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 2wny_1_B DATA FIRST_RESID 3 DATA SEQUENCE DMIHNISYCL MVYGTEDEEK VIEALRNVIP GATPERESAE GYHGNPITVL DATA SEQUENCE RGRLDRRRAL REFMEKFTEV FRGRMDELED RFDENGNLFL RLDKQKALEG DATA SEQUENCE VWEPVRHGDA IHLKIKVEAY PAKREVAVEN IRKILE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.337 176.300 0.062 0.000 2.045 3 D CA 0.000 54.030 54.000 0.050 0.000 0.868 3 D CB 0.000 40.828 40.800 0.046 0.000 0.688 4 M N 0.599 120.232 119.600 0.055 0.000 2.534 4 M HA 0.198 4.678 4.480 0.001 0.000 0.263 4 M C -0.248 176.084 176.300 0.054 0.000 1.152 4 M CA 0.531 55.864 55.300 0.055 0.000 1.145 4 M CB 0.978 33.606 32.600 0.046 0.000 1.333 4 M HN -0.119 nan 8.290 nan 0.000 0.477 5 I N -0.000 120.594 120.570 0.040 0.000 2.354 5 I HA 0.122 4.292 4.170 0.001 0.000 0.292 5 I C 0.731 176.871 176.117 0.039 0.000 0.989 5 I CA -0.107 61.204 61.300 0.018 0.000 1.188 5 I CB 0.931 38.914 38.000 -0.028 0.000 1.342 5 I HN 0.210 nan 8.210 nan 0.000 0.457 6 H N 7.001 126.048 119.070 -0.037 0.000 2.276 6 H HA 0.014 4.570 4.556 0.001 0.000 0.307 6 H C 0.232 175.524 175.328 -0.061 0.000 1.061 6 H CA 1.803 57.830 56.048 -0.036 0.000 1.336 6 H CB 0.521 30.265 29.762 -0.031 0.000 1.396 6 H HN 0.777 nan 8.280 nan 0.000 0.503 7 N N -0.993 117.633 118.700 -0.122 0.000 3.179 7 N HA 0.214 4.954 4.740 0.001 0.000 0.250 7 N C -1.790 173.612 175.510 -0.181 0.000 1.507 7 N CA -0.649 52.281 53.050 -0.200 0.000 0.883 7 N CB 1.127 39.460 38.487 -0.257 0.000 1.435 7 N HN 0.190 nan 8.380 nan 0.000 0.532 8 I N 0.308 120.750 120.570 -0.214 0.000 2.533 8 I HA 0.506 4.676 4.170 0.001 0.000 0.290 8 I C -0.473 175.542 176.117 -0.169 0.000 1.056 8 I CA -0.750 60.394 61.300 -0.260 0.000 1.057 8 I CB 2.090 39.816 38.000 -0.457 0.000 1.240 8 I HN 0.758 nan 8.210 nan 0.000 0.423 9 S N 4.973 120.575 115.700 -0.164 0.000 2.607 9 S HA 0.820 5.290 4.470 0.001 0.000 0.303 9 S C -1.031 173.524 174.600 -0.076 0.000 1.086 9 S CA -0.585 57.521 58.200 -0.156 0.000 0.995 9 S CB 1.963 65.058 63.200 -0.175 0.000 1.084 9 S HN 0.576 nan 8.310 nan 0.000 0.507 10 Y N -1.631 118.622 120.300 -0.079 0.000 2.581 10 Y HA 0.828 5.379 4.550 0.001 0.000 0.345 10 Y C -0.687 175.202 175.900 -0.019 0.000 1.036 10 Y CA -1.623 56.450 58.100 -0.045 0.000 1.042 10 Y CB 0.789 39.219 38.460 -0.051 0.000 1.289 10 Y HN 1.195 nan 8.280 nan 0.000 0.471 11 C N 3.026 122.468 119.300 0.237 0.000 3.082 11 C HA 0.942 5.403 4.460 0.001 0.000 0.324 11 C C -1.133 173.966 174.990 0.182 0.000 1.210 11 C CA -1.011 58.095 59.018 0.147 0.000 1.366 11 C CB 0.693 28.417 27.740 -0.026 0.000 1.756 11 C HN 1.407 nan 8.230 nan 0.000 0.485 12 L N 0.324 121.630 121.223 0.139 0.000 2.568 12 L HA 0.889 5.230 4.340 0.001 0.000 0.257 12 L C -1.042 175.846 176.870 0.029 0.000 1.024 12 L CA -1.004 53.909 54.840 0.122 0.000 0.854 12 L CB 1.849 43.987 42.059 0.132 0.000 1.460 12 L HN 0.777 nan 8.230 nan 0.000 0.409 13 M N 1.201 120.800 119.600 -0.002 0.000 2.664 13 M HA 0.696 5.176 4.480 0.001 0.000 0.314 13 M C -1.094 175.103 176.300 -0.171 0.000 1.200 13 M CA -0.886 54.316 55.300 -0.163 0.000 0.916 13 M CB 2.566 34.953 32.600 -0.355 0.000 1.717 13 M HN 0.382 nan 8.290 nan 0.000 0.470 14 V N 2.314 122.083 119.914 -0.242 0.000 2.407 14 V HA 0.401 4.521 4.120 0.001 0.000 0.291 14 V C -1.060 174.898 176.094 -0.226 0.000 1.018 14 V CA -0.738 61.485 62.300 -0.128 0.000 0.842 14 V CB 0.725 32.518 31.823 -0.050 0.000 0.996 14 V HN 0.622 nan 8.190 nan 0.000 0.426 15 Y N 2.031 122.354 120.300 0.038 0.000 2.392 15 Y HA 0.470 5.021 4.550 0.001 0.000 0.323 15 Y C 1.746 177.665 175.900 0.033 0.000 1.291 15 Y CA 0.628 58.751 58.100 0.039 0.000 1.345 15 Y CB 0.871 39.358 38.460 0.045 0.000 1.320 15 Y HN 0.630 nan 8.280 nan 0.000 0.518 16 G N -0.664 108.261 108.800 0.208 0.000 2.450 16 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 16 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 16 G C 1.373 176.332 174.900 0.098 0.000 1.130 16 G CA 1.516 46.686 45.100 0.117 0.000 0.760 16 G HN 0.714 nan 8.290 nan 0.000 0.557 17 T N -1.523 113.100 114.554 0.115 0.000 3.100 17 T HA 0.231 4.581 4.350 0.001 0.000 0.253 17 T C 0.718 175.463 174.700 0.076 0.000 1.118 17 T CA 0.016 62.161 62.100 0.076 0.000 1.058 17 T CB 0.161 69.063 68.868 0.056 0.000 0.953 17 T HN 0.374 nan 8.240 nan 0.000 0.515 18 E N 1.908 122.169 120.200 0.102 0.000 2.313 18 E HA 0.234 4.584 4.350 0.001 0.000 0.272 18 E C -0.848 175.788 176.600 0.060 0.000 1.038 18 E CA -0.693 55.760 56.400 0.088 0.000 0.863 18 E CB 0.684 30.457 29.700 0.122 0.000 1.060 18 E HN 0.178 nan 8.360 nan 0.000 0.402 19 D N 2.240 122.669 120.400 0.048 0.000 2.339 19 D HA -0.022 4.619 4.640 0.001 0.000 0.241 19 D C 0.633 176.953 176.300 0.034 0.000 1.183 19 D CA 0.173 54.194 54.000 0.035 0.000 0.859 19 D CB 0.955 41.772 40.800 0.030 0.000 1.067 19 D HN 0.503 nan 8.370 nan 0.000 0.484 20 E N 2.770 122.987 120.200 0.028 0.000 2.160 20 E HA -0.218 4.133 4.350 0.001 0.000 0.195 20 E C 1.062 177.675 176.600 0.021 0.000 0.991 20 E CA 1.211 57.625 56.400 0.024 0.000 0.810 20 E CB 0.339 30.050 29.700 0.018 0.000 0.742 20 E HN 0.589 nan 8.360 nan 0.000 0.466 21 E N 0.122 120.334 120.200 0.020 0.000 2.110 21 E HA -0.179 4.172 4.350 0.001 0.000 0.193 21 E C 2.009 178.619 176.600 0.017 0.000 0.988 21 E CA 1.037 57.447 56.400 0.017 0.000 0.804 21 E CB 0.075 29.785 29.700 0.016 0.000 0.745 21 E HN 0.169 nan 8.360 nan 0.000 0.458 22 K N 0.317 120.730 120.400 0.021 0.000 2.155 22 K HA -0.060 4.260 4.320 0.001 0.000 0.203 22 K C 2.146 178.760 176.600 0.023 0.000 1.052 22 K CA 0.743 57.044 56.287 0.022 0.000 0.948 22 K CB 0.094 32.609 32.500 0.025 0.000 0.728 22 K HN -0.002 nan 8.250 nan 0.000 0.448 23 V N 1.839 121.769 119.914 0.027 0.000 2.343 23 V HA -0.231 3.889 4.120 0.001 0.000 0.247 23 V C 2.148 178.247 176.094 0.008 0.000 1.051 23 V CA 1.567 63.883 62.300 0.027 0.000 1.036 23 V CB -0.347 31.498 31.823 0.036 0.000 0.654 23 V HN 0.265 nan 8.190 nan 0.000 0.451 24 I N -0.024 120.550 120.570 0.007 0.000 2.315 24 I HA -0.233 3.937 4.170 0.001 0.000 0.248 24 I C 2.577 178.687 176.117 -0.012 0.000 1.117 24 I CA 1.668 62.964 61.300 -0.007 0.000 1.404 24 I CB -0.290 37.713 38.000 0.004 0.000 1.071 24 I HN 0.433 nan 8.210 nan 0.000 0.419 25 E N 1.498 121.699 120.200 0.002 0.000 2.058 25 E HA -0.284 4.067 4.350 0.001 0.000 0.194 25 E C 2.282 178.885 176.600 0.005 0.000 0.997 25 E CA 1.568 57.972 56.400 0.006 0.000 0.801 25 E CB -0.061 29.647 29.700 0.014 0.000 0.746 25 E HN 0.469 nan 8.360 nan 0.000 0.450 26 A N 1.204 124.026 122.820 0.003 0.000 1.883 26 A HA -0.211 4.109 4.320 0.001 0.000 0.217 26 A C 2.207 179.772 177.584 -0.032 0.000 1.186 26 A CA 1.662 53.698 52.037 -0.001 0.000 0.624 26 A CB -0.908 18.094 19.000 0.004 0.000 0.822 26 A HN 0.431 nan 8.150 nan 0.000 0.444 27 L N -0.100 121.084 121.223 -0.065 0.000 2.042 27 L HA -0.152 4.188 4.340 0.001 0.000 0.210 27 L C 2.310 179.098 176.870 -0.136 0.000 1.076 27 L CA 2.107 56.858 54.840 -0.149 0.000 0.749 27 L CB -0.590 41.346 42.059 -0.205 0.000 0.893 27 L HN 0.367 nan 8.230 nan 0.000 0.432 28 R N -0.528 119.930 120.500 -0.070 0.000 2.280 28 R HA -0.026 4.314 4.340 0.001 0.000 0.207 28 R C 1.369 177.694 176.300 0.042 0.000 1.043 28 R CA 0.709 56.795 56.100 -0.023 0.000 1.006 28 R CB -0.373 29.923 30.300 -0.007 0.000 0.885 28 R HN 0.468 nan 8.270 nan 0.000 0.467 29 N N -0.146 118.589 118.700 0.057 0.000 2.515 29 N HA -0.044 4.696 4.740 0.001 0.000 0.185 29 N C 1.196 176.874 175.510 0.280 0.000 1.109 29 N CA 0.615 53.754 53.050 0.148 0.000 0.903 29 N CB 0.545 39.112 38.487 0.134 0.000 0.969 29 N HN 0.047 nan 8.380 nan 0.000 0.450 30 V N -0.356 119.628 119.914 0.117 0.000 3.013 30 V HA 0.210 4.331 4.120 0.001 0.000 0.238 30 V C 0.376 176.596 176.094 0.209 0.000 1.161 30 V CA 0.518 62.849 62.300 0.052 0.000 1.170 30 V CB 0.966 32.585 31.823 -0.339 0.000 0.917 30 V HN 0.023 nan 8.190 nan 0.000 0.478 31 I N 2.392 122.991 120.570 0.048 0.000 2.621 31 I HA 0.387 4.558 4.170 0.001 0.000 0.276 31 I C -2.853 173.281 176.117 0.029 0.000 1.118 31 I CA -2.672 58.647 61.300 0.031 0.000 1.159 31 I CB 0.510 38.399 38.000 -0.185 0.000 1.357 31 I HN 0.126 nan 8.210 nan 0.000 0.513 32 P HA 0.154 nan 4.420 nan 0.000 0.265 32 P C 1.096 178.425 177.300 0.047 0.000 1.193 32 P CA 0.793 63.937 63.100 0.073 0.000 0.765 32 P CB 0.683 32.441 31.700 0.095 0.000 0.823 33 G N 2.024 110.843 108.800 0.031 0.000 2.168 33 G HA2 -0.238 3.723 3.960 0.001 0.000 0.263 33 G HA3 -0.238 3.723 3.960 0.001 0.000 0.263 33 G C 0.493 175.411 174.900 0.029 0.000 0.977 33 G CA 0.014 45.131 45.100 0.029 0.000 0.659 33 G HN 0.859 nan 8.290 nan 0.000 0.533 34 A N 0.459 123.285 122.820 0.010 0.000 2.565 34 A HA 0.525 4.846 4.320 0.001 0.000 0.237 34 A C 1.089 178.708 177.584 0.058 0.000 1.053 34 A CA 1.684 53.737 52.037 0.027 0.000 0.755 34 A CB 0.083 19.003 19.000 -0.134 0.000 0.980 34 A HN 1.864 nan 8.150 nan 0.000 0.506 35 T N 1.956 116.575 114.554 0.109 0.000 3.241 35 T HA 0.567 4.917 4.350 0.001 0.000 0.387 35 T C -2.391 172.382 174.700 0.121 0.000 1.451 35 T CA -1.367 60.785 62.100 0.086 0.000 1.363 35 T CB 0.611 69.512 68.868 0.055 0.000 1.074 35 T HN 0.539 nan 8.240 nan 0.000 0.598 36 P HA 0.306 nan 4.420 nan 0.000 0.272 36 P C -0.138 177.200 177.300 0.064 0.000 1.223 36 P CA -0.296 62.911 63.100 0.177 0.000 0.784 36 P CB 0.926 32.775 31.700 0.248 0.000 0.923 37 E N 1.777 121.983 120.200 0.010 0.000 2.343 37 E HA 0.217 4.567 4.350 0.001 0.000 0.269 37 E C 0.066 176.662 176.600 -0.007 0.000 1.047 37 E CA -0.244 56.150 56.400 -0.010 0.000 0.874 37 E CB 1.108 30.784 29.700 -0.039 0.000 1.033 37 E HN 0.350 nan 8.360 nan 0.000 0.409 38 R N 1.656 122.152 120.500 -0.008 0.000 2.460 38 R HA 0.372 4.712 4.340 0.001 0.000 0.303 38 R C -0.072 176.215 176.300 -0.022 0.000 0.968 38 R CA -0.552 55.542 56.100 -0.011 0.000 0.889 38 R CB 1.527 31.824 30.300 -0.006 0.000 1.123 38 R HN 0.375 nan 8.270 nan 0.000 0.455 39 E N 1.398 121.581 120.200 -0.030 0.000 2.256 39 E HA 0.163 4.513 4.350 0.001 0.000 0.268 39 E C -0.880 175.699 176.600 -0.036 0.000 0.877 39 E CA -0.522 55.858 56.400 -0.033 0.000 0.757 39 E CB 2.396 32.073 29.700 -0.038 0.000 1.183 39 E HN 0.678 nan 8.360 nan 0.000 0.418 40 S N 1.006 116.688 115.700 -0.030 0.000 2.564 40 S HA 0.700 5.171 4.470 0.001 0.000 0.278 40 S C 0.050 174.630 174.600 -0.034 0.000 1.333 40 S CA -0.460 57.721 58.200 -0.030 0.000 1.048 40 S CB 1.463 64.651 63.200 -0.020 0.000 0.900 40 S HN 0.610 nan 8.310 nan 0.000 0.505 41 A N 2.246 125.042 122.820 -0.039 0.000 2.583 41 A HA 0.806 5.127 4.320 0.001 0.000 0.299 41 A C -1.147 176.423 177.584 -0.024 0.000 1.258 41 A CA -1.034 50.982 52.037 -0.035 0.000 0.682 41 A CB 0.905 19.877 19.000 -0.047 0.000 1.332 41 A HN 0.831 nan 8.150 nan 0.000 0.485 42 E N -0.577 119.615 120.200 -0.013 0.000 2.256 42 E HA 0.515 4.865 4.350 0.001 0.000 0.267 42 E C 0.092 176.716 176.600 0.041 0.000 0.892 42 E CA -0.705 55.702 56.400 0.013 0.000 0.775 42 E CB 2.060 31.765 29.700 0.008 0.000 1.207 42 E HN 0.873 nan 8.360 nan 0.000 0.420 43 G N 0.276 109.139 108.800 0.104 0.000 2.588 43 G HA2 -0.093 3.868 3.960 0.001 0.000 0.278 43 G HA3 -0.093 3.868 3.960 0.001 0.000 0.278 43 G C 0.293 175.281 174.900 0.147 0.000 1.307 43 G CA -0.010 45.208 45.100 0.197 0.000 1.016 43 G HN 0.700 nan 8.290 nan 0.000 0.503 44 Y N -0.546 119.775 120.300 0.035 0.000 2.193 44 Y HA -0.229 4.321 4.550 0.001 0.000 0.285 44 Y C 2.464 178.232 175.900 -0.220 0.000 1.166 44 Y CA 2.401 60.423 58.100 -0.129 0.000 1.181 44 Y CB 0.122 38.440 38.460 -0.238 0.000 0.976 44 Y HN 0.511 nan 8.280 nan 0.000 0.520 45 H N -1.244 117.910 119.070 0.140 0.000 2.529 45 H HA 0.258 4.814 4.556 0.001 0.000 0.277 45 H C 1.738 177.072 175.328 0.010 0.000 1.004 45 H CA 0.700 56.781 56.048 0.054 0.000 1.167 45 H CB 0.190 30.032 29.762 0.133 0.000 1.445 45 H HN 0.528 nan 8.280 nan 0.000 0.554 46 G N 2.064 110.912 108.800 0.080 0.000 2.157 46 G HA2 -0.277 3.683 3.960 0.001 0.000 0.239 46 G HA3 -0.277 3.683 3.960 0.001 0.000 0.239 46 G C 0.240 175.184 174.900 0.073 0.000 0.982 46 G CA 0.036 45.164 45.100 0.047 0.000 0.650 46 G HN 0.548 nan 8.290 nan 0.000 0.527 47 N N 1.093 119.864 118.700 0.118 0.000 2.492 47 N HA 0.341 5.081 4.740 0.001 0.000 0.260 47 N C -2.583 172.980 175.510 0.088 0.000 1.215 47 N CA -1.089 52.027 53.050 0.111 0.000 0.923 47 N CB 1.269 39.847 38.487 0.152 0.000 1.092 47 N HN 0.225 nan 8.380 nan 0.000 0.448 48 P HA 0.166 nan 4.420 nan 0.000 0.271 48 P C -0.132 177.180 177.300 0.020 0.000 1.220 48 P CA -0.046 63.073 63.100 0.031 0.000 0.768 48 P CB 0.638 32.353 31.700 0.024 0.000 0.848 49 I N -0.655 119.898 120.570 -0.028 0.000 3.145 49 I HA 0.651 4.822 4.170 0.001 0.000 0.313 49 I C -0.934 175.119 176.117 -0.107 0.000 1.122 49 I CA -0.932 60.300 61.300 -0.114 0.000 0.987 49 I CB 2.556 40.401 38.000 -0.258 0.000 1.236 49 I HN 0.011 nan 8.210 nan 0.000 0.453 50 T N 2.919 117.391 114.554 -0.136 0.000 2.807 50 T HA 0.541 4.891 4.350 0.001 0.000 0.279 50 T C -0.434 174.200 174.700 -0.111 0.000 0.993 50 T CA -0.419 61.625 62.100 -0.093 0.000 0.970 50 T CB 1.735 70.569 68.868 -0.056 0.000 0.950 50 T HN 0.413 nan 8.240 nan 0.000 0.441 51 V N 5.037 124.902 119.914 -0.081 0.000 2.394 51 V HA 0.453 4.574 4.120 0.001 0.000 0.282 51 V C -0.155 175.918 176.094 -0.034 0.000 1.031 51 V CA -0.787 61.471 62.300 -0.071 0.000 0.881 51 V CB 1.099 32.877 31.823 -0.074 0.000 0.982 51 V HN 0.707 nan 8.190 nan 0.000 0.451 52 L N 6.319 127.542 121.223 -0.000 0.000 2.296 52 L HA 0.679 5.019 4.340 0.001 0.000 0.286 52 L C 0.057 176.964 176.870 0.063 0.000 1.023 52 L CA -0.468 54.405 54.840 0.056 0.000 0.812 52 L CB 1.457 43.582 42.059 0.111 0.000 1.223 52 L HN 0.588 nan 8.230 nan 0.000 0.421 53 R N 1.756 122.230 120.500 -0.043 0.000 2.795 53 R HA 0.882 5.222 4.340 0.001 0.000 0.275 53 R C -0.438 175.522 176.300 -0.568 0.000 0.981 53 R CA -0.844 55.076 56.100 -0.300 0.000 0.917 53 R CB 2.550 32.722 30.300 -0.213 0.000 1.202 53 R HN 0.792 nan 8.270 nan 0.000 0.469 54 G N 0.736 108.785 108.800 -1.251 0.000 2.489 54 G HA2 0.438 4.398 3.960 0.001 0.000 0.305 54 G HA3 0.438 4.398 3.960 0.001 0.000 0.305 54 G C -1.783 172.660 174.900 -0.762 0.000 1.311 54 G CA -0.998 43.581 45.100 -0.869 0.000 0.813 54 G HN 0.523 nan 8.290 nan 0.000 0.480 55 R N -1.057 119.286 120.500 -0.263 0.000 2.725 55 R HA 0.737 5.077 4.340 0.001 0.000 0.277 55 R C -1.900 174.401 176.300 0.002 0.000 0.987 55 R CA -0.959 55.066 56.100 -0.126 0.000 0.901 55 R CB 2.365 32.589 30.300 -0.127 0.000 1.207 55 R HN 0.538 nan 8.270 nan 0.000 0.463 56 L N 2.047 123.260 121.223 -0.017 0.000 2.298 56 L HA 0.406 4.747 4.340 0.001 0.000 0.284 56 L C -0.646 176.173 176.870 -0.084 0.000 1.013 56 L CA 0.130 54.956 54.840 -0.022 0.000 0.824 56 L CB 1.415 43.453 42.059 -0.034 0.000 1.221 56 L HN 0.739 nan 8.230 nan 0.000 0.418 57 D N 2.632 122.988 120.400 -0.074 0.000 2.473 57 D HA 0.117 4.758 4.640 0.001 0.000 0.242 57 D C 0.502 176.748 176.300 -0.091 0.000 1.106 57 D CA 0.055 53.986 54.000 -0.115 0.000 0.854 57 D CB 0.493 41.229 40.800 -0.107 0.000 1.192 57 D HN 0.376 nan 8.370 nan 0.000 0.503 58 R N 1.519 121.991 120.500 -0.047 0.000 2.489 58 R HA 0.086 4.426 4.340 0.001 0.000 0.287 58 R C 1.144 177.433 176.300 -0.017 0.000 1.053 58 R CA -0.244 55.841 56.100 -0.025 0.000 1.036 58 R CB 0.773 31.071 30.300 -0.003 0.000 0.966 58 R HN -0.245 nan 8.270 nan 0.000 0.432 59 R N 2.249 122.740 120.500 -0.015 0.000 2.083 59 R HA -0.139 4.202 4.340 0.001 0.000 0.237 59 R C 1.864 178.175 176.300 0.018 0.000 1.137 59 R CA 1.694 57.791 56.100 -0.005 0.000 0.951 59 R CB -0.483 29.815 30.300 -0.003 0.000 0.851 59 R HN 0.579 nan 8.270 nan 0.000 0.434 60 R N -0.196 120.318 120.500 0.024 0.000 2.115 60 R HA 0.041 4.381 4.340 0.001 0.000 0.226 60 R C 1.913 178.246 176.300 0.056 0.000 1.100 60 R CA 1.148 57.270 56.100 0.037 0.000 0.980 60 R CB -0.112 30.206 30.300 0.030 0.000 0.875 60 R HN 0.261 nan 8.270 nan 0.000 0.445 61 A N 0.658 123.512 122.820 0.057 0.000 1.930 61 A HA -0.091 4.230 4.320 0.001 0.000 0.217 61 A C 2.048 179.710 177.584 0.129 0.000 1.175 61 A CA 0.878 52.968 52.037 0.088 0.000 0.627 61 A CB -0.378 18.664 19.000 0.070 0.000 0.815 61 A HN 0.264 nan 8.150 nan 0.000 0.443 62 L N -1.064 120.209 121.223 0.082 0.000 2.083 62 L HA -0.159 4.181 4.340 0.001 0.000 0.209 62 L C 2.794 179.760 176.870 0.161 0.000 1.083 62 L CA 1.504 56.400 54.840 0.092 0.000 0.752 62 L CB -0.436 41.625 42.059 0.004 0.000 0.899 62 L HN 0.438 nan 8.230 nan 0.000 0.433 63 R N 0.343 120.912 120.500 0.116 0.000 2.066 63 R HA -0.212 4.129 4.340 0.001 0.000 0.232 63 R C 2.250 178.629 176.300 0.132 0.000 1.131 63 R CA 1.783 57.950 56.100 0.111 0.000 0.955 63 R CB -0.141 30.202 30.300 0.071 0.000 0.851 63 R HN 0.378 nan 8.270 nan 0.000 0.432 64 E N -0.332 119.946 120.200 0.130 0.000 2.058 64 E HA -0.246 4.105 4.350 0.001 0.000 0.194 64 E C 1.814 178.511 176.600 0.162 0.000 0.997 64 E CA 1.374 57.843 56.400 0.115 0.000 0.801 64 E CB -0.281 29.481 29.700 0.104 0.000 0.746 64 E HN 0.359 nan 8.360 nan 0.000 0.450 65 F N 0.773 120.806 119.950 0.139 0.000 2.120 65 F HA -0.273 4.254 4.527 0.000 0.000 0.300 65 F C 2.193 178.149 175.800 0.261 0.000 1.095 65 F CA 1.577 59.732 58.000 0.258 0.000 1.249 65 F CB -0.040 39.101 39.000 0.236 0.000 0.995 65 F HN 0.107 nan 8.300 nan 0.000 0.480 66 M N 0.198 120.017 119.600 0.366 0.000 2.254 66 M HA -0.131 4.350 4.480 0.001 0.000 0.265 66 M C 2.020 178.434 176.300 0.190 0.000 1.066 66 M CA 1.372 56.847 55.300 0.292 0.000 1.123 66 M CB -1.248 31.483 32.600 0.218 0.000 1.388 66 M HN 0.271 nan 8.290 nan 0.000 0.425 67 E N -0.027 120.228 120.200 0.092 0.000 2.051 67 E HA -0.235 4.115 4.350 0.001 0.000 0.192 67 E C 2.040 178.594 176.600 -0.077 0.000 0.991 67 E CA 1.319 57.732 56.400 0.022 0.000 0.799 67 E CB -0.093 29.607 29.700 -0.001 0.000 0.748 67 E HN 0.337 nan 8.360 nan 0.000 0.449 68 K N 0.752 121.028 120.400 -0.207 0.000 2.057 68 K HA -0.168 4.152 4.320 0.001 0.000 0.206 68 K C 1.848 178.149 176.600 -0.499 0.000 1.050 68 K CA 1.016 56.994 56.287 -0.515 0.000 0.935 68 K CB -0.368 31.604 32.500 -0.880 0.000 0.715 68 K HN 0.065 nan 8.250 nan 0.000 0.439 69 F N 1.344 121.054 119.950 -0.400 0.000 2.091 69 F HA -0.276 4.252 4.527 0.000 0.000 0.299 69 F C 1.832 177.729 175.800 0.161 0.000 1.103 69 F CA 2.287 60.323 58.000 0.059 0.000 1.228 69 F CB -0.671 38.417 39.000 0.147 0.000 0.984 69 F HN 0.048 nan 8.300 nan 0.000 0.477 70 T N 0.269 114.948 114.554 0.210 0.000 2.708 70 T HA -0.199 4.152 4.350 0.001 0.000 0.266 70 T C 1.699 176.369 174.700 -0.049 0.000 1.037 70 T CA 1.772 63.940 62.100 0.113 0.000 1.146 70 T CB -0.366 68.587 68.868 0.142 0.000 0.865 70 T HN 0.423 nan 8.240 nan 0.000 0.435 71 E N 0.491 120.619 120.200 -0.120 0.000 2.038 71 E HA -0.115 4.236 4.350 0.001 0.000 0.195 71 E C 2.403 178.854 176.600 -0.249 0.000 1.000 71 E CA 1.178 57.472 56.400 -0.177 0.000 0.803 71 E CB -0.359 29.205 29.700 -0.227 0.000 0.750 71 E HN 0.241 nan 8.360 nan 0.000 0.448 72 V N 0.406 120.097 119.914 -0.371 0.000 2.295 72 V HA -0.217 3.903 4.120 0.001 0.000 0.246 72 V C 1.650 177.366 176.094 -0.631 0.000 1.049 72 V CA 1.689 63.655 62.300 -0.556 0.000 1.024 72 V CB -0.366 31.015 31.823 -0.736 0.000 0.648 72 V HN 0.193 nan 8.190 nan 0.000 0.447 73 F N -0.779 118.961 119.950 -0.351 0.000 2.664 73 F HA 0.327 4.854 4.527 0.001 0.000 0.303 73 F C 1.232 176.911 175.800 -0.201 0.000 1.092 73 F CA -0.444 57.356 58.000 -0.335 0.000 1.305 73 F CB -0.175 38.446 39.000 -0.632 0.000 1.054 73 F HN -0.092 nan 8.300 nan 0.000 0.565 74 R N 0.885 121.362 120.500 -0.038 0.000 2.537 74 R HA 0.193 4.533 4.340 0.001 0.000 0.281 74 R C 1.264 177.567 176.300 0.004 0.000 0.988 74 R CA 1.095 57.192 56.100 -0.006 0.000 1.077 74 R CB -0.104 30.179 30.300 -0.029 0.000 0.932 74 R HN 0.491 nan 8.270 nan 0.000 0.409 75 G N 3.934 112.751 108.800 0.029 0.000 2.225 75 G HA2 -0.320 3.641 3.960 0.001 0.000 0.267 75 G HA3 -0.320 3.641 3.960 0.001 0.000 0.267 75 G C 0.321 175.246 174.900 0.043 0.000 1.024 75 G CA 0.655 45.772 45.100 0.029 0.000 0.784 75 G HN 0.752 nan 8.290 nan 0.000 0.507 76 R N -1.560 118.985 120.500 0.076 0.000 2.590 76 R HA 0.336 4.676 4.340 0.001 0.000 0.410 76 R C 1.912 178.295 176.300 0.138 0.000 1.010 76 R CA 0.013 56.178 56.100 0.109 0.000 1.155 76 R CB 0.007 30.392 30.300 0.142 0.000 1.455 76 R HN 0.300 nan 8.270 nan 0.000 0.567 77 M N 2.533 122.206 119.600 0.121 0.000 2.195 77 M HA -0.218 4.262 4.480 0.001 0.000 0.260 77 M C 1.610 177.987 176.300 0.128 0.000 1.066 77 M CA 1.905 57.287 55.300 0.137 0.000 1.089 77 M CB -0.206 32.460 32.600 0.110 0.000 1.377 77 M HN 0.230 nan 8.290 nan 0.000 0.411 78 D N -0.772 119.687 120.400 0.098 0.000 2.133 78 D HA -0.276 4.365 4.640 0.001 0.000 0.192 78 D C 1.462 177.822 176.300 0.099 0.000 1.001 78 D CA 2.115 56.166 54.000 0.085 0.000 0.844 78 D CB -0.821 40.017 40.800 0.065 0.000 0.944 78 D HN 0.576 nan 8.370 nan 0.000 0.447 79 E N 0.155 120.421 120.200 0.110 0.000 2.150 79 E HA -0.013 4.337 4.350 0.001 0.000 0.193 79 E C 2.363 179.034 176.600 0.117 0.000 0.985 79 E CA 0.489 56.957 56.400 0.113 0.000 0.814 79 E CB 0.021 29.802 29.700 0.134 0.000 0.752 79 E HN 0.380 nan 8.360 nan 0.000 0.466 80 L N 0.312 121.618 121.223 0.138 0.000 2.416 80 L HA 0.025 4.366 4.340 0.001 0.000 0.216 80 L C 2.335 179.374 176.870 0.281 0.000 1.098 80 L CA 0.296 55.220 54.840 0.141 0.000 0.840 80 L CB -0.062 42.074 42.059 0.128 0.000 0.981 80 L HN 0.089 nan 8.230 nan 0.000 0.462 81 E N 1.029 121.399 120.200 0.283 0.000 2.118 81 E HA -0.276 4.075 4.350 0.001 0.000 0.195 81 E C 1.432 178.225 176.600 0.321 0.000 0.992 81 E CA 1.656 58.244 56.400 0.313 0.000 0.804 81 E CB 0.083 29.869 29.700 0.144 0.000 0.741 81 E HN 0.572 nan 8.360 nan 0.000 0.458 82 D N -0.378 120.144 120.400 0.204 0.000 2.348 82 D HA -0.147 4.493 4.640 0.001 0.000 0.216 82 D C 1.269 177.661 176.300 0.154 0.000 0.970 82 D CA 0.511 54.602 54.000 0.152 0.000 0.889 82 D CB -0.262 40.596 40.800 0.096 0.000 0.912 82 D HN 0.102 nan 8.370 nan 0.000 0.524 83 R N -0.956 119.642 120.500 0.164 0.000 2.359 83 R HA 0.215 4.556 4.340 0.001 0.000 0.231 83 R C -0.234 176.085 176.300 0.031 0.000 0.913 83 R CA -0.299 55.841 56.100 0.065 0.000 1.075 83 R CB 0.086 30.379 30.300 -0.012 0.000 1.087 83 R HN 0.062 nan 8.270 nan 0.000 0.515 84 F N 1.890 121.907 119.950 0.112 0.000 2.411 84 F HA 0.080 4.607 4.527 0.001 0.000 0.355 84 F C 0.925 176.794 175.800 0.116 0.000 1.117 84 F CA -1.171 56.898 58.000 0.116 0.000 1.139 84 F CB 0.650 39.692 39.000 0.070 0.000 1.120 84 F HN 0.074 nan 8.300 nan 0.000 0.493 85 D N 1.755 122.338 120.400 0.304 0.000 2.478 85 D HA 0.032 4.672 4.640 0.001 0.000 0.269 85 D C 0.854 177.259 176.300 0.176 0.000 1.232 85 D CA -0.483 53.644 54.000 0.212 0.000 1.059 85 D CB 0.250 41.189 40.800 0.231 0.000 1.104 85 D HN 0.712 nan 8.370 nan 0.000 0.566 86 E N -0.972 119.300 120.200 0.119 0.000 2.478 86 E HA -0.114 4.237 4.350 0.001 0.000 0.198 86 E C 0.240 176.893 176.600 0.088 0.000 1.046 86 E CA 0.548 57.001 56.400 0.089 0.000 0.870 86 E CB -0.610 29.126 29.700 0.059 0.000 0.818 86 E HN 0.420 nan 8.360 nan 0.000 0.527 87 N N 0.064 118.829 118.700 0.108 0.000 2.203 87 N HA 0.170 4.911 4.740 0.001 0.000 0.207 87 N C 0.466 176.031 175.510 0.092 0.000 1.130 87 N CA 0.332 53.434 53.050 0.086 0.000 0.861 87 N CB 1.408 39.941 38.487 0.077 0.000 1.005 87 N HN 0.297 nan 8.380 nan 0.000 0.507 88 G N 0.665 109.545 108.800 0.134 0.000 2.147 88 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 88 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 88 G C -0.520 174.466 174.900 0.142 0.000 1.005 88 G CA -0.257 44.939 45.100 0.160 0.000 0.713 88 G HN 0.387 nan 8.290 nan 0.000 0.515 89 N N -0.361 118.405 118.700 0.109 0.000 2.479 89 N HA 0.576 5.317 4.740 0.001 0.000 0.285 89 N C -0.257 175.198 175.510 -0.091 0.000 1.075 89 N CA -0.630 52.390 53.050 -0.049 0.000 0.967 89 N CB 1.593 40.016 38.487 -0.107 0.000 1.137 89 N HN 0.249 nan 8.380 nan 0.000 0.472 90 L N 3.420 124.437 121.223 -0.343 0.000 2.282 90 L HA 0.534 4.874 4.340 0.001 0.000 0.288 90 L C -1.593 175.027 176.870 -0.417 0.000 1.033 90 L CA -0.336 54.162 54.840 -0.570 0.000 0.807 90 L CB -0.016 41.559 42.059 -0.806 0.000 1.209 90 L HN 0.397 nan 8.230 nan 0.000 0.423 91 F N 6.285 126.087 119.950 -0.248 0.000 2.427 91 F HA 0.603 5.131 4.527 0.001 0.000 0.346 91 F C -0.381 175.349 175.800 -0.117 0.000 1.120 91 F CA -0.464 57.462 58.000 -0.124 0.000 1.033 91 F CB 1.713 40.675 39.000 -0.063 0.000 1.126 91 F HN 0.363 nan 8.300 nan 0.000 0.462 92 L N 5.050 126.309 121.223 0.059 0.000 2.439 92 L HA 0.575 4.916 4.340 0.001 0.000 0.270 92 L C -1.028 175.855 176.870 0.023 0.000 0.972 92 L CA -0.836 54.020 54.840 0.027 0.000 0.836 92 L CB 1.607 43.675 42.059 0.015 0.000 1.255 92 L HN 0.537 nan 8.230 nan 0.000 0.404 93 R N 5.346 125.833 120.500 -0.023 0.000 2.407 93 R HA 0.767 5.108 4.340 0.001 0.000 0.303 93 R C -1.169 175.096 176.300 -0.059 0.000 0.981 93 R CA -0.600 55.424 56.100 -0.127 0.000 0.905 93 R CB 1.399 31.536 30.300 -0.271 0.000 1.099 93 R HN 0.570 nan 8.270 nan 0.000 0.459 94 L N 1.526 122.701 121.223 -0.079 0.000 2.329 94 L HA 0.291 4.632 4.340 0.001 0.000 0.279 94 L C -0.013 176.813 176.870 -0.072 0.000 1.014 94 L CA -1.047 53.754 54.840 -0.064 0.000 0.814 94 L CB 1.704 43.680 42.059 -0.138 0.000 1.257 94 L HN 0.550 nan 8.230 nan 0.000 0.424 95 D N 2.691 123.060 120.400 -0.051 0.000 2.451 95 D HA -0.083 4.558 4.640 0.001 0.000 0.254 95 D C 0.831 177.119 176.300 -0.020 0.000 1.204 95 D CA 0.515 54.493 54.000 -0.037 0.000 0.896 95 D CB 1.074 41.855 40.800 -0.031 0.000 1.136 95 D HN 0.512 nan 8.370 nan 0.000 0.499 96 K N 2.815 123.214 120.400 -0.000 0.000 2.057 96 K HA -0.182 4.138 4.320 0.001 0.000 0.207 96 K C 1.774 178.385 176.600 0.018 0.000 1.049 96 K CA 1.083 57.379 56.287 0.015 0.000 0.931 96 K CB 0.249 32.781 32.500 0.054 0.000 0.714 96 K HN 0.415 nan 8.250 nan 0.000 0.440 97 Q N 0.685 120.497 119.800 0.020 0.000 2.079 97 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 97 Q C 1.915 177.926 176.000 0.018 0.000 0.974 97 Q CA 1.173 56.988 55.803 0.020 0.000 0.840 97 Q CB -0.077 28.671 28.738 0.017 0.000 0.898 97 Q HN 0.221 nan 8.270 nan 0.000 0.430 98 K N 0.812 121.220 120.400 0.014 0.000 2.057 98 K HA -0.033 4.287 4.320 0.001 0.000 0.207 98 K C 2.030 178.654 176.600 0.042 0.000 1.049 98 K CA 1.191 57.492 56.287 0.023 0.000 0.931 98 K CB -0.433 32.078 32.500 0.018 0.000 0.714 98 K HN 0.183 nan 8.250 nan 0.000 0.440 99 A N 1.514 124.353 122.820 0.031 0.000 1.940 99 A HA -0.157 4.163 4.320 0.001 0.000 0.219 99 A C 2.191 179.804 177.584 0.047 0.000 1.176 99 A CA 1.227 53.289 52.037 0.041 0.000 0.631 99 A CB -0.533 18.450 19.000 -0.029 0.000 0.814 99 A HN 0.242 nan 8.150 nan 0.000 0.446 100 L N -0.405 120.836 121.223 0.031 0.000 2.131 100 L HA -0.101 4.239 4.340 0.001 0.000 0.210 100 L C 1.679 178.569 176.870 0.033 0.000 1.092 100 L CA 1.991 56.849 54.840 0.029 0.000 0.759 100 L CB -0.357 41.717 42.059 0.024 0.000 0.903 100 L HN 0.305 nan 8.230 nan 0.000 0.435 101 E N -0.123 120.098 120.200 0.034 0.000 2.502 101 E HA 0.155 4.506 4.350 0.001 0.000 0.194 101 E C 1.455 178.078 176.600 0.039 0.000 1.062 101 E CA 0.702 57.120 56.400 0.030 0.000 0.867 101 E CB -0.032 29.680 29.700 0.021 0.000 0.888 101 E HN 0.576 nan 8.360 nan 0.000 0.510 102 G N 0.530 109.370 108.800 0.068 0.000 2.141 102 G HA2 -0.241 3.719 3.960 0.001 0.000 0.231 102 G HA3 -0.241 3.719 3.960 0.001 0.000 0.231 102 G C 0.186 175.157 174.900 0.118 0.000 0.984 102 G CA 0.260 45.414 45.100 0.091 0.000 0.660 102 G HN 0.138 nan 8.290 nan 0.000 0.525 103 V N 0.224 120.219 119.914 0.135 0.000 2.459 103 V HA 0.669 4.790 4.120 0.001 0.000 0.295 103 V C -0.211 176.047 176.094 0.273 0.000 1.029 103 V CA -0.927 61.451 62.300 0.130 0.000 0.874 103 V CB 1.363 33.214 31.823 0.047 0.000 0.985 103 V HN 0.250 nan 8.190 nan 0.000 0.438 104 W N 3.148 124.384 121.300 -0.106 0.000 2.311 104 W HA 0.609 5.270 4.660 0.001 0.000 0.317 104 W C 0.225 176.654 176.519 -0.150 0.000 1.065 104 W CA -0.823 56.458 57.345 -0.107 0.000 1.364 104 W CB 0.592 29.962 29.460 -0.149 0.000 1.233 104 W HN 0.532 nan 8.180 nan 0.000 0.409 105 E N 5.972 126.214 120.200 0.071 0.000 2.185 105 E HA 0.419 4.769 4.350 0.001 0.000 0.261 105 E C -2.493 174.121 176.600 0.024 0.000 0.879 105 E CA -2.774 53.629 56.400 0.004 0.000 0.756 105 E CB 1.652 31.345 29.700 -0.012 0.000 1.152 105 E HN -0.056 nan 8.360 nan 0.000 0.416 106 P HA 0.127 nan 4.420 nan 0.000 0.275 106 P C -0.707 176.606 177.300 0.022 0.000 1.227 106 P CA -0.336 62.844 63.100 0.134 0.000 0.781 106 P CB 1.014 32.915 31.700 0.335 0.000 0.906 107 V N 0.481 120.376 119.914 -0.031 0.000 3.159 107 V HA 0.581 4.702 4.120 0.001 0.000 0.308 107 V C 0.646 176.664 176.094 -0.126 0.000 1.190 107 V CA -0.847 61.369 62.300 -0.139 0.000 1.037 107 V CB 2.620 34.313 31.823 -0.217 0.000 1.060 107 V HN 0.275 nan 8.190 nan 0.000 0.437 108 R N 0.587 120.979 120.500 -0.180 0.000 2.437 108 R HA 0.371 4.711 4.340 0.001 0.000 0.257 108 R C 0.184 176.518 176.300 0.057 0.000 0.927 108 R CA 0.330 56.418 56.100 -0.019 0.000 1.078 108 R CB -0.172 30.189 30.300 0.100 0.000 1.161 108 R HN 1.073 nan 8.270 nan 0.000 0.529 109 H N -3.570 115.495 119.070 -0.007 0.000 2.917 109 H HA 0.408 4.965 4.556 0.001 0.000 0.299 109 H C 0.108 175.438 175.328 0.003 0.000 1.418 109 H CA -0.317 55.733 56.048 0.003 0.000 1.138 109 H CB 0.610 30.374 29.762 0.004 0.000 1.830 109 H HN 0.092 nan 8.280 nan 0.000 0.514 110 G N 0.483 109.408 108.800 0.208 0.000 2.741 110 G HA2 -0.231 3.730 3.960 0.001 0.000 0.222 110 G HA3 -0.231 3.730 3.960 0.001 0.000 0.222 110 G C -0.877 174.079 174.900 0.094 0.000 1.364 110 G CA 0.157 45.334 45.100 0.129 0.000 0.866 110 G HN 0.933 nan 8.290 nan 0.000 0.555 111 D N 0.872 121.322 120.400 0.083 0.000 2.339 111 D HA 0.623 5.263 4.640 0.001 0.000 0.256 111 D C 0.446 176.800 176.300 0.090 0.000 1.214 111 D CA 1.360 55.440 54.000 0.133 0.000 0.877 111 D CB 0.538 41.411 40.800 0.122 0.000 1.111 111 D HN 1.233 nan 8.370 nan 0.000 0.478 112 A N 3.798 126.689 122.820 0.118 0.000 2.556 112 A HA 0.607 4.927 4.320 0.001 0.000 0.294 112 A C -0.707 176.941 177.584 0.106 0.000 1.091 112 A CA -0.777 51.263 52.037 0.005 0.000 0.704 112 A CB 0.984 19.854 19.000 -0.216 0.000 1.300 112 A HN 0.545 nan 8.150 nan 0.000 0.406 113 I N 2.595 123.184 120.570 0.032 0.000 2.337 113 I HA 0.206 4.376 4.170 0.001 0.000 0.291 113 I C -0.237 175.924 176.117 0.074 0.000 1.046 113 I CA -0.044 61.307 61.300 0.085 0.000 1.324 113 I CB 0.489 38.472 38.000 -0.028 0.000 1.409 113 I HN 0.540 nan 8.210 nan 0.000 0.494 114 H N 7.557 126.665 119.070 0.064 0.000 2.652 114 H HA 0.433 4.989 4.556 0.001 0.000 0.298 114 H C -0.546 174.822 175.328 0.066 0.000 1.076 114 H CA -0.632 55.464 56.048 0.078 0.000 1.360 114 H CB 1.184 31.007 29.762 0.101 0.000 1.421 114 H HN 0.368 nan 8.280 nan 0.000 0.464 115 L N 3.227 124.514 121.223 0.107 0.000 2.325 115 L HA 0.388 4.728 4.340 0.001 0.000 0.278 115 L C 0.245 177.044 176.870 -0.119 0.000 1.023 115 L CA -0.642 54.200 54.840 0.004 0.000 0.811 115 L CB 1.787 43.831 42.059 -0.025 0.000 1.249 115 L HN 0.403 nan 8.230 nan 0.000 0.431 116 K N 4.233 124.480 120.400 -0.255 0.000 2.507 116 K HA 0.519 4.840 4.320 0.001 0.000 0.253 116 K C -1.255 175.082 176.600 -0.439 0.000 0.969 116 K CA -0.426 55.513 56.287 -0.580 0.000 0.908 116 K CB 0.960 33.108 32.500 -0.588 0.000 1.127 116 K HN 0.545 nan 8.250 nan 0.000 0.437 117 I N 4.141 124.445 120.570 -0.443 0.000 2.307 117 I HA 0.174 4.345 4.170 0.001 0.000 0.289 117 I C -0.218 175.742 176.117 -0.262 0.000 1.021 117 I CA -0.830 60.266 61.300 -0.340 0.000 1.224 117 I CB 1.247 39.047 38.000 -0.334 0.000 1.376 117 I HN 0.365 nan 8.210 nan 0.000 0.470 118 K N 6.621 126.920 120.400 -0.168 0.000 2.273 118 K HA 0.357 4.677 4.320 0.001 0.000 0.287 118 K C -0.881 175.716 176.600 -0.005 0.000 1.089 118 K CA -0.325 55.921 56.287 -0.068 0.000 0.909 118 K CB 0.595 33.100 32.500 0.008 0.000 1.123 118 K HN 0.380 nan 8.250 nan 0.000 0.473 119 V N 4.517 124.437 119.914 0.011 0.000 2.583 119 V HA 0.102 4.223 4.120 0.001 0.000 0.287 119 V C 0.264 176.406 176.094 0.081 0.000 1.051 119 V CA -0.634 61.697 62.300 0.052 0.000 1.010 119 V CB 1.209 33.090 31.823 0.096 0.000 0.988 119 V HN 0.720 nan 8.190 nan 0.000 0.478 120 E N 3.933 124.196 120.200 0.106 0.000 2.081 120 E HA 0.442 4.793 4.350 0.001 0.000 0.270 120 E C -0.043 176.654 176.600 0.162 0.000 1.180 120 E CA 0.143 56.641 56.400 0.164 0.000 0.926 120 E CB 0.943 30.764 29.700 0.201 0.000 1.035 120 E HN 0.734 nan 8.360 nan 0.000 0.418 121 A N 4.078 127.021 122.820 0.205 0.000 2.437 121 A HA 0.663 4.984 4.320 0.001 0.000 0.293 121 A C -1.340 176.359 177.584 0.191 0.000 1.038 121 A CA -0.852 51.231 52.037 0.076 0.000 0.708 121 A CB 0.959 19.984 19.000 0.041 0.000 1.251 121 A HN 0.587 nan 8.150 nan 0.000 0.409 122 Y N 0.182 120.479 120.300 -0.005 0.000 2.687 122 Y HA 0.639 5.190 4.550 0.001 0.000 0.338 122 Y C -2.585 173.311 175.900 -0.006 0.000 1.189 122 Y CA -1.637 56.459 58.100 -0.007 0.000 1.097 122 Y CB 0.269 38.722 38.460 -0.011 0.000 1.342 122 Y HN 0.334 nan 8.280 nan 0.000 0.461 123 P HA 0.158 nan 4.420 nan 0.000 0.222 123 P C 0.249 177.593 177.300 0.073 0.000 1.153 123 P CA 1.333 64.519 63.100 0.144 0.000 0.798 123 P CB 0.008 31.767 31.700 0.097 0.000 0.796 124 A N 0.839 123.672 122.820 0.022 0.000 2.666 124 A HA 0.153 4.474 4.320 0.001 0.000 0.312 124 A C 1.296 178.883 177.584 0.005 0.000 1.471 124 A CA -0.365 51.676 52.037 0.007 0.000 1.134 124 A CB -0.283 18.707 19.000 -0.015 0.000 1.129 124 A HN 0.029 nan 8.150 nan 0.000 0.539 125 K N 1.219 121.640 120.400 0.035 0.000 2.032 125 K HA -0.188 4.133 4.320 0.001 0.000 0.209 125 K C 2.205 178.827 176.600 0.038 0.000 1.048 125 K CA 1.789 58.105 56.287 0.049 0.000 0.927 125 K CB -0.001 32.539 32.500 0.067 0.000 0.712 125 K HN 0.731 nan 8.250 nan 0.000 0.441 126 R N 1.185 121.706 120.500 0.035 0.000 2.061 126 R HA -0.134 4.206 4.340 0.001 0.000 0.230 126 R C 2.027 178.289 176.300 -0.065 0.000 1.140 126 R CA 1.413 57.530 56.100 0.028 0.000 0.940 126 R CB 0.017 30.342 30.300 0.041 0.000 0.839 126 R HN 0.092 nan 8.270 nan 0.000 0.429 127 E N 0.289 120.452 120.200 -0.062 0.000 2.085 127 E HA -0.144 4.207 4.350 0.001 0.000 0.194 127 E C 2.078 178.604 176.600 -0.123 0.000 0.994 127 E CA 1.246 57.588 56.400 -0.097 0.000 0.801 127 E CB -0.212 29.450 29.700 -0.064 0.000 0.743 127 E HN 0.229 nan 8.360 nan 0.000 0.453 128 V N 1.361 121.215 119.914 -0.100 0.000 2.379 128 V HA -0.185 3.936 4.120 0.001 0.000 0.245 128 V C 2.431 178.458 176.094 -0.112 0.000 1.044 128 V CA 1.591 63.823 62.300 -0.115 0.000 1.036 128 V CB -0.850 30.887 31.823 -0.143 0.000 0.664 128 V HN 0.229 nan 8.190 nan 0.000 0.453 129 A N -0.029 122.742 122.820 -0.082 0.000 1.883 129 A HA -0.172 4.149 4.320 0.001 0.000 0.217 129 A C 2.412 179.836 177.584 -0.268 0.000 1.186 129 A CA 2.174 54.192 52.037 -0.032 0.000 0.624 129 A CB -0.747 18.343 19.000 0.149 0.000 0.822 129 A HN 0.319 nan 8.150 nan 0.000 0.444 130 V N 0.069 119.635 119.914 -0.581 0.000 2.295 130 V HA -0.254 3.866 4.120 0.001 0.000 0.246 130 V C 2.655 178.526 176.094 -0.371 0.000 1.049 130 V CA 2.529 64.311 62.300 -0.864 0.000 1.024 130 V CB -0.698 30.715 31.823 -0.684 0.000 0.648 130 V HN 0.757 nan 8.190 nan 0.000 0.447 131 E N 0.881 120.950 120.200 -0.218 0.000 2.072 131 E HA -0.196 4.155 4.350 0.001 0.000 0.191 131 E C 1.950 178.511 176.600 -0.065 0.000 0.985 131 E CA 1.629 57.959 56.400 -0.116 0.000 0.801 131 E CB -0.405 29.238 29.700 -0.094 0.000 0.750 131 E HN 0.569 nan 8.360 nan 0.000 0.452 132 N N 0.268 118.933 118.700 -0.059 0.000 2.104 132 N HA -0.140 4.600 4.740 0.001 0.000 0.190 132 N C 1.557 177.097 175.510 0.049 0.000 1.024 132 N CA 1.321 54.367 53.050 -0.006 0.000 0.853 132 N CB -0.182 38.303 38.487 -0.004 0.000 1.008 132 N HN 0.273 nan 8.380 nan 0.000 0.424 133 I N 0.606 121.221 120.570 0.075 0.000 2.406 133 I HA -0.057 4.113 4.170 0.001 0.000 0.249 133 I C 2.366 178.586 176.117 0.171 0.000 1.122 133 I CA 0.525 61.944 61.300 0.198 0.000 1.431 133 I CB -0.796 37.443 38.000 0.398 0.000 1.087 133 I HN 0.183 nan 8.210 nan 0.000 0.424 134 R N 1.545 122.086 120.500 0.069 0.000 2.083 134 R HA -0.249 4.091 4.340 0.001 0.000 0.237 134 R C 2.249 178.585 176.300 0.061 0.000 1.137 134 R CA 1.885 58.018 56.100 0.055 0.000 0.951 134 R CB -0.094 30.201 30.300 -0.008 0.000 0.851 134 R HN 0.059 nan 8.270 nan 0.000 0.434 135 K N 1.271 121.698 120.400 0.044 0.000 2.044 135 K HA -0.164 4.156 4.320 0.001 0.000 0.210 135 K C 2.030 178.669 176.600 0.065 0.000 1.049 135 K CA 2.106 58.418 56.287 0.041 0.000 0.927 135 K CB -0.486 32.029 32.500 0.025 0.000 0.713 135 K HN 0.504 nan 8.250 nan 0.000 0.443 136 I N -2.148 118.481 120.570 0.098 0.000 2.830 136 I HA -0.032 4.139 4.170 0.001 0.000 0.263 136 I C 1.072 177.265 176.117 0.127 0.000 1.230 136 I CA 1.037 62.408 61.300 0.119 0.000 1.480 136 I CB -0.086 38.009 38.000 0.158 0.000 1.095 136 I HN -0.027 nan 8.210 nan 0.000 0.455 137 L N 1.636 122.938 121.223 0.131 0.000 2.667 137 L HA 0.297 4.637 4.340 0.001 0.000 0.232 137 L C 1.019 177.930 176.870 0.069 0.000 1.138 137 L CA -0.231 54.675 54.840 0.109 0.000 0.921 137 L CB -0.441 41.701 42.059 0.139 0.000 1.180 137 L HN 0.417 nan 8.230 nan 0.000 0.487 138 E N 0.000 120.234 120.200 0.056 0.000 2.725 138 E HA 0.000 4.350 4.350 0.001 0.000 0.291 138 E CA 0.000 56.422 56.400 0.037 0.000 0.976 138 E CB 0.000 29.718 29.700 0.031 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440