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 3i9b_1_F DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.886 174.900 -0.023 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 N N -0.340 118.346 118.700 -0.023 0.000 4.287 3 N HA -0.011 4.729 4.740 0.000 0.000 0.330 3 N C -0.632 174.868 175.510 -0.017 0.000 2.095 3 N CA 1.354 54.389 53.050 -0.024 0.000 2.979 3 N CB -0.247 38.224 38.487 -0.026 0.000 0.324 3 N HN 1.334 nan 8.380 nan 0.000 0.781 4 K N -0.287 120.101 120.400 -0.020 0.000 3.460 4 K HA 0.184 4.504 4.320 0.000 0.000 0.151 4 K C 0.004 176.588 176.600 -0.026 0.000 1.214 4 K CA -0.491 55.791 56.287 -0.008 0.000 0.746 4 K CB -0.873 31.638 32.500 0.019 0.000 0.933 4 K HN 0.774 nan 8.250 nan 0.000 0.424 5 I N 0.541 121.074 120.570 -0.063 0.000 2.907 5 I HA -0.256 3.914 4.170 0.000 0.000 0.201 5 I C 0.152 176.253 176.117 -0.026 0.000 0.920 5 I CA 1.118 62.377 61.300 -0.067 0.000 2.606 5 I CB -0.423 37.495 38.000 -0.137 0.000 0.713 5 I HN 0.742 nan 8.210 nan 0.000 0.360 6 H N 9.660 128.638 119.070 -0.153 0.000 3.257 6 H HA 0.040 4.596 4.556 0.000 0.000 0.256 6 H C -1.079 174.118 175.328 -0.218 0.000 0.885 6 H CA -0.644 55.248 56.048 -0.261 0.000 1.406 6 H CB 0.695 30.301 29.762 -0.259 0.000 1.506 6 H HN 0.569 nan 8.280 nan 0.000 0.527 7 P HA -0.287 nan 4.420 nan 0.000 0.219 7 P C 1.391 178.604 177.300 -0.146 0.000 1.151 7 P CA 1.089 64.152 63.100 -0.063 0.000 0.850 7 P CB 0.276 31.928 31.700 -0.080 0.000 0.784 8 I N 0.175 120.460 120.570 -0.475 0.000 2.162 8 I HA -0.080 4.090 4.170 0.000 0.000 0.238 8 I C 2.819 178.744 176.117 -0.321 0.000 1.076 8 I CA 1.855 62.901 61.300 -0.424 0.000 1.353 8 I CB -2.328 35.309 38.000 -0.605 0.000 1.063 8 I HN 0.019 nan 8.210 nan 0.000 0.408 9 G N 0.123 108.711 108.800 -0.353 0.000 2.462 9 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 9 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 9 G C 1.603 176.449 174.900 -0.090 0.000 1.121 9 G CA 0.328 45.295 45.100 -0.220 0.000 0.758 9 G HN 0.328 nan 8.290 nan 0.000 0.559 10 F N 0.955 120.792 119.950 -0.189 0.000 2.661 10 F HA 0.224 4.751 4.527 0.000 0.000 0.298 10 F C 2.263 178.000 175.800 -0.105 0.000 1.137 10 F CA 0.396 58.323 58.000 -0.121 0.000 1.454 10 F CB 0.333 39.284 39.000 -0.082 0.000 1.103 10 F HN -0.034 nan 8.300 nan 0.000 0.577 11 R N -0.453 119.922 120.500 -0.209 0.000 2.344 11 R HA 0.184 4.524 4.340 0.000 0.000 0.209 11 R C 1.940 178.110 176.300 -0.216 0.000 0.886 11 R CA 0.081 56.024 56.100 -0.261 0.000 1.040 11 R CB -0.574 29.637 30.300 -0.149 0.000 1.114 11 R HN 0.319 nan 8.270 nan 0.000 0.547 12 L N 0.454 121.524 121.223 -0.254 0.000 2.354 12 L HA -0.355 3.985 4.340 0.000 0.000 0.249 12 L C 2.299 179.095 176.870 -0.124 0.000 1.085 12 L CA 2.002 56.644 54.840 -0.330 0.000 0.838 12 L CB -1.563 40.157 42.059 -0.565 0.000 0.948 12 L HN 0.320 nan 8.230 nan 0.000 0.421 13 G N 0.096 108.864 108.800 -0.054 0.000 2.946 13 G HA2 -0.380 3.580 3.960 0.000 0.000 0.290 13 G HA3 -0.380 3.580 3.960 0.000 0.000 0.290 13 G C 0.539 175.493 174.900 0.090 0.000 1.077 13 G CA 1.495 46.663 45.100 0.113 0.000 0.808 13 G HN 0.449 nan 8.290 nan 0.000 0.792 14 I N 0.354 120.921 120.570 -0.004 0.000 2.377 14 I HA 0.484 4.654 4.170 0.000 0.000 0.293 14 I C -0.478 175.618 176.117 -0.035 0.000 0.987 14 I CA -0.088 61.207 61.300 -0.009 0.000 1.185 14 I CB 1.274 39.255 38.000 -0.031 0.000 1.341 14 I HN 0.512 nan 8.210 nan 0.000 0.455 15 T N 6.222 120.773 114.554 -0.006 0.000 0.549 15 T HA -0.116 4.234 4.350 0.000 0.000 0.773 15 T C -0.829 173.862 174.700 -0.015 0.000 0.992 15 T CA -0.338 61.755 62.100 -0.012 0.000 4.072 15 T CB -0.372 68.476 68.868 -0.032 0.000 2.300 15 T HN 0.886 nan 8.240 nan 0.000 0.397 16 R N 0.570 121.073 120.500 0.005 0.000 1.709 16 R HA -0.118 4.222 4.340 0.000 0.000 0.388 16 R C -0.592 175.735 176.300 0.046 0.000 1.255 16 R CA 0.687 56.788 56.100 0.003 0.000 1.080 16 R CB -1.163 29.110 30.300 -0.045 0.000 3.200 16 R HN 0.864 nan 8.270 nan 0.000 0.488 17 D N 1.438 121.907 120.400 0.115 0.000 2.387 17 D HA 0.374 5.014 4.640 0.000 0.000 0.255 17 D C 1.087 177.575 176.300 0.312 0.000 1.081 17 D CA -0.451 53.719 54.000 0.285 0.000 0.994 17 D CB 0.422 41.363 40.800 0.235 0.000 1.127 17 D HN 0.292 nan 8.370 nan 0.000 0.513 18 W N 0.029 121.321 121.300 -0.013 0.000 1.543 18 W HA -0.100 4.560 4.660 0.000 0.000 0.293 18 W C 1.425 177.961 176.519 0.028 0.000 1.264 18 W CA 0.424 57.770 57.345 0.001 0.000 1.656 18 W CB 0.264 29.722 29.460 -0.004 0.000 1.508 18 W HN 0.516 nan 8.180 nan 0.000 0.788 19 E N -0.948 119.444 120.200 0.320 0.000 2.665 19 E HA 0.036 4.386 4.350 0.000 0.000 0.225 19 E C -0.567 176.188 176.600 0.259 0.000 0.922 19 E CA 0.142 56.671 56.400 0.216 0.000 1.242 19 E CB 0.692 30.477 29.700 0.142 0.000 1.197 19 E HN 0.115 nan 8.360 nan 0.000 0.581 20 S N 0.428 116.341 115.700 0.354 0.000 2.775 20 S HA 0.399 4.869 4.470 0.000 0.000 0.277 20 S C -1.186 173.650 174.600 0.392 0.000 1.156 20 S CA -0.685 57.760 58.200 0.407 0.000 1.081 20 S CB 0.545 64.051 63.200 0.509 0.000 1.054 20 S HN 0.142 nan 8.310 nan 0.000 0.482 21 R N 4.818 125.508 120.500 0.317 0.000 2.666 21 R HA 0.381 4.721 4.340 0.000 0.000 0.275 21 R C -0.750 175.724 176.300 0.291 0.000 1.266 21 R CA -0.539 55.642 56.100 0.135 0.000 1.401 21 R CB 0.400 30.760 30.300 0.100 0.000 1.145 21 R HN 0.598 nan 8.270 nan 0.000 0.581 22 W N 1.730 122.991 121.300 -0.065 0.000 3.127 22 W HA 0.413 5.073 4.660 0.000 0.000 0.330 22 W C -1.868 174.624 176.519 -0.044 0.000 1.187 22 W CA -1.462 55.921 57.345 0.065 0.000 1.198 22 W CB -0.002 29.456 29.460 -0.003 0.000 1.408 22 W HN 0.055 nan 8.180 nan 0.000 0.529 23 Y N 1.294 121.498 120.300 -0.159 0.000 2.534 23 Y HA 0.816 5.366 4.550 0.000 0.000 0.329 23 Y C 0.773 176.536 175.900 -0.229 0.000 1.154 23 Y CA -0.597 57.321 58.100 -0.302 0.000 1.192 23 Y CB 1.398 39.752 38.460 -0.176 0.000 1.275 23 Y HN 0.838 nan 8.280 nan 0.000 0.491 24 A N -0.390 122.370 122.820 -0.100 0.000 3.705 24 A HA 0.685 5.005 4.320 0.000 0.000 0.256 24 A C -0.589 176.980 177.584 -0.026 0.000 0.983 24 A CA -0.083 51.931 52.037 -0.038 0.000 0.545 24 A CB -0.138 18.859 19.000 -0.005 0.000 1.717 24 A HN 1.491 nan 8.150 nan 0.000 0.845 25 G N -0.850 107.986 108.800 0.060 0.000 2.561 25 G HA2 0.634 4.594 3.960 0.000 0.000 0.310 25 G HA3 0.634 4.594 3.960 0.000 0.000 0.310 25 G C -0.734 174.270 174.900 0.174 0.000 1.292 25 G CA 0.098 45.270 45.100 0.119 0.000 0.811 25 G HN 1.466 nan 8.290 nan 0.000 0.482 26 K N -0.479 120.001 120.400 0.133 0.000 2.508 26 K HA 0.195 4.515 4.320 0.000 0.000 0.273 26 K C 0.591 177.268 176.600 0.128 0.000 0.964 26 K CA 0.894 57.251 56.287 0.118 0.000 0.948 26 K CB 0.522 33.066 32.500 0.073 0.000 0.917 26 K HN 0.711 nan 8.250 nan 0.000 0.512 27 K N -0.623 119.854 120.400 0.128 0.000 3.529 27 K HA -0.270 4.050 4.320 0.000 0.000 0.313 27 K C 0.527 177.248 176.600 0.202 0.000 1.316 27 K CA 2.112 58.486 56.287 0.145 0.000 0.988 27 K CB -1.236 31.327 32.500 0.106 0.000 1.252 27 K HN 0.856 nan 8.250 nan 0.000 0.438 28 Q N -2.409 117.531 119.800 0.234 0.000 2.379 28 Q HA 0.363 4.703 4.340 0.000 0.000 0.184 28 Q C 1.219 177.453 176.000 0.389 0.000 0.663 28 Q CA 0.592 56.564 55.803 0.282 0.000 0.870 28 Q CB -0.410 28.463 28.738 0.225 0.000 1.238 28 Q HN 0.344 nan 8.270 nan 0.000 0.475 29 Y N 1.651 122.091 120.300 0.233 0.000 2.172 29 Y HA -0.410 4.140 4.550 0.000 0.000 0.280 29 Y C 2.287 178.344 175.900 0.262 0.000 1.209 29 Y CA 1.861 60.129 58.100 0.281 0.000 1.171 29 Y CB 0.194 38.701 38.460 0.078 0.000 0.965 29 Y HN 0.098 nan 8.280 nan 0.000 0.520 30 R N -0.765 119.902 120.500 0.280 0.000 2.096 30 R HA -0.190 4.150 4.340 0.000 0.000 0.235 30 R C 1.858 178.166 176.300 0.013 0.000 1.127 30 R CA 1.781 57.911 56.100 0.050 0.000 0.968 30 R CB -0.388 29.841 30.300 -0.118 0.000 0.861 30 R HN 0.473 nan 8.270 nan 0.000 0.440 31 H N 0.253 119.434 119.070 0.185 0.000 2.384 31 H HA 0.019 4.575 4.556 0.000 0.000 0.300 31 H C 2.118 177.509 175.328 0.106 0.000 1.057 31 H CA 1.264 57.386 56.048 0.123 0.000 1.370 31 H CB 0.083 29.901 29.762 0.093 0.000 1.417 31 H HN 0.205 nan 8.280 nan 0.000 0.527 32 L N 0.493 121.879 121.223 0.272 0.000 2.362 32 L HA -0.107 4.233 4.340 0.000 0.000 0.219 32 L C 2.372 179.199 176.870 -0.071 0.000 1.134 32 L CA 0.281 55.136 54.840 0.025 0.000 0.807 32 L CB -0.210 41.845 42.059 -0.007 0.000 0.927 32 L HN 0.100 nan 8.230 nan 0.000 0.447 33 L N -0.099 121.294 121.223 0.284 0.000 2.084 33 L HA -0.057 4.283 4.340 0.000 0.000 0.202 33 L C 2.153 179.119 176.870 0.160 0.000 1.074 33 L CA 1.270 56.321 54.840 0.351 0.000 0.757 33 L CB -0.449 41.927 42.059 0.528 0.000 0.918 33 L HN 0.096 nan 8.230 nan 0.000 0.444 34 L N -0.041 121.256 121.223 0.123 0.000 2.263 34 L HA -0.214 4.126 4.340 0.000 0.000 0.216 34 L C 2.273 179.175 176.870 0.054 0.000 1.111 34 L CA 1.904 56.789 54.840 0.076 0.000 0.773 34 L CB -0.820 41.276 42.059 0.060 0.000 0.906 34 L HN 0.572 nan 8.230 nan 0.000 0.439 35 E N -1.224 118.996 120.200 0.034 0.000 2.060 35 E HA -0.192 4.158 4.350 0.000 0.000 0.189 35 E C 1.809 178.391 176.600 -0.031 0.000 0.974 35 E CA 0.700 57.096 56.400 -0.007 0.000 0.808 35 E CB -0.064 29.611 29.700 -0.042 0.000 0.768 35 E HN 0.499 nan 8.360 nan 0.000 0.453 36 D N 0.311 120.675 120.400 -0.060 0.000 2.192 36 D HA -0.244 4.396 4.640 0.000 0.000 0.189 36 D C 1.978 178.287 176.300 0.014 0.000 1.007 36 D CA 1.475 55.441 54.000 -0.056 0.000 0.859 36 D CB 0.052 40.859 40.800 0.012 0.000 0.936 36 D HN 0.119 nan 8.370 nan 0.000 0.447 37 Q N 0.512 120.340 119.800 0.047 0.000 2.046 37 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 37 Q C 2.128 178.148 176.000 0.033 0.000 0.975 37 Q CA 1.173 57.007 55.803 0.053 0.000 0.836 37 Q CB -0.292 28.482 28.738 0.061 0.000 0.896 37 Q HN 0.170 nan 8.270 nan 0.000 0.428 38 R N -0.396 120.118 120.500 0.023 0.000 2.159 38 R HA -0.122 4.218 4.340 0.000 0.000 0.237 38 R C 1.985 178.291 176.300 0.010 0.000 1.131 38 R CA 1.197 57.306 56.100 0.016 0.000 0.982 38 R CB -0.263 30.045 30.300 0.012 0.000 0.868 38 R HN 0.316 nan 8.270 nan 0.000 0.453 39 I N -0.009 120.563 120.570 0.003 0.000 2.133 39 I HA -0.274 3.896 4.170 0.000 0.000 0.238 39 I C 2.220 178.346 176.117 0.015 0.000 1.074 39 I CA 1.413 62.713 61.300 -0.000 0.000 1.342 39 I CB -0.264 37.727 38.000 -0.016 0.000 1.053 39 I HN 0.114 nan 8.210 nan 0.000 0.404 40 R N 0.767 121.283 120.500 0.027 0.000 2.285 40 R HA -0.045 4.295 4.340 0.000 0.000 0.213 40 R C 2.201 178.520 176.300 0.032 0.000 1.068 40 R CA 0.989 57.112 56.100 0.039 0.000 1.004 40 R CB -0.375 29.958 30.300 0.055 0.000 0.873 40 R HN 0.487 nan 8.270 nan 0.000 0.467 41 G N 0.789 109.605 108.800 0.026 0.000 2.437 41 G HA2 -0.163 3.797 3.960 0.000 0.000 0.212 41 G HA3 -0.163 3.797 3.960 0.000 0.000 0.212 41 G C 1.219 176.129 174.900 0.017 0.000 1.174 41 G CA -0.118 44.994 45.100 0.020 0.000 0.811 41 G HN 0.098 nan 8.290 nan 0.000 0.537 42 L N 0.561 121.793 121.223 0.015 0.000 2.072 42 L HA 0.279 4.619 4.340 0.000 0.000 0.205 42 L C 2.679 179.559 176.870 0.017 0.000 1.079 42 L CA 1.098 55.946 54.840 0.013 0.000 0.752 42 L CB -0.586 41.478 42.059 0.008 0.000 0.906 42 L HN 0.157 nan 8.230 nan 0.000 0.436 43 L N -0.891 120.344 121.223 0.019 0.000 1.948 43 L HA -0.208 4.132 4.340 0.000 0.000 0.212 43 L C 2.563 179.455 176.870 0.037 0.000 1.074 43 L CA 1.417 56.272 54.840 0.024 0.000 0.753 43 L CB -0.833 41.241 42.059 0.025 0.000 0.888 43 L HN 0.231 nan 8.230 nan 0.000 0.432 44 E N 0.490 120.714 120.200 0.039 0.000 2.200 44 E HA -0.296 4.054 4.350 0.000 0.000 0.211 44 E C 1.896 178.530 176.600 0.056 0.000 1.048 44 E CA 1.670 58.096 56.400 0.045 0.000 0.851 44 E CB -0.213 29.500 29.700 0.021 0.000 0.747 44 E HN 0.474 nan 8.360 nan 0.000 0.462 45 K N 0.606 121.030 120.400 0.039 0.000 1.992 45 K HA -0.127 4.193 4.320 0.000 0.000 0.225 45 K C 1.317 177.958 176.600 0.069 0.000 1.020 45 K CA 1.180 57.494 56.287 0.044 0.000 1.042 45 K CB -0.378 32.138 32.500 0.026 0.000 0.772 45 K HN 0.181 nan 8.250 nan 0.000 0.444 46 E N 2.049 122.276 120.200 0.045 0.000 2.778 46 E HA -0.061 4.290 4.350 0.000 0.000 0.318 46 E C 0.371 176.992 176.600 0.035 0.000 1.309 46 E CA 0.418 56.841 56.400 0.038 0.000 1.419 46 E CB 0.106 29.819 29.700 0.020 0.000 1.150 46 E HN 0.236 nan 8.360 nan 0.000 0.492 47 L N 0.094 121.353 121.223 0.060 0.000 4.379 47 L HA 0.036 4.376 4.340 0.000 0.000 0.437 47 L C 1.053 177.971 176.870 0.079 0.000 0.984 47 L CA -0.082 54.787 54.840 0.049 0.000 1.693 47 L CB -0.460 41.628 42.059 0.049 0.000 1.966 47 L HN 0.234 nan 8.230 nan 0.000 0.629 48 Y N 1.104 121.397 120.300 -0.012 0.000 2.241 48 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 48 Y C 2.231 178.120 175.900 -0.018 0.000 1.166 48 Y CA 1.803 59.892 58.100 -0.017 0.000 1.203 48 Y CB -0.695 37.750 38.460 -0.025 0.000 0.977 48 Y HN 0.247 nan 8.280 nan 0.000 0.529 49 S N 0.074 115.631 115.700 -0.237 0.000 2.423 49 S HA -0.252 4.218 4.470 0.000 0.000 0.238 49 S C 2.174 176.623 174.600 -0.252 0.000 1.028 49 S CA 1.159 59.172 58.200 -0.312 0.000 1.000 49 S CB -0.639 62.472 63.200 -0.148 0.000 0.797 49 S HN 0.665 nan 8.310 nan 0.000 0.487 50 A N 0.104 122.839 122.820 -0.142 0.000 2.030 50 A HA 0.498 4.818 4.320 0.000 0.000 0.215 50 A C 1.567 179.117 177.584 -0.056 0.000 1.164 50 A CA 0.824 52.814 52.037 -0.078 0.000 0.697 50 A CB -0.524 18.461 19.000 -0.025 0.000 0.827 50 A HN 1.044 nan 8.150 nan 0.000 0.457 51 G N 0.299 109.087 108.800 -0.021 0.000 2.255 51 G HA2 -0.131 3.829 3.960 0.000 0.000 0.239 51 G HA3 -0.131 3.829 3.960 0.000 0.000 0.239 51 G C 0.071 175.038 174.900 0.113 0.000 1.083 51 G CA -0.119 45.034 45.100 0.088 0.000 0.826 51 G HN 1.419 nan 8.290 nan 0.000 0.493 52 L N -2.248 119.051 121.223 0.126 0.000 2.698 52 L HA 0.579 4.919 4.340 0.000 0.000 0.272 52 L C 1.251 178.184 176.870 0.104 0.000 1.154 52 L CA 0.302 55.208 54.840 0.109 0.000 0.964 52 L CB 0.218 42.338 42.059 0.101 0.000 1.272 52 L HN 0.323 nan 8.230 nan 0.000 0.483 53 A N 5.081 127.959 122.820 0.096 0.000 1.862 53 A HA 0.186 4.506 4.320 0.000 0.000 0.211 53 A C 1.299 178.925 177.584 0.071 0.000 1.220 53 A CA 0.334 52.411 52.037 0.067 0.000 0.616 53 A CB 0.050 19.076 19.000 0.043 0.000 0.878 53 A HN 0.803 nan 8.150 nan 0.000 0.453 54 R N -1.206 119.347 120.500 0.088 0.000 2.536 54 R HA 0.583 4.923 4.340 0.000 0.000 0.279 54 R C -1.519 174.950 176.300 0.282 0.000 1.001 54 R CA -0.341 55.812 56.100 0.090 0.000 1.027 54 R CB 1.837 31.987 30.300 -0.249 0.000 1.096 54 R HN 0.069 nan 8.270 nan 0.000 0.502 55 V N 2.601 122.652 119.914 0.228 0.000 2.670 55 V HA 0.079 4.199 4.120 0.000 0.000 0.258 55 V C -1.299 174.904 176.094 0.181 0.000 0.906 55 V CA -0.851 61.566 62.300 0.195 0.000 0.887 55 V CB 0.970 32.866 31.823 0.120 0.000 1.059 55 V HN 0.713 nan 8.190 nan 0.000 0.484 56 D N 3.281 123.829 120.400 0.246 0.000 2.425 56 D HA 0.458 5.098 4.640 0.000 0.000 0.247 56 D C -0.135 176.243 176.300 0.130 0.000 1.147 56 D CA 0.545 54.667 54.000 0.202 0.000 0.879 56 D CB 1.572 42.523 40.800 0.252 0.000 1.179 56 D HN 0.343 nan 8.370 nan 0.000 0.456 57 I N 2.042 122.693 120.570 0.134 0.000 2.478 57 I HA 0.189 4.359 4.170 0.000 0.000 0.287 57 I C 0.239 176.427 176.117 0.118 0.000 1.042 57 I CA -0.550 60.800 61.300 0.083 0.000 1.067 57 I CB 1.526 39.550 38.000 0.041 0.000 1.233 57 I HN 0.177 nan 8.210 nan 0.000 0.431 58 E N 6.136 126.383 120.200 0.078 0.000 2.334 58 E HA 0.739 5.089 4.350 0.000 0.000 0.256 58 E C -0.949 175.690 176.600 0.065 0.000 0.958 58 E CA -1.115 55.362 56.400 0.129 0.000 0.821 58 E CB 2.481 32.248 29.700 0.112 0.000 1.269 58 E HN 0.412 nan 8.360 nan 0.000 0.413 59 R N -0.749 119.837 120.500 0.144 0.000 2.664 59 R HA 0.584 4.924 4.340 0.000 0.000 0.266 59 R C -1.496 174.874 176.300 0.118 0.000 1.046 59 R CA -0.585 55.571 56.100 0.093 0.000 0.885 59 R CB 1.909 32.242 30.300 0.055 0.000 1.254 59 R HN 0.565 nan 8.270 nan 0.000 0.465 60 A N 0.996 123.850 122.820 0.057 0.000 2.639 60 A HA 0.570 4.890 4.320 0.000 0.000 0.221 60 A C -0.454 177.140 177.584 0.018 0.000 0.879 60 A CA 0.402 52.458 52.037 0.031 0.000 1.189 60 A CB 0.573 19.574 19.000 0.003 0.000 1.231 60 A HN 1.457 nan 8.150 nan 0.000 0.457 61 A N -0.049 122.788 122.820 0.029 0.000 1.997 61 A HA 0.226 4.546 4.320 0.000 0.000 0.385 61 A C 0.219 177.803 177.584 -0.000 0.000 0.995 61 A CA 0.552 52.599 52.037 0.018 0.000 0.566 61 A CB -2.111 16.898 19.000 0.015 0.000 2.157 61 A HN 1.640 nan 8.150 nan 0.000 0.333 62 D N -0.079 120.315 120.400 -0.010 0.000 2.772 62 D HA -0.214 4.426 4.640 0.000 0.000 0.233 62 D C 0.590 176.878 176.300 -0.020 0.000 1.143 62 D CA 2.282 56.271 54.000 -0.018 0.000 0.700 62 D CB -0.832 39.960 40.800 -0.013 0.000 1.076 62 D HN 0.808 nan 8.370 nan 0.000 0.430 63 N N -1.129 117.558 118.700 -0.022 0.000 3.170 63 N HA 0.223 4.963 4.740 0.000 0.000 0.235 63 N C -0.641 174.851 175.510 -0.030 0.000 1.037 63 N CA 0.718 53.757 53.050 -0.020 0.000 1.160 63 N CB 0.664 39.146 38.487 -0.009 0.000 1.606 63 N HN 0.290 nan 8.380 nan 0.000 0.580 64 V N -0.451 119.440 119.914 -0.037 0.000 3.796 64 V HA -0.064 4.056 4.120 0.000 0.000 0.495 64 V C -0.366 175.709 176.094 -0.032 0.000 0.682 64 V CA -0.659 61.608 62.300 -0.055 0.000 1.997 64 V CB -2.073 29.695 31.823 -0.092 0.000 2.406 64 V HN 0.357 nan 8.190 nan 0.000 0.506 65 A N 4.250 127.063 122.820 -0.013 0.000 2.293 65 A HA 0.959 5.279 4.320 0.000 0.000 0.302 65 A C 0.338 177.921 177.584 -0.002 0.000 1.119 65 A CA -0.198 51.838 52.037 -0.002 0.000 0.823 65 A CB 1.951 20.962 19.000 0.018 0.000 1.097 65 A HN 2.506 nan 8.150 nan 0.000 0.491 66 V N 2.046 121.955 119.914 -0.008 0.000 2.818 66 V HA 0.327 4.447 4.120 0.000 0.000 0.256 66 V C -0.565 175.507 176.094 -0.037 0.000 0.925 66 V CA -0.153 62.142 62.300 -0.008 0.000 0.908 66 V CB 1.107 32.921 31.823 -0.015 0.000 1.052 66 V HN 0.874 nan 8.190 nan 0.000 0.498 67 T N 5.566 120.086 114.554 -0.056 0.000 3.364 67 T HA 0.335 4.685 4.350 0.000 0.000 0.323 67 T C 0.279 174.751 174.700 -0.381 0.000 1.323 67 T CA -0.069 61.919 62.100 -0.187 0.000 1.073 67 T CB 0.471 69.222 68.868 -0.195 0.000 1.150 67 T HN 0.500 nan 8.240 nan 0.000 0.727 68 V N 3.799 123.584 119.914 -0.214 0.000 2.901 68 V HA 0.068 4.188 4.120 0.000 0.000 0.307 68 V C 0.303 176.220 176.094 -0.295 0.000 1.084 68 V CA 0.054 62.273 62.300 -0.135 0.000 1.184 68 V CB -0.076 31.726 31.823 -0.035 0.000 0.941 68 V HN 0.771 nan 8.190 nan 0.000 0.493 69 H N 1.720 120.807 119.070 0.028 0.000 2.569 69 H HA 0.849 5.405 4.556 0.000 0.000 0.357 69 H C -0.641 174.700 175.328 0.022 0.000 1.153 69 H CA -0.725 55.337 56.048 0.024 0.000 1.193 69 H CB 1.841 31.620 29.762 0.027 0.000 1.602 69 H HN 0.425 nan 8.280 nan 0.000 0.523 70 V N 0.333 120.323 119.914 0.126 0.000 3.077 70 V HA 0.397 4.517 4.120 0.000 0.000 0.299 70 V C 0.629 176.755 176.094 0.054 0.000 1.276 70 V CA -0.495 61.847 62.300 0.071 0.000 0.993 70 V CB 1.954 33.797 31.823 0.033 0.000 1.076 70 V HN 0.960 nan 8.190 nan 0.000 0.434 71 A N 1.816 124.657 122.820 0.036 0.000 2.016 71 A HA 0.206 4.526 4.320 0.000 0.000 0.217 71 A C 0.858 178.449 177.584 0.011 0.000 1.162 71 A CA 1.205 53.257 52.037 0.024 0.000 0.662 71 A CB -0.034 18.975 19.000 0.015 0.000 0.812 71 A HN 0.625 nan 8.150 nan 0.000 0.450 72 K N 0.016 120.418 120.400 0.003 0.000 2.756 72 K HA 0.279 4.599 4.320 0.000 0.000 0.218 72 K C -2.764 173.828 176.600 -0.012 0.000 1.057 72 K CA -1.477 54.806 56.287 -0.007 0.000 1.056 72 K CB 1.789 34.279 32.500 -0.015 0.000 1.235 72 K HN 0.020 nan 8.250 nan 0.000 0.547 73 P HA 0.011 nan 4.420 nan 0.000 0.261 73 P C 0.940 178.229 177.300 -0.019 0.000 1.650 73 P CA 0.024 63.116 63.100 -0.013 0.000 0.846 73 P CB 0.149 31.842 31.700 -0.010 0.000 1.758 74 G N 1.338 110.124 108.800 -0.024 0.000 2.550 74 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 74 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 74 G C 0.784 175.668 174.900 -0.026 0.000 1.113 74 G CA 0.746 45.831 45.100 -0.026 0.000 0.748 74 G HN 0.436 nan 8.290 nan 0.000 0.585 75 V N -1.531 118.366 119.914 -0.029 0.000 2.267 75 V HA 0.638 4.758 4.120 0.000 0.000 0.254 75 V C 0.497 176.578 176.094 -0.021 0.000 1.144 75 V CA -0.442 61.842 62.300 -0.027 0.000 0.992 75 V CB 0.821 32.625 31.823 -0.032 0.000 1.199 75 V HN 0.016 nan 8.190 nan 0.000 0.493 76 V N 4.279 124.181 119.914 -0.019 0.000 3.103 76 V HA 0.134 4.254 4.120 0.000 0.000 0.250 76 V C 0.767 176.852 176.094 -0.015 0.000 1.749 76 V CA 0.218 62.508 62.300 -0.017 0.000 1.013 76 V CB -0.103 31.710 31.823 -0.017 0.000 0.930 76 V HN 0.922 nan 8.190 nan 0.000 0.384 77 I N 1.674 122.235 120.570 -0.015 0.000 2.735 77 I HA -0.123 4.047 4.170 0.000 0.000 0.129 77 I C 0.858 176.968 176.117 -0.012 0.000 0.883 77 I CA 0.906 62.197 61.300 -0.013 0.000 2.782 77 I CB -1.317 36.675 38.000 -0.013 0.000 0.556 77 I HN 0.503 nan 8.210 nan 0.000 0.352 78 G N 5.429 114.223 108.800 -0.011 0.000 2.942 78 G HA2 -0.261 3.699 3.960 0.000 0.000 0.290 78 G HA3 -0.261 3.699 3.960 0.000 0.000 0.290 78 G C 1.217 176.112 174.900 -0.010 0.000 0.295 78 G CA 0.324 45.418 45.100 -0.010 0.000 1.201 78 G HN 0.976 nan 8.290 nan 0.000 0.204 79 R N 2.635 123.129 120.500 -0.009 0.000 2.402 79 R HA -0.256 4.084 4.340 0.000 0.000 0.201 79 R C 2.490 178.785 176.300 -0.009 0.000 1.053 79 R CA 2.260 58.354 56.100 -0.009 0.000 0.698 79 R CB -1.368 28.927 30.300 -0.008 0.000 0.892 79 R HN 1.060 nan 8.270 nan 0.000 0.355 80 G N -0.433 108.362 108.800 -0.008 0.000 3.318 80 G HA2 0.171 4.131 3.960 0.000 0.000 0.230 80 G HA3 0.171 4.131 3.960 0.000 0.000 0.230 80 G C 0.742 175.638 174.900 -0.008 0.000 1.317 80 G CA 0.575 45.670 45.100 -0.008 0.000 1.197 80 G HN 0.532 nan 8.290 nan 0.000 0.514 81 G N -0.981 107.814 108.800 -0.008 0.000 3.735 81 G HA2 0.461 4.421 3.960 0.000 0.000 0.283 81 G HA3 0.461 4.421 3.960 0.000 0.000 0.283 81 G C 0.234 175.128 174.900 -0.010 0.000 1.007 81 G CA 0.518 45.613 45.100 -0.009 0.000 0.821 81 G HN 0.443 nan 8.290 nan 0.000 0.505 82 E N -0.404 119.790 120.200 -0.009 0.000 3.217 82 E HA -0.317 4.033 4.350 0.000 0.000 0.228 82 E C 0.873 177.466 176.600 -0.011 0.000 1.379 82 E CA 1.439 57.834 56.400 -0.010 0.000 1.960 82 E CB -0.881 28.814 29.700 -0.009 0.000 2.076 82 E HN 0.322 nan 8.360 nan 0.000 0.539 83 R N -0.624 119.870 120.500 -0.011 0.000 3.804 83 R HA -0.230 4.110 4.340 0.000 0.000 0.286 83 R C 0.829 177.121 176.300 -0.013 0.000 1.192 83 R CA 1.949 58.041 56.100 -0.013 0.000 0.801 83 R CB -1.267 29.024 30.300 -0.015 0.000 1.180 83 R HN 0.422 nan 8.270 nan 0.000 0.509 84 I N -4.087 116.476 120.570 -0.012 0.000 3.295 84 I HA 0.016 4.186 4.170 0.000 0.000 0.269 84 I C 1.719 177.829 176.117 -0.012 0.000 1.032 84 I CA 0.269 61.561 61.300 -0.013 0.000 1.577 84 I CB -1.224 36.767 38.000 -0.014 0.000 1.927 84 I HN 0.085 nan 8.210 nan 0.000 0.361 85 R N 2.214 122.707 120.500 -0.011 0.000 2.581 85 R HA -0.203 4.137 4.340 0.000 0.000 0.185 85 R C 2.004 178.299 176.300 -0.009 0.000 0.856 85 R CA 2.725 58.819 56.100 -0.010 0.000 0.824 85 R CB -1.368 28.927 30.300 -0.009 0.000 0.653 85 R HN 0.139 nan 8.270 nan 0.000 0.474 86 V N 0.955 120.864 119.914 -0.008 0.000 2.660 86 V HA -0.208 3.912 4.120 0.000 0.000 0.257 86 V C 1.984 178.074 176.094 -0.007 0.000 1.088 86 V CA 1.765 64.061 62.300 -0.007 0.000 1.106 86 V CB -0.456 31.363 31.823 -0.006 0.000 0.686 86 V HN 0.357 nan 8.190 nan 0.000 0.481 87 L N 1.165 122.384 121.223 -0.008 0.000 1.937 87 L HA -0.133 4.208 4.340 0.000 0.000 0.213 87 L C 2.455 179.320 176.870 -0.008 0.000 1.077 87 L CA 2.576 57.412 54.840 -0.007 0.000 0.758 87 L CB -1.984 40.070 42.059 -0.008 0.000 0.888 87 L HN 0.510 nan 8.230 nan 0.000 0.433 88 R N 0.369 120.863 120.500 -0.011 0.000 2.389 88 R HA -0.065 4.275 4.340 0.000 0.000 0.210 88 R C 1.282 177.574 176.300 -0.013 0.000 1.157 88 R CA 0.851 56.944 56.100 -0.013 0.000 1.169 88 R CB -0.275 30.016 30.300 -0.016 0.000 1.004 88 R HN 0.608 nan 8.270 nan 0.000 0.482 89 E N 0.089 120.282 120.200 -0.011 0.000 2.571 89 E HA -0.077 4.273 4.350 0.000 0.000 0.204 89 E C 1.113 177.707 176.600 -0.010 0.000 0.851 89 E CA -0.108 56.285 56.400 -0.011 0.000 1.358 89 E CB 0.046 29.740 29.700 -0.010 0.000 1.327 89 E HN 0.209 nan 8.360 nan 0.000 0.665 90 E N 0.948 121.144 120.200 -0.008 0.000 2.253 90 E HA -0.212 4.138 4.350 0.000 0.000 0.202 90 E C 1.755 178.351 176.600 -0.007 0.000 1.014 90 E CA 1.132 57.529 56.400 -0.006 0.000 0.823 90 E CB -0.197 29.501 29.700 -0.004 0.000 0.736 90 E HN 0.281 nan 8.360 nan 0.000 0.478 91 L N 0.156 121.374 121.223 -0.009 0.000 2.043 91 L HA -0.143 4.197 4.340 0.000 0.000 0.212 91 L C 1.985 178.847 176.870 -0.013 0.000 1.075 91 L CA 1.795 56.628 54.840 -0.011 0.000 0.752 91 L CB -1.094 40.956 42.059 -0.015 0.000 0.891 91 L HN 0.144 nan 8.230 nan 0.000 0.432 92 A N -0.689 122.123 122.820 -0.014 0.000 2.305 92 A HA 0.002 4.322 4.320 0.000 0.000 0.236 92 A C 1.325 178.902 177.584 -0.012 0.000 1.392 92 A CA 0.288 52.316 52.037 -0.015 0.000 1.205 92 A CB -0.779 18.212 19.000 -0.015 0.000 0.881 92 A HN 0.150 nan 8.150 nan 0.000 0.558 93 K N 0.231 120.626 120.400 -0.009 0.000 3.135 93 K HA 0.414 4.735 4.320 0.000 0.000 0.210 93 K C 0.052 176.649 176.600 -0.006 0.000 1.176 93 K CA 0.029 56.312 56.287 -0.007 0.000 1.064 93 K CB -0.406 32.092 32.500 -0.005 0.000 1.009 93 K HN 0.681 nan 8.250 nan 0.000 0.472 94 L N -5.288 115.930 121.223 -0.008 0.000 2.073 94 L HA 0.069 4.409 4.340 0.000 0.000 0.516 94 L C 0.211 177.074 176.870 -0.012 0.000 0.774 94 L CA 0.819 55.655 54.840 -0.007 0.000 1.941 94 L CB -0.833 41.225 42.059 -0.001 0.000 1.388 94 L HN -0.062 nan 8.230 nan 0.000 0.397 95 T N -0.693 113.852 114.554 -0.016 0.000 3.156 95 T HA 0.553 4.904 4.350 0.000 0.000 0.236 95 T C 1.565 176.251 174.700 -0.024 0.000 0.978 95 T CA 1.706 63.792 62.100 -0.025 0.000 1.240 95 T CB 0.068 68.919 68.868 -0.029 0.000 0.951 95 T HN 1.014 nan 8.240 nan 0.000 0.420 96 G N 2.264 111.052 108.800 -0.021 0.000 2.562 96 G HA2 -0.329 3.631 3.960 0.000 0.000 0.241 96 G HA3 -0.329 3.631 3.960 0.000 0.000 0.241 96 G C 0.308 175.196 174.900 -0.021 0.000 1.120 96 G CA 0.693 45.781 45.100 -0.019 0.000 0.673 96 G HN 0.543 nan 8.290 nan 0.000 0.519 97 K N 1.012 121.396 120.400 -0.026 0.000 2.397 97 K HA 0.081 4.401 4.320 0.000 0.000 0.265 97 K C 0.597 177.182 176.600 -0.026 0.000 0.982 97 K CA 0.004 56.274 56.287 -0.028 0.000 0.931 97 K CB 0.143 32.620 32.500 -0.038 0.000 0.943 97 K HN 0.263 nan 8.250 nan 0.000 0.501 98 N N 2.452 121.138 118.700 -0.024 0.000 2.453 98 N HA -0.073 4.667 4.740 0.000 0.000 0.302 98 N C -0.504 174.992 175.510 -0.023 0.000 1.241 98 N CA 0.028 53.066 53.050 -0.021 0.000 1.129 98 N CB -0.422 38.054 38.487 -0.018 0.000 1.482 98 N HN 0.403 nan 8.380 nan 0.000 0.494 99 V N 1.080 120.980 119.914 -0.023 0.000 2.509 99 V HA 0.256 4.376 4.120 0.000 0.000 0.297 99 V C 0.867 176.948 176.094 -0.021 0.000 1.014 99 V CA -0.281 62.005 62.300 -0.024 0.000 1.127 99 V CB 0.221 32.031 31.823 -0.022 0.000 0.925 99 V HN 0.512 nan 8.190 nan 0.000 0.480 100 A N 5.884 128.691 122.820 -0.022 0.000 3.214 100 A HA 0.506 4.826 4.320 0.000 0.000 0.304 100 A C 0.107 177.677 177.584 -0.024 0.000 0.969 100 A CA -0.483 51.542 52.037 -0.020 0.000 0.986 100 A CB -0.090 18.900 19.000 -0.017 0.000 1.073 100 A HN 1.037 nan 8.150 nan 0.000 0.487 101 L N 1.809 123.017 121.223 -0.025 0.000 2.451 101 L HA 0.074 4.415 4.340 0.000 0.000 0.272 101 L C -0.068 176.780 176.870 -0.037 0.000 1.258 101 L CA -0.270 54.552 54.840 -0.030 0.000 1.132 101 L CB -0.387 41.657 42.059 -0.025 0.000 1.361 101 L HN 0.549 nan 8.230 nan 0.000 0.438 102 N N 2.285 120.957 118.700 -0.047 0.000 2.294 102 N HA 0.376 5.116 4.740 0.000 0.000 0.275 102 N C -0.630 174.834 175.510 -0.076 0.000 1.291 102 N CA -0.285 52.731 53.050 -0.056 0.000 0.933 102 N CB 0.996 39.448 38.487 -0.058 0.000 1.096 102 N HN 0.179 nan 8.380 nan 0.000 0.525 103 V N 0.234 120.098 119.914 -0.083 0.000 2.891 103 V HA 0.224 4.344 4.120 0.000 0.000 0.304 103 V C -0.919 175.121 176.094 -0.090 0.000 1.171 103 V CA -0.802 61.444 62.300 -0.090 0.000 0.943 103 V CB 2.232 34.025 31.823 -0.051 0.000 1.037 103 V HN 0.434 nan 8.190 nan 0.000 0.427 104 Q N 2.308 122.042 119.800 -0.110 0.000 2.377 104 Q HA 0.498 4.839 4.340 0.000 0.000 0.271 104 Q C -0.833 175.181 176.000 0.023 0.000 1.077 104 Q CA -0.514 55.265 55.803 -0.041 0.000 0.820 104 Q CB 3.123 31.835 28.738 -0.043 0.000 1.347 104 Q HN 0.859 nan 8.270 nan 0.000 0.444 105 E N 1.728 121.951 120.200 0.037 0.000 2.156 105 E HA 0.334 4.684 4.350 0.000 0.000 0.279 105 E C -1.074 175.559 176.600 0.056 0.000 0.965 105 E CA -0.491 55.931 56.400 0.038 0.000 0.789 105 E CB 1.222 30.934 29.700 0.020 0.000 1.098 105 E HN 0.245 nan 8.360 nan 0.000 0.397 106 V N 6.594 126.541 119.914 0.056 0.000 2.240 106 V HA 0.027 4.148 4.120 0.000 0.000 0.265 106 V C 1.109 177.218 176.094 0.027 0.000 1.073 106 V CA -0.286 62.043 62.300 0.049 0.000 0.857 106 V CB 0.457 32.312 31.823 0.053 0.000 1.114 106 V HN 0.850 nan 8.190 nan 0.000 0.469 107 Q N 1.768 121.580 119.800 0.021 0.000 2.052 107 Q HA -0.287 4.053 4.340 0.000 0.000 0.236 107 Q C 1.281 177.285 176.000 0.007 0.000 1.074 107 Q CA 2.295 58.105 55.803 0.012 0.000 0.921 107 Q CB -0.217 28.527 28.738 0.009 0.000 1.038 107 Q HN 0.722 nan 8.270 nan 0.000 0.453 108 N N 0.288 118.991 118.700 0.005 0.000 2.408 108 N HA 0.089 4.829 4.740 0.000 0.000 0.257 108 N C -2.232 173.279 175.510 0.003 0.000 1.064 108 N CA -1.495 51.556 53.050 0.002 0.000 0.952 108 N CB 1.371 39.857 38.487 -0.002 0.000 1.093 108 N HN -0.034 nan 8.380 nan 0.000 0.490 109 P HA 0.093 nan 4.420 nan 0.000 0.221 109 P C 0.746 178.046 177.300 0.001 0.000 1.155 109 P CA 0.463 63.565 63.100 0.003 0.000 0.812 109 P CB 0.460 32.160 31.700 -0.000 0.000 0.801 110 N N -0.289 118.411 118.700 -0.001 0.000 2.348 110 N HA -0.094 4.646 4.740 0.000 0.000 0.185 110 N C 1.374 176.885 175.510 0.002 0.000 1.019 110 N CA 1.026 54.075 53.050 -0.001 0.000 0.880 110 N CB -0.469 38.017 38.487 -0.002 0.000 0.965 110 N HN 0.269 nan 8.380 nan 0.000 0.437 111 L N -0.668 120.556 121.223 0.001 0.000 2.585 111 L HA 0.157 4.497 4.340 0.000 0.000 0.226 111 L C 0.795 177.668 176.870 0.004 0.000 1.113 111 L CA -0.062 54.779 54.840 0.002 0.000 0.876 111 L CB 0.106 42.163 42.059 -0.005 0.000 1.072 111 L HN -0.087 nan 8.230 nan 0.000 0.468 112 S N 0.180 115.882 115.700 0.004 0.000 2.465 112 S HA 0.457 4.928 4.470 0.000 0.000 0.279 112 S C 1.074 175.676 174.600 0.003 0.000 1.201 112 S CA 0.046 58.247 58.200 0.003 0.000 1.053 112 S CB 1.644 64.847 63.200 0.005 0.000 0.953 112 S HN 0.269 nan 8.310 nan 0.000 0.488 113 A N 7.852 130.674 122.820 0.003 0.000 1.828 113 A HA 0.103 4.423 4.320 0.000 0.000 0.215 113 A C -0.626 176.943 177.584 -0.026 0.000 1.203 113 A CA 1.215 53.247 52.037 -0.008 0.000 0.614 113 A CB -1.963 17.028 19.000 -0.014 0.000 0.844 113 A HN 0.693 nan 8.150 nan 0.000 0.445 114 P HA -0.164 nan 4.420 nan 0.000 0.220 114 P C 1.260 178.550 177.300 -0.017 0.000 1.142 114 P CA 0.913 63.995 63.100 -0.029 0.000 0.801 114 P CB -0.084 31.617 31.700 0.002 0.000 0.764 115 L N -1.372 119.849 121.223 -0.003 0.000 2.004 115 L HA -0.108 4.232 4.340 0.000 0.000 0.205 115 L C 2.286 179.153 176.870 -0.004 0.000 1.089 115 L CA 1.270 56.115 54.840 0.008 0.000 0.756 115 L CB -1.278 40.787 42.059 0.011 0.000 0.900 115 L HN -0.184 nan 8.230 nan 0.000 0.440 116 V N 0.606 120.516 119.914 -0.008 0.000 2.428 116 V HA -0.371 3.749 4.120 0.000 0.000 0.255 116 V C 2.735 178.817 176.094 -0.021 0.000 1.080 116 V CA 1.789 64.081 62.300 -0.013 0.000 1.083 116 V CB -1.544 30.275 31.823 -0.006 0.000 0.665 116 V HN 0.552 nan 8.190 nan 0.000 0.461 117 A N 0.069 122.870 122.820 -0.030 0.000 1.869 117 A HA -0.361 3.959 4.320 0.000 0.000 0.218 117 A C 2.242 179.791 177.584 -0.059 0.000 1.203 117 A CA 2.522 54.530 52.037 -0.049 0.000 0.638 117 A CB -0.628 18.323 19.000 -0.081 0.000 0.831 117 A HN 0.655 nan 8.150 nan 0.000 0.450 118 Q N -1.467 118.300 119.800 -0.054 0.000 2.079 118 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 118 Q C 2.304 178.291 176.000 -0.022 0.000 0.974 118 Q CA 0.984 56.760 55.803 -0.046 0.000 0.840 118 Q CB -0.289 28.462 28.738 0.022 0.000 0.898 118 Q HN 0.539 nan 8.270 nan 0.000 0.430 119 R N 0.856 121.346 120.500 -0.017 0.000 2.165 119 R HA -0.216 4.124 4.340 0.000 0.000 0.254 119 R C 1.786 178.050 176.300 -0.061 0.000 1.153 119 R CA 1.695 57.773 56.100 -0.037 0.000 0.971 119 R CB -0.477 29.802 30.300 -0.034 0.000 0.878 119 R HN 0.243 nan 8.270 nan 0.000 0.449 120 V N 0.040 119.925 119.914 -0.047 0.000 2.436 120 V HA 0.002 4.122 4.120 0.000 0.000 0.240 120 V C 2.344 178.416 176.094 -0.037 0.000 1.040 120 V CA 1.288 63.562 62.300 -0.043 0.000 1.052 120 V CB -0.766 31.045 31.823 -0.019 0.000 0.707 120 V HN 0.441 nan 8.190 nan 0.000 0.469 121 A N -0.341 122.456 122.820 -0.039 0.000 2.255 121 A HA -0.261 4.059 4.320 0.000 0.000 0.218 121 A C 2.003 179.560 177.584 -0.045 0.000 1.175 121 A CA 1.993 54.002 52.037 -0.046 0.000 0.682 121 A CB -0.454 18.485 19.000 -0.103 0.000 0.784 121 A HN 0.707 nan 8.150 nan 0.000 0.482 122 E N -0.974 119.199 120.200 -0.045 0.000 2.099 122 E HA -0.065 4.285 4.350 0.000 0.000 0.191 122 E C 1.639 178.199 176.600 -0.068 0.000 0.962 122 E CA 0.509 56.884 56.400 -0.041 0.000 0.826 122 E CB -0.119 29.561 29.700 -0.034 0.000 0.788 122 E HN 0.726 nan 8.360 nan 0.000 0.461 123 Q N 0.199 119.926 119.800 -0.121 0.000 2.557 123 Q HA -0.049 4.291 4.340 0.000 0.000 0.217 123 Q C 0.936 176.959 176.000 0.038 0.000 0.978 123 Q CA 0.350 56.047 55.803 -0.177 0.000 0.950 123 Q CB 0.215 28.779 28.738 -0.290 0.000 0.991 123 Q HN 0.194 nan 8.270 nan 0.000 0.533 124 I N -0.492 120.099 120.570 0.036 0.000 3.939 124 I HA -0.054 4.116 4.170 0.000 0.000 0.313 124 I C 1.255 177.411 176.117 0.066 0.000 1.274 124 I CA 0.675 62.021 61.300 0.076 0.000 1.301 124 I CB 0.454 38.490 38.000 0.060 0.000 1.105 124 I HN 0.081 nan 8.210 nan 0.000 0.427 125 E N 0.000 120.221 120.200 0.034 0.000 2.447 125 E HA 0.073 4.423 4.350 0.000 0.000 0.195 125 E C 1.702 178.333 176.600 0.052 0.000 1.028 125 E CA 0.188 56.597 56.400 0.015 0.000 0.876 125 E CB 0.054 29.752 29.700 -0.004 0.000 0.885 125 E HN 0.316 nan 8.360 nan 0.000 0.500 126 R N 0.666 121.225 120.500 0.099 0.000 2.310 126 R HA 0.146 4.486 4.340 0.000 0.000 0.202 126 R C 0.038 176.493 176.300 0.260 0.000 0.933 126 R CA -0.007 56.211 56.100 0.196 0.000 1.054 126 R CB 0.154 30.605 30.300 0.251 0.000 0.985 126 R HN -0.062 nan 8.270 nan 0.000 0.489 127 R N -1.744 118.871 120.500 0.190 0.000 3.953 127 R HA -0.195 4.145 4.340 0.000 0.000 0.340 127 R C -0.536 175.864 176.300 0.168 0.000 1.195 127 R CA 0.630 56.823 56.100 0.156 0.000 0.929 127 R CB -2.769 27.590 30.300 0.099 0.000 1.402 127 R HN 0.058 nan 8.270 nan 0.000 0.540 128 F N 0.742 120.710 119.950 0.031 0.000 2.490 128 F HA 0.287 4.814 4.527 0.000 0.000 0.336 128 F C 1.539 177.355 175.800 0.027 0.000 1.178 128 F CA 0.041 58.055 58.000 0.024 0.000 1.301 128 F CB 0.414 39.426 39.000 0.020 0.000 1.175 128 F HN 0.182 nan 8.300 nan 0.000 0.593 129 A N 3.473 126.367 122.820 0.123 0.000 2.752 129 A HA 0.266 4.586 4.320 0.000 0.000 0.292 129 A C 1.182 178.840 177.584 0.124 0.000 1.597 129 A CA -0.140 51.948 52.037 0.085 0.000 1.241 129 A CB -1.243 17.780 19.000 0.039 0.000 1.061 129 A HN 0.720 nan 8.150 nan 0.000 0.576 130 V N 3.505 123.486 119.914 0.112 0.000 2.223 130 V HA -0.389 3.731 4.120 0.000 0.000 0.253 130 V C 2.547 178.684 176.094 0.071 0.000 1.061 130 V CA 2.638 64.995 62.300 0.095 0.000 1.035 130 V CB -0.943 30.928 31.823 0.080 0.000 0.653 130 V HN 0.980 nan 8.190 nan 0.000 0.454 131 R N -0.115 120.419 120.500 0.056 0.000 2.377 131 R HA -0.116 4.224 4.340 0.000 0.000 0.207 131 R C 2.237 178.563 176.300 0.043 0.000 1.075 131 R CA 1.223 57.350 56.100 0.044 0.000 1.035 131 R CB -0.222 30.103 30.300 0.042 0.000 0.857 131 R HN 0.531 nan 8.270 nan 0.000 0.475 132 R N -0.959 119.576 120.500 0.059 0.000 2.128 132 R HA 0.137 4.477 4.340 0.000 0.000 0.211 132 R C 1.918 178.259 176.300 0.067 0.000 1.067 132 R CA 0.913 57.051 56.100 0.063 0.000 1.010 132 R CB -0.029 30.317 30.300 0.078 0.000 0.922 132 R HN 0.259 nan 8.270 nan 0.000 0.457 133 A N 1.321 124.192 122.820 0.084 0.000 1.969 133 A HA -0.089 4.231 4.320 0.000 0.000 0.218 133 A C 1.867 179.462 177.584 0.019 0.000 1.169 133 A CA 0.938 53.009 52.037 0.057 0.000 0.635 133 A CB -0.280 18.751 19.000 0.052 0.000 0.810 133 A HN 0.218 nan 8.150 nan 0.000 0.445 134 I N -0.240 120.339 120.570 0.015 0.000 2.233 134 I HA -0.142 4.028 4.170 0.000 0.000 0.243 134 I C 2.079 178.180 176.117 -0.026 0.000 1.093 134 I CA 1.163 62.455 61.300 -0.014 0.000 1.380 134 I CB -1.288 36.700 38.000 -0.019 0.000 1.067 134 I HN 0.195 nan 8.210 nan 0.000 0.413 135 K N 0.983 121.378 120.400 -0.008 0.000 2.152 135 K HA -0.177 4.144 4.320 0.000 0.000 0.206 135 K C 2.048 178.645 176.600 -0.006 0.000 1.048 135 K CA 1.354 57.636 56.287 -0.009 0.000 0.933 135 K CB -0.066 32.439 32.500 0.010 0.000 0.721 135 K HN 0.573 nan 8.250 nan 0.000 0.447 136 Q N -0.686 119.116 119.800 0.004 0.000 2.263 136 Q HA 0.144 4.484 4.340 0.000 0.000 0.196 136 Q C 2.156 178.153 176.000 -0.006 0.000 0.965 136 Q CA 0.643 56.449 55.803 0.005 0.000 0.851 136 Q CB -0.246 28.503 28.738 0.019 0.000 0.948 136 Q HN 0.202 nan 8.270 nan 0.000 0.516 137 A N 0.907 123.721 122.820 -0.011 0.000 2.054 137 A HA -0.180 4.141 4.320 0.000 0.000 0.223 137 A C 2.091 179.665 177.584 -0.016 0.000 1.169 137 A CA 1.773 53.800 52.037 -0.017 0.000 0.655 137 A CB -0.568 18.420 19.000 -0.021 0.000 0.812 137 A HN 0.233 nan 8.150 nan 0.000 0.462 138 V N -1.177 118.722 119.914 -0.025 0.000 3.644 138 V HA -0.005 4.115 4.120 0.000 0.000 0.267 138 V C 2.086 178.166 176.094 -0.023 0.000 1.277 138 V CA 1.356 63.637 62.300 -0.031 0.000 1.096 138 V CB 0.335 32.115 31.823 -0.071 0.000 0.828 138 V HN 0.631 nan 8.190 nan 0.000 0.446 139 Q N 1.067 120.858 119.800 -0.015 0.000 2.376 139 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 139 Q C 2.088 178.088 176.000 -0.001 0.000 0.921 139 Q CA 1.254 57.053 55.803 -0.007 0.000 0.911 139 Q CB -0.057 28.680 28.738 -0.002 0.000 1.032 139 Q HN 0.533 nan 8.270 nan 0.000 0.510 140 R N -1.086 119.413 120.500 -0.002 0.000 2.080 140 R HA 0.081 4.421 4.340 0.000 0.000 0.222 140 R C 1.608 177.908 176.300 0.000 0.000 1.107 140 R CA 1.082 57.181 56.100 -0.001 0.000 0.980 140 R CB -0.042 30.256 30.300 -0.003 0.000 0.879 140 R HN 0.156 nan 8.270 nan 0.000 0.439 141 V N 1.083 120.998 119.914 0.001 0.000 3.241 141 V HA -0.123 3.997 4.120 0.000 0.000 0.269 141 V C 1.442 177.541 176.094 0.009 0.000 1.151 141 V CA 1.047 63.350 62.300 0.006 0.000 1.158 141 V CB -0.187 31.643 31.823 0.012 0.000 0.764 141 V HN 0.360 nan 8.190 nan 0.000 0.508 142 M N -0.847 118.758 119.600 0.007 0.000 2.383 142 M HA 0.231 4.711 4.480 0.000 0.000 0.247 142 M C 1.483 177.787 176.300 0.007 0.000 1.117 142 M CA 0.416 55.722 55.300 0.010 0.000 0.995 142 M CB 0.136 32.744 32.600 0.012 0.000 1.480 142 M HN 0.317 nan 8.290 nan 0.000 0.485 143 E N 0.319 120.522 120.200 0.004 0.000 2.490 143 E HA 0.095 4.445 4.350 0.000 0.000 0.209 143 E C 0.904 177.504 176.600 -0.000 0.000 0.971 143 E CA 0.206 56.608 56.400 0.003 0.000 0.988 143 E CB 0.570 30.272 29.700 0.003 0.000 1.029 143 E HN 0.261 nan 8.360 nan 0.000 0.496 144 S N -1.047 114.652 115.700 -0.002 0.000 2.602 144 S HA 0.419 4.889 4.470 0.000 0.000 0.246 144 S C 1.378 175.972 174.600 -0.010 0.000 1.009 144 S CA 0.032 58.230 58.200 -0.005 0.000 1.052 144 S CB 0.301 63.498 63.200 -0.004 0.000 0.778 144 S HN 0.352 nan 8.310 nan 0.000 0.455 145 G N 0.727 109.521 108.800 -0.010 0.000 2.225 145 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 145 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 145 G C 0.436 175.317 174.900 -0.031 0.000 0.988 145 G CA -0.182 44.907 45.100 -0.019 0.000 0.625 145 G HN 1.363 nan 8.290 nan 0.000 0.527 146 A N 0.116 122.922 122.820 -0.024 0.000 2.520 146 A HA 0.536 4.856 4.320 0.000 0.000 0.235 146 A C 1.303 178.870 177.584 -0.028 0.000 1.065 146 A CA 1.257 53.275 52.037 -0.033 0.000 0.764 146 A CB 0.267 19.267 19.000 0.001 0.000 1.002 146 A HN 0.326 nan 8.150 nan 0.000 0.502 147 K N 0.824 121.180 120.400 -0.073 0.000 2.353 147 K HA 0.201 4.521 4.320 0.000 0.000 0.195 147 K C 0.560 177.280 176.600 0.200 0.000 1.031 147 K CA 0.890 57.164 56.287 -0.022 0.000 1.079 147 K CB 0.808 33.185 32.500 -0.204 0.000 0.857 147 K HN 0.849 nan 8.250 nan 0.000 0.535 148 G N 0.520 109.466 108.800 0.243 0.000 2.768 148 G HA2 0.603 4.563 3.960 0.000 0.000 0.297 148 G HA3 0.603 4.563 3.960 0.000 0.000 0.297 148 G C -1.765 173.268 174.900 0.223 0.000 1.430 148 G CA -0.378 44.933 45.100 0.351 0.000 1.030 148 G HN 0.103 nan 8.290 nan 0.000 0.553 149 A N 1.399 124.297 122.820 0.130 0.000 2.606 149 A HA 0.991 5.311 4.320 0.000 0.000 0.293 149 A C -0.871 176.715 177.584 0.003 0.000 1.082 149 A CA -0.725 51.362 52.037 0.084 0.000 0.685 149 A CB 2.464 21.490 19.000 0.043 0.000 1.284 149 A HN 1.319 nan 8.150 nan 0.000 0.408 150 K N 0.694 121.093 120.400 -0.002 0.000 2.622 150 K HA 0.520 4.840 4.320 0.000 0.000 0.263 150 K C -2.333 174.211 176.600 -0.093 0.000 0.947 150 K CA -0.451 55.746 56.287 -0.149 0.000 0.885 150 K CB 1.693 34.057 32.500 -0.226 0.000 1.362 150 K HN 0.716 nan 8.250 nan 0.000 0.413 151 V N 4.707 124.510 119.914 -0.184 0.000 2.735 151 V HA 0.565 4.685 4.120 0.000 0.000 0.310 151 V C -0.390 175.628 176.094 -0.126 0.000 1.061 151 V CA -0.793 61.453 62.300 -0.090 0.000 0.913 151 V CB 1.944 33.736 31.823 -0.052 0.000 1.005 151 V HN 0.705 nan 8.190 nan 0.000 0.428 152 I N 3.934 124.482 120.570 -0.035 0.000 2.668 152 I HA 0.284 4.454 4.170 0.000 0.000 0.276 152 I C -0.366 175.778 176.117 0.044 0.000 1.139 152 I CA -0.424 60.874 61.300 -0.003 0.000 1.133 152 I CB 1.515 39.517 38.000 0.004 0.000 1.327 152 I HN 0.318 nan 8.210 nan 0.000 0.520 153 V N 3.493 123.434 119.914 0.045 0.000 2.811 153 V HA 0.184 4.304 4.120 0.000 0.000 0.302 153 V C 0.719 176.853 176.094 0.067 0.000 1.063 153 V CA -0.162 62.178 62.300 0.067 0.000 1.088 153 V CB 1.378 33.237 31.823 0.061 0.000 0.982 153 V HN 0.813 nan 8.190 nan 0.000 0.485 154 S N 2.061 117.806 115.700 0.075 0.000 2.653 154 S HA 0.700 5.170 4.470 0.000 0.000 0.272 154 S C 0.056 174.690 174.600 0.057 0.000 1.221 154 S CA -0.123 58.112 58.200 0.059 0.000 1.149 154 S CB 0.789 64.015 63.200 0.044 0.000 1.029 154 S HN 2.040 nan 8.310 nan 0.000 0.481 155 G N 1.949 110.776 108.800 0.045 0.000 3.137 155 G HA2 -0.000 3.960 3.960 0.000 0.000 0.686 155 G HA3 -0.000 3.960 3.960 0.000 0.000 0.686 155 G C -0.075 174.845 174.900 0.034 0.000 0.988 155 G CA -0.205 44.915 45.100 0.033 0.000 0.789 155 G HN 1.432 nan 8.290 nan 0.000 0.544 156 R N -0.129 120.369 120.500 -0.004 0.000 3.624 156 R HA -0.155 4.186 4.340 0.000 0.000 0.315 156 R C 0.937 177.196 176.300 -0.068 0.000 1.153 156 R CA 0.804 56.867 56.100 -0.063 0.000 0.827 156 R CB -2.035 28.236 30.300 -0.048 0.000 1.406 156 R HN 1.011 nan 8.270 nan 0.000 0.479 157 I N 0.148 120.708 120.570 -0.017 0.000 2.932 157 I HA -0.038 4.132 4.170 0.000 0.000 0.295 157 I C 2.002 178.107 176.117 -0.020 0.000 1.227 157 I CA 1.665 62.973 61.300 0.013 0.000 1.429 157 I CB 0.321 38.335 38.000 0.023 0.000 1.339 157 I HN 0.544 nan 8.210 nan 0.000 0.589 158 G N 3.487 112.309 108.800 0.035 0.000 2.300 158 G HA2 -0.164 3.796 3.960 0.000 0.000 0.267 158 G HA3 -0.164 3.796 3.960 0.000 0.000 0.267 158 G C 0.748 175.632 174.900 -0.027 0.000 0.980 158 G CA 0.610 45.730 45.100 0.033 0.000 0.635 158 G HN 1.762 nan 8.290 nan 0.000 0.552 159 G N -1.354 107.309 108.800 -0.228 0.000 2.466 159 G HA2 0.482 4.442 3.960 0.000 0.000 0.316 159 G HA3 0.482 4.442 3.960 0.000 0.000 0.316 159 G C 0.451 175.038 174.900 -0.521 0.000 1.270 159 G CA 1.706 46.318 45.100 -0.814 0.000 0.982 159 G HN 2.724 nan 8.290 nan 0.000 0.506 160 A N -1.167 121.346 122.820 -0.511 0.000 1.822 160 A HA 0.355 4.675 4.320 0.000 0.000 0.430 160 A C 0.604 178.069 177.584 -0.199 0.000 0.670 160 A CA 1.687 53.576 52.037 -0.247 0.000 0.445 160 A CB -0.821 18.095 19.000 -0.139 0.000 2.517 160 A HN 2.425 nan 8.150 nan 0.000 0.345 161 E N 1.249 121.362 120.200 -0.145 0.000 2.864 161 E HA 0.090 4.440 4.350 0.000 0.000 0.285 161 E C 0.505 177.065 176.600 -0.068 0.000 0.965 161 E CA 1.964 58.312 56.400 -0.087 0.000 0.985 161 E CB 0.152 29.825 29.700 -0.046 0.000 1.000 161 E HN 1.606 nan 8.360 nan 0.000 0.475 162 Q N 0.683 120.454 119.800 -0.048 0.000 1.901 162 Q HA -0.014 4.326 4.340 0.000 0.000 0.261 162 Q C -1.385 174.599 176.000 -0.028 0.000 0.706 162 Q CA 0.725 56.508 55.803 -0.033 0.000 0.397 162 Q CB -1.391 27.326 28.738 -0.034 0.000 0.573 162 Q HN 0.627 nan 8.270 nan 0.000 0.319 163 A N 2.783 125.593 122.820 -0.017 0.000 2.558 163 A HA 0.191 4.511 4.320 0.000 0.000 0.262 163 A C 0.661 178.244 177.584 -0.002 0.000 1.049 163 A CA 1.129 53.163 52.037 -0.005 0.000 0.804 163 A CB 0.063 19.065 19.000 0.004 0.000 0.957 163 A HN 0.647 nan 8.150 nan 0.000 0.520 164 R N 1.331 121.832 120.500 0.002 0.000 2.424 164 R HA 0.664 5.004 4.340 0.000 0.000 0.166 164 R C -0.449 175.864 176.300 0.022 0.000 1.347 164 R CA 0.459 56.564 56.100 0.008 0.000 1.274 164 R CB 0.804 31.109 30.300 0.008 0.000 1.949 164 R HN 0.855 nan 8.270 nan 0.000 0.537 165 T N 0.772 115.347 114.554 0.035 0.000 3.930 165 T HA 0.027 4.377 4.350 0.000 0.000 0.277 165 T C -1.962 172.786 174.700 0.080 0.000 0.658 165 T CA -0.437 61.694 62.100 0.053 0.000 0.916 165 T CB 0.183 69.079 68.868 0.047 0.000 1.298 165 T HN 0.524 nan 8.240 nan 0.000 0.469 166 E N 2.701 122.951 120.200 0.084 0.000 2.313 166 E HA 0.591 4.941 4.350 0.000 0.000 0.276 166 E C -1.011 175.683 176.600 0.157 0.000 1.031 166 E CA -0.361 56.105 56.400 0.110 0.000 0.857 166 E CB 0.667 30.411 29.700 0.074 0.000 1.040 166 E HN 0.591 nan 8.360 nan 0.000 0.408 167 W N 3.927 125.217 121.300 -0.017 0.000 2.573 167 W HA 0.681 5.341 4.660 0.000 0.000 0.326 167 W C -1.437 175.069 176.519 -0.021 0.000 1.049 167 W CA -0.477 56.850 57.345 -0.029 0.000 1.220 167 W CB 1.317 30.753 29.460 -0.040 0.000 1.373 167 W HN 0.574 nan 8.180 nan 0.000 0.507 168 A N 4.185 126.528 122.820 -0.794 0.000 2.518 168 A HA 0.825 5.145 4.320 0.000 0.000 0.295 168 A C -1.598 175.482 177.584 -0.840 0.000 1.052 168 A CA -0.067 51.532 52.037 -0.731 0.000 0.824 168 A CB 0.432 19.270 19.000 -0.270 0.000 1.325 168 A HN 1.492 nan 8.150 nan 0.000 0.394 169 A N 1.541 123.849 122.820 -0.852 0.000 2.602 169 A HA 0.938 5.258 4.320 0.000 0.000 0.290 169 A C -0.911 176.522 177.584 -0.252 0.000 1.114 169 A CA -0.353 51.382 52.037 -0.502 0.000 0.683 169 A CB 1.595 20.265 19.000 -0.549 0.000 1.281 169 A HN 1.256 nan 8.150 nan 0.000 0.416 170 Q N -0.874 118.859 119.800 -0.112 0.000 2.462 170 Q HA 0.530 4.870 4.340 0.000 0.000 0.285 170 Q C 0.540 176.558 176.000 0.029 0.000 1.035 170 Q CA 0.346 56.132 55.803 -0.028 0.000 0.799 170 Q CB 1.937 30.663 28.738 -0.020 0.000 1.452 170 Q HN 2.554 nan 8.270 nan 0.000 0.404 171 G N 1.923 110.756 108.800 0.054 0.000 3.377 171 G HA2 -0.283 3.677 3.960 0.000 0.000 0.304 171 G HA3 -0.283 3.677 3.960 0.000 0.000 0.304 171 G C -0.409 174.557 174.900 0.110 0.000 1.366 171 G CA 0.351 45.508 45.100 0.095 0.000 1.020 171 G HN 0.624 nan 8.290 nan 0.000 0.621 172 R N -1.559 119.026 120.500 0.141 0.000 2.687 172 R HA 0.533 4.873 4.340 0.000 0.000 0.265 172 R C -1.433 174.813 176.300 -0.089 0.000 1.048 172 R CA -0.152 55.972 56.100 0.039 0.000 0.884 172 R CB 2.234 32.573 30.300 0.066 0.000 1.258 172 R HN 0.836 nan 8.270 nan 0.000 0.469 173 V N 0.793 120.564 119.914 -0.237 0.000 3.214 173 V HA 0.174 4.294 4.120 0.000 0.000 0.433 173 V C -2.484 173.451 176.094 -0.265 0.000 1.469 173 V CA -0.994 61.153 62.300 -0.255 0.000 1.825 173 V CB 1.008 32.818 31.823 -0.023 0.000 1.245 173 V HN 0.619 nan 8.190 nan 0.000 0.637 174 P HA 0.102 nan 4.420 nan 0.000 0.245 174 P C 1.036 178.289 177.300 -0.078 0.000 1.347 174 P CA 0.587 63.550 63.100 -0.229 0.000 1.314 174 P CB 0.033 31.581 31.700 -0.253 0.000 1.679 175 L N 0.222 121.421 121.223 -0.039 0.000 2.675 175 L HA -0.063 4.278 4.340 0.000 0.000 0.238 175 L C 1.610 178.608 176.870 0.214 0.000 1.155 175 L CA 0.805 55.698 54.840 0.089 0.000 0.881 175 L CB -0.855 41.245 42.059 0.069 0.000 1.008 175 L HN 0.537 nan 8.230 nan 0.000 0.443 176 H N -1.896 117.210 119.070 0.061 0.000 2.594 176 H HA 0.067 4.623 4.556 0.000 0.000 0.274 176 H C 0.927 176.380 175.328 0.209 0.000 0.982 176 H CA -0.078 56.022 56.048 0.086 0.000 1.228 176 H CB 0.983 30.754 29.762 0.015 0.000 1.447 176 H HN 0.063 nan 8.280 nan 0.000 0.485 177 T N 2.723 117.430 114.554 0.255 0.000 2.727 177 T HA 0.030 4.380 4.350 0.000 0.000 0.295 177 T C 1.565 176.361 174.700 0.159 0.000 0.915 177 T CA -0.521 61.686 62.100 0.177 0.000 1.066 177 T CB -0.006 68.927 68.868 0.107 0.000 0.891 177 T HN 0.142 nan 8.240 nan 0.000 0.516 178 L N 4.903 126.189 121.223 0.104 0.000 2.026 178 L HA -0.184 4.156 4.340 0.000 0.000 0.231 178 L C 2.256 179.129 176.870 0.005 0.000 1.095 178 L CA 2.071 56.886 54.840 -0.042 0.000 0.810 178 L CB -1.096 40.878 42.059 -0.142 0.000 0.909 178 L HN 0.802 nan 8.230 nan 0.000 0.444 179 R N 0.032 120.553 120.500 0.035 0.000 4.874 179 R HA 0.192 4.532 4.340 0.000 0.000 0.173 179 R C 1.139 177.521 176.300 0.137 0.000 2.034 179 R CA 0.551 56.688 56.100 0.062 0.000 1.630 179 R CB -0.438 29.897 30.300 0.059 0.000 1.372 179 R HN 0.250 nan 8.270 nan 0.000 0.843 180 A N 2.314 125.224 122.820 0.151 0.000 1.864 180 A HA -0.094 4.226 4.320 0.000 0.000 0.213 180 A C 1.173 178.940 177.584 0.305 0.000 1.266 180 A CA 0.855 53.053 52.037 0.269 0.000 0.612 180 A CB -0.174 18.948 19.000 0.204 0.000 0.940 180 A HN 0.752 nan 8.150 nan 0.000 0.463 181 N N -1.788 117.017 118.700 0.175 0.000 2.861 181 N HA -0.125 4.615 4.740 0.000 0.000 0.247 181 N C -0.762 174.835 175.510 0.145 0.000 1.117 181 N CA 0.791 53.908 53.050 0.111 0.000 0.703 181 N CB -2.130 36.389 38.487 0.054 0.000 1.052 181 N HN 0.439 nan 8.380 nan 0.000 0.555 182 I N -0.284 120.401 120.570 0.192 0.000 2.437 182 I HA 0.310 4.480 4.170 0.000 0.000 0.298 182 I C 0.440 176.613 176.117 0.093 0.000 0.984 182 I CA -0.824 60.595 61.300 0.199 0.000 1.214 182 I CB 1.221 39.376 38.000 0.258 0.000 1.365 182 I HN 0.127 nan 8.210 nan 0.000 0.469 183 D N 4.297 124.741 120.400 0.073 0.000 2.175 183 D HA 0.269 4.909 4.640 0.000 0.000 0.248 183 D C -1.465 174.845 176.300 0.017 0.000 1.047 183 D CA -0.035 53.990 54.000 0.041 0.000 0.883 183 D CB 1.176 41.995 40.800 0.031 0.000 1.180 183 D HN 0.368 nan 8.370 nan 0.000 0.438 184 Y N 1.769 121.988 120.300 -0.136 0.000 2.391 184 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 184 Y C -0.475 175.409 175.900 -0.027 0.000 0.965 184 Y CA -0.515 57.466 58.100 -0.198 0.000 1.067 184 Y CB 1.699 39.994 38.460 -0.276 0.000 1.199 184 Y HN 0.393 nan 8.280 nan 0.000 0.450 185 G N 4.249 112.756 108.800 -0.488 0.000 2.642 185 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 185 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 185 G C -2.582 172.058 174.900 -0.434 0.000 1.341 185 G CA -0.750 44.162 45.100 -0.313 0.000 0.916 185 G HN 0.603 nan 8.290 nan 0.000 0.474 186 F N 0.482 120.222 119.950 -0.350 0.000 2.608 186 F HA 0.790 5.317 4.527 0.000 0.000 0.309 186 F C -0.976 174.744 175.800 -0.134 0.000 1.103 186 F CA -1.405 56.439 58.000 -0.260 0.000 0.954 186 F CB 2.105 40.973 39.000 -0.220 0.000 1.267 186 F HN 0.900 nan 8.300 nan 0.000 0.444 187 A N 6.413 128.757 122.820 -0.793 0.000 2.446 187 A HA 0.631 4.951 4.320 0.000 0.000 0.282 187 A C -1.864 175.258 177.584 -0.769 0.000 1.102 187 A CA -0.655 50.914 52.037 -0.780 0.000 0.737 187 A CB 0.692 19.484 19.000 -0.346 0.000 1.212 187 A HN 0.655 nan 8.150 nan 0.000 0.434 188 L N 1.852 122.571 121.223 -0.840 0.000 2.455 188 L HA 0.439 4.779 4.340 0.000 0.000 0.272 188 L C 0.808 177.554 176.870 -0.208 0.000 1.174 188 L CA 0.562 55.183 54.840 -0.366 0.000 0.869 188 L CB 0.453 42.374 42.059 -0.231 0.000 1.130 188 L HN 0.831 nan 8.230 nan 0.000 0.474 189 A N 5.163 127.931 122.820 -0.087 0.000 2.330 189 A HA 0.764 5.084 4.320 0.000 0.000 0.327 189 A C -0.106 177.450 177.584 -0.046 0.000 1.155 189 A CA -0.714 51.284 52.037 -0.064 0.000 0.803 189 A CB 1.034 20.022 19.000 -0.020 0.000 1.208 189 A HN 0.695 nan 8.150 nan 0.000 0.477 190 R N 0.407 120.868 120.500 -0.065 0.000 2.598 190 R HA 0.786 5.127 4.340 0.000 0.000 0.279 190 R C -0.010 176.214 176.300 -0.127 0.000 0.984 190 R CA 0.300 56.353 56.100 -0.078 0.000 0.999 190 R CB 1.745 32.002 30.300 -0.073 0.000 1.114 190 R HN 0.919 nan 8.270 nan 0.000 0.493 191 T N -3.529 110.901 114.554 -0.206 0.000 2.739 191 T HA 0.191 4.541 4.350 0.000 0.000 0.303 191 T C 0.874 175.330 174.700 -0.406 0.000 1.389 191 T CA -0.444 61.410 62.100 -0.409 0.000 1.001 191 T CB 1.114 69.469 68.868 -0.855 0.000 1.436 191 T HN 0.549 nan 8.240 nan 0.000 0.500 192 T N -0.466 113.799 114.554 -0.481 0.000 2.746 192 T HA -0.163 4.187 4.350 0.000 0.000 0.267 192 T C 1.735 176.339 174.700 -0.160 0.000 1.039 192 T CA 1.874 63.824 62.100 -0.251 0.000 1.142 192 T CB -0.952 67.827 68.868 -0.148 0.000 0.866 192 T HN 0.810 nan 8.240 nan 0.000 0.444 193 Y N 1.570 121.878 120.300 0.014 0.000 2.490 193 Y HA 0.628 5.178 4.550 0.000 0.000 0.285 193 Y C 1.349 177.257 175.900 0.014 0.000 1.117 193 Y CA -0.672 57.436 58.100 0.014 0.000 1.262 193 Y CB -0.548 37.920 38.460 0.014 0.000 1.043 193 Y HN 0.497 nan 8.280 nan 0.000 0.553 194 G N -0.351 108.520 108.800 0.118 0.000 2.552 194 G HA2 0.434 4.394 3.960 0.000 0.000 0.137 194 G HA3 0.434 4.394 3.960 0.000 0.000 0.137 194 G C -1.712 173.229 174.900 0.069 0.000 1.135 194 G CA -0.065 45.114 45.100 0.132 0.000 1.047 194 G HN 0.061 nan 8.290 nan 0.000 0.501 195 V N 0.589 120.569 119.914 0.110 0.000 3.159 195 V HA 0.871 4.991 4.120 0.000 0.000 0.308 195 V C -0.775 175.389 176.094 0.117 0.000 1.190 195 V CA -0.407 61.944 62.300 0.084 0.000 1.037 195 V CB 1.942 33.803 31.823 0.063 0.000 1.060 195 V HN 1.352 nan 8.190 nan 0.000 0.437 196 L N 0.176 121.469 121.223 0.116 0.000 2.794 196 L HA 1.014 5.354 4.340 0.000 0.000 0.261 196 L C -0.413 176.564 176.870 0.179 0.000 0.989 196 L CA -0.621 54.300 54.840 0.135 0.000 0.900 196 L CB 1.739 43.877 42.059 0.132 0.000 1.473 196 L HN 0.771 nan 8.230 nan 0.000 0.414 197 G N 0.321 109.264 108.800 0.240 0.000 2.537 197 G HA2 0.763 4.723 3.960 0.000 0.000 0.323 197 G HA3 0.763 4.723 3.960 0.000 0.000 0.323 197 G C -1.288 173.812 174.900 0.335 0.000 1.207 197 G CA -0.935 44.457 45.100 0.487 0.000 0.976 197 G HN 0.545 nan 8.290 nan 0.000 0.487 198 V N 0.227 120.413 119.914 0.454 0.000 2.577 198 V HA 0.467 4.587 4.120 0.000 0.000 0.303 198 V C -0.368 175.887 176.094 0.268 0.000 1.042 198 V CA -1.017 61.426 62.300 0.239 0.000 0.872 198 V CB 1.678 33.564 31.823 0.105 0.000 0.998 198 V HN 0.672 nan 8.190 nan 0.000 0.423 199 K N 2.788 123.271 120.400 0.138 0.000 2.206 199 K HA 0.832 5.152 4.320 0.000 0.000 0.264 199 K C -0.364 176.333 176.600 0.162 0.000 0.967 199 K CA -0.345 56.015 56.287 0.122 0.000 0.844 199 K CB 2.128 34.782 32.500 0.257 0.000 1.099 199 K HN 0.891 nan 8.250 nan 0.000 0.441 200 A N 3.192 126.040 122.820 0.048 0.000 2.330 200 A HA 0.613 4.933 4.320 0.000 0.000 0.327 200 A C -1.606 176.093 177.584 0.192 0.000 1.155 200 A CA -0.533 51.568 52.037 0.107 0.000 0.803 200 A CB 0.470 19.445 19.000 -0.041 0.000 1.208 200 A HN 0.635 nan 8.150 nan 0.000 0.477 201 Y N 1.783 122.100 120.300 0.028 0.000 2.322 201 Y HA 0.487 5.037 4.550 0.000 0.000 0.324 201 Y C -0.378 175.572 175.900 0.084 0.000 1.027 201 Y CA -0.798 57.356 58.100 0.091 0.000 1.179 201 Y CB 1.652 40.164 38.460 0.086 0.000 1.136 201 Y HN 0.532 nan 8.280 nan 0.000 0.449 202 I N 4.777 125.452 120.570 0.176 0.000 2.411 202 I HA 0.271 4.441 4.170 0.000 0.000 0.284 202 I C -1.090 175.155 176.117 0.214 0.000 1.012 202 I CA -0.814 60.580 61.300 0.156 0.000 1.119 202 I CB 1.319 39.367 38.000 0.080 0.000 1.261 202 I HN 0.375 nan 8.210 nan 0.000 0.448 203 F N 8.163 128.153 119.950 0.066 0.000 2.411 203 F HA 0.669 5.196 4.527 0.000 0.000 0.352 203 F C -1.322 174.503 175.800 0.042 0.000 1.123 203 F CA -0.676 57.361 58.000 0.061 0.000 1.044 203 F CB 0.904 39.950 39.000 0.075 0.000 1.135 203 F HN 0.289 nan 8.300 nan 0.000 0.461 204 L N 5.723 126.628 121.223 -0.530 0.000 2.386 204 L HA 0.569 4.909 4.340 0.000 0.000 0.271 204 L C 0.893 177.361 176.870 -0.669 0.000 0.993 204 L CA -0.948 53.548 54.840 -0.573 0.000 0.819 204 L CB 1.792 43.716 42.059 -0.224 0.000 1.294 204 L HN 0.856 nan 8.230 nan 0.000 0.414 205 G N 1.624 110.076 108.800 -0.579 0.000 2.712 205 G HA2 0.010 3.970 3.960 0.000 0.000 0.862 205 G HA3 0.010 3.970 3.960 0.000 0.000 0.862 205 G C 0.002 174.842 174.900 -0.100 0.000 1.215 205 G CA 0.288 45.207 45.100 -0.301 0.000 1.437 205 G HN 0.690 nan 8.290 nan 0.000 0.829 206 E N -3.815 116.377 120.200 -0.013 0.000 1.337 206 E HA 0.434 4.784 4.350 0.000 0.000 0.123 206 E C -0.089 176.526 176.600 0.025 0.000 2.172 206 E CA 0.378 56.792 56.400 0.024 0.000 1.281 206 E CB 0.467 30.213 29.700 0.076 0.000 1.370 206 E HN 1.148 nan 8.360 nan 0.000 0.792 207 V N 0.000 119.936 119.914 0.037 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.318 62.300 0.029 0.000 1.235 207 V CB 0.000 31.837 31.823 0.024 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556