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 1wsj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGAAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQV 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 L N 2.180 123.416 121.223 0.021 0.000 2.417 2 L HA 0.448 4.788 4.340 0.000 0.000 0.268 2 L C 0.250 177.127 176.870 0.011 0.000 1.158 2 L CA -0.580 54.270 54.840 0.017 0.000 0.819 2 L CB 0.642 42.715 42.059 0.023 0.000 1.112 2 L HN 0.687 nan 8.230 nan 0.000 0.458 3 K N 2.223 122.592 120.400 -0.053 0.000 2.368 3 K HA 0.080 4.400 4.320 0.000 0.000 0.282 3 K C -0.323 176.239 176.600 -0.063 0.000 1.035 3 K CA -0.041 56.171 56.287 -0.125 0.000 0.973 3 K CB 0.598 32.736 32.500 -0.605 0.000 0.957 3 K HN 0.458 nan 8.250 nan 0.000 0.474 4 Q N 3.107 122.964 119.800 0.096 0.000 2.360 4 Q HA 0.252 4.592 4.340 0.000 0.000 0.254 4 Q C -1.270 174.795 176.000 0.109 0.000 0.975 4 Q CA -0.583 55.255 55.803 0.058 0.000 0.912 4 Q CB 1.006 29.783 28.738 0.066 0.000 1.212 4 Q HN 0.320 nan 8.270 nan 0.000 0.452 5 V N 3.876 123.779 119.914 -0.018 0.000 2.581 5 V HA 0.359 4.479 4.120 0.000 0.000 0.303 5 V C -0.498 175.541 176.094 -0.092 0.000 1.041 5 V CA -0.802 61.492 62.300 -0.009 0.000 0.907 5 V CB 1.957 33.716 31.823 -0.106 0.000 0.994 5 V HN 0.807 nan 8.190 nan 0.000 0.442 6 E N 3.866 124.027 120.200 -0.065 0.000 2.216 6 E HA 0.637 4.987 4.350 0.000 0.000 0.279 6 E C -1.130 175.283 176.600 -0.311 0.000 0.997 6 E CA -0.398 55.861 56.400 -0.235 0.000 0.817 6 E CB 2.178 31.787 29.700 -0.152 0.000 1.096 6 E HN 0.488 nan 8.360 nan 0.000 0.393 7 I N 3.255 123.506 120.570 -0.532 0.000 2.466 7 I HA 0.357 4.527 4.170 0.000 0.000 0.289 7 I C -1.092 174.684 176.117 -0.568 0.000 1.026 7 I CA -0.709 60.362 61.300 -0.381 0.000 1.078 7 I CB 0.989 38.821 38.000 -0.279 0.000 1.249 7 I HN 0.399 nan 8.210 nan 0.000 0.429 8 F N 3.371 123.332 119.950 0.018 0.000 2.520 8 F HA 0.696 5.223 4.527 0.000 0.000 0.322 8 F C 0.393 176.236 175.800 0.071 0.000 1.103 8 F CA -0.526 57.500 58.000 0.044 0.000 0.926 8 F CB 2.360 41.396 39.000 0.060 0.000 1.154 8 F HN 0.379 nan 8.300 nan 0.000 0.453 9 T N -1.121 113.578 114.554 0.242 0.000 2.843 9 T HA 0.725 5.075 4.350 0.000 0.000 0.302 9 T C -1.913 172.905 174.700 0.196 0.000 1.232 9 T CA -0.685 61.535 62.100 0.201 0.000 1.009 9 T CB 2.625 71.574 68.868 0.135 0.000 1.254 9 T HN 0.515 nan 8.240 nan 0.000 0.504 10 D N -1.313 119.202 120.400 0.192 0.000 2.722 10 D HA 0.582 5.222 4.640 0.000 0.000 0.231 10 D C -0.720 175.691 176.300 0.185 0.000 1.218 10 D CA -0.008 54.095 54.000 0.172 0.000 0.753 10 D CB 1.907 42.797 40.800 0.150 0.000 1.471 10 D HN 1.057 nan 8.370 nan 0.000 0.455 11 G N 0.079 108.972 108.800 0.155 0.000 2.519 11 G HA2 0.655 4.615 3.960 0.000 0.000 0.307 11 G HA3 0.655 4.615 3.960 0.000 0.000 0.307 11 G C -1.034 173.930 174.900 0.107 0.000 1.266 11 G CA -0.534 44.660 45.100 0.157 0.000 0.970 11 G HN 0.577 nan 8.290 nan 0.000 0.481 12 S N -1.585 114.171 115.700 0.093 0.000 2.569 12 S HA 0.715 5.185 4.470 0.000 0.000 0.280 12 S C -1.195 173.429 174.600 0.040 0.000 1.111 12 S CA -0.903 57.332 58.200 0.058 0.000 0.887 12 S CB 1.710 64.941 63.200 0.051 0.000 1.095 12 S HN 1.230 nan 8.310 nan 0.000 0.476 13 C N 3.275 122.587 119.300 0.020 0.000 2.608 13 C HA 0.530 4.990 4.460 0.000 0.000 0.325 13 C C 1.191 176.179 174.990 -0.004 0.000 1.147 13 C CA -0.728 58.290 59.018 0.000 0.000 1.359 13 C CB 0.133 27.861 27.740 -0.021 0.000 1.912 13 C HN 1.089 nan 8.230 nan 0.000 0.466 14 L N 3.812 125.030 121.223 -0.009 0.000 2.291 14 L HA 0.229 4.569 4.340 0.000 0.000 0.214 14 L C 1.556 178.419 176.870 -0.012 0.000 1.120 14 L CA 1.671 56.507 54.840 -0.008 0.000 0.799 14 L CB -0.333 41.720 42.059 -0.010 0.000 0.925 14 L HN 0.938 nan 8.230 nan 0.000 0.446 15 G N -1.358 107.428 108.800 -0.023 0.000 3.100 15 G HA2 0.280 4.240 3.960 0.000 0.000 0.174 15 G HA3 0.280 4.240 3.960 0.000 0.000 0.174 15 G C -1.423 173.458 174.900 -0.031 0.000 1.136 15 G CA -0.235 44.851 45.100 -0.023 0.000 0.881 15 G HN 0.060 nan 8.290 nan 0.000 0.616 16 N N 0.832 119.511 118.700 -0.034 0.000 3.357 16 N HA 0.297 5.037 4.740 0.000 0.000 0.206 16 N C -2.391 173.114 175.510 -0.008 0.000 1.458 16 N CA -0.662 52.371 53.050 -0.029 0.000 0.776 16 N CB 1.165 39.648 38.487 -0.006 0.000 1.626 16 N HN 0.506 nan 8.380 nan 0.000 0.644 17 P HA 0.841 nan 4.420 nan 0.000 0.307 17 P C 0.155 177.368 177.300 -0.146 0.000 1.306 17 P CA -0.154 62.829 63.100 -0.195 0.000 0.742 17 P CB 0.657 32.079 31.700 -0.464 0.000 1.349 18 G N -1.964 106.724 108.800 -0.187 0.000 2.356 18 G HA2 0.266 4.226 3.960 0.000 0.000 0.300 18 G HA3 0.266 4.226 3.960 0.000 0.000 0.300 18 G C -3.433 171.416 174.900 -0.085 0.000 1.331 18 G CA -0.959 44.078 45.100 -0.104 0.000 0.905 18 G HN 0.357 nan 8.290 nan 0.000 0.587 19 P HA 0.455 nan 4.420 nan 0.000 0.265 19 P C 0.453 177.753 177.300 0.001 0.000 1.193 19 P CA 0.925 64.017 63.100 -0.013 0.000 0.765 19 P CB 1.234 32.928 31.700 -0.011 0.000 0.823 20 G N 0.927 109.753 108.800 0.043 0.000 2.708 20 G HA2 0.753 4.713 3.960 0.000 0.000 0.289 20 G HA3 0.753 4.713 3.960 0.000 0.000 0.289 20 G C -1.204 173.772 174.900 0.127 0.000 1.416 20 G CA -0.681 44.456 45.100 0.062 0.000 0.829 20 G HN 0.672 nan 8.290 nan 0.000 0.480 21 G N -1.703 107.167 108.800 0.116 0.000 2.608 21 G HA2 0.748 4.708 3.960 0.000 0.000 0.291 21 G HA3 0.748 4.708 3.960 0.000 0.000 0.291 21 G C -1.694 173.287 174.900 0.135 0.000 1.425 21 G CA -0.328 44.828 45.100 0.094 0.000 0.787 21 G HN 1.513 nan 8.290 nan 0.000 0.484 22 Y N -1.738 118.648 120.300 0.144 0.000 2.609 22 Y HA 0.872 5.422 4.550 0.000 0.000 0.342 22 Y C 0.008 175.980 175.900 0.119 0.000 1.058 22 Y CA -1.640 56.533 58.100 0.121 0.000 1.055 22 Y CB 1.709 40.246 38.460 0.128 0.000 1.292 22 Y HN 0.985 nan 8.280 nan 0.000 0.476 23 G N 0.264 109.291 108.800 0.379 0.000 2.662 23 G HA2 0.768 4.728 3.960 0.000 0.000 0.302 23 G HA3 0.768 4.728 3.960 0.000 0.000 0.302 23 G C -1.973 173.133 174.900 0.345 0.000 1.389 23 G CA -0.637 44.639 45.100 0.292 0.000 0.998 23 G HN 1.197 nan 8.290 nan 0.000 0.502 24 A N 1.613 124.650 122.820 0.362 0.000 2.486 24 A HA 0.838 5.158 4.320 0.000 0.000 0.300 24 A C -1.167 176.613 177.584 0.328 0.000 1.048 24 A CA -0.536 51.700 52.037 0.332 0.000 0.696 24 A CB 1.326 20.519 19.000 0.322 0.000 1.278 24 A HN 0.700 nan 8.150 nan 0.000 0.405 25 I N 2.035 122.791 120.570 0.310 0.000 2.466 25 I HA 0.364 4.534 4.170 0.000 0.000 0.289 25 I C -1.394 174.918 176.117 0.326 0.000 1.026 25 I CA -0.606 60.865 61.300 0.284 0.000 1.078 25 I CB 1.934 40.071 38.000 0.228 0.000 1.249 25 I HN 0.450 nan 8.210 nan 0.000 0.429 26 L N 6.891 128.273 121.223 0.265 0.000 2.296 26 L HA 0.548 4.888 4.340 0.000 0.000 0.286 26 L C -0.063 176.924 176.870 0.194 0.000 1.023 26 L CA -0.245 54.718 54.840 0.205 0.000 0.812 26 L CB 1.277 43.461 42.059 0.207 0.000 1.223 26 L HN 0.440 nan 8.230 nan 0.000 0.421 27 R N 2.812 123.430 120.500 0.197 0.000 2.534 27 R HA 0.450 4.790 4.340 0.000 0.000 0.301 27 R C -1.867 174.562 176.300 0.214 0.000 0.961 27 R CA -0.788 55.430 56.100 0.196 0.000 0.871 27 R CB 1.915 32.361 30.300 0.243 0.000 1.170 27 R HN 0.668 nan 8.270 nan 0.000 0.446 28 Y N 2.928 123.252 120.300 0.041 0.000 2.332 28 Y HA 0.200 4.750 4.550 0.000 0.000 0.325 28 Y C -0.285 175.627 175.900 0.021 0.000 1.054 28 Y CA -0.613 57.499 58.100 0.021 0.000 1.119 28 Y CB 1.121 39.590 38.460 0.014 0.000 1.168 28 Y HN 0.754 nan 8.280 nan 0.000 0.439 29 R N 4.520 124.743 120.500 -0.462 0.000 3.333 29 R HA -0.262 4.078 4.340 0.000 0.000 0.256 29 R C 1.084 177.271 176.300 -0.189 0.000 1.010 29 R CA 1.235 57.084 56.100 -0.418 0.000 0.680 29 R CB -1.690 28.203 30.300 -0.678 0.000 1.102 29 R HN 1.383 nan 8.270 nan 0.000 0.440 30 G N -0.618 108.130 108.800 -0.087 0.000 2.396 30 G HA2 -0.408 3.552 3.960 0.000 0.000 0.242 30 G HA3 -0.408 3.552 3.960 0.000 0.000 0.242 30 G C 0.305 175.198 174.900 -0.011 0.000 1.069 30 G CA 0.529 45.606 45.100 -0.039 0.000 0.633 30 G HN 0.423 nan 8.290 nan 0.000 0.517 31 R N 1.485 121.980 120.500 -0.008 0.000 2.438 31 R HA 0.516 4.856 4.340 0.000 0.000 0.287 31 R C -0.064 176.272 176.300 0.060 0.000 1.077 31 R CA 0.174 56.289 56.100 0.026 0.000 1.034 31 R CB 0.623 30.949 30.300 0.043 0.000 0.993 31 R HN 0.514 nan 8.270 nan 0.000 0.459 32 E N 1.879 122.104 120.200 0.042 0.000 2.244 32 E HA 0.366 4.716 4.350 0.000 0.000 0.266 32 E C -0.859 175.750 176.600 0.015 0.000 0.914 32 E CA -0.891 55.538 56.400 0.049 0.000 0.794 32 E CB 2.459 32.177 29.700 0.030 0.000 1.210 32 E HN 0.240 nan 8.360 nan 0.000 0.414 33 K N 1.057 121.464 120.400 0.012 0.000 2.427 33 K HA 0.455 4.775 4.320 0.000 0.000 0.252 33 K C -1.172 175.299 176.600 -0.214 0.000 0.931 33 K CA -0.587 55.631 56.287 -0.116 0.000 0.793 33 K CB 2.396 34.878 32.500 -0.029 0.000 1.211 33 K HN 0.344 nan 8.250 nan 0.000 0.426 34 T N 2.228 116.516 114.554 -0.444 0.000 2.856 34 T HA 0.623 4.973 4.350 0.000 0.000 0.283 34 T C -1.153 173.136 174.700 -0.686 0.000 1.008 34 T CA -0.510 61.377 62.100 -0.355 0.000 0.997 34 T CB 0.488 69.262 68.868 -0.157 0.000 0.992 34 T HN 0.245 nan 8.240 nan 0.000 0.454 35 F N 1.108 121.127 119.950 0.115 0.000 2.556 35 F HA 0.722 5.249 4.527 0.000 0.000 0.314 35 F C 0.372 176.279 175.800 0.178 0.000 1.106 35 F CA -0.722 57.377 58.000 0.165 0.000 0.911 35 F CB 2.365 41.500 39.000 0.225 0.000 1.190 35 F HN 0.484 nan 8.300 nan 0.000 0.448 36 S N 1.752 117.566 115.700 0.190 0.000 2.535 36 S HA 0.910 5.380 4.470 0.000 0.000 0.272 36 S C -1.697 172.684 174.600 -0.365 0.000 1.149 36 S CA -0.264 57.833 58.200 -0.171 0.000 0.888 36 S CB 1.427 64.569 63.200 -0.096 0.000 1.110 36 S HN 1.214 nan 8.310 nan 0.000 0.463 37 A N 2.046 124.405 122.820 -0.768 0.000 2.594 37 A HA 0.832 5.152 4.320 0.000 0.000 0.296 37 A C -0.333 176.971 177.584 -0.467 0.000 1.061 37 A CA -0.221 51.498 52.037 -0.530 0.000 0.689 37 A CB 1.124 19.888 19.000 -0.393 0.000 1.280 37 A HN 1.346 nan 8.150 nan 0.000 0.406 38 G N 0.048 108.630 108.800 -0.363 0.000 2.461 38 G HA2 0.618 4.578 3.960 0.000 0.000 0.323 38 G HA3 0.618 4.578 3.960 0.000 0.000 0.323 38 G C -1.470 173.245 174.900 -0.308 0.000 1.229 38 G CA -0.363 44.612 45.100 -0.208 0.000 0.941 38 G HN 0.494 nan 8.290 nan 0.000 0.477 39 Y N 0.607 120.886 120.300 -0.034 0.000 2.409 39 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 39 Y C 1.993 177.871 175.900 -0.036 0.000 1.033 39 Y CA -0.243 57.846 58.100 -0.019 0.000 1.094 39 Y CB 2.240 40.701 38.460 0.001 0.000 1.210 39 Y HN 0.712 nan 8.280 nan 0.000 0.456 40 T N -0.471 114.140 114.554 0.095 0.000 2.652 40 T HA -0.178 4.172 4.350 0.000 0.000 0.267 40 T C 0.706 175.413 174.700 0.012 0.000 1.039 40 T CA 1.188 63.310 62.100 0.037 0.000 1.153 40 T CB 0.005 68.890 68.868 0.029 0.000 0.863 40 T HN 0.556 nan 8.240 nan 0.000 0.428 41 R N 0.320 120.822 120.500 0.003 0.000 2.514 41 R HA 0.543 4.883 4.340 0.000 0.000 0.296 41 R C -1.254 174.895 176.300 -0.253 0.000 1.012 41 R CA -0.224 55.804 56.100 -0.121 0.000 0.897 41 R CB 2.031 32.268 30.300 -0.105 0.000 1.184 41 R HN 0.374 nan 8.270 nan 0.000 0.440 42 T N 0.753 115.083 114.554 -0.372 0.000 2.661 42 T HA 0.411 4.761 4.350 0.000 0.000 0.305 42 T C -1.342 173.127 174.700 -0.385 0.000 1.535 42 T CA -0.128 61.704 62.100 -0.447 0.000 1.000 42 T CB 1.256 69.999 68.868 -0.209 0.000 1.811 42 T HN 0.676 nan 8.240 nan 0.000 0.471 43 T N -0.274 114.156 114.554 -0.208 0.000 2.907 43 T HA 0.477 4.827 4.350 0.000 0.000 0.290 43 T C 0.872 175.528 174.700 -0.073 0.000 1.066 43 T CA -0.388 61.645 62.100 -0.112 0.000 1.012 43 T CB 1.608 70.459 68.868 -0.027 0.000 1.184 43 T HN 0.580 nan 8.240 nan 0.000 0.522 44 N N 1.017 119.682 118.700 -0.058 0.000 2.039 44 N HA -0.148 4.592 4.740 0.000 0.000 0.193 44 N C 1.585 177.060 175.510 -0.058 0.000 1.044 44 N CA 2.236 55.264 53.050 -0.037 0.000 0.847 44 N CB -0.663 37.809 38.487 -0.025 0.000 1.030 44 N HN 0.701 nan 8.380 nan 0.000 0.422 45 N N -0.473 118.138 118.700 -0.150 0.000 2.132 45 N HA -0.164 4.576 4.740 0.000 0.000 0.191 45 N C 1.677 177.113 175.510 -0.123 0.000 1.015 45 N CA 0.888 53.766 53.050 -0.286 0.000 0.864 45 N CB -0.101 37.893 38.487 -0.821 0.000 1.006 45 N HN 0.328 nan 8.380 nan 0.000 0.430 46 R N 0.007 120.448 120.500 -0.098 0.000 2.115 46 R HA 0.066 4.406 4.340 0.000 0.000 0.226 46 R C 1.949 178.199 176.300 -0.083 0.000 1.100 46 R CA 0.824 56.876 56.100 -0.080 0.000 0.980 46 R CB 0.006 30.268 30.300 -0.064 0.000 0.875 46 R HN 0.242 nan 8.270 nan 0.000 0.445 47 M N 0.391 119.968 119.600 -0.038 0.000 2.349 47 M HA -0.055 4.426 4.480 0.000 0.000 0.266 47 M C 1.623 177.958 176.300 0.058 0.000 1.076 47 M CA 1.379 56.700 55.300 0.035 0.000 1.126 47 M CB -0.391 32.266 32.600 0.096 0.000 1.392 47 M HN 0.147 nan 8.290 nan 0.000 0.440 48 E N 0.368 120.596 120.200 0.048 0.000 2.077 48 E HA -0.148 4.202 4.350 0.000 0.000 0.193 48 E C 2.139 178.757 176.600 0.031 0.000 0.989 48 E CA 1.016 57.466 56.400 0.083 0.000 0.800 48 E CB -0.102 29.680 29.700 0.137 0.000 0.746 48 E HN 0.447 nan 8.360 nan 0.000 0.452 49 L N 0.057 121.251 121.223 -0.048 0.000 2.044 49 L HA -0.143 4.197 4.340 0.000 0.000 0.205 49 L C 2.601 179.376 176.870 -0.159 0.000 1.075 49 L CA 0.610 55.354 54.840 -0.160 0.000 0.747 49 L CB -0.241 41.626 42.059 -0.320 0.000 0.903 49 L HN 0.191 nan 8.230 nan 0.000 0.435 50 M N 0.250 119.746 119.600 -0.174 0.000 2.144 50 M HA -0.208 4.272 4.480 0.000 0.000 0.260 50 M C 2.247 178.281 176.300 -0.445 0.000 1.067 50 M CA 2.034 57.175 55.300 -0.266 0.000 1.095 50 M CB -0.513 31.954 32.600 -0.222 0.000 1.365 50 M HN 0.230 nan 8.290 nan 0.000 0.406 51 A N -0.499 122.125 122.820 -0.326 0.000 1.883 51 A HA -0.028 4.292 4.320 0.000 0.000 0.217 51 A C 2.370 179.835 177.584 -0.198 0.000 1.186 51 A CA 2.321 54.179 52.037 -0.297 0.000 0.624 51 A CB -1.481 17.541 19.000 0.036 0.000 0.822 51 A HN 0.628 nan 8.150 nan 0.000 0.444 52 A N -0.356 122.408 122.820 -0.094 0.000 1.930 52 A HA -0.036 4.284 4.320 0.000 0.000 0.217 52 A C 2.134 179.651 177.584 -0.113 0.000 1.175 52 A CA 1.436 53.442 52.037 -0.051 0.000 0.627 52 A CB -0.584 18.466 19.000 0.083 0.000 0.815 52 A HN 0.505 nan 8.150 nan 0.000 0.443 53 I N -0.564 119.920 120.570 -0.144 0.000 2.113 53 I HA -0.233 3.937 4.170 0.000 0.000 0.238 53 I C 2.394 178.391 176.117 -0.199 0.000 1.070 53 I CA 1.392 62.606 61.300 -0.144 0.000 1.332 53 I CB -0.416 37.496 38.000 -0.147 0.000 1.044 53 I HN 0.157 nan 8.210 nan 0.000 0.402 54 V N 1.030 120.766 119.914 -0.297 0.000 2.287 54 V HA -0.321 3.799 4.120 0.000 0.000 0.248 54 V C 2.694 178.533 176.094 -0.424 0.000 1.053 54 V CA 2.030 64.123 62.300 -0.346 0.000 1.027 54 V CB -1.101 30.468 31.823 -0.422 0.000 0.646 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 A N -0.128 122.485 122.820 -0.346 0.000 1.865 55 A HA -0.205 4.115 4.320 0.000 0.000 0.217 55 A C 2.221 179.630 177.584 -0.292 0.000 1.191 55 A CA 2.114 53.965 52.037 -0.311 0.000 0.623 55 A CB -0.637 18.284 19.000 -0.132 0.000 0.826 55 A HN 0.497 nan 8.150 nan 0.000 0.444 56 L N -0.672 120.414 121.223 -0.229 0.000 2.046 56 L HA -0.205 4.135 4.340 0.000 0.000 0.208 56 L C 2.529 179.323 176.870 -0.126 0.000 1.077 56 L CA 1.685 56.408 54.840 -0.194 0.000 0.747 56 L CB -0.624 41.366 42.059 -0.115 0.000 0.896 56 L HN 0.472 nan 8.230 nan 0.000 0.432 57 E N 0.116 120.232 120.200 -0.141 0.000 2.338 57 E HA -0.159 4.191 4.350 0.000 0.000 0.197 57 E C 2.148 178.661 176.600 -0.145 0.000 1.007 57 E CA 0.814 57.148 56.400 -0.110 0.000 0.849 57 E CB -0.118 29.515 29.700 -0.112 0.000 0.774 57 E HN 0.501 nan 8.360 nan 0.000 0.506 58 A N 1.079 123.746 122.820 -0.255 0.000 2.121 58 A HA -0.030 4.290 4.320 0.000 0.000 0.218 58 A C 1.120 178.640 177.584 -0.108 0.000 1.154 58 A CA 0.354 52.239 52.037 -0.254 0.000 0.679 58 A CB -0.259 18.391 19.000 -0.584 0.000 0.795 58 A HN 0.089 nan 8.150 nan 0.000 0.458 59 L N 0.436 121.599 121.223 -0.101 0.000 2.313 59 L HA 0.179 4.519 4.340 0.000 0.000 0.282 59 L C 0.831 177.690 176.870 -0.018 0.000 1.092 59 L CA -0.641 54.163 54.840 -0.059 0.000 0.831 59 L CB 0.865 42.855 42.059 -0.116 0.000 1.159 59 L HN 0.065 nan 8.230 nan 0.000 0.442 60 K N 2.720 123.101 120.400 -0.032 0.000 2.444 60 K HA 0.078 4.398 4.320 0.000 0.000 0.193 60 K C 0.211 176.764 176.600 -0.080 0.000 1.024 60 K CA 0.309 56.567 56.287 -0.048 0.000 1.077 60 K CB 0.223 32.705 32.500 -0.030 0.000 0.833 60 K HN 0.725 nan 8.250 nan 0.000 0.517 61 E N -0.662 119.498 120.200 -0.067 0.000 2.393 61 E HA 0.269 4.619 4.350 0.000 0.000 0.273 61 E C -1.179 175.390 176.600 -0.051 0.000 0.918 61 E CA -0.911 55.435 56.400 -0.090 0.000 0.773 61 E CB 0.680 30.364 29.700 -0.025 0.000 1.275 61 E HN 0.018 nan 8.360 nan 0.000 0.451 62 H N -0.412 118.661 119.070 0.004 0.000 2.928 62 H HA 0.239 4.795 4.556 0.000 0.000 0.338 62 H C -0.472 174.940 175.328 0.141 0.000 1.047 62 H CA 0.366 56.427 56.048 0.022 0.000 1.435 62 H CB 0.461 30.187 29.762 -0.060 0.000 1.428 62 H HN 0.427 nan 8.280 nan 0.000 0.590 63 C N 2.093 121.675 119.300 0.469 0.000 3.080 63 C HA 0.309 4.769 4.460 0.000 0.000 0.307 63 C C -0.078 174.954 174.990 0.070 0.000 1.311 63 C CA -0.970 58.121 59.018 0.123 0.000 1.533 63 C CB 1.909 29.590 27.740 -0.099 0.000 1.970 63 C HN 0.787 nan 8.230 nan 0.000 0.467 64 E N 0.933 121.123 120.200 -0.017 0.000 2.130 64 E HA 0.493 4.843 4.350 0.000 0.000 0.284 64 E C -1.130 175.403 176.600 -0.112 0.000 1.018 64 E CA -0.091 56.285 56.400 -0.040 0.000 0.817 64 E CB 1.158 30.844 29.700 -0.024 0.000 1.078 64 E HN 0.386 nan 8.360 nan 0.000 0.396 65 V N 5.262 125.074 119.914 -0.170 0.000 2.495 65 V HA 0.353 4.473 4.120 0.000 0.000 0.298 65 V C -0.050 175.860 176.094 -0.306 0.000 1.031 65 V CA -0.691 61.449 62.300 -0.267 0.000 0.871 65 V CB 1.518 33.116 31.823 -0.375 0.000 0.988 65 V HN 0.614 nan 8.190 nan 0.000 0.432 66 I N 5.645 126.030 120.570 -0.308 0.000 2.337 66 I HA 0.351 4.521 4.170 0.000 0.000 0.285 66 I C -0.406 175.436 176.117 -0.458 0.000 1.041 66 I CA -0.205 60.893 61.300 -0.337 0.000 1.199 66 I CB 1.082 38.934 38.000 -0.248 0.000 1.370 66 I HN 0.387 nan 8.210 nan 0.000 0.470 67 L N 5.540 126.425 121.223 -0.564 0.000 2.260 67 L HA 0.295 4.635 4.340 0.000 0.000 0.289 67 L C 0.329 176.953 176.870 -0.410 0.000 1.057 67 L CA 0.096 54.579 54.840 -0.596 0.000 0.811 67 L CB 1.217 42.669 42.059 -1.012 0.000 1.184 67 L HN 0.527 nan 8.230 nan 0.000 0.429 68 S N 3.075 118.566 115.700 -0.349 0.000 2.449 68 S HA 0.703 5.173 4.470 0.000 0.000 0.310 68 S C -0.544 174.088 174.600 0.053 0.000 1.096 68 S CA -0.291 57.817 58.200 -0.153 0.000 1.095 68 S CB 1.242 64.347 63.200 -0.158 0.000 1.007 68 S HN 0.675 nan 8.310 nan 0.000 0.474 69 T N 2.015 116.652 114.554 0.139 0.000 2.830 69 T HA 0.337 4.687 4.350 0.000 0.000 0.322 69 T C -1.688 173.160 174.700 0.246 0.000 1.501 69 T CA -0.596 61.634 62.100 0.217 0.000 1.036 69 T CB 1.360 70.399 68.868 0.285 0.000 1.379 69 T HN 0.716 nan 8.240 nan 0.000 0.493 70 D N 1.362 121.872 120.400 0.184 0.000 2.643 70 D HA 0.181 4.821 4.640 0.000 0.000 0.244 70 D C 0.113 176.504 176.300 0.152 0.000 1.257 70 D CA -0.311 53.781 54.000 0.154 0.000 0.831 70 D CB 0.262 41.102 40.800 0.066 0.000 1.043 70 D HN 0.259 nan 8.370 nan 0.000 0.488 71 S N 0.503 116.323 115.700 0.199 0.000 2.439 71 S HA 0.080 4.550 4.470 0.000 0.000 0.282 71 S C 1.055 175.704 174.600 0.083 0.000 1.170 71 S CA -0.319 57.979 58.200 0.164 0.000 1.054 71 S CB 1.538 64.863 63.200 0.208 0.000 0.956 71 S HN 0.012 nan 8.310 nan 0.000 0.490 72 Q N 4.317 124.149 119.800 0.054 0.000 2.167 72 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 72 Q C 1.292 177.271 176.000 -0.035 0.000 0.970 72 Q CA 1.767 57.541 55.803 -0.048 0.000 0.855 72 Q CB -0.498 28.241 28.738 0.001 0.000 0.911 72 Q HN 0.946 nan 8.270 nan 0.000 0.438 73 Y N -0.462 119.847 120.300 0.015 0.000 2.070 73 Y HA -0.214 4.336 4.550 0.000 0.000 0.279 73 Y C 1.960 177.950 175.900 0.151 0.000 1.134 73 Y CA 1.817 60.000 58.100 0.138 0.000 1.113 73 Y CB -0.577 38.014 38.460 0.219 0.000 0.981 73 Y HN -0.057 nan 8.280 nan 0.000 0.487 74 V N 1.427 121.402 119.914 0.100 0.000 2.332 74 V HA -0.338 3.782 4.120 0.000 0.000 0.248 74 V C 2.564 178.522 176.094 -0.226 0.000 1.055 74 V CA 2.299 64.629 62.300 0.049 0.000 1.038 74 V CB -0.885 31.003 31.823 0.108 0.000 0.651 74 V HN 0.397 nan 8.190 nan 0.000 0.450 75 R N 0.021 120.228 120.500 -0.488 0.000 2.094 75 R HA -0.254 4.086 4.340 0.000 0.000 0.239 75 R C 2.402 178.071 176.300 -1.053 0.000 1.137 75 R CA 2.308 57.629 56.100 -1.299 0.000 0.943 75 R CB -0.296 29.232 30.300 -1.287 0.000 0.850 75 R HN 0.602 nan 8.270 nan 0.000 0.433 76 Q N -1.038 118.230 119.800 -0.887 0.000 2.167 76 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 76 Q C 2.057 177.255 176.000 -1.338 0.000 0.970 76 Q CA 1.211 56.305 55.803 -1.182 0.000 0.855 76 Q CB -0.045 27.805 28.738 -1.479 0.000 0.911 76 Q HN 0.592 nan 8.270 nan 0.000 0.438 77 G N 1.099 109.325 108.800 -0.956 0.000 2.404 77 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 77 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 77 G C 1.401 175.845 174.900 -0.760 0.000 1.174 77 G CA 0.389 44.921 45.100 -0.946 0.000 0.780 77 G HN 0.145 nan 8.290 nan 0.000 0.537 78 I N 1.932 122.218 120.570 -0.472 0.000 2.233 78 I HA -0.108 4.062 4.170 0.000 0.000 0.243 78 I C 3.148 179.073 176.117 -0.320 0.000 1.093 78 I CA 2.052 63.143 61.300 -0.349 0.000 1.380 78 I CB -1.382 36.340 38.000 -0.464 0.000 1.067 78 I HN 0.372 nan 8.210 nan 0.000 0.413 79 T N -1.211 113.106 114.554 -0.395 0.000 2.809 79 T HA -0.079 4.271 4.350 0.000 0.000 0.260 79 T C 1.698 176.251 174.700 -0.244 0.000 1.039 79 T CA 0.734 62.684 62.100 -0.250 0.000 1.141 79 T CB -0.143 68.522 68.868 -0.339 0.000 0.869 79 T HN 0.334 nan 8.240 nan 0.000 0.437 80 Q N -0.431 119.067 119.800 -0.504 0.000 1.957 80 Q HA 0.185 4.525 4.340 0.000 0.000 0.251 80 Q C 2.322 178.089 176.000 -0.390 0.000 0.973 80 Q CA 0.345 55.861 55.803 -0.478 0.000 0.862 80 Q CB -0.219 28.080 28.738 -0.731 0.000 0.962 80 Q HN 0.444 nan 8.270 nan 0.000 0.473 81 W N 1.195 122.121 121.300 -0.623 0.000 2.308 81 W HA -0.214 4.446 4.660 -0.000 0.000 0.301 81 W C 2.094 177.825 176.519 -1.313 0.000 1.220 81 W CA 0.307 57.018 57.345 -1.056 0.000 1.240 81 W CB -1.282 27.268 29.460 -1.517 0.000 1.142 81 W HN 0.319 nan 8.180 nan 0.000 0.521 82 I N 0.999 120.995 120.570 -0.956 0.000 2.091 82 I HA -0.397 3.773 4.170 0.000 0.000 0.240 82 I C 2.427 178.297 176.117 -0.411 0.000 1.046 82 I CA 2.437 63.333 61.300 -0.672 0.000 1.306 82 I CB -0.946 36.727 38.000 -0.543 0.000 1.018 82 I HN -0.030 nan 8.210 nan 0.000 0.404 83 H N -0.375 118.533 119.070 -0.271 0.000 2.319 83 H HA -0.194 4.362 4.556 0.000 0.000 0.297 83 H C 2.148 177.376 175.328 -0.167 0.000 1.097 83 H CA 1.982 57.923 56.048 -0.179 0.000 1.285 83 H CB -0.738 28.934 29.762 -0.150 0.000 1.368 83 H HN 0.443 nan 8.280 nan 0.000 0.495 84 N N -0.268 118.396 118.700 -0.059 0.000 2.120 84 N HA -0.160 4.580 4.740 0.000 0.000 0.188 84 N C 1.361 176.883 175.510 0.020 0.000 1.024 84 N CA 1.236 54.258 53.050 -0.047 0.000 0.852 84 N CB -0.188 38.260 38.487 -0.065 0.000 1.003 84 N HN 0.298 nan 8.380 nan 0.000 0.424 85 W N 1.339 122.561 121.300 -0.130 0.000 2.355 85 W HA -0.040 4.620 4.660 0.000 0.000 0.309 85 W C 1.996 178.260 176.519 -0.425 0.000 1.206 85 W CA 0.764 57.990 57.345 -0.198 0.000 1.284 85 W CB -0.883 28.491 29.460 -0.144 0.000 1.145 85 W HN 0.213 nan 8.180 nan 0.000 0.502 86 K N 0.078 120.322 120.400 -0.261 0.000 2.147 86 K HA -0.042 4.278 4.320 0.000 0.000 0.205 86 K C 2.075 178.456 176.600 -0.365 0.000 1.049 86 K CA 1.580 57.531 56.287 -0.560 0.000 0.936 86 K CB -0.531 31.745 32.500 -0.374 0.000 0.722 86 K HN 0.008 nan 8.250 nan 0.000 0.446 87 A N 1.130 123.841 122.820 -0.181 0.000 2.208 87 A HA 0.011 4.331 4.320 0.000 0.000 0.209 87 A C 1.325 178.860 177.584 -0.081 0.000 1.161 87 A CA 0.417 52.387 52.037 -0.111 0.000 0.782 87 A CB 0.003 18.967 19.000 -0.059 0.000 0.816 87 A HN 0.157 nan 8.150 nan 0.000 0.477 88 R N -1.257 119.196 120.500 -0.078 0.000 2.613 88 R HA 0.282 4.622 4.340 0.000 0.000 0.361 88 R C 0.940 177.224 176.300 -0.027 0.000 1.072 88 R CA 0.352 56.435 56.100 -0.028 0.000 1.089 88 R CB 0.241 30.556 30.300 0.025 0.000 1.343 88 R HN 0.496 nan 8.270 nan 0.000 0.571 89 G N 0.839 109.585 108.800 -0.091 0.000 2.168 89 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 89 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 89 G C 0.002 175.004 174.900 0.170 0.000 0.997 89 G CA 0.240 45.335 45.100 -0.009 0.000 0.708 89 G HN 0.485 nan 8.290 nan 0.000 0.520 90 W N -1.899 119.412 121.300 0.018 0.000 3.770 90 W HA -0.147 4.513 4.660 0.000 0.000 0.365 90 W C 0.024 176.470 176.519 -0.121 0.000 1.411 90 W CA 1.145 58.463 57.345 -0.045 0.000 0.724 90 W CB -1.869 27.563 29.460 -0.046 0.000 2.543 90 W HN 0.384 nan 8.180 nan 0.000 1.240 91 K N -0.456 119.984 120.400 0.067 0.000 2.464 91 K HA 0.457 4.777 4.320 0.000 0.000 0.253 91 K C 0.837 177.438 176.600 0.002 0.000 0.933 91 K CA 0.051 56.340 56.287 0.003 0.000 0.801 91 K CB 1.683 34.195 32.500 0.020 0.000 1.271 91 K HN -0.038 nan 8.250 nan 0.000 0.430 92 T N -1.336 113.196 114.554 -0.037 0.000 3.141 92 T HA 0.200 4.550 4.350 0.000 0.000 0.391 92 T C 1.465 176.172 174.700 0.011 0.000 1.170 92 T CA 0.481 62.584 62.100 0.005 0.000 1.054 92 T CB 0.235 69.079 68.868 -0.040 0.000 1.487 92 T HN 0.474 nan 8.240 nan 0.000 0.530 93 A N 1.298 124.118 122.820 0.001 0.000 1.843 93 A HA 0.026 4.346 4.320 0.000 0.000 0.213 93 A C 1.918 179.495 177.584 -0.011 0.000 1.202 93 A CA 1.342 53.376 52.037 -0.004 0.000 0.607 93 A CB -1.045 17.948 19.000 -0.012 0.000 0.847 93 A HN 0.957 nan 8.150 nan 0.000 0.445 94 D N -0.491 119.898 120.400 -0.019 0.000 2.355 94 D HA -0.038 4.603 4.640 0.000 0.000 0.253 94 D C -0.460 175.829 176.300 -0.019 0.000 1.187 94 D CA 0.347 54.335 54.000 -0.019 0.000 0.900 94 D CB -0.251 40.535 40.800 -0.023 0.000 0.915 94 D HN 0.181 nan 8.370 nan 0.000 0.516 95 K N -0.145 120.245 120.400 -0.016 0.000 3.162 95 K HA -0.206 4.114 4.320 0.000 0.000 0.268 95 K C -0.168 176.418 176.600 -0.024 0.000 1.062 95 K CA 0.477 56.755 56.287 -0.015 0.000 0.769 95 K CB -1.879 30.614 32.500 -0.011 0.000 1.274 95 K HN 0.513 nan 8.250 nan 0.000 0.478 96 K N 0.768 121.146 120.400 -0.037 0.000 2.207 96 K HA 0.403 4.723 4.320 0.000 0.000 0.255 96 K C -2.623 173.935 176.600 -0.069 0.000 0.941 96 K CA -2.203 54.053 56.287 -0.051 0.000 0.825 96 K CB 1.567 34.032 32.500 -0.057 0.000 1.119 96 K HN -0.286 nan 8.250 nan 0.000 0.430 97 P HA -0.056 nan 4.420 nan 0.000 0.268 97 P C -0.881 176.327 177.300 -0.154 0.000 1.204 97 P CA -0.485 62.561 63.100 -0.089 0.000 0.768 97 P CB 0.552 32.206 31.700 -0.077 0.000 0.842 98 V N 1.141 120.914 119.914 -0.234 0.000 2.529 98 V HA 0.115 4.235 4.120 0.000 0.000 0.292 98 V C 0.410 176.337 176.094 -0.280 0.000 1.028 98 V CA -0.486 61.544 62.300 -0.450 0.000 1.074 98 V CB -0.527 30.780 31.823 -0.860 0.000 0.958 98 V HN 0.371 nan 8.190 nan 0.000 0.481 99 K N 4.440 124.726 120.400 -0.190 0.000 2.489 99 K HA 0.092 4.412 4.320 0.000 0.000 0.278 99 K C 0.631 177.304 176.600 0.121 0.000 1.000 99 K CA 0.415 56.689 56.287 -0.022 0.000 1.012 99 K CB -0.134 32.398 32.500 0.053 0.000 0.903 99 K HN 0.876 nan 8.250 nan 0.000 0.485 100 N N 0.561 119.313 118.700 0.087 0.000 2.741 100 N HA -0.187 4.553 4.740 0.000 0.000 0.250 100 N C 0.697 176.312 175.510 0.175 0.000 1.115 100 N CA 0.792 53.914 53.050 0.120 0.000 0.724 100 N CB -1.475 37.118 38.487 0.177 0.000 1.090 100 N HN 0.488 nan 8.380 nan 0.000 0.558 101 V N 1.069 121.019 119.914 0.061 0.000 2.688 101 V HA -0.258 3.862 4.120 0.000 0.000 0.256 101 V C 2.166 178.200 176.094 -0.100 0.000 1.084 101 V CA 2.671 64.948 62.300 -0.038 0.000 1.103 101 V CB -0.108 31.579 31.823 -0.227 0.000 0.688 101 V HN 0.477 nan 8.190 nan 0.000 0.480 102 D N -0.408 119.940 120.400 -0.085 0.000 2.144 102 D HA -0.206 4.434 4.640 0.000 0.000 0.200 102 D C 1.985 178.241 176.300 -0.073 0.000 0.978 102 D CA 1.665 55.603 54.000 -0.103 0.000 0.833 102 D CB -0.441 40.309 40.800 -0.083 0.000 0.961 102 D HN 0.524 nan 8.370 nan 0.000 0.470 103 L N -1.424 119.762 121.223 -0.061 0.000 2.209 103 L HA 0.064 4.404 4.340 0.000 0.000 0.207 103 L C 2.522 179.339 176.870 -0.088 0.000 1.094 103 L CA 0.412 55.184 54.840 -0.113 0.000 0.790 103 L CB -0.425 41.522 42.059 -0.186 0.000 0.932 103 L HN 0.021 nan 8.230 nan 0.000 0.447 104 W N 0.648 121.966 121.300 0.030 0.000 2.381 104 W HA -0.143 4.517 4.660 0.000 0.000 0.301 104 W C 2.723 179.291 176.519 0.080 0.000 1.205 104 W CA 0.684 58.095 57.345 0.110 0.000 1.285 104 W CB -0.104 29.470 29.460 0.189 0.000 1.133 104 W HN 0.131 nan 8.180 nan 0.000 0.521 105 Q N -0.131 119.755 119.800 0.145 0.000 2.167 105 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 105 Q C 2.227 178.255 176.000 0.047 0.000 0.970 105 Q CA 1.107 56.913 55.803 0.005 0.000 0.855 105 Q CB -0.300 28.237 28.738 -0.336 0.000 0.911 105 Q HN 0.318 nan 8.270 nan 0.000 0.438 106 R N 0.375 120.885 120.500 0.017 0.000 2.090 106 R HA -0.111 4.229 4.340 0.000 0.000 0.228 106 R C 2.175 178.500 176.300 0.041 0.000 1.110 106 R CA 0.577 56.680 56.100 0.006 0.000 0.973 106 R CB -0.025 30.255 30.300 -0.033 0.000 0.869 106 R HN 0.178 nan 8.270 nan 0.000 0.440 107 L N 1.403 122.669 121.223 0.073 0.000 2.027 107 L HA -0.158 4.183 4.340 0.000 0.000 0.206 107 L C 2.002 178.983 176.870 0.186 0.000 1.074 107 L CA 2.093 57.000 54.840 0.111 0.000 0.745 107 L CB -0.787 41.346 42.059 0.123 0.000 0.898 107 L HN 0.202 nan 8.230 nan 0.000 0.433 108 D N -0.300 120.252 120.400 0.253 0.000 2.133 108 D HA -0.263 4.378 4.640 0.000 0.000 0.195 108 D C 1.879 178.289 176.300 0.184 0.000 0.997 108 D CA 1.574 55.734 54.000 0.266 0.000 0.840 108 D CB 0.243 41.250 40.800 0.344 0.000 0.947 108 D HN 0.493 nan 8.370 nan 0.000 0.452 109 A N 1.029 123.933 122.820 0.139 0.000 1.902 109 A HA 0.019 4.339 4.320 0.000 0.000 0.217 109 A C 2.508 180.131 177.584 0.065 0.000 1.181 109 A CA 2.375 54.466 52.037 0.090 0.000 0.623 109 A CB -0.879 18.154 19.000 0.056 0.000 0.818 109 A HN 0.368 nan 8.150 nan 0.000 0.443 110 A N -0.204 122.656 122.820 0.068 0.000 1.902 110 A HA -0.056 4.264 4.320 0.000 0.000 0.217 110 A C 2.166 179.816 177.584 0.110 0.000 1.181 110 A CA 1.514 53.588 52.037 0.063 0.000 0.623 110 A CB -0.652 18.375 19.000 0.046 0.000 0.818 110 A HN 0.474 nan 8.150 nan 0.000 0.443 111 L N -0.597 120.705 121.223 0.132 0.000 2.079 111 L HA -0.147 4.193 4.340 0.000 0.000 0.210 111 L C 2.659 179.593 176.870 0.107 0.000 1.081 111 L CA 1.060 55.987 54.840 0.144 0.000 0.752 111 L CB -0.724 41.455 42.059 0.201 0.000 0.896 111 L HN 0.494 nan 8.230 nan 0.000 0.433 112 G N -1.289 107.560 108.800 0.082 0.000 2.708 112 G HA2 -0.170 3.790 3.960 0.000 0.000 0.210 112 G HA3 -0.170 3.790 3.960 0.000 0.000 0.210 112 G C 1.399 176.293 174.900 -0.010 0.000 1.141 112 G CA 0.105 45.234 45.100 0.049 0.000 0.788 112 G HN 0.298 nan 8.290 nan 0.000 0.531 113 Q N -0.015 119.716 119.800 -0.116 0.000 2.360 113 Q HA 0.130 4.470 4.340 0.000 0.000 0.202 113 Q C 0.064 175.714 176.000 -0.583 0.000 0.915 113 Q CA 0.438 56.040 55.803 -0.336 0.000 0.943 113 Q CB 0.433 28.829 28.738 -0.569 0.000 1.064 113 Q HN 0.588 nan 8.270 nan 0.000 0.511 114 H N -0.885 118.219 119.070 0.057 0.000 2.960 114 H HA 0.360 4.916 4.556 0.000 0.000 0.338 114 H C -0.623 174.702 175.328 -0.005 0.000 1.261 114 H CA -0.659 55.403 56.048 0.022 0.000 1.136 114 H CB 0.887 30.617 29.762 -0.054 0.000 1.875 114 H HN -0.089 nan 8.280 nan 0.000 0.550 115 Q N 1.390 121.260 119.800 0.116 0.000 2.368 115 Q HA 0.362 4.702 4.340 0.000 0.000 0.256 115 Q C -0.300 175.687 176.000 -0.020 0.000 0.980 115 Q CA -0.499 55.324 55.803 0.034 0.000 0.887 115 Q CB 1.240 29.988 28.738 0.017 0.000 1.221 115 Q HN 0.231 nan 8.270 nan 0.000 0.458 116 I N 2.158 122.696 120.570 -0.052 0.000 2.607 116 I HA 0.425 4.595 4.170 0.000 0.000 0.305 116 I C -0.150 175.858 176.117 -0.182 0.000 0.995 116 I CA -0.612 60.577 61.300 -0.186 0.000 1.148 116 I CB 1.564 39.403 38.000 -0.268 0.000 1.323 116 I HN 0.499 nan 8.210 nan 0.000 0.461 117 K N 4.679 124.896 120.400 -0.304 0.000 2.637 117 K HA 0.324 4.644 4.320 0.000 0.000 0.248 117 K C -1.825 174.562 176.600 -0.356 0.000 0.971 117 K CA -0.436 55.724 56.287 -0.211 0.000 0.858 117 K CB 1.108 33.521 32.500 -0.145 0.000 1.170 117 K HN 0.403 nan 8.250 nan 0.000 0.443 118 W N 2.406 123.515 121.300 -0.319 0.000 2.251 118 W HA 0.252 4.912 4.660 0.000 0.000 0.329 118 W C 0.174 176.248 176.519 -0.741 0.000 1.234 118 W CA -0.137 56.826 57.345 -0.637 0.000 1.228 118 W CB 0.966 29.856 29.460 -0.951 0.000 1.135 118 W HN 0.492 nan 8.180 nan 0.000 0.576 119 E N 2.753 122.627 120.200 -0.544 0.000 2.325 119 E HA 0.215 4.565 4.350 0.000 0.000 0.248 119 E C -1.612 174.784 176.600 -0.340 0.000 0.912 119 E CA -0.692 55.475 56.400 -0.387 0.000 0.782 119 E CB 0.501 30.088 29.700 -0.187 0.000 1.264 119 E HN 0.439 nan 8.360 nan 0.000 0.417 120 W N 5.035 126.395 121.300 0.100 0.000 2.345 120 W HA 0.343 5.003 4.660 0.000 0.000 0.308 120 W C 0.335 176.863 176.519 0.014 0.000 1.273 120 W CA -0.845 56.532 57.345 0.053 0.000 1.243 120 W CB 0.799 30.269 29.460 0.017 0.000 1.260 120 W HN 0.205 nan 8.180 nan 0.000 0.509 121 V N 0.840 120.846 119.914 0.153 0.000 2.975 121 V HA 0.607 4.727 4.120 0.000 0.000 0.318 121 V C -0.527 175.535 176.094 -0.053 0.000 1.077 121 V CA -1.693 60.558 62.300 -0.081 0.000 1.000 121 V CB 1.920 33.451 31.823 -0.487 0.000 1.066 121 V HN 0.547 nan 8.190 nan 0.000 0.452 122 K N 1.738 122.094 120.400 -0.074 0.000 2.507 122 K HA 0.603 4.923 4.320 0.000 0.000 0.253 122 K C 0.177 176.827 176.600 0.085 0.000 0.969 122 K CA 0.471 56.784 56.287 0.043 0.000 0.908 122 K CB 0.730 33.291 32.500 0.101 0.000 1.127 122 K HN 1.943 nan 8.250 nan 0.000 0.437 123 G N 2.360 111.199 108.800 0.064 0.000 2.894 123 G HA2 -0.301 3.659 3.960 0.000 0.000 0.247 123 G HA3 -0.301 3.659 3.960 0.000 0.000 0.247 123 G C 0.488 175.492 174.900 0.173 0.000 1.442 123 G CA -0.166 44.996 45.100 0.103 0.000 0.897 123 G HN 0.747 nan 8.290 nan 0.000 0.550 124 A N 0.020 122.932 122.820 0.154 0.000 2.235 124 A HA 0.607 4.928 4.320 0.000 0.000 0.208 124 A C 1.969 179.666 177.584 0.188 0.000 1.172 124 A CA 1.722 53.862 52.037 0.171 0.000 0.786 124 A CB -0.490 18.567 19.000 0.095 0.000 0.804 124 A HN 2.545 nan 8.150 nan 0.000 0.479 125 A N 0.148 123.082 122.820 0.190 0.000 2.526 125 A HA 0.425 4.745 4.320 0.000 0.000 0.287 125 A C 1.515 179.067 177.584 -0.053 0.000 1.232 125 A CA 0.605 52.696 52.037 0.091 0.000 0.900 125 A CB -1.434 17.622 19.000 0.094 0.000 1.077 125 A HN 1.939 nan 8.150 nan 0.000 0.535 126 G N 2.342 111.055 108.800 -0.145 0.000 2.147 126 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 126 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 126 G C -0.133 174.412 174.900 -0.592 0.000 1.005 126 G CA 0.692 45.594 45.100 -0.331 0.000 0.713 126 G HN 1.241 nan 8.290 nan 0.000 0.515 127 H N -1.095 117.982 119.070 0.012 0.000 2.429 127 H HA 0.361 4.917 4.556 0.000 0.000 0.231 127 H C -1.700 173.597 175.328 -0.052 0.000 1.416 127 H CA -1.410 54.639 56.048 0.002 0.000 1.443 127 H CB 1.221 31.018 29.762 0.058 0.000 1.591 127 H HN 0.159 nan 8.280 nan 0.000 0.507 128 P HA -0.188 nan 4.420 nan 0.000 0.215 128 P C 1.061 178.283 177.300 -0.130 0.000 1.153 128 P CA 1.289 64.343 63.100 -0.077 0.000 0.853 128 P CB 0.553 32.193 31.700 -0.100 0.000 0.788 129 E N -0.573 119.451 120.200 -0.295 0.000 2.047 129 E HA -0.165 4.185 4.350 0.000 0.000 0.191 129 E C 1.798 178.280 176.600 -0.197 0.000 0.987 129 E CA 1.307 57.437 56.400 -0.450 0.000 0.799 129 E CB -1.046 27.844 29.700 -1.349 0.000 0.752 129 E HN 0.290 nan 8.360 nan 0.000 0.449 130 N N 0.517 119.176 118.700 -0.068 0.000 2.166 130 N HA -0.170 4.570 4.740 0.000 0.000 0.186 130 N C 1.614 177.167 175.510 0.072 0.000 1.019 130 N CA 1.246 54.355 53.050 0.098 0.000 0.856 130 N CB -0.050 38.530 38.487 0.155 0.000 0.993 130 N HN 0.249 nan 8.380 nan 0.000 0.426 131 E N 0.858 121.086 120.200 0.046 0.000 2.106 131 E HA -0.094 4.256 4.350 0.000 0.000 0.192 131 E C 1.762 178.377 176.600 0.025 0.000 0.984 131 E CA 0.751 57.175 56.400 0.041 0.000 0.806 131 E CB 0.157 29.876 29.700 0.032 0.000 0.750 131 E HN 0.276 nan 8.360 nan 0.000 0.458 132 R N -0.256 120.244 120.500 0.000 0.000 2.092 132 R HA -0.098 4.242 4.340 0.000 0.000 0.231 132 R C 2.483 178.802 176.300 0.032 0.000 1.119 132 R CA 1.273 57.373 56.100 0.000 0.000 0.970 132 R CB -0.383 29.901 30.300 -0.028 0.000 0.864 132 R HN 0.349 nan 8.270 nan 0.000 0.440 133 C N 0.391 119.727 119.300 0.060 0.000 2.440 133 C HA -0.089 4.371 4.460 0.000 0.000 0.278 133 C C 2.324 177.371 174.990 0.094 0.000 1.295 133 C CA 0.617 59.698 59.018 0.105 0.000 1.738 133 C CB -0.739 27.095 27.740 0.156 0.000 1.987 133 C HN 0.511 nan 8.230 nan 0.000 0.492 134 D N 0.717 121.164 120.400 0.080 0.000 2.144 134 D HA -0.130 4.510 4.640 0.000 0.000 0.199 134 D C 2.032 178.361 176.300 0.049 0.000 0.984 134 D CA 1.396 55.437 54.000 0.070 0.000 0.834 134 D CB -0.218 40.620 40.800 0.063 0.000 0.955 134 D HN 0.558 nan 8.370 nan 0.000 0.465 135 E N -0.334 119.888 120.200 0.036 0.000 2.047 135 E HA -0.104 4.246 4.350 0.000 0.000 0.191 135 E C 2.419 179.028 176.600 0.015 0.000 0.987 135 E CA 0.606 57.018 56.400 0.020 0.000 0.799 135 E CB -0.083 29.623 29.700 0.011 0.000 0.752 135 E HN 0.307 nan 8.360 nan 0.000 0.449 136 L N 0.613 121.848 121.223 0.021 0.000 2.042 136 L HA -0.235 4.105 4.340 0.000 0.000 0.210 136 L C 2.575 179.443 176.870 -0.003 0.000 1.076 136 L CA 1.098 55.943 54.840 0.008 0.000 0.749 136 L CB -0.524 41.552 42.059 0.028 0.000 0.893 136 L HN 0.179 nan 8.230 nan 0.000 0.432 137 A N 0.129 122.966 122.820 0.028 0.000 1.858 137 A HA -0.215 4.105 4.320 0.000 0.000 0.216 137 A C 2.377 179.967 177.584 0.010 0.000 1.190 137 A CA 1.589 53.643 52.037 0.028 0.000 0.617 137 A CB -0.535 18.515 19.000 0.085 0.000 0.827 137 A HN 0.315 nan 8.150 nan 0.000 0.443 138 R N -0.581 119.929 120.500 0.017 0.000 2.096 138 R HA -0.103 4.237 4.340 0.000 0.000 0.235 138 R C 2.451 178.747 176.300 -0.006 0.000 1.127 138 R CA 1.156 57.262 56.100 0.009 0.000 0.968 138 R CB -0.487 29.822 30.300 0.014 0.000 0.861 138 R HN 0.542 nan 8.270 nan 0.000 0.440 139 A N 1.410 124.222 122.820 -0.014 0.000 1.873 139 A HA -0.088 4.232 4.320 0.000 0.000 0.215 139 A C 2.413 179.973 177.584 -0.041 0.000 1.186 139 A CA 1.600 53.623 52.037 -0.025 0.000 0.616 139 A CB -0.659 18.325 19.000 -0.026 0.000 0.823 139 A HN 0.373 nan 8.150 nan 0.000 0.442 140 A N -0.146 122.638 122.820 -0.059 0.000 1.978 140 A HA 0.123 4.443 4.320 0.000 0.000 0.220 140 A C 2.437 179.979 177.584 -0.069 0.000 1.170 140 A CA 2.089 54.071 52.037 -0.092 0.000 0.636 140 A CB -0.938 17.967 19.000 -0.158 0.000 0.810 140 A HN 1.115 nan 8.150 nan 0.000 0.448 141 A N -1.511 121.287 122.820 -0.037 0.000 2.019 141 A HA -0.059 4.261 4.320 0.000 0.000 0.219 141 A C 2.060 179.631 177.584 -0.022 0.000 1.164 141 A CA 1.983 54.010 52.037 -0.016 0.000 0.644 141 A CB -0.417 18.584 19.000 0.002 0.000 0.805 141 A HN 0.452 nan 8.150 nan 0.000 0.449 142 M N -0.238 119.347 119.600 -0.026 0.000 2.132 142 M HA -0.043 4.437 4.480 0.000 0.000 0.263 142 M C 0.010 176.292 176.300 -0.030 0.000 1.065 142 M CA 1.398 56.684 55.300 -0.024 0.000 1.122 142 M CB -0.333 32.254 32.600 -0.022 0.000 1.365 142 M HN 0.392 nan 8.290 nan 0.000 0.411 143 N N -0.009 118.666 118.700 -0.042 0.000 2.818 143 N HA 0.249 4.989 4.740 0.000 0.000 0.301 143 N C -2.606 172.864 175.510 -0.066 0.000 1.821 143 N CA -1.120 51.902 53.050 -0.047 0.000 0.930 143 N CB 0.342 38.802 38.487 -0.046 0.000 1.263 143 N HN 0.165 nan 8.380 nan 0.000 0.487 144 P HA 0.002 nan 4.420 nan 0.000 0.267 144 P C 0.353 177.591 177.300 -0.104 0.000 1.200 144 P CA 0.293 63.336 63.100 -0.095 0.000 0.772 144 P CB 1.123 32.790 31.700 -0.055 0.000 0.855 145 T N -1.406 113.053 114.554 -0.158 0.000 3.130 145 T HA 0.334 4.684 4.350 0.000 0.000 0.288 145 T C 0.345 174.953 174.700 -0.153 0.000 0.936 145 T CA -0.194 61.828 62.100 -0.130 0.000 0.897 145 T CB -0.186 68.611 68.868 -0.119 0.000 1.178 145 T HN 0.215 nan 8.240 nan 0.000 0.543 146 L N 0.879 121.954 121.223 -0.246 0.000 2.309 146 L HA 0.686 5.026 4.340 0.000 0.000 0.261 146 L C -0.586 176.264 176.870 -0.033 0.000 1.021 146 L CA -1.143 53.559 54.840 -0.229 0.000 0.823 146 L CB 2.527 44.257 42.059 -0.549 0.000 1.366 146 L HN 0.151 nan 8.230 nan 0.000 0.423 147 E N 0.779 121.047 120.200 0.113 0.000 2.151 147 E HA 0.086 4.436 4.350 0.000 0.000 0.275 147 E C -1.173 175.623 176.600 0.327 0.000 0.936 147 E CA -0.645 55.870 56.400 0.191 0.000 0.777 147 E CB 1.418 31.182 29.700 0.106 0.000 1.108 147 E HN 0.449 nan 8.360 nan 0.000 0.401 148 D N 4.030 124.608 120.400 0.297 0.000 2.551 148 D HA -0.017 4.623 4.640 0.000 0.000 0.223 148 D C 1.040 177.407 176.300 0.113 0.000 1.144 148 D CA 0.180 54.256 54.000 0.126 0.000 1.025 148 D CB 0.240 41.012 40.800 -0.047 0.000 1.085 148 D HN 0.562 nan 8.370 nan 0.000 0.506 149 T N 1.046 115.666 114.554 0.109 0.000 2.760 149 T HA -0.170 4.180 4.350 0.000 0.000 0.269 149 T C 1.683 176.414 174.700 0.053 0.000 1.047 149 T CA 1.950 64.096 62.100 0.077 0.000 1.139 149 T CB -0.165 68.739 68.868 0.061 0.000 0.855 149 T HN 0.428 nan 8.240 nan 0.000 0.471 150 G N -1.156 107.667 108.800 0.037 0.000 2.813 150 G HA2 0.066 4.026 3.960 0.000 0.000 0.209 150 G HA3 0.066 4.026 3.960 0.000 0.000 0.209 150 G C 0.283 175.194 174.900 0.017 0.000 1.150 150 G CA -0.294 44.811 45.100 0.008 0.000 0.785 150 G HN 0.674 nan 8.290 nan 0.000 0.535 151 Y N 2.141 122.413 120.300 -0.045 0.000 2.569 151 Y HA 0.367 4.917 4.550 0.000 0.000 0.332 151 Y C 0.366 176.249 175.900 -0.028 0.000 1.120 151 Y CA -0.114 57.961 58.100 -0.042 0.000 1.416 151 Y CB 0.294 38.730 38.460 -0.040 0.000 1.210 151 Y HN 0.152 nan 8.280 nan 0.000 0.528 152 Q N 4.142 123.507 119.800 -0.725 0.000 2.496 152 Q HA 0.770 5.110 4.340 0.000 0.000 0.286 152 Q C -1.355 174.235 176.000 -0.683 0.000 1.103 152 Q CA -1.218 54.245 55.803 -0.566 0.000 0.813 152 Q CB 2.763 31.338 28.738 -0.271 0.000 1.444 152 Q HN 0.542 nan 8.270 nan 0.000 0.443 153 V N 0.000 119.683 119.914 -0.385 0.000 2.409 153 V HA 0.000 4.120 4.120 0.000 0.000 0.244 153 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 153 V CB 0.000 31.732 31.823 -0.151 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556