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 3lbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 T N 1.749 116.257 114.554 -0.077 0.000 2.916 2 T HA 0.236 4.585 4.350 -0.000 0.000 0.303 2 T C -0.464 174.092 174.700 -0.240 0.000 1.025 2 T CA 0.143 62.128 62.100 -0.192 0.000 1.142 2 T CB 0.437 69.165 68.868 -0.232 0.000 0.947 2 T HN 0.604 nan 8.240 nan 0.000 0.544 3 E N 1.976 121.984 120.200 -0.320 0.000 2.183 3 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 3 E C -1.544 174.812 176.600 -0.407 0.000 0.919 3 E CA -0.791 55.471 56.400 -0.230 0.000 0.781 3 E CB 0.841 30.471 29.700 -0.116 0.000 1.140 3 E HN 0.591 nan 8.360 nan 0.000 0.402 4 Y N 2.426 122.720 120.300 -0.010 0.000 2.331 4 Y HA 0.316 4.865 4.550 -0.000 0.000 0.334 4 Y C -0.372 175.517 175.900 -0.019 0.000 0.960 4 Y CA -0.924 57.169 58.100 -0.012 0.000 1.130 4 Y CB 1.815 40.270 38.460 -0.007 0.000 1.164 4 Y HN 0.305 nan 8.280 nan 0.000 0.458 5 K N 5.471 125.921 120.400 0.084 0.000 2.257 5 K HA 0.426 4.746 4.320 -0.000 0.000 0.270 5 K C -1.014 175.554 176.600 -0.054 0.000 1.098 5 K CA -0.141 56.153 56.287 0.011 0.000 0.943 5 K CB 0.467 32.956 32.500 -0.019 0.000 1.316 5 K HN 0.543 nan 8.250 nan 0.000 0.447 6 L N 2.651 123.859 121.223 -0.025 0.000 2.325 6 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 6 L C -0.214 176.578 176.870 -0.130 0.000 1.054 6 L CA -1.293 53.503 54.840 -0.074 0.000 0.804 6 L CB 1.429 43.534 42.059 0.077 0.000 1.200 6 L HN 0.167 nan 8.230 nan 0.000 0.436 7 V N 2.973 122.729 119.914 -0.262 0.000 2.577 7 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 7 V C -0.168 175.864 176.094 -0.103 0.000 1.042 7 V CA -0.648 61.520 62.300 -0.219 0.000 0.872 7 V CB 2.307 33.941 31.823 -0.315 0.000 0.998 7 V HN 0.442 nan 8.190 nan 0.000 0.423 8 V N 5.896 125.765 119.914 -0.075 0.000 2.350 8 V HA 0.620 4.739 4.120 -0.000 0.000 0.276 8 V C 0.030 176.065 176.094 -0.099 0.000 1.028 8 V CA -0.404 61.863 62.300 -0.056 0.000 0.860 8 V CB 1.453 33.277 31.823 0.001 0.000 0.990 8 V HN 0.763 nan 8.190 nan 0.000 0.453 9 V N 2.147 121.999 119.914 -0.102 0.000 3.001 9 V HA 1.163 5.283 4.120 -0.000 0.000 0.314 9 V C 0.025 175.858 176.094 -0.435 0.000 1.099 9 V CA -0.064 62.092 62.300 -0.241 0.000 0.989 9 V CB 1.676 33.401 31.823 -0.163 0.000 1.040 9 V HN 1.385 nan 8.190 nan 0.000 0.434 10 G N 0.395 108.748 108.800 -0.745 0.000 2.350 10 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 10 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 10 G C -0.427 174.397 174.900 -0.126 0.000 1.421 10 G CA -0.126 44.677 45.100 -0.495 0.000 0.934 10 G HN 1.961 nan 8.290 nan 0.000 0.632 11 A N -0.502 122.378 122.820 0.100 0.000 2.429 11 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 11 A C 1.393 179.069 177.584 0.154 0.000 1.088 11 A CA 0.925 53.087 52.037 0.209 0.000 0.784 11 A CB -0.073 19.055 19.000 0.214 0.000 1.038 11 A HN 2.375 nan 8.150 nan 0.000 0.501 12 G N -1.068 107.844 108.800 0.187 0.000 2.353 12 G HA2 0.505 4.465 3.960 -0.000 0.000 0.239 12 G HA3 0.505 4.465 3.960 -0.000 0.000 0.239 12 G C 1.222 176.201 174.900 0.133 0.000 1.295 12 G CA 0.481 45.700 45.100 0.198 0.000 0.884 12 G HN 2.348 nan 8.290 nan 0.000 0.537 13 G N -0.028 108.786 108.800 0.023 0.000 2.159 13 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 13 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 13 G C 1.242 176.035 174.900 -0.179 0.000 0.977 13 G CA 0.931 45.865 45.100 -0.277 0.000 0.652 13 G HN 1.951 nan 8.290 nan 0.000 0.531 14 V N -2.429 117.444 119.914 -0.068 0.000 3.041 14 V HA 0.518 4.638 4.120 -0.000 0.000 0.260 14 V C 1.919 177.969 176.094 -0.073 0.000 1.105 14 V CA 1.629 63.906 62.300 -0.038 0.000 1.125 14 V CB -0.213 31.619 31.823 0.013 0.000 0.730 14 V HN 2.267 nan 8.190 nan 0.000 0.479 15 G N 0.168 108.910 108.800 -0.097 0.000 2.151 15 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.156 15 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.156 15 G C 0.492 175.362 174.900 -0.050 0.000 1.017 15 G CA 0.255 45.310 45.100 -0.076 0.000 0.686 15 G HN 0.465 nan 8.290 nan 0.000 0.503 16 K N 0.392 120.765 120.400 -0.045 0.000 2.032 16 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 16 K C 2.619 179.218 176.600 -0.002 0.000 1.048 16 K CA 1.760 58.034 56.287 -0.022 0.000 0.927 16 K CB -0.234 32.253 32.500 -0.021 0.000 0.712 16 K HN 0.300 nan 8.250 nan 0.000 0.441 17 S N 0.792 116.486 115.700 -0.010 0.000 2.355 17 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 17 S C 2.156 176.709 174.600 -0.078 0.000 1.031 17 S CA 1.189 59.378 58.200 -0.017 0.000 0.993 17 S CB -0.255 62.954 63.200 0.016 0.000 0.859 17 S HN 0.442 nan 8.310 nan 0.000 0.453 18 A N 1.412 124.186 122.820 -0.076 0.000 1.908 18 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 18 A C 2.128 179.690 177.584 -0.036 0.000 1.181 18 A CA 1.235 53.223 52.037 -0.081 0.000 0.627 18 A CB -0.770 18.216 19.000 -0.024 0.000 0.818 18 A HN 0.447 nan 8.150 nan 0.000 0.445 19 L N -0.910 120.316 121.223 0.004 0.000 2.017 19 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 19 L C 2.865 179.754 176.870 0.031 0.000 1.073 19 L CA 1.903 56.782 54.840 0.065 0.000 0.745 19 L CB -0.876 41.253 42.059 0.117 0.000 0.894 19 L HN 0.364 nan 8.230 nan 0.000 0.432 20 T N 0.023 114.561 114.554 -0.026 0.000 2.746 20 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 20 T C 1.875 176.272 174.700 -0.505 0.000 1.039 20 T CA 1.402 63.333 62.100 -0.281 0.000 1.142 20 T CB -0.216 68.495 68.868 -0.261 0.000 0.866 20 T HN 0.179 nan 8.240 nan 0.000 0.444 21 I N 0.818 121.123 120.570 -0.442 0.000 2.315 21 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 21 I C 2.774 178.658 176.117 -0.388 0.000 1.117 21 I CA 0.958 61.975 61.300 -0.472 0.000 1.404 21 I CB -0.285 37.478 38.000 -0.396 0.000 1.071 21 I HN 0.152 nan 8.210 nan 0.000 0.419 22 Q N 1.100 120.735 119.800 -0.275 0.000 2.061 22 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 22 Q C 2.093 177.973 176.000 -0.199 0.000 0.984 22 Q CA 1.895 57.587 55.803 -0.184 0.000 0.846 22 Q CB -0.502 28.191 28.738 -0.074 0.000 0.902 22 Q HN 0.448 nan 8.270 nan 0.000 0.421 23 L N -0.501 120.559 121.223 -0.272 0.000 1.989 23 L HA -0.143 4.196 4.340 -0.000 0.000 0.211 23 L C 1.931 178.629 176.870 -0.286 0.000 1.071 23 L CA 1.670 56.306 54.840 -0.341 0.000 0.749 23 L CB -0.448 41.203 42.059 -0.681 0.000 0.890 23 L HN 0.305 nan 8.230 nan 0.000 0.431 24 I N -0.983 119.391 120.570 -0.327 0.000 2.480 24 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 24 I C 1.995 178.044 176.117 -0.114 0.000 1.124 24 I CA 1.217 62.383 61.300 -0.224 0.000 1.444 24 I CB -0.963 36.871 38.000 -0.277 0.000 1.098 24 I HN 0.501 nan 8.210 nan 0.000 0.428 25 Q N -0.237 119.494 119.800 -0.115 0.000 2.214 25 Q HA 0.191 4.531 4.340 -0.000 0.000 0.229 25 Q C -0.297 175.760 176.000 0.096 0.000 0.835 25 Q CA -0.158 55.662 55.803 0.028 0.000 0.953 25 Q CB 0.808 29.621 28.738 0.125 0.000 1.131 25 Q HN 0.335 nan 8.270 nan 0.000 0.501 26 N N 1.605 120.293 118.700 -0.020 0.000 2.754 26 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 26 N C -0.977 174.602 175.510 0.115 0.000 1.093 26 N CA 1.599 54.659 53.050 0.016 0.000 0.699 26 N CB -1.605 36.898 38.487 0.026 0.000 1.016 26 N HN 0.651 nan 8.380 nan 0.000 0.552 27 H N -3.329 115.742 119.070 0.003 0.000 3.008 27 H HA 0.640 5.196 4.556 -0.000 0.000 0.354 27 H C -1.318 174.069 175.328 0.098 0.000 1.252 27 H CA -1.087 54.987 56.048 0.044 0.000 1.117 27 H CB 0.635 30.411 29.762 0.024 0.000 1.857 27 H HN -0.041 nan 8.280 nan 0.000 0.547 28 F N 2.494 122.431 119.950 -0.022 0.000 2.404 28 F HA 0.476 5.003 4.527 -0.000 0.000 0.354 28 F C -1.027 174.768 175.800 -0.008 0.000 1.122 28 F CA -1.088 56.869 58.000 -0.072 0.000 1.080 28 F CB 1.021 40.002 39.000 -0.031 0.000 1.131 28 F HN 0.481 nan 8.300 nan 0.000 0.471 29 V N 7.601 127.144 119.914 -0.618 0.000 2.405 29 V HA 0.045 4.165 4.120 -0.000 0.000 0.264 29 V C 0.214 175.725 176.094 -0.972 0.000 1.048 29 V CA 0.122 62.103 62.300 -0.533 0.000 0.966 29 V CB 0.663 32.309 31.823 -0.295 0.000 1.015 29 V HN 0.751 nan 8.190 nan 0.000 0.477 30 D N 2.048 122.072 120.400 -0.626 0.000 2.213 30 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 30 D C 1.134 177.322 176.300 -0.185 0.000 0.961 30 D CA 0.553 54.291 54.000 -0.436 0.000 0.853 30 D CB 0.287 41.032 40.800 -0.093 0.000 0.967 30 D HN 0.850 nan 8.370 nan 0.000 0.496 31 E N 0.103 120.235 120.200 -0.115 0.000 2.345 31 E HA 0.033 4.383 4.350 -0.000 0.000 0.259 31 E C -0.861 175.781 176.600 0.070 0.000 1.117 31 E CA -0.669 55.730 56.400 -0.001 0.000 0.913 31 E CB 0.679 30.385 29.700 0.009 0.000 1.057 31 E HN 0.002 nan 8.360 nan 0.000 0.432 32 Y N 1.790 122.065 120.300 -0.041 0.000 2.464 32 Y HA 0.303 4.853 4.550 -0.000 0.000 0.326 32 Y C -1.622 174.274 175.900 -0.008 0.000 0.969 32 Y CA -1.942 56.143 58.100 -0.025 0.000 1.270 32 Y CB 0.621 39.079 38.460 -0.004 0.000 1.103 32 Y HN 0.451 nan 8.280 nan 0.000 0.491 33 D N 8.401 128.937 120.400 0.228 0.000 2.453 33 D HA 0.325 4.965 4.640 -0.000 0.000 0.238 33 D C -2.637 173.716 176.300 0.088 0.000 1.088 33 D CA -1.482 52.538 54.000 0.034 0.000 0.854 33 D CB 1.678 42.502 40.800 0.039 0.000 1.076 33 D HN 0.311 nan 8.370 nan 0.000 0.533 34 P HA 0.070 nan 4.420 nan 0.000 0.265 34 P C -0.221 177.117 177.300 0.062 0.000 1.193 34 P CA 0.040 63.192 63.100 0.087 0.000 0.765 34 P CB 0.593 32.289 31.700 -0.008 0.000 0.823 35 T N 3.772 118.373 114.554 0.077 0.000 2.845 35 T HA 0.204 4.554 4.350 -0.000 0.000 0.288 35 T C 1.520 176.145 174.700 -0.124 0.000 0.980 35 T CA -0.397 61.702 62.100 -0.001 0.000 1.071 35 T CB 0.574 69.462 68.868 0.032 0.000 0.941 35 T HN 0.140 nan 8.240 nan 0.000 0.487 36 I N 1.287 121.729 120.570 -0.214 0.000 2.315 36 I HA 0.225 4.395 4.170 -0.000 0.000 0.233 36 I C 1.000 176.992 176.117 -0.209 0.000 1.067 36 I CA 1.024 62.075 61.300 -0.414 0.000 1.376 36 I CB -0.471 37.314 38.000 -0.358 0.000 1.143 36 I HN 0.700 nan 8.210 nan 0.000 0.421 37 E N 0.580 120.709 120.200 -0.119 0.000 2.522 37 E HA 0.209 4.559 4.350 -0.000 0.000 0.315 37 E C -1.847 174.717 176.600 -0.061 0.000 0.917 37 E CA -0.325 56.041 56.400 -0.058 0.000 0.796 37 E CB 1.370 31.062 29.700 -0.012 0.000 1.323 37 E HN 0.107 nan 8.360 nan 0.000 0.397 38 D N 1.349 121.714 120.400 -0.058 0.000 2.419 38 D HA 0.397 5.037 4.640 -0.000 0.000 0.234 38 D C -1.006 175.206 176.300 -0.148 0.000 1.014 38 D CA -0.459 53.464 54.000 -0.129 0.000 0.919 38 D CB 2.165 42.875 40.800 -0.149 0.000 1.366 38 D HN 0.226 nan 8.370 nan 0.000 0.490 39 S N 0.406 115.936 115.700 -0.283 0.000 2.513 39 S HA 0.671 5.141 4.470 -0.000 0.000 0.299 39 S C -1.720 172.630 174.600 -0.418 0.000 1.087 39 S CA -0.552 57.526 58.200 -0.204 0.000 1.012 39 S CB 0.465 63.596 63.200 -0.116 0.000 1.044 39 S HN 0.315 nan 8.310 nan 0.000 0.485 40 Y N 1.884 122.165 120.300 -0.032 0.000 2.477 40 Y HA 0.636 5.186 4.550 -0.000 0.000 0.347 40 Y C 0.290 176.169 175.900 -0.035 0.000 0.981 40 Y CA -0.882 57.195 58.100 -0.038 0.000 1.033 40 Y CB 2.006 40.430 38.460 -0.060 0.000 1.245 40 Y HN 0.570 nan 8.280 nan 0.000 0.455 41 R N 2.003 122.575 120.500 0.120 0.000 2.686 41 R HA 0.684 5.024 4.340 -0.000 0.000 0.283 41 R C -1.498 174.834 176.300 0.053 0.000 0.978 41 R CA -1.212 54.927 56.100 0.065 0.000 0.897 41 R CB 2.689 33.008 30.300 0.032 0.000 1.192 41 R HN 0.615 nan 8.270 nan 0.000 0.457 42 K N 1.508 121.929 120.400 0.035 0.000 2.557 42 K HA 0.114 4.434 4.320 -0.000 0.000 0.257 42 K C -1.698 174.915 176.600 0.022 0.000 0.933 42 K CA -0.617 55.683 56.287 0.023 0.000 0.820 42 K CB 2.334 34.838 32.500 0.006 0.000 1.330 42 K HN 0.559 nan 8.250 nan 0.000 0.432 43 Q N 3.445 123.257 119.800 0.019 0.000 2.267 43 Q HA 0.500 4.839 4.340 -0.000 0.000 0.255 43 Q C -0.990 175.018 176.000 0.013 0.000 0.923 43 Q CA -0.625 55.188 55.803 0.017 0.000 0.925 43 Q CB 1.187 29.932 28.738 0.012 0.000 1.195 43 Q HN 0.464 nan 8.270 nan 0.000 0.417 44 V N 0.623 120.540 119.914 0.004 0.000 3.087 44 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 44 V C -0.939 175.127 176.094 -0.046 0.000 1.187 44 V CA -1.039 61.255 62.300 -0.010 0.000 0.999 44 V CB 1.896 33.716 31.823 -0.004 0.000 1.049 44 V HN 0.494 nan 8.190 nan 0.000 0.431 45 V N 3.864 123.746 119.914 -0.054 0.000 2.383 45 V HA 0.556 4.676 4.120 -0.000 0.000 0.275 45 V C -0.135 175.858 176.094 -0.168 0.000 1.036 45 V CA -0.149 62.106 62.300 -0.075 0.000 0.889 45 V CB 0.997 32.800 31.823 -0.033 0.000 0.985 45 V HN 0.740 nan 8.190 nan 0.000 0.459 46 I N 4.009 124.448 120.570 -0.218 0.000 2.410 46 I HA 0.407 4.576 4.170 -0.000 0.000 0.286 46 I C -0.221 175.798 176.117 -0.164 0.000 1.009 46 I CA -0.593 60.510 61.300 -0.328 0.000 1.111 46 I CB 1.716 39.386 38.000 -0.550 0.000 1.262 46 I HN 0.620 nan 8.210 nan 0.000 0.443 47 D N 5.623 125.959 120.400 -0.107 0.000 2.697 47 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 47 D C 1.137 177.416 176.300 -0.035 0.000 1.167 47 D CA 1.444 55.414 54.000 -0.051 0.000 0.656 47 D CB -0.866 39.907 40.800 -0.045 0.000 1.025 47 D HN 1.176 nan 8.370 nan 0.000 0.419 48 G N 0.183 108.964 108.800 -0.032 0.000 2.199 48 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 48 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 48 G C 0.108 175.000 174.900 -0.013 0.000 0.982 48 G CA 0.554 45.644 45.100 -0.017 0.000 0.632 48 G HN 0.641 nan 8.290 nan 0.000 0.529 49 E N 1.271 121.459 120.200 -0.020 0.000 2.134 49 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 49 E C -0.279 176.319 176.600 -0.003 0.000 0.959 49 E CA -0.365 56.035 56.400 0.001 0.000 0.783 49 E CB 0.615 30.332 29.700 0.027 0.000 1.095 49 E HN 0.080 nan 8.360 nan 0.000 0.399 50 T N 4.585 119.142 114.554 0.005 0.000 2.752 50 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 50 T C -0.132 174.585 174.700 0.029 0.000 0.923 50 T CA -0.384 61.719 62.100 0.006 0.000 1.112 50 T CB -0.542 68.328 68.868 0.004 0.000 0.884 50 T HN 0.563 nan 8.240 nan 0.000 0.525 51 C N 3.055 122.381 119.300 0.042 0.000 3.154 51 C HA 0.857 5.316 4.460 -0.000 0.000 0.312 51 C C -0.782 174.254 174.990 0.077 0.000 1.349 51 C CA -1.412 57.662 59.018 0.094 0.000 1.518 51 C CB 0.459 28.366 27.740 0.279 0.000 1.934 51 C HN 0.697 nan 8.230 nan 0.000 0.462 52 L N 1.713 122.985 121.223 0.081 0.000 2.280 52 L HA 0.629 4.968 4.340 -0.000 0.000 0.287 52 L C -0.490 176.446 176.870 0.109 0.000 1.023 52 L CA -0.627 54.250 54.840 0.062 0.000 0.819 52 L CB 0.748 42.821 42.059 0.023 0.000 1.212 52 L HN 0.720 nan 8.230 nan 0.000 0.420 53 L N 4.840 126.117 121.223 0.091 0.000 2.281 53 L HA 0.365 4.705 4.340 -0.000 0.000 0.285 53 L C -0.110 176.802 176.870 0.069 0.000 1.074 53 L CA -0.199 54.701 54.840 0.099 0.000 0.817 53 L CB 0.890 42.986 42.059 0.062 0.000 1.168 53 L HN 0.594 nan 8.230 nan 0.000 0.434 54 D N 5.702 126.146 120.400 0.073 0.000 2.349 54 D HA 0.428 5.068 4.640 -0.000 0.000 0.232 54 D C -0.826 175.508 176.300 0.055 0.000 1.071 54 D CA -0.355 53.676 54.000 0.052 0.000 0.832 54 D CB 1.354 42.172 40.800 0.031 0.000 1.086 54 D HN 0.361 nan 8.370 nan 0.000 0.504 55 I N 3.908 124.522 120.570 0.074 0.000 2.436 55 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 55 I C -0.589 175.587 176.117 0.097 0.000 1.010 55 I CA -1.048 60.306 61.300 0.090 0.000 1.098 55 I CB 2.160 40.216 38.000 0.093 0.000 1.266 55 I HN 0.218 nan 8.210 nan 0.000 0.434 56 L N 6.094 127.338 121.223 0.035 0.000 2.287 56 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 56 L C -0.549 176.311 176.870 -0.017 0.000 1.022 56 L CA -0.022 54.813 54.840 -0.007 0.000 0.814 56 L CB 1.105 43.118 42.059 -0.077 0.000 1.217 56 L HN 0.431 nan 8.230 nan 0.000 0.420 57 D N 3.017 123.441 120.400 0.040 0.000 2.396 57 D HA 0.327 4.967 4.640 -0.000 0.000 0.225 57 D C -0.096 176.185 176.300 -0.032 0.000 1.121 57 D CA -0.089 53.938 54.000 0.046 0.000 0.853 57 D CB 0.854 41.766 40.800 0.185 0.000 1.043 57 D HN 0.646 nan 8.370 nan 0.000 0.500 58 T N 0.325 114.818 114.554 -0.101 0.000 2.910 58 T HA 0.751 5.101 4.350 -0.000 0.000 0.279 58 T C 0.246 174.956 174.700 0.016 0.000 0.989 58 T CA -0.986 61.047 62.100 -0.112 0.000 0.968 58 T CB 1.299 69.949 68.868 -0.362 0.000 1.135 58 T HN 0.322 nan 8.240 nan 0.000 0.562 59 A N -0.077 122.804 122.820 0.101 0.000 2.366 59 A HA 0.618 4.938 4.320 -0.000 0.000 0.272 59 A C 1.356 179.085 177.584 0.241 0.000 1.135 59 A CA -0.257 51.865 52.037 0.141 0.000 0.804 59 A CB 0.004 19.078 19.000 0.123 0.000 1.064 59 A HN 1.136 nan 8.150 nan 0.000 0.499 60 G N 1.089 110.021 108.800 0.219 0.000 2.603 60 G HA2 0.068 4.027 3.960 -0.000 0.000 0.214 60 G HA3 0.068 4.027 3.960 -0.000 0.000 0.214 60 G C 0.614 175.681 174.900 0.277 0.000 1.140 60 G CA -0.049 45.203 45.100 0.252 0.000 0.800 60 G HN 0.777 nan 8.290 nan 0.000 0.533 61 Q N 0.619 120.591 119.800 0.287 0.000 2.247 61 Q HA 0.097 4.437 4.340 -0.000 0.000 0.288 61 Q C 0.793 176.937 176.000 0.242 0.000 1.079 61 Q CA -0.028 55.938 55.803 0.271 0.000 0.932 61 Q CB 0.928 29.872 28.738 0.342 0.000 1.133 61 Q HN 0.449 nan 8.270 nan 0.000 0.377 62 E N 2.356 122.646 120.200 0.150 0.000 2.209 62 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 62 E C 0.997 177.613 176.600 0.028 0.000 0.993 62 E CA 1.098 57.553 56.400 0.091 0.000 0.819 62 E CB 0.244 29.975 29.700 0.053 0.000 0.745 62 E HN 0.562 nan 8.360 nan 0.000 0.477 63 E N -0.226 119.948 120.200 -0.043 0.000 2.187 63 E HA -0.207 4.142 4.350 -0.000 0.000 0.199 63 E C 0.728 177.138 176.600 -0.317 0.000 1.004 63 E CA 1.144 57.402 56.400 -0.236 0.000 0.813 63 E CB -0.195 29.259 29.700 -0.411 0.000 0.736 63 E HN 0.437 nan 8.360 nan 0.000 0.468 64 Y N 0.181 120.520 120.300 0.065 0.000 2.583 64 Y HA 0.128 4.678 4.550 -0.000 0.000 0.294 64 Y C 1.779 177.724 175.900 0.075 0.000 1.170 64 Y CA 0.170 58.315 58.100 0.075 0.000 1.265 64 Y CB -0.191 38.331 38.460 0.103 0.000 1.119 64 Y HN 0.046 nan 8.280 nan 0.000 0.522 65 S N -0.683 115.090 115.700 0.123 0.000 2.442 65 S HA -0.203 4.266 4.470 -0.000 0.000 0.236 65 S C 2.216 176.827 174.600 0.017 0.000 1.007 65 S CA 0.787 59.025 58.200 0.063 0.000 0.965 65 S CB -0.305 62.889 63.200 -0.010 0.000 0.773 65 S HN 0.411 nan 8.310 nan 0.000 0.504 66 A N 1.912 124.750 122.820 0.029 0.000 2.019 66 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 66 A C 2.196 179.782 177.584 0.003 0.000 1.164 66 A CA 1.338 53.377 52.037 0.004 0.000 0.644 66 A CB -0.759 18.248 19.000 0.012 0.000 0.805 66 A HN 0.632 nan 8.150 nan 0.000 0.449 67 M N -1.108 118.528 119.600 0.061 0.000 2.619 67 M HA -0.015 4.465 4.480 -0.000 0.000 0.251 67 M C 1.989 178.210 176.300 -0.131 0.000 1.106 67 M CA 0.576 55.911 55.300 0.058 0.000 1.086 67 M CB -0.145 32.569 32.600 0.191 0.000 1.465 67 M HN 0.344 nan 8.290 nan 0.000 0.506 68 R N 0.544 120.883 120.500 -0.268 0.000 2.075 68 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 68 R C 1.993 177.878 176.300 -0.692 0.000 1.126 68 R CA 1.478 57.100 56.100 -0.796 0.000 0.963 68 R CB -0.542 29.519 30.300 -0.397 0.000 0.858 68 R HN 0.442 nan 8.270 nan 0.000 0.435 69 D N 0.639 120.848 120.400 -0.317 0.000 2.133 69 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 69 D C 1.894 178.106 176.300 -0.145 0.000 0.997 69 D CA 1.469 55.350 54.000 -0.199 0.000 0.840 69 D CB 0.232 40.963 40.800 -0.115 0.000 0.947 69 D HN 0.088 nan 8.370 nan 0.000 0.452 70 Q N 0.008 119.740 119.800 -0.113 0.000 2.050 70 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 70 Q C 2.256 178.300 176.000 0.072 0.000 0.980 70 Q CA 1.957 57.756 55.803 -0.007 0.000 0.840 70 Q CB -0.903 27.854 28.738 0.032 0.000 0.898 70 Q HN 0.603 nan 8.270 nan 0.000 0.424 71 Y N -1.435 118.930 120.300 0.108 0.000 2.373 71 Y HA 0.140 4.690 4.550 -0.000 0.000 0.293 71 Y C 1.750 177.790 175.900 0.232 0.000 1.129 71 Y CA 0.873 59.058 58.100 0.142 0.000 1.226 71 Y CB -0.741 37.804 38.460 0.142 0.000 1.000 71 Y HN 0.058 nan 8.280 nan 0.000 0.549 72 M N 0.280 120.020 119.600 0.233 0.000 2.229 72 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 72 M C 2.261 178.727 176.300 0.276 0.000 1.063 72 M CA 1.486 56.987 55.300 0.335 0.000 1.114 72 M CB -0.251 32.332 32.600 -0.028 0.000 1.387 72 M HN 0.177 nan 8.290 nan 0.000 0.420 73 R N -0.407 120.178 120.500 0.142 0.000 2.083 73 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 73 R C 2.121 178.509 176.300 0.147 0.000 1.137 73 R CA 1.927 58.095 56.100 0.115 0.000 0.951 73 R CB -0.616 29.721 30.300 0.063 0.000 0.851 73 R HN 0.352 nan 8.270 nan 0.000 0.434 74 T N -0.181 114.469 114.554 0.160 0.000 2.896 74 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 74 T C 1.052 175.814 174.700 0.104 0.000 1.050 74 T CA 0.832 63.004 62.100 0.121 0.000 1.140 74 T CB -0.194 68.738 68.868 0.107 0.000 0.877 74 T HN 0.374 nan 8.240 nan 0.000 0.457 75 G N 0.889 109.771 108.800 0.137 0.000 2.432 75 G HA2 0.149 4.109 3.960 -0.000 0.000 0.239 75 G HA3 0.149 4.109 3.960 -0.000 0.000 0.239 75 G C 0.273 175.111 174.900 -0.104 0.000 1.291 75 G CA -0.330 44.705 45.100 -0.107 0.000 0.863 75 G HN 0.398 nan 8.290 nan 0.000 0.560 76 E N 0.731 120.826 120.200 -0.175 0.000 2.251 76 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 76 E C 1.231 177.758 176.600 -0.121 0.000 0.964 76 E CA 0.500 56.860 56.400 -0.067 0.000 0.868 76 E CB 0.631 30.334 29.700 0.004 0.000 0.828 76 E HN 0.556 nan 8.360 nan 0.000 0.481 77 G N 0.297 108.898 108.800 -0.332 0.000 2.706 77 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 77 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 77 G C -1.557 173.032 174.900 -0.519 0.000 1.403 77 G CA -0.680 44.285 45.100 -0.226 0.000 0.954 77 G HN -0.057 nan 8.290 nan 0.000 0.500 78 F N 0.632 120.583 119.950 0.002 0.000 2.493 78 F HA 0.465 4.992 4.527 -0.000 0.000 0.329 78 F C -0.111 175.667 175.800 -0.037 0.000 1.126 78 F CA -0.852 57.146 58.000 -0.002 0.000 0.937 78 F CB 2.434 41.448 39.000 0.025 0.000 1.146 78 F HN 0.271 nan 8.300 nan 0.000 0.442 79 L N 4.326 125.567 121.223 0.030 0.000 2.295 79 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 79 L C -0.805 176.053 176.870 -0.019 0.000 1.079 79 L CA 0.012 54.807 54.840 -0.075 0.000 0.830 79 L CB -0.023 41.868 42.059 -0.280 0.000 1.200 79 L HN 0.703 nan 8.230 nan 0.000 0.438 80 C N 4.993 124.318 119.300 0.041 0.000 2.200 80 C HA 0.495 4.955 4.460 -0.000 0.000 0.328 80 C C 0.222 175.260 174.990 0.080 0.000 1.148 80 C CA -1.070 57.982 59.018 0.057 0.000 1.624 80 C CB -0.233 27.592 27.740 0.142 0.000 2.167 80 C HN 0.485 nan 8.230 nan 0.000 0.484 81 V N 5.290 125.205 119.914 0.001 0.000 2.427 81 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 81 V C -0.055 176.105 176.094 0.110 0.000 1.034 81 V CA -0.310 61.983 62.300 -0.012 0.000 0.893 81 V CB 0.788 32.554 31.823 -0.095 0.000 0.982 81 V HN 0.751 nan 8.190 nan 0.000 0.452 82 F N 2.436 122.439 119.950 0.089 0.000 2.639 82 F HA 0.995 5.522 4.527 -0.000 0.000 0.339 82 F C 0.002 175.861 175.800 0.099 0.000 1.071 82 F CA -1.550 56.522 58.000 0.120 0.000 0.994 82 F CB 1.449 40.588 39.000 0.232 0.000 1.341 82 F HN 0.543 nan 8.300 nan 0.000 0.498 83 A N 1.340 124.267 122.820 0.177 0.000 2.317 83 A HA 0.579 4.899 4.320 -0.000 0.000 0.327 83 A C 0.619 178.326 177.584 0.205 0.000 1.178 83 A CA -0.588 51.470 52.037 0.034 0.000 0.817 83 A CB 0.305 19.331 19.000 0.043 0.000 1.189 83 A HN 1.094 nan 8.150 nan 0.000 0.489 84 I N 0.343 120.952 120.570 0.065 0.000 3.083 84 I HA -0.076 4.094 4.170 -0.000 0.000 0.273 84 I C 0.994 177.185 176.117 0.122 0.000 1.297 84 I CA 1.399 62.805 61.300 0.177 0.000 1.452 84 I CB -0.302 37.748 38.000 0.084 0.000 1.078 84 I HN 0.544 nan 8.210 nan 0.000 0.484 85 N N 0.681 119.437 118.700 0.093 0.000 2.273 85 N HA 0.048 4.787 4.740 -0.000 0.000 0.231 85 N C -0.314 175.249 175.510 0.089 0.000 1.134 85 N CA -0.099 52.993 53.050 0.069 0.000 0.856 85 N CB -0.290 38.222 38.487 0.042 0.000 1.068 85 N HN 0.352 nan 8.380 nan 0.000 0.510 86 N N 0.133 118.916 118.700 0.139 0.000 2.675 86 N HA 0.171 4.911 4.740 -0.000 0.000 0.254 86 N C -0.034 175.584 175.510 0.180 0.000 1.224 86 N CA -0.106 53.032 53.050 0.146 0.000 0.777 86 N CB 0.986 39.564 38.487 0.152 0.000 1.256 86 N HN -0.116 nan 8.380 nan 0.000 0.531 87 T N 0.885 115.513 114.554 0.124 0.000 2.720 87 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 87 T C 1.590 176.385 174.700 0.158 0.000 1.037 87 T CA 1.370 63.541 62.100 0.119 0.000 1.144 87 T CB 0.133 69.040 68.868 0.065 0.000 0.864 87 T HN 0.303 nan 8.240 nan 0.000 0.444 88 K N 1.820 122.297 120.400 0.129 0.000 2.103 88 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 88 K C 2.477 179.166 176.600 0.148 0.000 1.048 88 K CA 1.877 58.235 56.287 0.119 0.000 0.930 88 K CB -0.800 31.760 32.500 0.099 0.000 0.716 88 K HN 0.449 nan 8.250 nan 0.000 0.444 89 S N -0.515 115.300 115.700 0.192 0.000 2.383 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 89 S C 2.056 176.811 174.600 0.258 0.000 1.026 89 S CA 0.885 59.227 58.200 0.237 0.000 0.981 89 S CB -0.792 62.569 63.200 0.269 0.000 0.818 89 S HN 0.338 nan 8.310 nan 0.000 0.472 90 F N 2.917 122.886 119.950 0.032 0.000 2.102 90 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 90 F C 2.272 177.985 175.800 -0.144 0.000 1.105 90 F CA 1.897 59.718 58.000 -0.299 0.000 1.239 90 F CB -0.607 38.067 39.000 -0.543 0.000 0.991 90 F HN 0.249 nan 8.300 nan 0.000 0.474 91 E N -0.373 119.788 120.200 -0.065 0.000 2.204 91 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 91 E C 1.566 178.138 176.600 -0.046 0.000 0.990 91 E CA 1.211 57.542 56.400 -0.116 0.000 0.821 91 E CB -0.269 29.436 29.700 0.008 0.000 0.750 91 E HN 0.439 nan 8.360 nan 0.000 0.477 92 D N 0.512 120.939 120.400 0.045 0.000 2.312 92 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 92 D C 1.751 178.169 176.300 0.197 0.000 0.964 92 D CA 0.377 54.455 54.000 0.130 0.000 0.877 92 D CB 0.044 40.969 40.800 0.208 0.000 0.924 92 D HN 0.141 nan 8.370 nan 0.000 0.515 93 I N 0.577 121.213 120.570 0.109 0.000 2.208 93 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 93 I C 2.264 178.501 176.117 0.200 0.000 1.097 93 I CA 1.303 62.703 61.300 0.166 0.000 1.363 93 I CB -1.006 37.008 38.000 0.022 0.000 1.051 93 I HN 0.131 nan 8.210 nan 0.000 0.413 94 H N 1.569 120.658 119.070 0.031 0.000 2.352 94 H HA -0.241 4.315 4.556 -0.000 0.000 0.299 94 H C 2.351 177.680 175.328 0.001 0.000 1.097 94 H CA 2.351 58.431 56.048 0.053 0.000 1.311 94 H CB -0.116 29.653 29.762 0.012 0.000 1.377 94 H HN 0.520 nan 8.280 nan 0.000 0.504 95 Q N -1.144 118.640 119.800 -0.027 0.000 2.170 95 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 95 Q C 1.536 177.394 176.000 -0.237 0.000 0.976 95 Q CA 1.665 57.370 55.803 -0.163 0.000 0.858 95 Q CB -0.515 28.131 28.738 -0.155 0.000 0.907 95 Q HN 0.586 nan 8.270 nan 0.000 0.433 96 Y N 0.763 121.011 120.300 -0.086 0.000 2.163 96 Y HA -0.083 4.466 4.550 -0.000 0.000 0.288 96 Y C 2.756 178.533 175.900 -0.205 0.000 1.136 96 Y CA 1.361 59.405 58.100 -0.093 0.000 1.147 96 Y CB -0.134 38.323 38.460 -0.005 0.000 0.987 96 Y HN 0.076 nan 8.280 nan 0.000 0.509 97 R N 0.995 121.432 120.500 -0.106 0.000 2.091 97 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 97 R C 1.720 177.788 176.300 -0.386 0.000 1.136 97 R CA 1.709 57.602 56.100 -0.344 0.000 0.959 97 R CB -0.235 29.664 30.300 -0.668 0.000 0.856 97 R HN 0.346 nan 8.270 nan 0.000 0.437 98 E N 0.616 120.565 120.200 -0.418 0.000 2.077 98 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 98 E C 1.903 178.349 176.600 -0.258 0.000 0.989 98 E CA 1.113 57.293 56.400 -0.366 0.000 0.800 98 E CB -0.243 29.215 29.700 -0.404 0.000 0.746 98 E HN 0.493 nan 8.360 nan 0.000 0.452 99 Q N 0.397 120.051 119.800 -0.243 0.000 2.084 99 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 99 Q C 2.332 178.200 176.000 -0.220 0.000 0.978 99 Q CA 0.995 56.672 55.803 -0.211 0.000 0.844 99 Q CB -0.094 28.515 28.738 -0.215 0.000 0.898 99 Q HN 0.225 nan 8.270 nan 0.000 0.426 100 I N 0.904 121.309 120.570 -0.275 0.000 2.208 100 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 100 I C 2.621 178.586 176.117 -0.254 0.000 1.097 100 I CA 1.396 62.476 61.300 -0.367 0.000 1.363 100 I CB -0.329 37.324 38.000 -0.579 0.000 1.051 100 I HN 0.230 nan 8.210 nan 0.000 0.413 101 K N 1.208 121.470 120.400 -0.230 0.000 2.026 101 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 101 K C 2.322 178.853 176.600 -0.115 0.000 1.048 101 K CA 1.357 57.546 56.287 -0.163 0.000 0.929 101 K CB -0.026 32.371 32.500 -0.171 0.000 0.713 101 K HN 0.247 nan 8.250 nan 0.000 0.439 102 R N 0.262 120.688 120.500 -0.123 0.000 2.080 102 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 102 R C 2.394 178.649 176.300 -0.075 0.000 1.137 102 R CA 1.675 57.721 56.100 -0.091 0.000 0.943 102 R CB -0.612 29.630 30.300 -0.098 0.000 0.846 102 R HN 0.068 nan 8.270 nan 0.000 0.431 103 V N 1.612 121.471 119.914 -0.092 0.000 2.358 103 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 103 V C 1.973 178.048 176.094 -0.031 0.000 1.047 103 V CA 1.576 63.837 62.300 -0.066 0.000 1.035 103 V CB -0.296 31.477 31.823 -0.084 0.000 0.658 103 V HN 0.201 nan 8.190 nan 0.000 0.452 104 K N -0.310 120.068 120.400 -0.037 0.000 2.486 104 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 104 K C 0.692 177.299 176.600 0.010 0.000 1.033 104 K CA 0.425 56.716 56.287 0.007 0.000 1.004 104 K CB -0.741 31.765 32.500 0.008 0.000 0.798 104 K HN 0.577 nan 8.250 nan 0.000 0.495 105 D N 0.913 121.305 120.400 -0.013 0.000 2.704 105 D HA -0.179 4.461 4.640 -0.000 0.000 0.232 105 D C -1.124 175.180 176.300 0.007 0.000 1.183 105 D CA 0.714 54.709 54.000 -0.008 0.000 0.647 105 D CB -0.789 40.011 40.800 0.002 0.000 1.013 105 D HN 0.109 nan 8.370 nan 0.000 0.415 106 S N -0.136 115.564 115.700 -0.000 0.000 2.535 106 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 106 S C -0.286 174.317 174.600 0.005 0.000 1.149 106 S CA -0.441 57.774 58.200 0.025 0.000 0.888 106 S CB 1.841 65.083 63.200 0.069 0.000 1.110 106 S HN 0.060 nan 8.310 nan 0.000 0.463 107 D N 1.286 121.701 120.400 0.024 0.000 2.349 107 D HA 0.265 4.905 4.640 -0.000 0.000 0.214 107 D C -0.208 176.118 176.300 0.044 0.000 1.063 107 D CA 0.324 54.334 54.000 0.017 0.000 0.847 107 D CB 0.327 41.143 40.800 0.027 0.000 0.933 107 D HN 0.529 nan 8.370 nan 0.000 0.513 108 D N 0.506 120.955 120.400 0.082 0.000 2.891 108 D HA 0.104 4.744 4.640 -0.000 0.000 0.312 108 D C -0.365 176.005 176.300 0.117 0.000 1.354 108 D CA -0.151 53.928 54.000 0.133 0.000 0.838 108 D CB 1.368 42.282 40.800 0.190 0.000 1.117 108 D HN -0.026 nan 8.370 nan 0.000 0.473 109 V N 2.140 122.067 119.914 0.022 0.000 2.555 109 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 109 V C -1.993 174.075 176.094 -0.044 0.000 1.044 109 V CA -1.262 61.006 62.300 -0.054 0.000 1.026 109 V CB 0.726 32.543 31.823 -0.011 0.000 0.981 109 V HN 0.004 nan 8.190 nan 0.000 0.480 110 P HA 0.274 nan 4.420 nan 0.000 0.266 110 P C -0.463 176.890 177.300 0.087 0.000 1.215 110 P CA 0.516 63.599 63.100 -0.028 0.000 0.763 110 P CB 0.272 31.925 31.700 -0.078 0.000 0.806 111 M N 1.779 121.436 119.600 0.096 0.000 2.622 111 M HA 0.532 5.012 4.480 -0.000 0.000 0.276 111 M C -1.220 175.142 176.300 0.104 0.000 1.265 111 M CA -1.067 54.311 55.300 0.130 0.000 0.850 111 M CB 2.667 35.352 32.600 0.142 0.000 1.720 111 M HN -0.150 nan 8.290 nan 0.000 0.465 112 V N 1.947 121.916 119.914 0.093 0.000 2.686 112 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 112 V C -1.268 174.896 176.094 0.116 0.000 1.065 112 V CA -0.770 61.577 62.300 0.077 0.000 0.894 112 V CB 2.274 34.092 31.823 -0.009 0.000 1.004 112 V HN 0.688 nan 8.190 nan 0.000 0.424 113 L N 6.223 127.570 121.223 0.206 0.000 2.290 113 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 113 L C -0.478 176.549 176.870 0.262 0.000 1.078 113 L CA 0.444 55.478 54.840 0.323 0.000 0.815 113 L CB 1.318 43.659 42.059 0.471 0.000 1.162 113 L HN 0.467 nan 8.230 nan 0.000 0.435 114 V N 4.783 124.784 119.914 0.145 0.000 2.409 114 V HA 0.579 4.699 4.120 -0.000 0.000 0.291 114 V C 0.548 176.431 176.094 -0.351 0.000 1.020 114 V CA -0.443 61.781 62.300 -0.125 0.000 0.848 114 V CB 1.437 33.135 31.823 -0.209 0.000 0.990 114 V HN 0.897 nan 8.190 nan 0.000 0.430 115 G N 3.121 111.631 108.800 -0.484 0.000 2.571 115 G HA2 0.372 4.332 3.960 -0.000 0.000 0.327 115 G HA3 0.372 4.332 3.960 -0.000 0.000 0.327 115 G C -0.311 174.280 174.900 -0.516 0.000 1.008 115 G CA -0.297 44.262 45.100 -0.901 0.000 1.136 115 G HN 0.620 nan 8.290 nan 0.000 0.444 116 N N 1.249 119.662 118.700 -0.478 0.000 2.447 116 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 116 N C 0.750 176.155 175.510 -0.175 0.000 1.226 116 N CA -0.525 52.369 53.050 -0.260 0.000 0.980 116 N CB 0.492 38.861 38.487 -0.198 0.000 1.206 116 N HN 0.467 nan 8.380 nan 0.000 0.558 117 K N -0.761 119.567 120.400 -0.119 0.000 3.192 117 K HA -0.183 4.136 4.320 -0.000 0.000 0.278 117 K C 0.745 177.295 176.600 -0.082 0.000 1.164 117 K CA 0.784 57.021 56.287 -0.083 0.000 0.816 117 K CB -2.670 29.802 32.500 -0.046 0.000 1.256 117 K HN 0.684 nan 8.250 nan 0.000 0.497 118 C N -0.699 118.540 119.300 -0.102 0.000 2.511 118 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 118 C C 1.977 176.921 174.990 -0.076 0.000 1.451 118 C CA 0.532 59.500 59.018 -0.082 0.000 1.735 118 C CB -0.565 27.118 27.740 -0.095 0.000 1.704 118 C HN 0.567 nan 8.230 nan 0.000 0.571 119 D N 1.139 121.484 120.400 -0.092 0.000 2.277 119 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 119 D C 0.766 177.027 176.300 -0.065 0.000 0.962 119 D CA 0.366 54.311 54.000 -0.090 0.000 0.865 119 D CB -0.186 40.535 40.800 -0.130 0.000 0.939 119 D HN 0.534 nan 8.370 nan 0.000 0.510 120 L N 0.609 121.801 121.223 -0.051 0.000 2.395 120 L HA 0.337 4.676 4.340 -0.000 0.000 0.269 120 L C 1.409 178.267 176.870 -0.020 0.000 1.133 120 L CA -0.435 54.388 54.840 -0.030 0.000 0.812 120 L CB 1.557 43.606 42.059 -0.017 0.000 1.125 120 L HN -0.065 nan 8.230 nan 0.000 0.452 121 A N 2.302 125.114 122.820 -0.013 0.000 2.195 121 A HA 0.262 4.582 4.320 -0.000 0.000 0.210 121 A C 1.408 178.990 177.584 -0.003 0.000 1.165 121 A CA 0.598 52.629 52.037 -0.010 0.000 0.806 121 A CB -0.047 18.947 19.000 -0.010 0.000 0.847 121 A HN 0.735 nan 8.150 nan 0.000 0.482 122 A N 0.673 123.495 122.820 0.003 0.000 3.033 122 A HA 0.312 4.632 4.320 -0.000 0.000 0.250 122 A C 0.747 178.338 177.584 0.012 0.000 1.633 122 A CA -0.405 51.637 52.037 0.008 0.000 1.290 122 A CB -0.831 18.177 19.000 0.014 0.000 1.048 122 A HN 0.464 nan 8.150 nan 0.000 0.648 123 R N 0.532 121.036 120.500 0.007 0.000 2.489 123 R HA 0.189 4.529 4.340 -0.000 0.000 0.287 123 R C 0.856 177.158 176.300 0.002 0.000 1.053 123 R CA 1.126 57.232 56.100 0.010 0.000 1.036 123 R CB 0.427 30.730 30.300 0.005 0.000 0.966 123 R HN 0.445 nan 8.270 nan 0.000 0.432 124 T N -0.440 114.117 114.554 0.004 0.000 3.016 124 T HA 0.164 4.514 4.350 -0.000 0.000 0.271 124 T C 0.003 174.663 174.700 -0.066 0.000 0.968 124 T CA -0.282 61.808 62.100 -0.017 0.000 0.891 124 T CB 0.556 69.426 68.868 0.003 0.000 1.149 124 T HN 0.210 nan 8.240 nan 0.000 0.524 125 V N 3.141 123.013 119.914 -0.070 0.000 2.334 125 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 125 V C -0.357 175.650 176.094 -0.144 0.000 1.016 125 V CA -1.022 61.149 62.300 -0.215 0.000 0.832 125 V CB 1.340 32.979 31.823 -0.306 0.000 0.999 125 V HN 0.314 nan 8.190 nan 0.000 0.439 126 E N 1.961 122.054 120.200 -0.180 0.000 2.373 126 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 126 E C 1.296 177.828 176.600 -0.113 0.000 1.073 126 E CA -0.030 56.308 56.400 -0.103 0.000 0.894 126 E CB 1.544 31.188 29.700 -0.093 0.000 1.008 126 E HN 0.561 nan 8.360 nan 0.000 0.420 127 S N 2.072 117.765 115.700 -0.012 0.000 2.365 127 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 127 S C 1.828 176.378 174.600 -0.084 0.000 1.039 127 S CA 2.014 60.250 58.200 0.059 0.000 1.033 127 S CB 0.015 63.299 63.200 0.141 0.000 0.887 127 S HN 0.494 nan 8.310 nan 0.000 0.447 128 R N 0.954 121.411 120.500 -0.072 0.000 2.105 128 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 128 R C 2.391 178.602 176.300 -0.147 0.000 1.135 128 R CA 2.072 58.121 56.100 -0.085 0.000 0.967 128 R CB -0.698 29.569 30.300 -0.056 0.000 0.861 128 R HN 0.564 nan 8.270 nan 0.000 0.442 129 Q N -0.667 119.012 119.800 -0.201 0.000 2.084 129 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 129 Q C 2.126 177.975 176.000 -0.251 0.000 0.978 129 Q CA 1.855 57.517 55.803 -0.235 0.000 0.844 129 Q CB -0.217 28.308 28.738 -0.356 0.000 0.898 129 Q HN 0.516 nan 8.270 nan 0.000 0.426 130 A N 0.768 123.309 122.820 -0.465 0.000 1.929 130 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 130 A C 1.954 179.217 177.584 -0.534 0.000 1.176 130 A CA 1.199 52.916 52.037 -0.532 0.000 0.628 130 A CB -0.392 17.973 19.000 -1.059 0.000 0.816 130 A HN 0.329 nan 8.150 nan 0.000 0.444 131 Q N -0.199 119.321 119.800 -0.467 0.000 2.077 131 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 131 Q C 1.547 177.485 176.000 -0.104 0.000 0.989 131 Q CA 1.687 57.395 55.803 -0.159 0.000 0.853 131 Q CB -0.297 28.422 28.738 -0.032 0.000 0.907 131 Q HN 0.575 nan 8.270 nan 0.000 0.418 132 D N 0.416 120.746 120.400 -0.115 0.000 2.123 132 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 132 D C 1.790 178.004 176.300 -0.142 0.000 0.992 132 D CA 0.735 54.677 54.000 -0.096 0.000 0.833 132 D CB -0.208 40.542 40.800 -0.083 0.000 0.954 132 D HN 0.091 nan 8.370 nan 0.000 0.455 133 L N 0.850 121.971 121.223 -0.171 0.000 2.017 133 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 133 L C 2.106 178.695 176.870 -0.469 0.000 1.073 133 L CA 1.897 56.528 54.840 -0.349 0.000 0.745 133 L CB -0.907 40.953 42.059 -0.332 0.000 0.894 133 L HN -0.013 nan 8.230 nan 0.000 0.432 134 A N -0.365 122.325 122.820 -0.217 0.000 1.902 134 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 134 A C 2.527 180.097 177.584 -0.023 0.000 1.181 134 A CA 1.867 53.870 52.037 -0.057 0.000 0.623 134 A CB -0.709 18.363 19.000 0.120 0.000 0.818 134 A HN 0.523 nan 8.150 nan 0.000 0.443 135 R N 0.427 120.907 120.500 -0.035 0.000 2.103 135 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 135 R C 2.429 178.728 176.300 -0.002 0.000 1.142 135 R CA 2.256 58.355 56.100 -0.002 0.000 0.960 135 R CB -0.357 29.936 30.300 -0.012 0.000 0.858 135 R HN 0.658 nan 8.270 nan 0.000 0.439 136 S N -0.840 114.814 115.700 -0.076 0.000 2.423 136 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 136 S C 1.430 176.117 174.600 0.144 0.000 1.014 136 S CA 0.690 58.877 58.200 -0.023 0.000 0.965 136 S CB -0.263 62.876 63.200 -0.102 0.000 0.785 136 S HN 0.416 nan 8.310 nan 0.000 0.495 137 Y N 1.831 122.158 120.300 0.045 0.000 2.511 137 Y HA 0.398 4.948 4.550 -0.000 0.000 0.279 137 Y C 2.032 177.964 175.900 0.053 0.000 1.157 137 Y CA -0.945 57.185 58.100 0.051 0.000 1.300 137 Y CB -0.868 37.627 38.460 0.058 0.000 1.052 137 Y HN 0.433 nan 8.280 nan 0.000 0.529 138 G N 1.335 110.250 108.800 0.192 0.000 2.160 138 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 138 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 138 G C 0.152 175.134 174.900 0.137 0.000 1.022 138 G CA 0.442 45.624 45.100 0.137 0.000 0.741 138 G HN 0.482 nan 8.290 nan 0.000 0.508 139 I N -3.339 117.326 120.570 0.159 0.000 3.002 139 I HA 0.863 5.033 4.170 -0.000 0.000 0.310 139 I C -2.548 173.654 176.117 0.142 0.000 1.087 139 I CA -3.324 58.068 61.300 0.153 0.000 1.017 139 I CB 2.009 40.126 38.000 0.195 0.000 1.226 139 I HN -0.121 nan 8.210 nan 0.000 0.443 140 P HA 0.211 nan 4.420 nan 0.000 0.274 140 P C -1.753 175.665 177.300 0.196 0.000 1.237 140 P CA 0.147 63.323 63.100 0.127 0.000 0.793 140 P CB 0.282 32.027 31.700 0.074 0.000 0.977 141 Y N 1.688 122.022 120.300 0.057 0.000 2.376 141 Y HA 0.663 5.213 4.550 -0.000 0.000 0.340 141 Y C -1.182 174.738 175.900 0.033 0.000 0.965 141 Y CA -0.921 57.221 58.100 0.071 0.000 1.078 141 Y CB 1.011 39.529 38.460 0.097 0.000 1.193 141 Y HN 0.200 nan 8.280 nan 0.000 0.452 142 I N 5.667 125.861 120.570 -0.626 0.000 2.569 142 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 142 I C -0.911 174.760 176.117 -0.743 0.000 1.088 142 I CA -0.879 60.087 61.300 -0.555 0.000 1.047 142 I CB 2.337 40.169 38.000 -0.280 0.000 1.237 142 I HN 0.579 nan 8.210 nan 0.000 0.421 143 E N 3.726 123.574 120.200 -0.587 0.000 2.277 143 E HA 0.535 4.885 4.350 -0.000 0.000 0.274 143 E C -0.626 175.809 176.600 -0.274 0.000 1.022 143 E CA -0.456 55.692 56.400 -0.420 0.000 0.853 143 E CB 2.113 31.651 29.700 -0.270 0.000 1.086 143 E HN 0.663 nan 8.360 nan 0.000 0.397 144 T N -1.450 112.959 114.554 -0.240 0.000 2.883 144 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 144 T C -0.594 174.013 174.700 -0.156 0.000 1.117 144 T CA -0.937 61.053 62.100 -0.184 0.000 1.006 144 T CB 1.797 70.558 68.868 -0.178 0.000 1.191 144 T HN 0.230 nan 8.240 nan 0.000 0.508 145 S N -0.236 115.382 115.700 -0.137 0.000 2.779 145 S HA 0.593 5.063 4.470 -0.000 0.000 0.293 145 S C 1.145 175.665 174.600 -0.134 0.000 1.150 145 S CA -0.166 57.949 58.200 -0.142 0.000 1.057 145 S CB 0.664 63.767 63.200 -0.162 0.000 1.021 145 S HN 1.157 nan 8.310 nan 0.000 0.485 146 A N 4.936 127.708 122.820 -0.080 0.000 2.019 146 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 146 A C 1.993 179.486 177.584 -0.151 0.000 1.164 146 A CA 1.657 53.694 52.037 0.001 0.000 0.644 146 A CB -0.394 18.708 19.000 0.171 0.000 0.805 146 A HN 0.824 nan 8.150 nan 0.000 0.449 147 K N -0.345 119.713 120.400 -0.571 0.000 2.007 147 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 147 K C 1.964 178.212 176.600 -0.587 0.000 1.047 147 K CA 1.901 57.404 56.287 -1.307 0.000 0.937 147 K CB -0.249 31.470 32.500 -1.303 0.000 0.718 147 K HN 0.559 nan 8.250 nan 0.000 0.438 148 T N -2.441 111.904 114.554 -0.350 0.000 3.081 148 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 148 T C 0.687 175.298 174.700 -0.148 0.000 1.100 148 T CA 0.093 62.065 62.100 -0.212 0.000 1.038 148 T CB 0.015 68.783 68.868 -0.166 0.000 0.962 148 T HN 0.381 nan 8.240 nan 0.000 0.516 149 R N -0.246 120.169 120.500 -0.142 0.000 3.785 149 R HA -0.160 4.180 4.340 -0.000 0.000 0.476 149 R C 0.297 176.535 176.300 -0.103 0.000 0.905 149 R CA 0.945 56.983 56.100 -0.103 0.000 1.412 149 R CB -1.900 28.349 30.300 -0.085 0.000 2.077 149 R HN 0.683 nan 8.270 nan 0.000 0.504 150 Q N 0.792 120.526 119.800 -0.111 0.000 2.262 150 Q HA 0.113 4.453 4.340 -0.000 0.000 0.298 150 Q C 1.273 177.205 176.000 -0.114 0.000 1.083 150 Q CA 1.573 57.312 55.803 -0.106 0.000 0.962 150 Q CB 0.311 28.985 28.738 -0.107 0.000 1.104 150 Q HN 0.410 nan 8.270 nan 0.000 0.376 151 G N 2.418 111.150 108.800 -0.113 0.000 2.212 151 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 151 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 151 G C 0.622 175.450 174.900 -0.120 0.000 0.978 151 G CA 0.378 45.402 45.100 -0.126 0.000 0.632 151 G HN 0.566 nan 8.290 nan 0.000 0.537 152 V N 0.463 120.319 119.914 -0.097 0.000 2.261 152 V HA -0.153 3.966 4.120 -0.000 0.000 0.246 152 V C 2.583 178.669 176.094 -0.013 0.000 1.047 152 V CA 2.819 65.100 62.300 -0.032 0.000 1.015 152 V CB -0.567 31.242 31.823 -0.025 0.000 0.642 152 V HN 0.588 nan 8.190 nan 0.000 0.446 153 E N 0.007 120.106 120.200 -0.170 0.000 2.058 153 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 153 E C 2.005 178.360 176.600 -0.408 0.000 0.997 153 E CA 1.542 57.681 56.400 -0.435 0.000 0.801 153 E CB -0.264 29.102 29.700 -0.558 0.000 0.746 153 E HN 0.618 nan 8.360 nan 0.000 0.450 154 D N 0.612 120.878 120.400 -0.224 0.000 2.133 154 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 154 D C 1.864 178.115 176.300 -0.081 0.000 0.997 154 D CA 1.429 55.356 54.000 -0.122 0.000 0.840 154 D CB -0.359 40.382 40.800 -0.099 0.000 0.947 154 D HN 0.184 nan 8.370 nan 0.000 0.452 155 A N 0.281 123.031 122.820 -0.116 0.000 1.858 155 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 155 A C 2.149 179.633 177.584 -0.167 0.000 1.190 155 A CA 1.115 53.044 52.037 -0.180 0.000 0.617 155 A CB -1.038 17.786 19.000 -0.294 0.000 0.827 155 A HN 0.154 nan 8.150 nan 0.000 0.443 156 F N -1.752 118.148 119.950 -0.084 0.000 2.146 156 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 156 F C 2.266 178.149 175.800 0.138 0.000 1.096 156 F CA 1.267 59.266 58.000 -0.002 0.000 1.275 156 F CB -0.477 38.514 39.000 -0.015 0.000 1.008 156 F HN 0.244 nan 8.300 nan 0.000 0.480 157 Y N 0.029 120.376 120.300 0.078 0.000 2.314 157 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 157 Y C 2.641 178.512 175.900 -0.049 0.000 1.129 157 Y CA 0.930 59.023 58.100 -0.011 0.000 1.201 157 Y CB -1.768 36.682 38.460 -0.017 0.000 0.999 157 Y HN -0.000 nan 8.280 nan 0.000 0.541 158 T N 0.693 115.317 114.554 0.117 0.000 2.788 158 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 158 T C 2.064 176.770 174.700 0.010 0.000 1.044 158 T CA 1.132 63.255 62.100 0.038 0.000 1.139 158 T CB -0.560 68.312 68.868 0.006 0.000 0.867 158 T HN 0.148 nan 8.240 nan 0.000 0.454 159 L N 1.373 122.597 121.223 0.001 0.000 2.046 159 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 159 L C 2.398 179.243 176.870 -0.042 0.000 1.077 159 L CA 1.414 56.243 54.840 -0.017 0.000 0.747 159 L CB -0.795 41.242 42.059 -0.037 0.000 0.896 159 L HN 0.069 nan 8.230 nan 0.000 0.432 160 V N -0.046 119.812 119.914 -0.093 0.000 2.287 160 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 160 V C 2.693 178.654 176.094 -0.222 0.000 1.053 160 V CA 2.164 64.279 62.300 -0.308 0.000 1.027 160 V CB -0.665 30.845 31.823 -0.521 0.000 0.646 160 V HN 0.458 nan 8.190 nan 0.000 0.447 161 R N -0.375 120.055 120.500 -0.117 0.000 2.152 161 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 161 R C 2.255 178.556 176.300 0.001 0.000 1.117 161 R CA 1.063 57.133 56.100 -0.050 0.000 0.981 161 R CB -0.177 30.112 30.300 -0.018 0.000 0.870 161 R HN 0.540 nan 8.270 nan 0.000 0.451 162 E N 0.613 120.819 120.200 0.009 0.000 2.076 162 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 162 E C 2.045 178.684 176.600 0.067 0.000 0.979 162 E CA 0.797 57.222 56.400 0.043 0.000 0.807 162 E CB -0.024 29.701 29.700 0.040 0.000 0.761 162 E HN 0.355 nan 8.360 nan 0.000 0.454 163 I N 0.948 121.549 120.570 0.052 0.000 2.264 163 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 163 I C 2.367 178.593 176.117 0.182 0.000 1.111 163 I CA 1.138 62.505 61.300 0.112 0.000 1.382 163 I CB -0.184 37.906 38.000 0.151 0.000 1.060 163 I HN -0.026 nan 8.210 nan 0.000 0.418 164 R N 0.256 120.838 120.500 0.136 0.000 2.235 164 R HA -0.101 4.239 4.340 -0.000 0.000 0.213 164 R C 1.933 178.304 176.300 0.118 0.000 1.059 164 R CA 0.698 56.883 56.100 0.141 0.000 0.997 164 R CB -0.125 30.229 30.300 0.089 0.000 0.884 164 R HN 0.496 nan 8.270 nan 0.000 0.462 165 Q N -0.850 119.020 119.800 0.117 0.000 2.451 165 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 165 Q C 0.146 176.233 176.000 0.145 0.000 0.947 165 Q CA 0.266 56.133 55.803 0.108 0.000 0.937 165 Q CB 0.208 29.002 28.738 0.093 0.000 1.025 165 Q HN 0.310 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.107 119.070 0.061 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.084 56.048 0.061 0.000 1.023 166 H CB 0.000 29.806 29.762 0.073 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496