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 1t3y_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATKIDKEACR AAYNLVRDDG SAVIWVTFKY DGSTIVPGEQ GAEYQHFIQQ DATA SEQUENCE CTDDVRLFAF VRFTTGDAMS KRSKFALITW IGENVSGLQR AKTGTDKTLV DATA SEQUENCE KEVVQNFAKE FVISDRKELE EDFIKSELKK A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.058 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 T N 2.013 116.615 114.554 0.080 0.000 2.916 3 T HA 0.358 4.646 4.350 -0.103 0.000 0.303 3 T C 0.239 174.965 174.700 0.044 0.000 1.025 3 T CA 0.728 62.892 62.100 0.107 0.000 1.142 3 T CB 0.621 69.591 68.868 0.170 0.000 0.947 3 T HN 0.477 nan 8.240 nan 0.000 0.544 4 K N 1.866 122.283 120.400 0.029 0.000 2.306 4 K HA 0.784 5.042 4.320 -0.103 0.000 0.236 4 K C -0.728 175.844 176.600 -0.048 0.000 1.013 4 K CA -0.900 55.381 56.287 -0.010 0.000 0.857 4 K CB 2.187 34.689 32.500 0.003 0.000 1.214 4 K HN 0.467 nan 8.250 nan 0.000 0.449 5 I N 0.407 120.935 120.570 -0.070 0.000 2.686 5 I HA 0.169 4.277 4.170 -0.103 0.000 0.295 5 I C -1.456 174.620 176.117 -0.068 0.000 1.114 5 I CA -0.654 60.584 61.300 -0.103 0.000 1.038 5 I CB 1.988 39.881 38.000 -0.178 0.000 1.238 5 I HN 0.563 nan 8.210 nan 0.000 0.420 6 D N 6.907 127.280 120.400 -0.045 0.000 2.435 6 D HA 0.138 4.716 4.640 -0.103 0.000 0.230 6 D C 0.697 176.976 176.300 -0.035 0.000 1.215 6 D CA 0.167 54.154 54.000 -0.021 0.000 0.947 6 D CB 0.885 41.693 40.800 0.012 0.000 1.048 6 D HN 0.495 nan 8.370 nan 0.000 0.512 7 K N 2.262 122.630 120.400 -0.054 0.000 2.057 7 K HA -0.153 4.106 4.320 -0.103 0.000 0.206 7 K C 1.655 178.231 176.600 -0.040 0.000 1.050 7 K CA 0.824 57.065 56.287 -0.075 0.000 0.935 7 K CB 0.259 32.709 32.500 -0.083 0.000 0.715 7 K HN 0.456 nan 8.250 nan 0.000 0.439 8 E N 0.853 121.043 120.200 -0.017 0.000 2.051 8 E HA -0.206 4.082 4.350 -0.103 0.000 0.192 8 E C 1.948 178.563 176.600 0.025 0.000 0.991 8 E CA 1.197 57.598 56.400 0.002 0.000 0.799 8 E CB -0.033 29.669 29.700 0.004 0.000 0.748 8 E HN 0.318 nan 8.360 nan 0.000 0.449 9 A N 0.223 123.064 122.820 0.035 0.000 1.898 9 A HA -0.156 4.102 4.320 -0.103 0.000 0.216 9 A C 2.445 180.099 177.584 0.117 0.000 1.181 9 A CA 1.296 53.371 52.037 0.064 0.000 0.620 9 A CB -0.762 18.276 19.000 0.063 0.000 0.819 9 A HN 0.523 nan 8.150 nan 0.000 0.442 10 C N -1.091 118.280 119.300 0.118 0.000 2.440 10 C HA -0.010 4.388 4.460 -0.103 0.000 0.278 10 C C 2.808 177.907 174.990 0.181 0.000 1.295 10 C CA 0.854 60.010 59.018 0.229 0.000 1.738 10 C CB -1.323 26.413 27.740 -0.007 0.000 1.987 10 C HN 0.599 nan 8.230 nan 0.000 0.492 11 R N 1.126 121.660 120.500 0.057 0.000 2.105 11 R HA -0.129 4.149 4.340 -0.103 0.000 0.239 11 R C 2.383 178.771 176.300 0.147 0.000 1.135 11 R CA 1.648 57.792 56.100 0.075 0.000 0.967 11 R CB -0.440 29.873 30.300 0.022 0.000 0.861 11 R HN 0.559 nan 8.270 nan 0.000 0.442 12 A N 1.051 123.938 122.820 0.113 0.000 1.902 12 A HA -0.142 4.116 4.320 -0.103 0.000 0.217 12 A C 2.349 180.007 177.584 0.124 0.000 1.181 12 A CA 1.747 53.841 52.037 0.095 0.000 0.623 12 A CB -0.667 18.371 19.000 0.064 0.000 0.818 12 A HN 0.416 nan 8.150 nan 0.000 0.443 13 A N -1.454 121.471 122.820 0.175 0.000 1.877 13 A HA -0.101 4.157 4.320 -0.103 0.000 0.216 13 A C 2.148 179.899 177.584 0.279 0.000 1.186 13 A CA 1.678 53.822 52.037 0.178 0.000 0.620 13 A CB -0.880 18.202 19.000 0.137 0.000 0.822 13 A HN 0.740 nan 8.150 nan 0.000 0.443 14 Y N 1.682 122.102 120.300 0.200 0.000 2.128 14 Y HA -0.265 4.215 4.550 -0.117 0.000 0.284 14 Y C 2.138 178.080 175.900 0.070 0.000 1.154 14 Y CA 2.275 60.411 58.100 0.061 0.000 1.149 14 Y CB -0.334 38.017 38.460 -0.182 0.000 0.976 14 Y HN 0.340 nan 8.280 nan 0.000 0.505 15 N N 0.394 119.133 118.700 0.066 0.000 2.223 15 N HA -0.167 4.511 4.740 -0.103 0.000 0.185 15 N C 1.849 177.352 175.510 -0.012 0.000 1.016 15 N CA 1.339 54.363 53.050 -0.044 0.000 0.863 15 N CB -0.740 37.765 38.487 0.030 0.000 0.983 15 N HN 0.440 nan 8.380 nan 0.000 0.429 16 L N 0.820 122.070 121.223 0.044 0.000 2.012 16 L HA -0.080 4.198 4.340 -0.103 0.000 0.210 16 L C 1.913 178.818 176.870 0.057 0.000 1.073 16 L CA 1.419 56.282 54.840 0.038 0.000 0.748 16 L CB -0.598 41.479 42.059 0.030 0.000 0.891 16 L HN -0.087 nan 8.230 nan 0.000 0.431 17 V N -0.279 119.713 119.914 0.131 0.000 2.548 17 V HA -0.181 3.877 4.120 -0.103 0.000 0.249 17 V C 2.628 178.865 176.094 0.238 0.000 1.055 17 V CA 1.611 64.025 62.300 0.190 0.000 1.065 17 V CB -0.715 31.292 31.823 0.306 0.000 0.681 17 V HN 0.433 nan 8.190 nan 0.000 0.462 18 R N 0.183 120.736 120.500 0.088 0.000 2.285 18 R HA -0.072 4.206 4.340 -0.103 0.000 0.213 18 R C 0.717 177.046 176.300 0.049 0.000 1.068 18 R CA 0.560 56.623 56.100 -0.062 0.000 1.004 18 R CB -0.181 29.886 30.300 -0.388 0.000 0.873 18 R HN 0.434 nan 8.270 nan 0.000 0.467 19 D N 0.955 121.385 120.400 0.050 0.000 2.352 19 D HA -0.019 4.559 4.640 -0.103 0.000 0.245 19 D C 0.081 176.422 176.300 0.068 0.000 1.224 19 D CA -0.173 53.854 54.000 0.045 0.000 0.879 19 D CB 0.813 41.625 40.800 0.020 0.000 1.057 19 D HN -0.056 nan 8.370 nan 0.000 0.491 20 D N 2.528 122.975 120.400 0.078 0.000 2.265 20 D HA -0.090 4.488 4.640 -0.103 0.000 0.208 20 D C 1.825 178.141 176.300 0.026 0.000 0.977 20 D CA 0.964 55.001 54.000 0.061 0.000 0.871 20 D CB -0.033 40.800 40.800 0.056 0.000 0.925 20 D HN 0.596 nan 8.370 nan 0.000 0.485 21 G N 0.050 108.863 108.800 0.021 0.000 3.042 21 G HA2 -0.048 3.850 3.960 -0.103 0.000 0.212 21 G HA3 -0.048 3.850 3.960 -0.103 0.000 0.212 21 G C 1.429 176.329 174.900 0.001 0.000 1.166 21 G CA 0.490 45.595 45.100 0.008 0.000 0.767 21 G HN 0.348 nan 8.290 nan 0.000 0.546 22 S N -0.341 115.360 115.700 0.002 0.000 2.489 22 S HA 0.359 4.767 4.470 -0.103 0.000 0.228 22 S C 2.013 176.598 174.600 -0.025 0.000 0.995 22 S CA 1.136 59.331 58.200 -0.010 0.000 0.934 22 S CB -0.018 63.177 63.200 -0.007 0.000 0.771 22 S HN 1.507 nan 8.310 nan 0.000 0.522 23 A N -0.580 122.224 122.820 -0.026 0.000 3.396 23 A HA -0.141 4.117 4.320 -0.103 0.000 0.267 23 A C 0.400 177.945 177.584 -0.065 0.000 1.139 23 A CA 0.948 52.962 52.037 -0.038 0.000 1.115 23 A CB -2.468 16.513 19.000 -0.033 0.000 1.133 23 A HN 0.925 nan 8.150 nan 0.000 0.920 24 V N 1.503 121.368 119.914 -0.081 0.000 2.348 24 V HA 0.465 4.523 4.120 -0.103 0.000 0.270 24 V C 1.311 177.338 176.094 -0.113 0.000 1.037 24 V CA 0.287 62.502 62.300 -0.141 0.000 0.872 24 V CB 0.932 32.666 31.823 -0.149 0.000 1.002 24 V HN 0.728 nan 8.190 nan 0.000 0.464 25 I N 1.881 122.365 120.570 -0.143 0.000 4.057 25 I HA 0.353 4.461 4.170 -0.103 0.000 0.334 25 I C 0.303 176.410 176.117 -0.017 0.000 1.308 25 I CA 0.002 61.252 61.300 -0.083 0.000 1.125 25 I CB 0.406 38.370 38.000 -0.059 0.000 1.034 25 I HN 0.616 nan 8.210 nan 0.000 0.401 26 W N 1.915 123.150 121.300 -0.109 0.000 3.217 26 W HA 0.692 5.319 4.660 -0.055 0.000 0.323 26 W C -1.834 174.635 176.519 -0.084 0.000 1.216 26 W CA -1.301 55.952 57.345 -0.154 0.000 1.194 26 W CB 0.725 30.030 29.460 -0.258 0.000 1.397 26 W HN -0.197 nan 8.180 nan 0.000 0.537 27 V N -0.211 119.859 119.914 0.260 0.000 2.876 27 V HA 0.842 4.900 4.120 -0.103 0.000 0.312 27 V C -0.155 175.997 176.094 0.095 0.000 1.085 27 V CA -0.661 61.694 62.300 0.092 0.000 0.945 27 V CB 1.115 32.878 31.823 -0.100 0.000 1.017 27 V HN 0.761 nan 8.190 nan 0.000 0.428 28 T N 0.217 114.790 114.554 0.032 0.000 2.950 28 T HA 0.857 5.145 4.350 -0.103 0.000 0.288 28 T C -0.956 173.504 174.700 -0.401 0.000 1.035 28 T CA -0.494 61.603 62.100 -0.005 0.000 1.028 28 T CB 1.677 70.694 68.868 0.248 0.000 1.109 28 T HN 0.601 nan 8.240 nan 0.000 0.514 29 F N 0.076 120.207 119.950 0.302 0.000 2.556 29 F HA 0.709 5.240 4.527 0.007 0.000 0.314 29 F C 0.387 176.364 175.800 0.294 0.000 1.106 29 F CA -0.967 57.186 58.000 0.256 0.000 0.911 29 F CB 2.458 41.593 39.000 0.225 0.000 1.190 29 F HN 0.498 nan 8.300 nan 0.000 0.448 30 K N 1.087 121.692 120.400 0.342 0.000 2.480 30 K HA 0.502 4.760 4.320 -0.103 0.000 0.258 30 K C -1.775 174.937 176.600 0.187 0.000 0.990 30 K CA -1.168 55.283 56.287 0.274 0.000 0.857 30 K CB 2.311 34.944 32.500 0.223 0.000 1.384 30 K HN 0.419 nan 8.250 nan 0.000 0.446 31 Y N 0.881 121.302 120.300 0.202 0.000 2.359 31 Y HA 0.079 4.571 4.550 -0.097 0.000 0.334 31 Y C 0.092 176.060 175.900 0.113 0.000 1.058 31 Y CA -0.046 58.149 58.100 0.158 0.000 1.244 31 Y CB 0.636 39.175 38.460 0.130 0.000 1.187 31 Y HN 0.416 nan 8.280 nan 0.000 0.510 32 D N 3.031 123.562 120.400 0.219 0.000 2.477 32 D HA 0.383 4.961 4.640 -0.103 0.000 0.239 32 D C 0.721 177.110 176.300 0.149 0.000 1.102 32 D CA 0.835 54.927 54.000 0.153 0.000 0.901 32 D CB 0.151 41.016 40.800 0.109 0.000 1.026 32 D HN 0.803 nan 8.370 nan 0.000 0.515 33 G N 3.044 111.933 108.800 0.148 0.000 2.596 33 G HA2 -0.340 3.558 3.960 -0.103 0.000 0.304 33 G HA3 -0.340 3.558 3.960 -0.103 0.000 0.304 33 G C 0.936 175.948 174.900 0.187 0.000 1.189 33 G CA 0.660 45.835 45.100 0.126 0.000 0.986 33 G HN 0.946 nan 8.290 nan 0.000 0.548 34 S N -0.532 115.261 115.700 0.155 0.000 2.577 34 S HA 0.498 4.906 4.470 -0.103 0.000 0.219 34 S C 0.559 175.260 174.600 0.169 0.000 0.962 34 S CA 1.120 59.429 58.200 0.182 0.000 0.921 34 S CB 0.435 63.700 63.200 0.109 0.000 0.789 34 S HN 0.954 nan 8.310 nan 0.000 0.497 35 T N 2.748 117.384 114.554 0.137 0.000 2.797 35 T HA 0.530 4.818 4.350 -0.103 0.000 0.279 35 T C -0.207 174.503 174.700 0.018 0.000 0.991 35 T CA -0.525 61.612 62.100 0.062 0.000 0.979 35 T CB 1.219 70.113 68.868 0.045 0.000 0.943 35 T HN 0.243 nan 8.240 nan 0.000 0.444 36 I N 4.023 124.536 120.570 -0.094 0.000 2.416 36 I HA 0.389 4.497 4.170 -0.103 0.000 0.288 36 I C 0.363 176.473 176.117 -0.013 0.000 1.051 36 I CA -0.396 60.813 61.300 -0.152 0.000 1.375 36 I CB 0.581 38.392 38.000 -0.315 0.000 1.407 36 I HN 0.379 nan 8.210 nan 0.000 0.516 37 V N 4.669 124.634 119.914 0.086 0.000 3.102 37 V HA 0.692 4.750 4.120 -0.103 0.000 0.312 37 V C -2.784 173.450 176.094 0.234 0.000 1.135 37 V CA -2.654 59.728 62.300 0.137 0.000 1.022 37 V CB 1.617 33.498 31.823 0.098 0.000 1.056 37 V HN 0.399 nan 8.190 nan 0.000 0.436 38 P HA 0.346 nan 4.420 nan 0.000 0.269 38 P C 0.321 177.658 177.300 0.061 0.000 1.209 38 P CA 0.626 63.791 63.100 0.107 0.000 0.776 38 P CB 1.076 32.812 31.700 0.061 0.000 0.876 39 G N 1.827 110.634 108.800 0.011 0.000 2.601 39 G HA2 0.186 4.084 3.960 -0.103 0.000 0.214 39 G HA3 0.186 4.084 3.960 -0.103 0.000 0.214 39 G C -0.486 174.440 174.900 0.044 0.000 2.067 39 G CA 0.100 45.236 45.100 0.061 0.000 0.774 39 G HN 0.475 nan 8.290 nan 0.000 0.729 40 E N -0.289 119.965 120.200 0.089 0.000 2.281 40 E HA 0.639 4.927 4.350 -0.103 0.000 0.262 40 E C -0.814 175.749 176.600 -0.061 0.000 0.933 40 E CA -0.406 56.051 56.400 0.095 0.000 0.809 40 E CB 2.011 31.894 29.700 0.304 0.000 1.242 40 E HN 0.361 nan 8.360 nan 0.000 0.418 41 Q N -0.227 119.358 119.800 -0.358 0.000 2.397 41 Q HA 0.784 5.062 4.340 -0.103 0.000 0.275 41 Q C -0.862 174.360 176.000 -1.297 0.000 1.090 41 Q CA -1.124 54.235 55.803 -0.739 0.000 0.809 41 Q CB 2.634 31.133 28.738 -0.398 0.000 1.362 41 Q HN 0.619 nan 8.270 nan 0.000 0.431 42 G N -0.635 107.032 108.800 -1.889 0.000 2.704 42 G HA2 0.567 4.465 3.960 -0.103 0.000 0.293 42 G HA3 0.567 4.465 3.960 -0.103 0.000 0.293 42 G C -0.583 173.860 174.900 -0.762 0.000 1.421 42 G CA -0.217 44.088 45.100 -1.326 0.000 0.870 42 G HN 0.566 nan 8.290 nan 0.000 0.492 43 A N -0.268 122.405 122.820 -0.244 0.000 2.197 43 A HA 0.472 4.730 4.320 -0.103 0.000 0.210 43 A C 0.674 178.308 177.584 0.083 0.000 1.180 43 A CA 0.513 52.506 52.037 -0.073 0.000 0.846 43 A CB 0.171 19.148 19.000 -0.037 0.000 0.884 43 A HN 0.514 nan 8.150 nan 0.000 0.487 44 E N -1.239 119.097 120.200 0.228 0.000 2.165 44 E HA 0.266 4.554 4.350 -0.103 0.000 0.266 44 E C -0.547 176.267 176.600 0.357 0.000 0.889 44 E CA -0.634 55.883 56.400 0.195 0.000 0.756 44 E CB 1.234 30.928 29.700 -0.010 0.000 1.131 44 E HN 0.401 nan 8.360 nan 0.000 0.411 45 Y N 3.027 123.424 120.300 0.162 0.000 2.274 45 Y HA -0.288 4.201 4.550 -0.101 0.000 0.290 45 Y C 2.462 178.366 175.900 0.007 0.000 1.145 45 Y CA 1.877 60.050 58.100 0.123 0.000 1.203 45 Y CB 0.360 38.864 38.460 0.073 0.000 0.984 45 Y HN 0.520 nan 8.280 nan 0.000 0.533 46 Q N -0.237 119.528 119.800 -0.059 0.000 2.181 46 Q HA -0.223 4.055 4.340 -0.103 0.000 0.205 46 Q C 1.543 177.410 176.000 -0.221 0.000 0.980 46 Q CA 2.203 57.895 55.803 -0.187 0.000 0.862 46 Q CB -0.443 28.187 28.738 -0.179 0.000 0.905 46 Q HN 0.732 nan 8.270 nan 0.000 0.429 47 H N -1.776 117.286 119.070 -0.013 0.000 2.495 47 H HA -0.041 4.452 4.556 -0.105 0.000 0.287 47 H C 1.299 176.469 175.328 -0.263 0.000 1.033 47 H CA 0.609 56.677 56.048 0.033 0.000 1.307 47 H CB -0.015 29.942 29.762 0.324 0.000 1.401 47 H HN 0.302 nan 8.280 nan 0.000 0.555 48 F N 1.571 121.002 119.950 -0.864 0.000 2.084 48 F HA -0.154 4.305 4.527 -0.113 0.000 0.296 48 F C 1.952 177.183 175.800 -0.948 0.000 1.111 48 F CA 1.187 58.199 58.000 -1.648 0.000 1.224 48 F CB -0.608 37.083 39.000 -2.181 0.000 0.991 48 F HN 0.008 nan 8.300 nan 0.000 0.471 49 I N 0.473 120.341 120.570 -1.169 0.000 2.248 49 I HA -0.365 3.743 4.170 -0.103 0.000 0.248 49 I C 2.345 177.995 176.117 -0.779 0.000 1.107 49 I CA 1.675 62.360 61.300 -1.024 0.000 1.373 49 I CB -0.747 36.894 38.000 -0.599 0.000 1.055 49 I HN 0.294 nan 8.210 nan 0.000 0.418 50 Q N 0.121 119.612 119.800 -0.514 0.000 2.291 50 Q HA -0.206 4.072 4.340 -0.103 0.000 0.206 50 Q C 2.131 177.922 176.000 -0.350 0.000 0.976 50 Q CA 0.932 56.535 55.803 -0.333 0.000 0.875 50 Q CB -0.045 28.605 28.738 -0.147 0.000 0.927 50 Q HN 0.514 nan 8.270 nan 0.000 0.450 51 Q N -0.575 118.950 119.800 -0.459 0.000 2.297 51 Q HA -0.054 4.224 4.340 -0.103 0.000 0.204 51 Q C 0.477 176.223 176.000 -0.424 0.000 0.962 51 Q CA 0.537 56.129 55.803 -0.351 0.000 0.879 51 Q CB 0.165 28.717 28.738 -0.311 0.000 0.947 51 Q HN 0.326 nan 8.270 nan 0.000 0.462 52 C N 3.083 121.932 119.300 -0.752 0.000 2.298 52 C HA 0.221 4.619 4.460 -0.103 0.000 0.451 52 C C 1.185 175.772 174.990 -0.672 0.000 1.028 52 C CA -0.885 57.459 59.018 -1.123 0.000 1.324 52 C CB -1.538 24.957 27.740 -2.076 0.000 1.534 52 C HN 0.306 nan 8.230 nan 0.000 0.528 53 T N -2.287 112.185 114.554 -0.138 0.000 2.816 53 T HA 0.187 4.475 4.350 -0.103 0.000 0.282 53 T C 0.796 175.695 174.700 0.332 0.000 0.993 53 T CA -0.272 61.854 62.100 0.044 0.000 0.994 53 T CB 0.931 69.812 68.868 0.022 0.000 1.025 53 T HN 0.384 nan 8.240 nan 0.000 0.529 54 D N 0.104 120.639 120.400 0.225 0.000 2.310 54 D HA -0.031 4.547 4.640 -0.103 0.000 0.212 54 D C 1.110 177.468 176.300 0.095 0.000 0.965 54 D CA 0.802 54.920 54.000 0.197 0.000 0.879 54 D CB -0.029 40.829 40.800 0.096 0.000 0.921 54 D HN 0.603 nan 8.370 nan 0.000 0.510 55 D N -0.190 120.266 120.400 0.092 0.000 2.360 55 D HA 0.034 4.612 4.640 -0.103 0.000 0.210 55 D C 0.529 176.861 176.300 0.052 0.000 1.047 55 D CA 0.072 54.099 54.000 0.046 0.000 0.854 55 D CB 1.402 42.222 40.800 0.034 0.000 0.936 55 D HN 0.033 nan 8.370 nan 0.000 0.514 56 V N 0.845 120.830 119.914 0.117 0.000 2.960 56 V HA 0.492 4.550 4.120 -0.103 0.000 0.315 56 V C -1.163 174.994 176.094 0.105 0.000 1.087 56 V CA -0.972 61.400 62.300 0.121 0.000 0.982 56 V CB 2.712 34.625 31.823 0.151 0.000 1.039 56 V HN 0.042 nan 8.190 nan 0.000 0.437 57 R N 4.360 124.900 120.500 0.067 0.000 2.670 57 R HA 0.884 5.162 4.340 -0.103 0.000 0.289 57 R C -1.670 174.671 176.300 0.069 0.000 0.965 57 R CA -0.662 55.438 56.100 -0.001 0.000 0.899 57 R CB 1.753 31.996 30.300 -0.095 0.000 1.173 57 R HN 0.608 nan 8.270 nan 0.000 0.456 58 L N -1.644 119.580 121.223 0.001 0.000 2.720 58 L HA 0.694 4.972 4.340 -0.103 0.000 0.261 58 L C -1.559 175.180 176.870 -0.219 0.000 1.046 58 L CA -1.107 53.728 54.840 -0.009 0.000 0.886 58 L CB 1.081 43.262 42.059 0.203 0.000 1.493 58 L HN 0.557 nan 8.230 nan 0.000 0.407 59 F N 0.164 120.327 119.950 0.356 0.000 2.522 59 F HA 0.960 5.416 4.527 -0.117 0.000 0.324 59 F C 0.378 176.453 175.800 0.458 0.000 1.077 59 F CA -0.438 57.790 58.000 0.381 0.000 0.944 59 F CB 2.182 41.373 39.000 0.318 0.000 1.175 59 F HN 0.853 nan 8.300 nan 0.000 0.468 60 A N 2.192 125.355 122.820 0.572 0.000 2.449 60 A HA 0.764 5.022 4.320 -0.103 0.000 0.302 60 A C -2.172 175.678 177.584 0.442 0.000 1.048 60 A CA -0.537 51.721 52.037 0.368 0.000 0.708 60 A CB 1.219 20.200 19.000 -0.032 0.000 1.274 60 A HN 0.649 nan 8.150 nan 0.000 0.410 61 F N 2.709 122.833 119.950 0.290 0.000 2.477 61 F HA 0.675 5.127 4.527 -0.125 0.000 0.335 61 F C -1.049 174.874 175.800 0.204 0.000 1.130 61 F CA -0.701 57.493 58.000 0.323 0.000 0.948 61 F CB 1.823 41.125 39.000 0.503 0.000 1.154 61 F HN 0.378 nan 8.300 nan 0.000 0.439 62 V N 6.503 126.209 119.914 -0.346 0.000 2.638 62 V HA 0.486 4.544 4.120 -0.103 0.000 0.306 62 V C -0.530 175.249 176.094 -0.524 0.000 1.052 62 V CA -1.019 61.044 62.300 -0.395 0.000 0.885 62 V CB 1.854 33.419 31.823 -0.429 0.000 0.999 62 V HN 0.733 nan 8.190 nan 0.000 0.424 63 R N 3.448 123.643 120.500 -0.508 0.000 2.221 63 R HA 0.540 4.818 4.340 -0.103 0.000 0.327 63 R C -1.697 174.208 176.300 -0.658 0.000 1.033 63 R CA -0.229 55.511 56.100 -0.601 0.000 0.887 63 R CB 0.526 30.585 30.300 -0.401 0.000 1.057 63 R HN 0.567 nan 8.270 nan 0.000 0.455 64 F N 1.388 121.131 119.950 -0.345 0.000 2.450 64 F HA 0.304 4.776 4.527 -0.091 0.000 0.332 64 F C 0.523 176.171 175.800 -0.254 0.000 1.093 64 F CA -0.595 57.253 58.000 -0.254 0.000 1.003 64 F CB 2.304 41.173 39.000 -0.218 0.000 1.151 64 F HN 0.312 nan 8.300 nan 0.000 0.474 65 T N 1.355 115.908 114.554 -0.002 0.000 2.744 65 T HA 0.482 4.770 4.350 -0.103 0.000 0.291 65 T C -0.028 174.664 174.700 -0.014 0.000 0.957 65 T CA -0.646 61.431 62.100 -0.039 0.000 1.002 65 T CB 0.796 69.637 68.868 -0.044 0.000 0.919 65 T HN 0.712 nan 8.240 nan 0.000 0.468 66 T N 0.199 114.736 114.554 -0.029 0.000 2.916 66 T HA 0.831 5.119 4.350 -0.103 0.000 0.292 66 T C 0.467 175.149 174.700 -0.029 0.000 1.055 66 T CA -0.019 62.061 62.100 -0.034 0.000 1.009 66 T CB 1.647 70.490 68.868 -0.041 0.000 1.118 66 T HN 1.120 nan 8.240 nan 0.000 0.497 67 G N 1.118 109.900 108.800 -0.030 0.000 2.698 67 G HA2 0.183 4.082 3.960 -0.103 0.000 0.233 67 G HA3 0.183 4.082 3.960 -0.103 0.000 0.233 67 G C -0.950 173.939 174.900 -0.019 0.000 1.352 67 G CA 0.227 45.313 45.100 -0.023 0.000 0.879 67 G HN 1.235 nan 8.290 nan 0.000 0.567 68 D N -1.661 118.731 120.400 -0.015 0.000 2.769 68 D HA 0.733 5.311 4.640 -0.103 0.000 0.219 68 D C 0.635 176.929 176.300 -0.009 0.000 1.245 68 D CA 1.878 55.870 54.000 -0.012 0.000 0.801 68 D CB 1.297 42.090 40.800 -0.012 0.000 1.598 68 D HN 2.251 nan 8.370 nan 0.000 0.485 69 A N 2.647 125.462 122.820 -0.007 0.000 5.382 69 A HA -0.374 3.884 4.320 -0.103 0.000 0.307 69 A C 1.774 179.356 177.584 -0.004 0.000 1.937 69 A CA 2.014 54.048 52.037 -0.005 0.000 0.715 69 A CB -1.706 17.292 19.000 -0.005 0.000 1.293 69 A HN 0.865 nan 8.150 nan 0.000 0.374 70 M N 0.357 119.955 119.600 -0.003 0.000 2.195 70 M HA -0.155 4.263 4.480 -0.103 0.000 0.260 70 M C 1.856 178.154 176.300 -0.002 0.000 1.066 70 M CA 3.072 58.370 55.300 -0.002 0.000 1.089 70 M CB -0.287 32.312 32.600 -0.002 0.000 1.377 70 M HN 1.251 nan 8.290 nan 0.000 0.411 71 S N -1.072 114.626 115.700 -0.005 0.000 2.593 71 S HA 0.102 4.510 4.470 -0.103 0.000 0.217 71 S C 0.606 175.202 174.600 -0.008 0.000 0.966 71 S CA -0.437 57.760 58.200 -0.006 0.000 0.914 71 S CB -0.364 62.831 63.200 -0.009 0.000 0.776 71 S HN 0.372 nan 8.310 nan 0.000 0.523 72 K N 2.644 123.040 120.400 -0.008 0.000 2.416 72 K HA 0.221 4.479 4.320 -0.103 0.000 0.283 72 K C 0.151 176.746 176.600 -0.009 0.000 1.037 72 K CA -0.001 56.279 56.287 -0.011 0.000 0.995 72 K CB 0.259 32.752 32.500 -0.010 0.000 0.938 72 K HN 0.657 nan 8.250 nan 0.000 0.475 73 R N 0.807 121.297 120.500 -0.017 0.000 2.728 73 R HA 0.327 4.606 4.340 -0.103 0.000 0.274 73 R C -1.379 174.891 176.300 -0.050 0.000 1.032 73 R CA -0.991 55.099 56.100 -0.017 0.000 0.866 73 R CB 0.724 31.024 30.300 0.000 0.000 1.263 73 R HN 0.360 nan 8.270 nan 0.000 0.475 74 S N 0.484 116.136 115.700 -0.080 0.000 2.562 74 S HA 0.367 4.775 4.470 -0.103 0.000 0.275 74 S C -0.729 173.731 174.600 -0.233 0.000 1.281 74 S CA -0.671 57.397 58.200 -0.220 0.000 1.045 74 S CB 0.762 63.758 63.200 -0.340 0.000 0.962 74 S HN 0.336 nan 8.310 nan 0.000 0.503 75 K N 1.712 121.944 120.400 -0.279 0.000 2.371 75 K HA 0.504 4.762 4.320 -0.103 0.000 0.251 75 K C -1.465 174.998 176.600 -0.228 0.000 0.934 75 K CA -0.429 55.787 56.287 -0.119 0.000 0.798 75 K CB 1.535 34.055 32.500 0.033 0.000 1.204 75 K HN 0.416 nan 8.250 nan 0.000 0.427 76 F N 1.071 121.121 119.950 0.166 0.000 2.469 76 F HA 0.565 5.025 4.527 -0.111 0.000 0.332 76 F C 0.244 176.217 175.800 0.289 0.000 1.103 76 F CA -0.766 57.292 58.000 0.096 0.000 0.979 76 F CB 1.919 40.972 39.000 0.089 0.000 1.137 76 F HN 0.471 nan 8.300 nan 0.000 0.463 77 A N 3.032 126.104 122.820 0.420 0.000 2.365 77 A HA 0.788 5.046 4.320 -0.103 0.000 0.318 77 A C -1.797 176.061 177.584 0.457 0.000 1.091 77 A CA -0.709 51.641 52.037 0.521 0.000 0.763 77 A CB 1.468 20.847 19.000 0.632 0.000 1.248 77 A HN 0.711 nan 8.150 nan 0.000 0.442 78 L N 2.769 124.219 121.223 0.378 0.000 2.272 78 L HA 0.698 4.976 4.340 -0.103 0.000 0.289 78 L C -1.045 176.030 176.870 0.343 0.000 1.032 78 L CA -0.135 54.872 54.840 0.278 0.000 0.810 78 L CB 0.540 42.520 42.059 -0.133 0.000 1.205 78 L HN 0.548 nan 8.230 nan 0.000 0.422 79 I N 4.410 125.207 120.570 0.378 0.000 2.389 79 I HA 0.314 4.422 4.170 -0.103 0.000 0.288 79 I C -0.288 176.076 176.117 0.411 0.000 0.999 79 I CA -0.385 61.164 61.300 0.414 0.000 1.129 79 I CB 1.882 40.110 38.000 0.380 0.000 1.288 79 I HN 0.521 nan 8.210 nan 0.000 0.444 80 T N 5.871 120.646 114.554 0.369 0.000 2.753 80 T HA 0.152 4.440 4.350 -0.103 0.000 0.297 80 T C -0.671 174.177 174.700 0.246 0.000 0.981 80 T CA -0.278 61.990 62.100 0.280 0.000 0.956 80 T CB 0.417 69.444 68.868 0.265 0.000 0.936 80 T HN 0.454 nan 8.240 nan 0.000 0.463 81 W N 6.641 127.966 121.300 0.041 0.000 2.361 81 W HA 0.577 5.174 4.660 -0.104 0.000 0.309 81 W C -1.762 174.724 176.519 -0.055 0.000 1.122 81 W CA -1.113 56.239 57.345 0.012 0.000 1.208 81 W CB 0.406 29.872 29.460 0.009 0.000 1.246 81 W HN 0.509 nan 8.180 nan 0.000 0.490 82 I N 7.076 127.100 120.570 -0.910 0.000 2.521 82 I HA 0.213 4.321 4.170 -0.103 0.000 0.277 82 I C 0.950 176.447 176.117 -1.033 0.000 1.054 82 I CA -0.744 60.108 61.300 -0.747 0.000 1.117 82 I CB 0.925 38.704 38.000 -0.369 0.000 1.217 82 I HN 0.492 nan 8.210 nan 0.000 0.469 83 G N 3.428 111.625 108.800 -1.004 0.000 2.474 83 G HA2 0.013 3.911 3.960 -0.103 0.000 0.233 83 G HA3 0.013 3.911 3.960 -0.103 0.000 0.233 83 G C 0.575 175.262 174.900 -0.355 0.000 1.278 83 G CA -0.148 44.586 45.100 -0.609 0.000 0.861 83 G HN 0.770 nan 8.290 nan 0.000 0.567 84 E N 0.904 120.962 120.200 -0.236 0.000 2.333 84 E HA -0.122 4.167 4.350 -0.103 0.000 0.198 84 E C 1.545 178.084 176.600 -0.102 0.000 1.007 84 E CA 0.628 56.936 56.400 -0.153 0.000 0.845 84 E CB 0.152 29.798 29.700 -0.089 0.000 0.766 84 E HN 0.430 nan 8.360 nan 0.000 0.507 85 N N 0.157 118.809 118.700 -0.079 0.000 2.412 85 N HA -0.013 4.665 4.740 -0.103 0.000 0.184 85 N C -0.096 175.373 175.510 -0.068 0.000 1.101 85 N CA 0.191 53.207 53.050 -0.056 0.000 0.881 85 N CB 0.428 38.897 38.487 -0.029 0.000 0.969 85 N HN -0.069 nan 8.380 nan 0.000 0.459 86 V N 2.094 121.949 119.914 -0.099 0.000 2.637 86 V HA 0.025 4.083 4.120 -0.103 0.000 0.296 86 V C 1.004 177.044 176.094 -0.089 0.000 1.046 86 V CA -0.681 61.558 62.300 -0.101 0.000 1.066 86 V CB 0.919 32.658 31.823 -0.140 0.000 0.968 86 V HN 0.263 nan 8.190 nan 0.000 0.483 87 S N 3.973 119.628 115.700 -0.075 0.000 2.576 87 S HA 0.167 4.575 4.470 -0.103 0.000 0.272 87 S C 1.518 176.080 174.600 -0.064 0.000 1.352 87 S CA 0.000 58.163 58.200 -0.062 0.000 1.021 87 S CB 1.091 64.260 63.200 -0.052 0.000 0.887 87 S HN 1.051 nan 8.310 nan 0.000 0.542 88 G N 0.803 109.573 108.800 -0.051 0.000 2.442 88 G HA2 -0.169 3.730 3.960 -0.103 0.000 0.219 88 G HA3 -0.169 3.730 3.960 -0.103 0.000 0.219 88 G C 1.184 176.059 174.900 -0.040 0.000 1.141 88 G CA 0.909 45.982 45.100 -0.045 0.000 0.763 88 G HN 0.705 nan 8.290 nan 0.000 0.554 89 L N 0.041 121.241 121.223 -0.038 0.000 2.017 89 L HA -0.028 4.250 4.340 -0.103 0.000 0.208 89 L C 2.750 179.594 176.870 -0.043 0.000 1.073 89 L CA 1.826 56.645 54.840 -0.034 0.000 0.745 89 L CB -0.367 41.673 42.059 -0.031 0.000 0.894 89 L HN 0.123 nan 8.230 nan 0.000 0.432 90 Q N -0.550 119.212 119.800 -0.063 0.000 2.172 90 Q HA -0.178 4.100 4.340 -0.103 0.000 0.200 90 Q C 2.360 178.312 176.000 -0.080 0.000 0.964 90 Q CA 1.225 56.974 55.803 -0.089 0.000 0.855 90 Q CB -0.296 28.371 28.738 -0.118 0.000 0.918 90 Q HN 0.558 nan 8.270 nan 0.000 0.444 91 R N 0.418 120.874 120.500 -0.074 0.000 2.081 91 R HA -0.106 4.172 4.340 -0.103 0.000 0.235 91 R C 2.067 178.350 176.300 -0.027 0.000 1.131 91 R CA 1.354 57.413 56.100 -0.069 0.000 0.960 91 R CB -0.114 30.137 30.300 -0.081 0.000 0.856 91 R HN 0.185 nan 8.270 nan 0.000 0.436 92 A N 1.054 123.864 122.820 -0.017 0.000 1.898 92 A HA -0.138 4.120 4.320 -0.103 0.000 0.216 92 A C 1.987 179.590 177.584 0.031 0.000 1.181 92 A CA 1.458 53.499 52.037 0.007 0.000 0.620 92 A CB -0.291 18.710 19.000 0.002 0.000 0.819 92 A HN 0.332 nan 8.150 nan 0.000 0.442 93 K N -0.804 119.609 120.400 0.022 0.000 2.097 93 K HA -0.090 4.168 4.320 -0.103 0.000 0.206 93 K C 2.071 178.750 176.600 0.132 0.000 1.049 93 K CA 1.719 58.038 56.287 0.054 0.000 0.933 93 K CB -0.322 32.186 32.500 0.014 0.000 0.717 93 K HN 0.494 nan 8.250 nan 0.000 0.442 94 T N 0.082 114.709 114.554 0.122 0.000 2.746 94 T HA -0.112 4.176 4.350 -0.103 0.000 0.267 94 T C 1.934 176.806 174.700 0.287 0.000 1.039 94 T CA 1.507 63.761 62.100 0.257 0.000 1.142 94 T CB -0.447 68.473 68.868 0.087 0.000 0.866 94 T HN 0.456 nan 8.240 nan 0.000 0.444 95 G N 0.856 109.750 108.800 0.158 0.000 2.422 95 G HA2 -0.160 3.738 3.960 -0.103 0.000 0.218 95 G HA3 -0.160 3.738 3.960 -0.103 0.000 0.218 95 G C 1.681 176.661 174.900 0.132 0.000 1.140 95 G CA 1.204 46.393 45.100 0.148 0.000 0.775 95 G HN 0.434 nan 8.290 nan 0.000 0.545 96 T N 1.127 115.748 114.554 0.112 0.000 2.746 96 T HA -0.082 4.206 4.350 -0.103 0.000 0.267 96 T C 1.888 176.643 174.700 0.092 0.000 1.039 96 T CA 1.442 63.593 62.100 0.085 0.000 1.142 96 T CB -0.239 68.671 68.868 0.070 0.000 0.866 96 T HN 0.159 nan 8.240 nan 0.000 0.444 97 D N 1.215 121.707 120.400 0.154 0.000 2.310 97 D HA -0.054 4.524 4.640 -0.103 0.000 0.212 97 D C 2.125 178.410 176.300 -0.025 0.000 0.965 97 D CA 0.597 54.667 54.000 0.118 0.000 0.879 97 D CB -0.209 40.768 40.800 0.295 0.000 0.921 97 D HN 0.616 nan 8.370 nan 0.000 0.510 98 K N 0.169 120.609 120.400 0.066 0.000 2.280 98 K HA -0.061 4.197 4.320 -0.103 0.000 0.202 98 K C 1.561 178.085 176.600 -0.128 0.000 1.047 98 K CA 0.981 57.215 56.287 -0.089 0.000 0.942 98 K CB -0.403 32.186 32.500 0.149 0.000 0.739 98 K HN -0.123 nan 8.250 nan 0.000 0.457 99 T N 2.051 116.571 114.554 -0.056 0.000 2.720 99 T HA -0.138 4.151 4.350 -0.103 0.000 0.268 99 T C 1.689 176.319 174.700 -0.117 0.000 1.037 99 T CA 1.364 63.429 62.100 -0.058 0.000 1.144 99 T CB -0.206 68.649 68.868 -0.021 0.000 0.864 99 T HN 0.172 nan 8.240 nan 0.000 0.444 100 L N 1.266 122.401 121.223 -0.147 0.000 2.046 100 L HA -0.011 4.267 4.340 -0.103 0.000 0.208 100 L C 2.444 179.135 176.870 -0.299 0.000 1.077 100 L CA 1.360 56.087 54.840 -0.188 0.000 0.747 100 L CB -0.721 41.243 42.059 -0.160 0.000 0.896 100 L HN 0.074 nan 8.230 nan 0.000 0.432 101 V N -0.271 119.380 119.914 -0.439 0.000 2.332 101 V HA -0.338 3.720 4.120 -0.103 0.000 0.248 101 V C 2.411 178.228 176.094 -0.461 0.000 1.055 101 V CA 2.056 63.995 62.300 -0.601 0.000 1.038 101 V CB -0.746 30.532 31.823 -0.909 0.000 0.651 101 V HN 0.455 nan 8.190 nan 0.000 0.450 102 K N -0.380 119.839 120.400 -0.301 0.000 2.555 102 K HA -0.082 4.176 4.320 -0.103 0.000 0.193 102 K C 1.879 178.359 176.600 -0.199 0.000 1.032 102 K CA 0.504 56.679 56.287 -0.187 0.000 1.004 102 K CB -0.088 32.401 32.500 -0.018 0.000 0.804 102 K HN 0.591 nan 8.250 nan 0.000 0.496 103 E N 0.155 120.220 120.200 -0.225 0.000 2.204 103 E HA -0.136 4.152 4.350 -0.103 0.000 0.194 103 E C 1.594 178.024 176.600 -0.283 0.000 0.989 103 E CA 0.887 57.163 56.400 -0.206 0.000 0.824 103 E CB 0.247 29.843 29.700 -0.173 0.000 0.756 103 E HN 0.080 nan 8.360 nan 0.000 0.477 104 V N 0.290 119.962 119.914 -0.403 0.000 2.521 104 V HA -0.050 4.008 4.120 -0.103 0.000 0.239 104 V C 1.080 176.595 176.094 -0.964 0.000 1.053 104 V CA 0.510 62.473 62.300 -0.562 0.000 1.073 104 V CB 0.618 32.124 31.823 -0.527 0.000 0.746 104 V HN -0.056 nan 8.190 nan 0.000 0.476 105 V N 2.151 121.557 119.914 -0.847 0.000 2.071 105 V HA 0.101 4.160 4.120 -0.103 0.000 0.254 105 V C 1.252 177.164 176.094 -0.303 0.000 1.456 105 V CA 0.375 62.154 62.300 -0.868 0.000 1.383 105 V CB -0.332 31.206 31.823 -0.475 0.000 1.433 105 V HN 0.539 nan 8.190 nan 0.000 0.499 106 Q N 0.947 120.519 119.800 -0.381 0.000 2.163 106 Q HA 0.088 4.366 4.340 -0.103 0.000 0.198 106 Q C 0.375 176.361 176.000 -0.022 0.000 0.954 106 Q CA 0.661 56.403 55.803 -0.101 0.000 0.851 106 Q CB 0.317 28.971 28.738 -0.140 0.000 0.928 106 Q HN 0.630 nan 8.270 nan 0.000 0.459 107 N N 0.490 119.256 118.700 0.109 0.000 2.417 107 N HA 0.384 5.062 4.740 -0.103 0.000 0.274 107 N C -1.236 174.431 175.510 0.262 0.000 0.987 107 N CA -0.129 52.930 53.050 0.016 0.000 0.912 107 N CB 1.396 39.917 38.487 0.056 0.000 1.177 107 N HN -0.010 nan 8.380 nan 0.000 0.490 108 F N -1.716 118.395 119.950 0.268 0.000 2.678 108 F HA 0.601 5.066 4.527 -0.104 0.000 0.308 108 F C 0.606 176.564 175.800 0.262 0.000 1.118 108 F CA -1.241 56.983 58.000 0.373 0.000 0.959 108 F CB 0.500 39.752 39.000 0.420 0.000 1.305 108 F HN 0.310 nan 8.300 nan 0.000 0.443 109 A N 0.855 123.949 122.820 0.456 0.000 1.930 109 A HA 0.192 4.450 4.320 -0.103 0.000 0.217 109 A C 0.602 178.367 177.584 0.302 0.000 1.175 109 A CA 1.561 53.772 52.037 0.289 0.000 0.627 109 A CB -0.236 18.910 19.000 0.244 0.000 0.815 109 A HN 0.723 nan 8.150 nan 0.000 0.443 110 K N -0.505 120.165 120.400 0.451 0.000 2.562 110 K HA 0.340 4.598 4.320 -0.103 0.000 0.267 110 K C -1.722 174.967 176.600 0.149 0.000 0.938 110 K CA -0.455 55.960 56.287 0.212 0.000 0.840 110 K CB 1.329 33.782 32.500 -0.080 0.000 1.390 110 K HN 0.454 nan 8.250 nan 0.000 0.428 111 E N 2.361 122.493 120.200 -0.113 0.000 2.244 111 E HA 0.578 4.866 4.350 -0.103 0.000 0.266 111 E C -1.230 175.186 176.600 -0.307 0.000 0.914 111 E CA -0.802 55.486 56.400 -0.187 0.000 0.794 111 E CB 1.494 30.957 29.700 -0.395 0.000 1.210 111 E HN 0.211 nan 8.360 nan 0.000 0.414 112 F N 0.468 120.479 119.950 0.101 0.000 2.576 112 F HA 0.492 4.956 4.527 -0.104 0.000 0.313 112 F C -0.795 175.095 175.800 0.150 0.000 1.078 112 F CA -1.105 56.984 58.000 0.150 0.000 0.921 112 F CB 2.403 41.531 39.000 0.212 0.000 1.232 112 F HN 0.243 nan 8.300 nan 0.000 0.459 113 V N 4.243 124.345 119.914 0.315 0.000 2.409 113 V HA 0.503 4.561 4.120 -0.103 0.000 0.290 113 V C -0.478 175.732 176.094 0.193 0.000 1.017 113 V CA -0.547 61.877 62.300 0.208 0.000 0.841 113 V CB 1.427 33.324 31.823 0.123 0.000 1.003 113 V HN 0.549 nan 8.190 nan 0.000 0.426 114 I N 3.956 124.634 120.570 0.181 0.000 2.498 114 I HA 0.427 4.535 4.170 -0.103 0.000 0.290 114 I C 0.670 176.733 176.117 -0.090 0.000 1.032 114 I CA -0.240 61.163 61.300 0.173 0.000 1.073 114 I CB 2.524 40.737 38.000 0.356 0.000 1.251 114 I HN 0.651 nan 8.210 nan 0.000 0.426 115 S N 1.128 116.721 115.700 -0.179 0.000 2.632 115 S HA 0.148 4.556 4.470 -0.103 0.000 0.237 115 S C 0.019 174.508 174.600 -0.185 0.000 1.037 115 S CA -0.331 57.565 58.200 -0.507 0.000 1.009 115 S CB 0.197 63.180 63.200 -0.361 0.000 0.974 115 S HN 0.628 nan 8.310 nan 0.000 0.544 116 D N 2.084 122.527 120.400 0.071 0.000 2.373 116 D HA 0.329 4.907 4.640 -0.103 0.000 0.227 116 D C 0.989 177.427 176.300 0.231 0.000 1.091 116 D CA -0.610 53.456 54.000 0.110 0.000 0.840 116 D CB 1.414 42.212 40.800 -0.003 0.000 1.060 116 D HN 0.141 nan 8.370 nan 0.000 0.502 117 R N 3.142 123.794 120.500 0.254 0.000 2.154 117 R HA -0.263 4.015 4.340 -0.103 0.000 0.248 117 R C 2.058 178.320 176.300 -0.064 0.000 1.155 117 R CA 2.298 58.417 56.100 0.031 0.000 0.979 117 R CB 0.017 30.298 30.300 -0.032 0.000 0.869 117 R HN 0.401 nan 8.270 nan 0.000 0.452 118 K N 1.060 121.420 120.400 -0.067 0.000 2.147 118 K HA -0.156 4.102 4.320 -0.103 0.000 0.205 118 K C 1.648 178.119 176.600 -0.214 0.000 1.049 118 K CA 1.852 58.068 56.287 -0.119 0.000 0.936 118 K CB -0.555 31.873 32.500 -0.120 0.000 0.722 118 K HN 0.605 nan 8.250 nan 0.000 0.446 119 E N -0.153 119.872 120.200 -0.293 0.000 2.502 119 E HA 0.136 4.424 4.350 -0.103 0.000 0.194 119 E C 1.567 178.127 176.600 -0.066 0.000 1.062 119 E CA 0.129 56.208 56.400 -0.536 0.000 0.867 119 E CB -0.047 29.319 29.700 -0.557 0.000 0.888 119 E HN 0.503 nan 8.360 nan 0.000 0.510 120 L N 0.977 122.195 121.223 -0.009 0.000 2.492 120 L HA 0.010 4.288 4.340 -0.103 0.000 0.223 120 L C 0.786 177.779 176.870 0.205 0.000 1.132 120 L CA 0.241 55.128 54.840 0.078 0.000 0.850 120 L CB -0.015 41.948 42.059 -0.161 0.000 0.966 120 L HN -0.001 nan 8.230 nan 0.000 0.454 121 E N 0.884 121.165 120.200 0.136 0.000 2.413 121 E HA -0.140 4.148 4.350 -0.103 0.000 0.263 121 E C 0.816 177.526 176.600 0.182 0.000 1.015 121 E CA 0.253 56.764 56.400 0.185 0.000 0.916 121 E CB 0.989 30.748 29.700 0.099 0.000 0.947 121 E HN 0.208 nan 8.360 nan 0.000 0.440 122 E N 2.633 122.908 120.200 0.126 0.000 2.097 122 E HA -0.252 4.036 4.350 -0.103 0.000 0.196 122 E C 0.643 177.143 176.600 -0.166 0.000 1.000 122 E CA 1.556 57.846 56.400 -0.184 0.000 0.804 122 E CB 0.236 29.785 29.700 -0.251 0.000 0.740 122 E HN 0.378 nan 8.360 nan 0.000 0.454 123 D N -0.243 120.128 120.400 -0.048 0.000 2.144 123 D HA -0.161 4.417 4.640 -0.103 0.000 0.199 123 D C 1.629 177.897 176.300 -0.053 0.000 0.984 123 D CA 0.796 54.764 54.000 -0.054 0.000 0.834 123 D CB -0.362 40.438 40.800 -0.000 0.000 0.955 123 D HN 0.252 nan 8.370 nan 0.000 0.465 124 F N 1.600 121.487 119.950 -0.106 0.000 2.084 124 F HA -0.153 4.310 4.527 -0.106 0.000 0.296 124 F C 2.141 177.847 175.800 -0.156 0.000 1.111 124 F CA 1.008 58.953 58.000 -0.091 0.000 1.224 124 F CB -0.111 38.858 39.000 -0.051 0.000 0.991 124 F HN -0.194 nan 8.300 nan 0.000 0.471 125 I N 0.816 121.241 120.570 -0.240 0.000 2.208 125 I HA -0.306 3.802 4.170 -0.103 0.000 0.245 125 I C 2.241 178.018 176.117 -0.565 0.000 1.097 125 I CA 1.615 62.596 61.300 -0.532 0.000 1.363 125 I CB -1.383 36.230 38.000 -0.645 0.000 1.051 125 I HN 0.259 nan 8.210 nan 0.000 0.413 126 K N 0.880 120.936 120.400 -0.572 0.000 2.097 126 K HA -0.124 4.134 4.320 -0.103 0.000 0.205 126 K C 2.252 178.678 176.600 -0.290 0.000 1.050 126 K CA 1.738 57.751 56.287 -0.456 0.000 0.938 126 K CB -0.135 32.146 32.500 -0.365 0.000 0.718 126 K HN 0.411 nan 8.250 nan 0.000 0.442 127 S N 1.168 116.699 115.700 -0.282 0.000 2.399 127 S HA -0.115 4.293 4.470 -0.103 0.000 0.231 127 S C 1.753 176.210 174.600 -0.238 0.000 1.022 127 S CA 0.839 58.904 58.200 -0.226 0.000 0.983 127 S CB -0.098 62.983 63.200 -0.199 0.000 0.803 127 S HN 0.184 nan 8.310 nan 0.000 0.480 128 E N 1.570 121.574 120.200 -0.326 0.000 2.107 128 E HA 0.069 4.357 4.350 -0.103 0.000 0.191 128 E C 2.127 178.691 176.600 -0.059 0.000 0.982 128 E CA 0.707 56.995 56.400 -0.187 0.000 0.809 128 E CB -0.421 29.210 29.700 -0.115 0.000 0.756 128 E HN 0.557 nan 8.360 nan 0.000 0.459 129 L N 0.659 121.847 121.223 -0.058 0.000 2.093 129 L HA -0.148 4.130 4.340 -0.103 0.000 0.208 129 L C 2.640 179.482 176.870 -0.047 0.000 1.085 129 L CA 1.135 55.961 54.840 -0.025 0.000 0.755 129 L CB -0.283 41.737 42.059 -0.066 0.000 0.904 129 L HN 0.046 nan 8.230 nan 0.000 0.435 130 K N 0.805 121.158 120.400 -0.078 0.000 2.103 130 K HA -0.169 4.089 4.320 -0.103 0.000 0.204 130 K C 2.497 179.070 176.600 -0.046 0.000 1.052 130 K CA 1.556 57.807 56.287 -0.060 0.000 0.945 130 K CB 0.005 32.462 32.500 -0.072 0.000 0.722 130 K HN 0.137 nan 8.250 nan 0.000 0.443 131 K N 0.725 121.092 120.400 -0.055 0.000 2.097 131 K HA 0.061 4.319 4.320 -0.103 0.000 0.206 131 K C 1.150 177.732 176.600 -0.029 0.000 1.049 131 K CA 1.386 57.648 56.287 -0.042 0.000 0.933 131 K CB -0.946 31.524 32.500 -0.049 0.000 0.717 131 K HN 0.471 nan 8.250 nan 0.000 0.442 132 A N 0.000 122.802 122.820 -0.030 0.000 2.254 132 A HA 0.000 4.258 4.320 -0.103 0.000 0.244 132 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 132 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486