122 0.000 2.549 62 S HA 0.958 5.423 4.470 -0.009 0.000 0.280 62 S C -1.072 173.568 174.600 0.067 0.000 1.109 62 S CA -0.733 57.501 58.200 0.056 0.000 0.905 62 S CB 1.984 65.168 63.200 -0.026 0.000 1.081 62 S HN 0.945 nan 8.310 nan 0.000 0.477 63 A N 1.449 124.304 122.820 0.058 0.000 2.556 63 A HA 0.972 5.287 4.320 -0.009 0.000 0.294 63 A C -0.194 177.465 177.584 0.125 0.000 1.091 63 A CA -0.552 51.527 52.037 0.070 0.000 0.704 63 A CB 1.521 20.534 19.000 0.021 0.000 1.300 63 A HN 1.737 nan 8.150 nan 0.000 0.406 64 T N -1.350 113.312 114.554 0.180 0.000 2.906 64 T HA 0.721 5.066 4.350 -0.009 0.000 0.295 64 T C -1.218 173.621 174.700 0.230 0.000 1.075 64 T CA -0.613 61.597 62.100 0.183 0.000 1.005 64 T CB 1.418 70.400 68.868 0.190 0.000 1.136 64 T HN 1.605 nan 8.240 nan 0.000 0.498 65 L N 1.519 122.858 121.223 0.195 0.000 2.464 65 L HA 0.737 5.071 4.340 -0.009 0.000 0.266 65 L C -1.886 175.086 176.870 0.170 0.000 0.965 65 L CA -0.308 54.658 54.840 0.209 0.000 0.833 65 L CB 2.201 44.370 42.059 0.183 0.000 1.296 65 L HN 0.896 nan 8.230 nan 0.000 0.405 66 D N 3.586 124.097 120.400 0.186 0.000 2.440 66 D HA 0.292 4.926 4.640 -0.009 0.000 0.252 66 D C 0.307 176.675 176.300 0.113 0.000 1.180 66 D CA -0.232 53.841 54.000 0.121 0.000 0.894 66 D CB 1.307 42.161 40.800 0.090 0.000 1.111 66 D HN 0.617 nan 8.370 nan 0.000 0.544 67 K N 1.632 122.095 120.400 0.105 0.000 2.288 67 K HA -0.068 4.246 4.320 -0.009 0.000 0.201 67 K C 0.757 177.378 176.600 0.036 0.000 1.048 67 K CA 0.605 56.957 56.287 0.108 0.000 0.956 67 K CB 0.460 33.025 32.500 0.109 0.000 0.746 67 K HN 0.374 nan 8.250 nan 0.000 0.461 68 D N 0.952 121.364 120.400 0.020 0.000 2.097 68 D HA -0.132 4.502 4.640 -0.009 0.000 0.195 68 D C 1.684 177.963 176.300 -0.035 0.000 0.989 68 D CA 1.301 55.298 54.000 -0.005 0.000 0.827 68 D CB -0.032 40.767 40.800 -0.002 0.000 0.966 68 D HN 0.189 nan 8.370 nan 0.000 0.456 69 A N 0.004 122.802 122.820 -0.036 0.000 2.178 69 A HA 0.000 4.315 4.320 -0.009 0.000 0.211 69 A C 0.567 178.073 177.584 -0.131 0.000 1.157 69 A CA 0.178 52.181 52.037 -0.058 0.000 0.780 69 A CB -0.187 18.788 19.000 -0.042 0.000 0.828 69 A HN 0.181 nan 8.150 nan 0.000 0.476 70 K N 0.169 120.438 120.400 -0.219 0.000 3.393 70 K HA -0.190 4.125 4.320 -0.009 0.000 0.272 70 K C -0.481 175.816 176.600 -0.505 0.000 1.004 70 K CA 0.897 56.741 56.287 -0.739 0.000 0.764 70 K CB -1.680 30.128 32.500 -1.153 0.000 1.373 70 K HN 0.794 nan 8.250 nan 0.000 0.458 71 H N -0.348 118.642 119.070 -0.133 0.000 2.865 71 H HA 0.503 5.054 4.556 -0.008 0.000 0.362 71 H C -1.546 173.884 175.328 0.170 0.000 1.114 71 H CA -0.342 55.723 56.048 0.028 0.000 1.208 71 H CB 2.406 32.173 29.762 0.008 0.000 1.727 71 H HN 0.178 nan 8.280 nan 0.000 0.534 72 S N 2.354 118.051 115.700 -0.004 0.000 2.569 72 S HA 0.632 5.096 4.470 -0.009 0.000 0.280 72 S C -1.054 173.680 174.600 0.223 0.000 1.111 72 S CA -0.288 58.064 58.200 0.253 0.000 0.887 72 S CB 1.551 64.977 63.200 0.377 0.000 1.095 72 S HN 0.853 nan 8.310 nan 0.000 0.476 73 T N 1.123 115.841 114.554 0.273 0.000 2.906 73 T HA 0.749 5.094 4.350 -0.009 0.000 0.295 73 T C -1.363 173.197 174.700 -0.232 0.000 1.061 73 T CA -0.761 61.360 62.100 0.035 0.000 1.000 73 T CB 1.428 70.289 68.868 -0.011 0.000 1.103 73 T HN 0.593 nan 8.240 nan 0.000 0.486 74 L N 2.281 123.078 121.223 -0.710 0.000 2.381 74 L HA 0.537 4.871 4.340 -0.009 0.000 0.274 74 L C -1.116 175.403 176.870 -0.584 0.000 0.988 74 L CA -0.451 53.882 54.840 -0.845 0.000 0.824 74 L CB 1.472 42.508 42.059 -1.706 0.000 1.263 74 L HN 0.839 nan 8.230 nan 0.000 0.410 75 H N 6.401 125.307 119.070 -0.272 0.000 2.476 75 H HA 0.479 5.030 4.556 -0.009 0.000 0.328 75 H C -0.812 174.450 175.328 -0.111 0.000 1.073 75 H CA -0.482 55.468 56.048 -0.163 0.000 1.229 75 H CB 1.868 31.571 29.762 -0.097 0.000 1.432 75 H HN 0.522 nan 8.280 nan 0.000 0.477 76 I N 3.304 123.853 120.570 -0.036 0.000 2.330 76 I HA 0.097 4.262 4.170 -0.009 0.000 0.289 76 I C 0.373 176.464 176.117 -0.043 0.000 1.001 76 I CA -0.394 60.888 61.300 -0.029 0.000 1.193 76 I CB 1.375 39.335 38.000 -0.067 0.000 1.345 76 I HN 0.403 nan 8.210 nan 0.000 0.461 77 T N 5.165 119.682 114.554 -0.062 0.000 2.856 77 T HA 0.413 4.758 4.350 -0.009 0.000 0.292 77 T C 0.586 175.247 174.700 -0.065 0.000 0.980 77 T CA -0.082 61.986 62.100 -0.052 0.000 1.091 77 T CB 1.214 70.048 68.868 -0.057 0.000 0.936 77 T HN 0.846 nan 8.240 nan 0.000 0.503 78 A N 3.095 125.892 122.820 -0.038 0.000 2.251 78 A HA -0.107 4.207 4.320 -0.009 0.000 0.283 78 A C 0.859 178.425 177.584 -0.030 0.000 1.415 78 A CA 0.436 52.457 52.037 -0.028 0.000 0.742 78 A CB -2.355 16.626 19.000 -0.032 0.000 1.151 78 A HN 1.213 nan 8.150 nan 0.000 0.354 79 T N -0.648 113.895 114.554 -0.019 0.000 2.939 79 T HA 0.461 4.806 4.350 -0.009 0.000 0.319 79 T C 0.346 175.049 174.700 0.004 0.000 1.082 79 T CA 0.322 62.415 62.100 -0.011 0.000 1.133 79 T CB 0.838 69.704 68.868 -0.004 0.000 1.019 79 T HN 0.832 nan 8.240 nan 0.000 0.548 80 L N 2.314 123.544 121.223 0.010 0.000 2.303 80 L HA 0.409 4.744 4.340 -0.009 0.000 0.266 80 L C 1.684 178.571 176.870 0.029 0.000 1.011 80 L CA -1.286 53.564 54.840 0.016 0.000 0.818 80 L CB 1.554 43.619 42.059 0.010 0.000 1.326 80 L HN 0.607 nan 8.230 nan 0.000 0.435 81 L N 0.070 121.307 121.223 0.022 0.000 2.079 81 L HA -0.184 4.151 4.340 -0.009 0.000 0.210 81 L C 1.281 178.174 176.870 0.039 0.000 1.081 81 L CA 1.102 55.956 54.840 0.022 0.000 0.752 81 L CB -0.333 41.731 42.059 0.009 0.000 0.896 81 L HN 0.723 nan 8.230 nan 0.000 0.433 82 D N -0.137 120.289 120.400 0.043 0.000 2.392 82 D HA -0.125 4.510 4.640 -0.009 0.000 0.228 82 D C 1.385 177.743 176.300 0.097 0.000 1.003 82 D CA 0.705 54.740 54.000 0.058 0.000 0.917 82 D CB -0.130 40.700 40.800 0.050 0.000 0.890 82 D HN 0.300 nan 8.370 nan 0.000 0.532 83 D N -0.329 120.142 120.400 0.119 0.000 2.347 83 D HA -0.034 4.601 4.640 -0.009 0.000 0.213 83 D C 0.210 176.656 176.300 0.245 0.000 0.985 83 D CA 0.382 54.511 54.000 0.216 0.000 0.879 83 D CB -0.115 40.793 40.800 0.180 0.000 0.919 83 D HN 0.027 nan 8.370 nan 0.000 0.526 84 T N 1.585 116.223 114.554 0.140 0.000 2.792 84 T HA 0.393 4.738 4.350 -0.009 0.000 0.286 84 T C 0.259 175.010 174.700 0.084 0.000 0.970 84 T CA 0.240 62.407 62.100 0.113 0.000 1.187 84 T CB 0.392 69.297 68.868 0.063 0.000 0.915 84 T HN 0.192 nan 8.240 nan 0.000 0.529 85 A N 3.506 126.373 122.820 0.079 0.000 2.452 85 A HA 0.596 4.911 4.320 -0.009 0.000 0.294 85 A C -0.445 177.067 177.584 -0.119 0.000 1.010 85 A CA -1.050 50.939 52.037 -0.081 0.000 0.613 85 A CB 0.640 19.472 19.000 -0.280 0.000 1.363 85 A HN 0.532 nan 8.150 nan 0.000 0.463 86 T N 1.032 115.434 114.554 -0.255 0.000 2.829 86 T HA 0.625 4.970 4.350 -0.009 0.000 0.282 86 T C -1.384 172.977 174.700 -0.566 0.000 0.990 86 T CA 0.353 62.259 62.100 -0.322 0.000 1.028 86 T CB 0.301 68.945 68.868 -0.373 0.000 0.951 86 T HN 0.360 nan 8.240 nan 0.000 0.460 87 Y N 2.029 122.164 120.300 -0.274 0.000 2.328 87 Y HA 0.550 5.095 4.550 -0.007 0.000 0.337 87 Y C -0.446 175.371 175.900 -0.138 0.000 0.966 87 Y CA -1.208 56.864 58.100 -0.047 0.000 1.136 87 Y CB 0.798 39.322 38.460 0.107 0.000 1.170 87 Y HN 0.531 nan 8.280 nan 0.000 0.470 88 F N 1.999 122.151 119.950 0.338 0.000 2.443 88 F HA 0.479 5.000 4.527 -0.010 0.000 0.335 88 F C 0.122 175.869 175.800 -0.087 0.000 1.104 88 F CA -1.051 57.047 58.000 0.164 0.000 1.013 88 F CB 1.100 40.223 39.000 0.205 0.000 1.136 88 F HN 0.416 nan 8.300 nan 0.000 0.470 89 c N 4.369 122.825 118.600 -0.241 0.000 2.330 89 c HA 0.869 5.434 4.570 -0.009 0.000 0.344 89 c C -0.623 173.187 174.090 -0.467 0.000 1.273 89 c CA -0.395 55.457 56.329 -0.794 0.000 1.879 89 c CB -0.305 41.637 42.510 -0.947 0.000 2.376 89 c HN 0.590 nan 8.230 nan 0.000 0.534 90 V N 7.066 126.675 119.914 -0.508 0.000 2.525 90 V HA 0.481 4.596 4.120 -0.009 0.000 0.299 90 V C -0.388 175.467 176.094 -0.398 0.000 1.034 90 V CA -0.428 61.554 62.300 -0.530 0.000 0.863 90 V CB 1.605 33.015 31.823 -0.689 0.000 0.999 90 V HN 0.748 nan 8.190 nan 0.000 0.423 91 V N 3.994 123.687 119.914 -0.369 0.000 2.459 91 V HA 0.991 5.105 4.120 -0.009 0.000 0.295 91 V C 0.716 176.654 176.094 -0.260 0.000 1.029 91 V CA 0.505 62.569 62.300 -0.393 0.000 0.874 91 V CB 0.828 32.286 31.823 -0.608 0.000 0.985 91 V HN 1.387 nan 8.190 nan 0.000 0.438 92 G N 4.215 112.896 108.800 -0.197 0.000 2.627 92 G HA2 -0.078 3.877 3.960 -0.009 0.000 0.214 92 G HA3 -0.078 3.877 3.960 -0.009 0.000 0.214 92 G C -1.280 173.602 174.900 -0.030 0.000 1.331 92 G CA -0.377 44.666 45.100 -0.095 0.000 0.891 92 G HN 0.682 nan 8.290 nan 0.000 0.539 93 D N 0.388 120.790 120.400 0.002 0.000 2.732 93 D HA 0.608 5.243 4.640 -0.009 0.000 0.229 93 D C 1.055 177.360 176.300 0.009 0.000 1.152 93 D CA -0.171 53.844 54.000 0.025 0.000 0.854 93 D CB 2.082 42.934 40.800 0.085 0.000 1.590 93 D HN 0.843 nan 8.370 nan 0.000 0.468 94 R N 0.586 121.089 120.500 0.005 0.000 3.853 94 R HA -0.253 4.082 4.340 -0.009 0.000 0.440 94 R C 1.395 177.697 176.300 0.004 0.000 0.241 94 R CA 1.446 57.549 56.100 0.005 0.000 1.395 94 R CB -1.601 28.703 30.300 0.006 0.000 0.984 94 R HN 0.611 nan 8.270 nan 0.000 0.570 95 G N -0.426 108.376 108.800 0.002 0.000 2.559 95 G HA2 -0.114 3.841 3.960 -0.009 0.000 0.216 95 G HA3 -0.114 3.841 3.960 -0.009 0.000 0.216 95 G C 1.011 175.911 174.900 0.001 0.000 1.126 95 G CA 1.072 46.172 45.100 0.000 0.000 0.778 95 G HN 0.375 nan 8.290 nan 0.000 0.543 96 S N -0.001 115.699 115.700 -0.000 0.000 2.556 96 S HA 0.491 4.956 4.470 -0.009 0.000 0.216 96 S C 1.284 175.875 174.600 -0.015 0.000 0.970 96 S CA 0.014 58.211 58.200 -0.005 0.000 0.912 96 S CB 0.344 63.540 63.200 -0.006 0.000 0.790 96 S HN 0.583 nan 8.310 nan 0.000 0.504 97 A N 1.648 124.460 122.820 -0.014 0.000 2.477 97 A HA 0.561 4.875 4.320 -0.009 0.000 0.246 97 A C -0.323 177.258 177.584 -0.005 0.000 1.078 97 A CA 0.150 52.163 52.037 -0.041 0.000 0.770 97 A CB 0.057 19.026 19.000 -0.052 0.000 1.011 97 A HN 0.458 nan 8.150 nan 0.000 0.494 98 L N 1.834 123.026 121.223 -0.052 0.000 2.385 98 L HA 0.490 4.824 4.340 -0.009 0.000 0.273 98 L C -0.982 175.875 176.870 -0.022 0.000 0.990 98 L CA -0.271 54.582 54.840 0.021 0.000 0.821 98 L CB 1.874 43.930 42.059 -0.006 0.000 1.279 98 L HN 0.712 nan 8.230 nan 0.000 0.412 99 F N 0.634 120.514 119.950 -0.117 0.000 2.385 99 F HA 0.531 5.053 4.527 -0.008 0.000 0.336 99 F C 1.229 177.009 175.800 -0.033 0.000 1.100 99 F CA -0.273 57.659 58.000 -0.115 0.000 1.116 99 F CB 1.643 40.508 39.000 -0.225 0.000 1.166 99 F HN 0.476 nan 8.300 nan 0.000 0.511 100 G N 0.234 109.137 108.800 0.172 0.000 2.616 100 G HA2 0.250 4.205 3.960 -0.009 0.000 0.268 100 G HA3 0.250 4.205 3.960 -0.009 0.000 0.268 100 G C 0.651 175.758 174.900 0.344 0.000 1.213 100 G CA -0.162 45.048 45.100 0.183 0.000 0.926 100 G HN 0.724 nan 8.290 nan 0.000 0.523 101 S N -1.153 114.698 115.700 0.252 0.000 2.561 101 S HA 0.396 4.861 4.470 -0.009 0.000 0.225 101 S C 1.248 176.027 174.600 0.298 0.000 0.977 101 S CA 0.615 58.982 58.200 0.279 0.000 0.926 101 S CB -0.608 62.684 63.200 0.152 0.000 0.769 101 S HN 2.376 nan 8.310 nan 0.000 0.533 102 G N -0.147 108.764 108.800 0.185 0.000 2.690 102 G HA2 -0.032 3.923 3.960 -0.009 0.000 0.686 102 G HA3 -0.032 3.923 3.960 -0.009 0.000 0.686 102 G C -0.643 174.216 174.900 -0.068 0.000 1.277 102 G CA -0.552 44.431 45.100 -0.195 0.000 0.799 102 G HN 0.418 nan 8.290 nan 0.000 0.613 103 T N 2.239 116.763 114.554 -0.051 0.000 2.770 103 T HA 0.547 4.892 4.350 -0.009 0.000 0.283 103 T C 0.325 175.046 174.700 0.033 0.000 0.988 103 T CA -0.330 61.792 62.100 0.036 0.000 0.957 103 T CB 1.332 70.262 68.868 0.104 0.000 0.930 103 T HN 0.589 nan 8.240 nan 0.000 0.443 104 Q N 2.473 122.288 119.800 0.025 0.000 2.314 104 Q HA 0.432 4.767 4.340 -0.009 0.000 0.257 104 Q C -0.794 175.252 176.000 0.077 0.000 0.975 104 Q CA -0.676 55.150 55.803 0.038 0.000 0.933 104 Q CB 1.109 29.860 28.738 0.023 0.000 1.195 104 Q HN 0.395 nan 8.270 nan 0.000 0.426 105 L N 4.728 126.037 121.223 0.142 0.000 2.307 105 L HA 0.542 4.877 4.340 -0.009 0.000 0.284 105 L C -1.282 175.650 176.870 0.103 0.000 1.023 105 L CA -0.201 54.716 54.840 0.128 0.000 0.810 105 L CB 1.008 43.179 42.059 0.186 0.000 1.231 105 L HN 0.543 nan 8.230 nan 0.000 0.423 106 I N 5.620 126.225 120.570 0.058 0.000 2.465 106 I HA 0.440 4.605 4.170 -0.009 0.000 0.291 106 I C -0.950 175.181 176.117 0.022 0.000 1.014 106 I CA -0.937 60.388 61.300 0.042 0.000 1.093 106 I CB 2.066 40.083 38.000 0.029 0.000 1.267 106 I HN 0.245 nan 8.210 nan 0.000 0.431 107 V N 6.770 126.697 119.914 0.020 0.000 2.417 107 V HA 0.492 4.607 4.120 -0.009 0.000 0.291 107 V C -0.029 176.049 176.094 -0.027 0.000 1.024 107 V CA -0.608 61.690 62.300 -0.003 0.000 0.861 107 V CB 1.764 33.596 31.823 0.014 0.000 0.985 107 V HN 0.559 nan 8.190 nan 0.000 0.436 108 I N 3.806 124.336 120.570 -0.067 0.000 2.493 108 I HA 0.767 4.932 4.170 -0.009 0.000 0.298 108 I C -2.598 173.428 176.117 -0.152 0.000 0.998 108 I CA -2.480 58.761 61.300 -0.098 0.000 1.137 108 I CB 2.539 40.477 38.000 -0.102 0.000 1.310 108 I HN 0.370 nan 8.210 nan 0.000 0.445 109 P HA 0.238 nan 4.420 nan 0.000 0.278 109 P C -1.523 175.679 177.300 -0.163 0.000 1.258 109 P CA -0.140 62.900 63.100 -0.100 0.000 0.811 109 P CB 0.607 32.278 31.700 -0.049 0.000 1.063 110 Y N 0.334 120.618 120.300 -0.026 0.000 2.316 110 Y HA 0.244 4.789 4.550 -0.008 0.000 0.331 110 Y C 0.798 176.678 175.900 -0.034 0.000 1.083 110 Y CA -0.243 57.843 58.100 -0.024 0.000 1.206 110 Y CB 0.668 39.118 38.460 -0.016 0.000 1.195 110 Y HN 0.067 nan 8.280 nan 0.000 0.497 111 I N 4.378 125.006 120.570 0.097 0.000 2.330 111 I HA 0.136 4.300 4.170 -0.009 0.000 0.286 111 I C 0.587 176.737 176.117 0.054 0.000 1.025 111 I CA -0.740 60.578 61.300 0.031 0.000 1.197 111 I CB 1.488 39.469 38.000 -0.032 0.000 1.358 111 I HN 0.742 nan 8.210 nan 0.000 0.467 112 Q N 3.543 123.369 119.800 0.043 0.000 2.119 112 Q HA 0.013 4.348 4.340 -0.009 0.000 0.201 112 Q C 0.072 176.086 176.000 0.023 0.000 0.972 112 Q CA 1.224 57.046 55.803 0.032 0.000 0.847 112 Q CB 0.269 29.016 28.738 0.014 0.000 0.903 112 Q HN 0.561 nan 8.270 nan 0.000 0.433 113 N N 1.102 119.810 118.700 0.014 0.000 2.791 113 N HA 0.259 4.994 4.740 -0.009 0.000 0.265 113 N C -2.631 172.884 175.510 0.009 0.000 1.580 113 N CA -0.946 52.111 53.050 0.013 0.000 0.809 113 N CB 1.569 40.062 38.487 0.010 0.000 1.178 113 N HN 0.033 nan 8.380 nan 0.000 0.499 114 P HA 0.156 nan 4.420 nan 0.000 0.271 114 P C -0.334 176.981 177.300 0.025 0.000 1.216 114 P CA 0.209 63.313 63.100 0.006 0.000 0.776 114 P CB 1.127 32.842 31.700 0.024 0.000 0.881 115 E N 2.604 122.819 120.200 0.024 0.000 3.651 115 E HA 0.183 4.527 4.350 -0.009 0.000 0.220 115 E C -2.309 174.328 176.600 0.061 0.000 1.222 115 E CA -1.705 54.722 56.400 0.045 0.000 1.114 115 E CB 0.747 30.475 29.700 0.046 0.000 1.278 115 E HN 0.431 nan 8.360 nan 0.000 0.412 116 P HA 0.102 nan 4.420 nan 0.000 0.268 116 P C -0.783 176.589 177.300 0.121 0.000 1.204 116 P CA 0.115 63.309 63.100 0.156 0.000 0.768 116 P CB 1.237 33.099 31.700 0.270 0.000 0.842 117 A N 3.058 125.927 122.820 0.080 0.000 2.520 117 A HA 0.567 4.882 4.320 -0.009 0.000 0.298 117 A C -1.200 176.213 177.584 -0.286 0.000 1.051 117 A CA -0.605 51.319 52.037 -0.188 0.000 0.690 117 A CB 1.569 20.320 19.000 -0.415 0.000 1.281 117 A HN 0.270 nan 8.150 nan 0.000 0.402 118 V N 2.388 122.076 119.914 -0.377 0.000 2.417 118 V HA 0.538 4.653 4.120 -0.009 0.000 0.291 118 V C -1.301 174.576 176.094 -0.361 0.000 1.024 118 V CA -0.311 61.829 62.300 -0.266 0.000 0.861 118 V CB 0.845 32.604 31.823 -0.107 0.000 0.985 118 V HN 0.738 nan 8.190 nan 0.000 0.436 119 Y N 2.324 122.695 120.300 0.119 0.000 2.446 119 Y HA 0.540 5.084 4.550 -0.009 0.000 0.345 119 Y C 0.190 176.164 175.900 0.124 0.000 0.984 119 Y CA -0.831 57.332 58.100 0.105 0.000 1.058 119 Y CB 1.679 40.191 38.460 0.087 0.000 1.220 119 Y HN 0.563 nan 8.280 nan 0.000 0.455 120 Q N 3.590 123.551 119.800 0.268 0.000 2.257 120 Q HA 0.623 4.957 4.340 -0.009 0.000 0.255 120 Q C -1.671 174.432 176.000 0.172 0.000 0.920 120 Q CA -0.465 55.459 55.803 0.202 0.000 0.927 120 Q CB 0.840 29.669 28.738 0.152 0.000 1.229 120 Q HN 0.738 nan 8.270 nan 0.000 0.433 121 L N 2.944 124.260 121.223 0.155 0.000 2.342 121 L HA 0.631 4.966 4.340 -0.009 0.000 0.271 121 L C -0.386 176.538 176.870 0.090 0.000 1.008 121 L CA -1.057 53.849 54.840 0.110 0.000 0.818 121 L CB 1.877 44.000 42.059 0.106 0.000 1.296 121 L HN 0.533 nan 8.230 nan 0.000 0.427 122 K N 0.950 121.387 120.400 0.062 0.000 2.207 122 K HA 0.302 4.617 4.320 -0.009 0.000 0.255 122 K C -1.253 175.367 176.600 0.033 0.000 0.941 122 K CA -0.854 55.464 56.287 0.050 0.000 0.825 122 K CB 2.376 34.902 32.500 0.043 0.000 1.119 122 K HN 0.451 nan 8.250 nan 0.000 0.430 123 D N 3.756 124.172 120.400 0.027 0.000 2.347 123 D HA 0.119 4.754 4.640 -0.009 0.000 0.235 123 D C -1.464 174.842 176.300 0.010 0.000 1.149 123 D CA -2.275 51.731 54.000 0.011 0.000 0.850 123 D CB 1.258 42.057 40.800 -0.001 0.000 1.061 123 D HN 0.177 nan 8.370 nan 0.000 0.487 124 P HA -0.063 nan 4.420 nan 0.000 0.230 124 P C 0.793 178.096 177.300 0.004 0.000 1.158 124 P CA 0.347 63.451 63.100 0.007 0.000 0.769 124 P CB 0.473 32.175 31.700 0.005 0.000 0.807 125 R N -0.447 120.053 120.500 0.000 0.000 2.297 125 R HA 0.235 4.570 4.340 -0.009 0.000 0.197 125 R C 0.454 176.755 176.300 0.001 0.000 0.943 125 R CA 0.306 56.405 56.100 -0.002 0.000 1.038 125 R CB -0.180 30.116 30.300 -0.007 0.000 0.957 125 R HN 0.104 nan 8.270 nan 0.000 0.484 126 S N 1.385 117.088 115.700 0.004 0.000 2.707 126 S HA 0.248 4.713 4.470 -0.009 0.000 0.303 126 S C -0.472 174.138 174.600 0.016 0.000 1.132 126 S CA -0.634 57.571 58.200 0.008 0.000 1.046 126 S CB 2.395 65.599 63.200 0.006 0.000 1.004 126 S HN 0.091 nan 8.310 nan 0.000 0.483 127 Q N 1.930 121.740 119.800 0.016 0.000 2.310 127 Q HA -0.022 4.313 4.340 -0.009 0.000 0.315 127 Q C -0.097 175.920 176.000 0.027 0.000 1.081 127 Q CA 0.619 56.434 55.803 0.020 0.000 0.981 127 Q CB 0.170 28.919 28.738 0.018 0.000 1.184 127 Q HN 0.603 nan 8.270 nan 0.000 0.389 128 D N 0.065 120.484 120.400 0.031 0.000 3.070 128 D HA -0.165 4.469 4.640 -0.009 0.000 0.220 128 D C -0.476 175.853 176.300 0.050 0.000 1.176 128 D CA 1.377 55.401 54.000 0.040 0.000 0.924 128 D CB -0.975 39.848 40.800 0.039 0.000 1.124 128 D HN 0.395 nan 8.370 nan 0.000 0.411 129 S N 0.182 115.910 115.700 0.045 0.000 2.430 129 S HA 0.508 4.973 4.470 -0.009 0.000 0.289 129 S C 0.155 174.793 174.600 0.063 0.000 1.143 129 S CA 0.406 58.638 58.200 0.053 0.000 1.067 129 S CB 0.970 64.189 63.200 0.033 0.000 0.964 129 S HN 0.341 nan 8.310 nan 0.000 0.485 130 T N 3.061 117.670 114.554 0.091 0.000 2.804 130 T HA 0.779 5.124 4.350 -0.009 0.000 0.290 130 T C -0.739 174.059 174.700 0.162 0.000 1.099 130 T CA -0.873 61.294 62.100 0.110 0.000 1.011 130 T CB 1.290 70.223 68.868 0.109 0.000 1.291 130 T HN 0.881 nan 8.240 nan 0.000 0.523 131 L N -0.699 120.637 121.223 0.187 0.000 2.622 131 L HA 0.818 5.152 4.340 -0.009 0.000 0.258 131 L C -1.844 175.188 176.870 0.271 0.000 0.996 131 L CA -0.974 54.027 54.840 0.268 0.000 0.858 131 L CB 1.679 43.890 42.059 0.253 0.000 1.449 131 L HN 0.964 nan 8.230 nan 0.000 0.411 132 c N 2.574 121.381 118.600 0.346 0.000 2.382 132 c HA 0.743 5.308 4.570 -0.009 0.000 0.327 132 c C -0.270 174.079 174.090 0.431 0.000 1.250 132 c CA -0.609 55.954 56.329 0.391 0.000 1.707 132 c CB 0.913 43.715 42.510 0.487 0.000 2.272 132 c HN 0.619 nan 8.230 nan 0.000 0.506 133 L N 3.855 125.269 121.223 0.318 0.000 2.319 133 L HA 0.648 4.983 4.340 -0.009 0.000 0.281 133 L C -1.006 175.922 176.870 0.096 0.000 1.005 133 L CA -0.180 54.805 54.840 0.241 0.000 0.828 133 L CB 0.539 42.760 42.059 0.270 0.000 1.227 133 L HN 0.617 nan 8.230 nan 0.000 0.415 134 F N 4.657 124.369 119.950 -0.398 0.000 2.405 134 F HA 0.732 5.253 4.527 -0.010 0.000 0.355 134 F C -0.137 175.672 175.800 0.014 0.000 1.121 134 F CA -0.293 57.368 58.000 -0.565 0.000 1.112 134 F CB 1.170 39.273 39.000 -1.495 0.000 1.126 134 F HN 0.615 nan 8.300 nan 0.000 0.481 135 T N 4.184 118.755 114.554 0.028 0.000 2.868 135 T HA 0.367 4.712 4.350 -0.009 0.000 0.306 135 T C -0.932 173.699 174.700 -0.115 0.000 1.224 135 T CA -0.383 61.688 62.100 -0.049 0.000 1.012 135 T CB 0.966 69.880 68.868 0.077 0.000 1.221 135 T HN 0.599 nan 8.240 nan 0.000 0.499 136 D N 0.581 120.805 120.400 -0.293 0.000 3.041 136 D HA -0.136 4.498 4.640 -0.009 0.000 0.220 136 D C -0.048 176.128 176.300 -0.205 0.000 1.157 136 D CA 1.285 55.150 54.000 -0.225 0.000 0.876 136 D CB -2.002 38.767 40.800 -0.052 0.000 1.107 136 D HN 0.503 nan 8.370 nan 0.000 0.422 137 F N -0.098 119.655 119.950 -0.328 0.000 2.378 137 F HA 0.593 5.114 4.527 -0.010 0.000 0.319 137 F C 0.948 176.650 175.800 -0.164 0.000 1.155 137 F CA -1.178 56.656 58.000 -0.277 0.000 1.157 137 F CB 0.529 39.215 39.000 -0.522 0.000 1.252 137 F HN -0.325 nan 8.300 nan 0.000 0.550 138 D N 0.145 120.607 120.400 0.104 0.000 2.360 138 D HA 0.127 4.762 4.640 -0.009 0.000 0.242 138 D C 0.847 177.182 176.300 0.057 0.000 1.184 138 D CA -0.080 53.943 54.000 0.037 0.000 0.930 138 D CB 1.641 42.483 40.800 0.071 0.000 1.161 138 D HN 0.629 nan 8.370 nan 0.000 0.447 139 S N 0.056 115.747 115.700 -0.014 0.000 2.481 139 S HA -0.145 4.320 4.470 -0.009 0.000 0.231 139 S C 1.562 176.178 174.600 0.028 0.000 0.996 139 S CA 0.461 58.644 58.200 -0.028 0.000 0.942 139 S CB -0.007 63.127 63.200 -0.109 0.000 0.768 139 S HN 0.562 nan 8.310 nan 0.000 0.520 140 Q N 0.821 120.650 119.800 0.049 0.000 2.408 140 Q HA 0.086 4.421 4.340 -0.009 0.000 0.205 140 Q C 0.406 176.460 176.000 0.090 0.000 0.919 140 Q CA 0.250 56.085 55.803 0.053 0.000 0.932 140 Q CB -0.291 28.471 28.738 0.040 0.000 1.058 140 Q HN 0.308 nan 8.270 nan 0.000 0.517 141 I N 3.643 124.301 120.570 0.147 0.000 2.683 141 I HA -0.015 4.150 4.170 -0.009 0.000 0.286 141 I C 0.622 176.814 176.117 0.124 0.000 1.175 141 I CA 0.053 61.446 61.300 0.154 0.000 1.429 141 I CB -0.114 38.022 38.000 0.226 0.000 1.371 141 I HN 0.258 nan 8.210 nan 0.000 0.569 142 N N 6.131 124.878 118.700 0.078 0.000 2.422 142 N HA 0.146 4.880 4.740 -0.009 0.000 0.264 142 N C -0.981 174.561 175.510 0.053 0.000 1.063 142 N CA -0.383 52.706 53.050 0.064 0.000 0.959 142 N CB 1.264 39.777 38.487 0.043 0.000 1.087 142 N HN 0.255 nan 8.380 nan 0.000 0.483 143 V N 6.272 126.229 119.914 0.071 0.000 2.432 143 V HA 0.239 4.354 4.120 -0.009 0.000 0.271 143 V C -1.638 174.503 176.094 0.077 0.000 1.046 143 V CA -1.260 61.100 62.300 0.100 0.000 0.945 143 V CB 0.910 32.826 31.823 0.155 0.000 0.992 143 V HN 0.672 nan 8.190 nan 0.000 0.471 144 P HA 0.193 nan 4.420 nan 0.000 0.269 144 P C -0.603 176.674 177.300 -0.038 0.000 1.209 144 P CA -0.355 62.732 63.100 -0.022 0.000 0.776 144 P CB 0.790 32.439 31.700 -0.085 0.000 0.876 145 K N 1.281 121.651 120.400 -0.049 0.000 2.118 145 K HA 0.280 4.594 4.320 -0.009 0.000 0.264 145 K C 0.263 176.793 176.600 -0.118 0.000 1.000 145 K CA -0.362 55.888 56.287 -0.062 0.000 0.929 145 K CB 0.442 32.918 32.500 -0.040 0.000 1.021 145 K HN 0.385 nan 8.250 nan 0.000 0.463 146 T N 2.661 117.128 114.554 -0.146 0.000 2.902 146 T HA 0.066 4.411 4.350 -0.009 0.000 0.301 146 T C 1.172 175.765 174.700 -0.179 0.000 1.012 146 T CA 0.078 62.051 62.100 -0.212 0.000 1.151 146 T CB 0.286 68.988 68.868 -0.278 0.000 0.946 146 T HN 0.244 nan 8.240 nan 0.000 0.542 147 M N 1.716 121.198 119.600 -0.197 0.000 2.313 147 M HA 0.310 4.784 4.480 -0.009 0.000 0.273 147 M C 0.495 176.671 176.300 -0.206 0.000 1.049 147 M CA 0.178 55.379 55.300 -0.165 0.000 1.004 147 M CB -0.233 32.287 32.600 -0.132 0.000 1.461 147 M HN 0.656 nan 8.290 nan 0.000 0.514 148 E N 0.228 120.259 120.200 -0.281 0.000 2.288 148 E HA 0.409 4.754 4.350 -0.009 0.000 0.268 148 E C -0.878 175.504 176.600 -0.364 0.000 0.885 148 E CA -0.231 55.965 56.400 -0.339 0.000 0.767 148 E CB 2.034 31.455 29.700 -0.465 0.000 1.220 148 E HN -0.034 nan 8.360 nan 0.000 0.427 149 S N 0.957 116.472 115.700 -0.309 0.000 2.548 149 S HA 0.428 4.892 4.470 -0.009 0.000 0.277 149 S C 0.850 175.232 174.600 -0.364 0.000 1.315 149 S CA 0.415 58.441 58.200 -0.289 0.000 1.050 149 S CB 1.164 64.260 63.200 -0.173 0.000 0.918 149 S HN 0.889 nan 8.310 nan 0.000 0.497 150 G N 2.501 111.026 108.800 -0.458 0.000 2.234 150 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.260 150 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.260 150 G C 0.188 174.660 174.900 -0.713 0.000 0.987 150 G CA 0.317 45.170 45.100 -0.411 0.000 0.625 150 G HN 0.735 nan 8.290 nan 0.000 0.532 151 T N 0.738 114.722 114.554 -0.949 0.000 2.867 151 T HA 0.699 5.044 4.350 -0.009 0.000 0.282 151 T C -0.715 173.192 174.700 -1.321 0.000 1.000 151 T CA -0.036 61.548 62.100 -0.861 0.000 1.042 151 T CB 1.314 69.854 68.868 -0.546 0.000 0.973 151 T HN 0.286 nan 8.240 nan 0.000 0.465 152 F N 1.607 121.180 119.950 -0.629 0.000 2.578 152 F HA 0.662 5.187 4.527 -0.004 0.000 0.311 152 F C -0.334 174.982 175.800 -0.806 0.000 1.094 152 F CA -1.154 56.382 58.000 -0.773 0.000 0.923 152 F CB 1.526 39.895 39.000 -1.051 0.000 1.230 152 F HN 0.287 nan 8.300 nan 0.000 0.450 153 I N 1.590 121.966 120.570 -0.324 0.000 2.533 153 I HA 0.382 4.547 4.170 -0.009 0.000 0.290 153 I C -0.133 175.959 176.117 -0.041 0.000 1.056 153 I CA -0.823 60.367 61.300 -0.184 0.000 1.057 153 I CB 2.519 40.425 38.000 -0.157 0.000 1.240 153 I HN 0.699 nan 8.210 nan 0.000 0.423 154 T N 0.153 114.763 114.554 0.093 0.000 2.816 154 T HA 0.292 4.637 4.350 -0.009 0.000 0.282 154 T C -0.119 174.680 174.700 0.164 0.000 0.993 154 T CA -0.777 61.418 62.100 0.158 0.000 0.994 154 T CB 0.990 70.010 68.868 0.254 0.000 1.025 154 T HN 0.329 nan 8.240 nan 0.000 0.529 155 D N 0.790 121.276 120.400 0.144 0.000 2.339 155 D HA 0.183 4.818 4.640 -0.009 0.000 0.245 155 D C 0.321 176.722 176.300 0.170 0.000 1.115 155 D CA -0.345 53.738 54.000 0.139 0.000 0.917 155 D CB 0.742 41.605 40.800 0.105 0.000 1.192 155 D HN 0.657 nan 8.370 nan 0.000 0.428 156 K N 0.634 121.149 120.400 0.191 0.000 2.550 156 K HA -0.045 4.270 4.320 -0.009 0.000 0.280 156 K C -1.011 175.662 176.600 0.123 0.000 0.987 156 K CA 0.276 56.693 56.287 0.216 0.000 1.048 156 K CB 0.235 32.877 32.500 0.237 0.000 0.879 156 K HN 0.366 nan 8.250 nan 0.000 0.491 157 C N 5.320 124.674 119.300 0.090 0.000 2.396 157 C HA 0.418 4.873 4.460 -0.009 0.000 0.321 157 C C -0.799 174.179 174.990 -0.020 0.000 1.233 157 C CA -0.791 58.253 59.018 0.044 0.000 1.440 157 C CB 0.745 28.523 27.740 0.063 0.000 2.110 157 C HN 0.622 nan 8.230 nan 0.000 0.473 158 V N 7.308 127.202 119.914 -0.033 0.000 2.408 158 V HA 0.323 4.437 4.120 -0.009 0.000 0.267 158 V C 0.144 176.207 176.094 -0.051 0.000 1.047 158 V CA -0.115 62.143 62.300 -0.071 0.000 0.937 158 V CB 1.075 32.860 31.823 -0.064 0.000 0.999 158 V HN 0.777 nan 8.190 nan 0.000 0.472 159 L N 4.422 125.604 121.223 -0.069 0.000 2.325 159 L HA 0.711 5.046 4.340 -0.009 0.000 0.278 159 L C -0.798 176.045 176.870 -0.046 0.000 1.023 159 L CA -0.281 54.532 54.840 -0.046 0.000 0.811 159 L CB 1.832 43.865 42.059 -0.043 0.000 1.249 159 L HN 0.616 nan 8.230 nan 0.000 0.431 160 D N 4.317 124.700 120.400 -0.029 0.000 2.549 160 D HA 0.278 4.912 4.640 -0.009 0.000 0.251 160 D C 0.434 176.724 176.300 -0.018 0.000 1.153 160 D CA -0.367 53.618 54.000 -0.025 0.000 0.861 160 D CB 1.851 42.641 40.800 -0.017 0.000 1.207 160 D HN 0.600 nan 8.370 nan 0.000 0.543 161 M N 2.043 121.632 119.600 -0.019 0.000 2.419 161 M HA -0.013 4.462 4.480 -0.009 0.000 0.264 161 M C 0.427 176.721 176.300 -0.010 0.000 1.082 161 M CA 0.598 55.889 55.300 -0.014 0.000 1.119 161 M CB 0.017 32.607 32.600 -0.016 0.000 1.398 161 M HN 0.306 nan 8.290 nan 0.000 0.453 167 K N 1.619 121.994 120.400 -0.040 0.000 2.143 167 K HA 0.683 4.998 4.320 -0.009 0.000 0.272 167 K C -0.674 175.868 176.600 -0.097 0.000 1.001 167 K CA -0.352 55.898 56.287 -0.061 0.000 0.915 167 K CB 1.390 33.857 32.500 -0.054 0.000 1.047 167 K HN 0.608 nan 8.250 nan 0.000 0.458 168 S N 1.843 117.467 115.700 -0.127 0.000 2.547 168 S HA 0.400 4.865 4.470 -0.009 0.000 0.281 168 S C -0.808 173.618 174.600 -0.290 0.000 1.118 168 S CA -1.186 56.893 58.200 -0.202 0.000 0.947 168 S CB 1.031 64.137 63.200 -0.156 0.000 1.053 168 S HN 0.441 nan 8.310 nan 0.000 0.482 169 N N 1.300 119.688 118.700 -0.519 0.000 2.529 169 N HA 0.643 5.378 4.740 -0.009 0.000 0.278 169 N C 0.036 175.043 175.510 -0.839 0.000 1.146 169 N CA 0.036 52.626 53.050 -0.766 0.000 0.980 169 N CB 1.607 39.312 38.487 -1.303 0.000 1.124 169 N HN 0.997 nan 8.380 nan 0.000 0.458 170 G N -1.065 107.511 108.800 -0.374 0.000 2.718 170 G HA2 0.741 4.696 3.960 -0.009 0.000 0.295 170 G HA3 0.741 4.696 3.960 -0.009 0.000 0.295 170 G C -1.714 173.328 174.900 0.236 0.000 1.421 170 G CA -0.495 44.593 45.100 -0.019 0.000 0.902 170 G HN 0.665 nan 8.290 nan 0.000 0.501 171 A N 0.160 123.154 122.820 0.290 0.000 2.587 171 A HA 0.883 5.197 4.320 -0.009 0.000 0.293 171 A C -1.351 176.430 177.584 0.328 0.000 1.087 171 A CA -0.598 51.626 52.037 0.311 0.000 0.692 171 A CB 1.381 20.608 19.000 0.377 0.000 1.291 171 A HN 0.781 nan 8.150 nan 0.000 0.407 172 I N 0.279 121.106 120.570 0.428 0.000 2.689 172 I HA 0.724 4.889 4.170 -0.009 0.000 0.299 172 I C 0.195 176.639 176.117 0.545 0.000 1.059 172 I CA -0.508 61.095 61.300 0.506 0.000 1.055 172 I CB 2.344 40.624 38.000 0.468 0.000 1.243 172 I HN 0.873 nan 8.210 nan 0.000 0.425 173 A N 4.515 127.661 122.820 0.543 0.000 2.475 173 A HA 0.888 5.203 4.320 -0.009 0.000 0.301 173 A C -2.020 175.783 177.584 0.365 0.000 1.059 173 A CA -0.458 51.703 52.037 0.207 0.000 0.710 173 A CB 1.207 20.142 19.000 -0.108 0.000 1.288 173 A HN 0.807 nan 8.150 nan 0.000 0.408 174 W N 0.459 121.840 121.300 0.134 0.000 3.167 174 W HA 0.815 5.474 4.660 -0.002 0.000 0.324 174 W C -0.711 175.866 176.519 0.097 0.000 1.230 174 W CA -0.606 56.816 57.345 0.129 0.000 1.184 174 W CB 1.166 30.720 29.460 0.156 0.000 1.414 174 W HN 0.972 nan 8.180 nan 0.000 0.551 175 S N 0.756 116.602 115.700 0.244 0.000 2.556 175 S HA 0.313 4.778 4.470 -0.009 0.000 0.271 175 S C -0.341 174.345 174.600 0.144 0.000 1.135 175 S CA -0.561 57.683 58.200 0.073 0.000 0.858 175 S CB 1.015 64.186 63.200 -0.048 0.000 1.114 175 S HN 0.731 nan 8.310 nan 0.000 0.468 176 N N 2.328 121.081 118.700 0.088 0.000 2.251 176 N HA 0.097 4.831 4.740 -0.009 0.000 0.217 176 N C -0.720 174.814 175.510 0.041 0.000 1.124 176 N CA -0.284 52.821 53.050 0.091 0.000 0.843 176 N CB 0.188 38.742 38.487 0.111 0.000 1.024 176 N HN 0.426 nan 8.380 nan 0.000 0.501 177 Q N 0.425 120.235 119.800 0.017 0.000 2.274 177 Q HA 0.234 4.569 4.340 -0.009 0.000 0.256 177 Q C 0.650 176.695 176.000 0.075 0.000 0.927 177 Q CA -0.106 55.708 55.803 0.019 0.000 0.939 177 Q CB 1.643 30.354 28.738 -0.044 0.000 1.201 177 Q HN 0.116 nan 8.270 nan 0.000 0.426 178 T N 1.062 115.659 114.554 0.072 0.000 2.665 178 T HA -0.153 4.192 4.350 -0.009 0.000 0.268 178 T C 1.647 176.401 174.700 0.090 0.000 1.035 178 T CA 2.008 64.151 62.100 0.071 0.000 1.151 178 T CB 0.194 69.095 68.868 0.054 0.000 0.862 178 T HN 0.488 nan 8.240 nan 0.000 0.438 179 S N 0.772 116.555 115.700 0.138 0.000 2.343 179 S HA 0.066 4.531 4.470 -0.009 0.000 0.212 179 S C 0.574 175.238 174.600 0.106 0.000 1.033 179 S CA 0.526 58.802 58.200 0.126 0.000 1.004 179 S CB -0.556 62.764 63.200 0.199 0.000 0.977 179 S HN 0.342 nan 8.310 nan 0.000 0.427 180 F N 2.861 122.789 119.950 -0.037 0.000 2.608 180 F HA 0.196 4.718 4.527 -0.009 0.000 0.380 180 F C 1.426 177.205 175.800 -0.036 0.000 1.083 180 F CA -0.269 57.701 58.000 -0.050 0.000 1.266 180 F CB -0.109 38.843 39.000 -0.080 0.000 1.076 180 F HN 0.221 nan 8.300 nan 0.000 0.574 181 T N -1.317 113.276 114.554 0.065 0.000 2.768 181 T HA 0.259 4.604 4.350 -0.009 0.000 0.268 181 T C 0.981 175.705 174.700 0.040 0.000 0.969 181 T CA -0.652 61.476 62.100 0.047 0.000 1.008 181 T CB 0.758 69.632 68.868 0.009 0.000 1.371 181 T HN 0.562 nan 8.240 nan 0.000 0.587 182 c N 0.570 119.201 118.600 0.053 0.000 2.432 182 c HA 0.007 4.572 4.570 -0.009 0.000 0.280 182 c C 2.970 177.081 174.090 0.034 0.000 1.353 182 c CA 0.503 56.877 56.329 0.074 0.000 1.766 182 c CB -1.508 41.083 42.510 0.135 0.000 1.924 182 c HN 0.826 nan 8.230 nan 0.000 0.509 183 Q N 1.445 121.245 119.800 -0.001 0.000 2.084 183 Q HA -0.200 4.135 4.340 -0.009 0.000 0.202 183 Q C 1.629 177.594 176.000 -0.058 0.000 0.978 183 Q CA 2.040 57.825 55.803 -0.031 0.000 0.844 183 Q CB -0.325 28.389 28.738 -0.041 0.000 0.898 183 Q HN 0.849 nan 8.270 nan 0.000 0.426 184 D N -0.179 120.183 120.400 -0.063 0.000 2.323 184 D HA -0.061 4.574 4.640 -0.009 0.000 0.209 184 D C 1.511 177.765 176.300 -0.078 0.000 0.973 184 D CA 0.460 54.427 54.000 -0.056 0.000 0.874 184 D CB -0.105 40.666 40.800 -0.047 0.000 0.930 184 D HN 0.251 nan 8.370 nan 0.000 0.521 185 I N -0.706 119.772 120.570 -0.154 0.000 2.188 185 I HA -0.052 4.113 4.170 -0.009 0.000 0.237 185 I C 0.317 176.136 176.117 -0.497 0.000 1.073 185 I CA 0.554 61.630 61.300 -0.374 0.000 1.359 185 I CB -0.195 37.469 38.000 -0.559 0.000 1.083 185 I HN -0.145 nan 8.210 nan 0.000 0.412 186 F N 2.161 121.970 119.950 -0.235 0.000 2.368 186 F HA 0.246 4.767 4.527 -0.010 0.000 0.362 186 F C 0.753 176.316 175.800 -0.394 0.000 1.137 186 F CA -0.416 57.323 58.000 -0.434 0.000 1.161 186 F CB 0.086 38.625 39.000 -0.768 0.000 1.265 186 F HN -0.164 nan 8.300 nan 0.000 0.530 187 K N 3.411 123.716 120.400 -0.158 0.000 3.165 187 K HA 0.093 4.408 4.320 -0.009 0.000 0.259 187 K C 0.433 176.958 176.600 -0.124 0.000 1.282 187 K CA -0.019 56.193 56.287 -0.125 0.000 1.259 187 K CB 0.333 32.779 32.500 -0.089 0.000 1.546 187 K HN 0.572 nan 8.250 nan 0.000 0.384 188 E N 0.064 120.151 120.200 -0.189 0.000 3.332 188 E HA 0.284 4.629 4.350 -0.009 0.000 0.315 188 E C 0.149 176.709 176.600 -0.067 0.000 0.803 188 E CA 0.436 56.770 56.400 -0.110 0.000 1.261 188 E CB 0.532 30.178 29.700 -0.091 0.000 2.649 188 E HN 0.041 nan 8.360 nan 0.000 0.554 189 T N 0.358 114.882 114.554 -0.051 0.000 2.802 189 T HA 0.319 4.664 4.350 -0.009 0.000 0.311 189 T C -0.955 173.735 174.700 -0.017 0.000 1.405 189 T CA -0.568 61.519 62.100 -0.021 0.000 1.016 189 T CB 1.399 70.276 68.868 0.016 0.000 1.352 189 T HN 0.334 nan 8.240 nan 0.000 0.498 190 N N -0.043 118.644 118.700 -0.021 0.000 2.862 190 N HA -0.080 4.655 4.740 -0.009 0.000 0.246 190 N C -0.350 175.117 175.510 -0.071 0.000 1.101 190 N CA 0.745 53.777 53.050 -0.029 0.000 0.679 190 N CB -1.122 37.358 38.487 -0.012 0.000 0.986 190 N HN 1.002 nan 8.380 nan 0.000 0.557 191 A N 0.000 122.788 122.820 -0.054 0.000 2.254 191 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 191 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 191 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486