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_D DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VXXXXGHPEN 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 L N 3.023 124.270 121.223 0.039 0.000 0.699 2 L HA -0.111 4.229 4.340 0.000 0.000 0.365 2 L C -0.976 175.919 176.870 0.041 0.000 1.004 2 L CA 0.198 55.060 54.840 0.037 0.000 1.219 2 L CB -0.467 41.616 42.059 0.040 0.000 0.401 2 L HN 0.388 nan 8.230 nan 0.000 0.241 3 K N 3.129 123.530 120.400 0.001 0.000 2.368 3 K HA 0.199 4.519 4.320 0.000 0.000 0.282 3 K C -0.076 176.536 176.600 0.021 0.000 1.035 3 K CA -0.322 55.961 56.287 -0.007 0.000 0.973 3 K CB 1.076 33.339 32.500 -0.395 0.000 0.957 3 K HN 0.429 nan 8.250 nan 0.000 0.474 4 Q N 2.993 122.881 119.800 0.148 0.000 2.368 4 Q HA 0.258 4.598 4.340 0.000 0.000 0.256 4 Q C -1.255 174.823 176.000 0.130 0.000 0.980 4 Q CA -0.585 55.267 55.803 0.080 0.000 0.887 4 Q CB 1.133 29.907 28.738 0.061 0.000 1.221 4 Q HN 0.360 nan 8.270 nan 0.000 0.458 5 V N 3.652 123.573 119.914 0.011 0.000 2.667 5 V HA 0.361 4.481 4.120 0.000 0.000 0.308 5 V C -0.359 175.677 176.094 -0.095 0.000 1.048 5 V CA -0.757 61.548 62.300 0.008 0.000 0.928 5 V CB 1.911 33.687 31.823 -0.078 0.000 1.004 5 V HN 0.805 nan 8.190 nan 0.000 0.444 6 E N 3.338 123.485 120.200 -0.088 0.000 2.197 6 E HA 0.595 4.945 4.350 0.000 0.000 0.281 6 E C -1.148 175.247 176.600 -0.341 0.000 0.995 6 E CA -0.344 55.897 56.400 -0.264 0.000 0.808 6 E CB 1.937 31.524 29.700 -0.187 0.000 1.093 6 E HN 0.485 nan 8.360 nan 0.000 0.394 7 I N 3.793 124.040 120.570 -0.539 0.000 2.466 7 I HA 0.321 4.491 4.170 0.000 0.000 0.289 7 I C -1.135 174.665 176.117 -0.528 0.000 1.026 7 I CA -0.669 60.400 61.300 -0.385 0.000 1.078 7 I CB 0.970 38.800 38.000 -0.284 0.000 1.249 7 I HN 0.396 nan 8.210 nan 0.000 0.429 8 F N 3.818 123.780 119.950 0.020 0.000 2.482 8 F HA 0.644 5.171 4.527 0.000 0.000 0.331 8 F C 0.457 176.305 175.800 0.080 0.000 1.115 8 F CA -0.533 57.497 58.000 0.051 0.000 0.955 8 F CB 2.240 41.278 39.000 0.064 0.000 1.136 8 F HN 0.351 nan 8.300 nan 0.000 0.452 9 T N -0.529 114.178 114.554 0.255 0.000 2.868 9 T HA 0.732 5.082 4.350 0.000 0.000 0.306 9 T C -1.767 173.062 174.700 0.216 0.000 1.224 9 T CA -0.644 61.584 62.100 0.214 0.000 1.012 9 T CB 2.733 71.691 68.868 0.150 0.000 1.221 9 T HN 0.542 nan 8.240 nan 0.000 0.499 10 D N -1.123 119.401 120.400 0.206 0.000 2.783 10 D HA 0.525 5.165 4.640 0.000 0.000 0.253 10 D C -0.927 175.488 176.300 0.191 0.000 1.206 10 D CA -0.172 53.940 54.000 0.188 0.000 0.740 10 D CB 1.851 42.752 40.800 0.168 0.000 1.313 10 D HN 1.083 nan 8.370 nan 0.000 0.427 11 G N -0.265 108.632 108.800 0.162 0.000 2.519 11 G HA2 0.569 4.529 3.960 0.000 0.000 0.307 11 G HA3 0.569 4.529 3.960 0.000 0.000 0.307 11 G C -1.364 173.602 174.900 0.111 0.000 1.266 11 G CA -0.462 44.732 45.100 0.156 0.000 0.970 11 G HN 0.244 nan 8.290 nan 0.000 0.481 12 S N -0.711 115.046 115.700 0.095 0.000 2.614 12 S HA 0.579 5.049 4.470 0.000 0.000 0.288 12 S C -1.165 173.461 174.600 0.043 0.000 1.137 12 S CA -0.627 57.609 58.200 0.062 0.000 0.992 12 S CB 1.013 64.246 63.200 0.056 0.000 1.026 12 S HN 1.106 nan 8.310 nan 0.000 0.486 13 C N 6.346 125.659 119.300 0.021 0.000 2.609 13 C HA 0.579 5.039 4.460 0.000 0.000 0.313 13 C C -0.808 174.178 174.990 -0.005 0.000 1.175 13 C CA -0.806 58.211 59.018 -0.001 0.000 1.434 13 C CB 0.358 28.080 27.740 -0.029 0.000 2.005 13 C HN 0.935 nan 8.230 nan 0.000 0.471 14 L N 7.097 128.315 121.223 -0.009 0.000 2.375 14 L HA 0.522 4.862 4.340 0.000 0.000 0.276 14 L C 1.106 177.968 176.870 -0.014 0.000 1.162 14 L CA 1.120 55.956 54.840 -0.007 0.000 0.991 14 L CB -0.574 41.483 42.059 -0.003 0.000 1.315 14 L HN 1.195 nan 8.230 nan 0.000 0.431 15 G N 2.919 111.711 108.800 -0.012 0.000 2.685 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.387 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.387 15 G C -0.784 174.100 174.900 -0.027 0.000 1.324 15 G CA -0.451 44.641 45.100 -0.013 0.000 0.878 15 G HN 0.717 nan 8.290 nan 0.000 0.527 16 N N 1.082 119.772 118.700 -0.017 0.000 2.609 16 N HA 0.610 5.350 4.740 0.000 0.000 0.268 16 N C -0.764 174.755 175.510 0.016 0.000 1.106 16 N CA -0.365 52.675 53.050 -0.017 0.000 0.823 16 N CB 1.522 40.006 38.487 -0.005 0.000 1.263 16 N HN 0.681 nan 8.380 nan 0.000 0.533 17 P HA 0.745 nan 4.420 nan 0.000 0.343 17 P C -0.120 177.126 177.300 -0.091 0.000 1.358 17 P CA -0.210 62.824 63.100 -0.111 0.000 0.802 17 P CB 0.175 31.758 31.700 -0.194 0.000 1.886 18 G N -1.816 106.907 108.800 -0.128 0.000 2.326 18 G HA2 0.183 4.143 3.960 0.000 0.000 0.413 18 G HA3 0.183 4.143 3.960 0.000 0.000 0.413 18 G C -3.426 171.433 174.900 -0.068 0.000 1.444 18 G CA -1.004 44.056 45.100 -0.067 0.000 1.002 18 G HN 0.331 nan 8.290 nan 0.000 0.649 19 P HA 0.421 nan 4.420 nan 0.000 0.264 19 P C 0.612 177.914 177.300 0.002 0.000 1.183 19 P CA 1.167 64.264 63.100 -0.005 0.000 0.763 19 P CB 1.082 32.783 31.700 0.001 0.000 0.807 20 G N 0.930 109.754 108.800 0.039 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 -1.179 173.800 174.900 0.132 0.000 1.416 20 G CA -0.669 44.465 45.100 0.057 0.000 0.829 20 G HN 0.668 nan 8.290 nan 0.000 0.480 21 G N -1.674 107.202 108.800 0.127 0.000 2.623 21 G HA2 0.728 4.688 3.960 0.000 0.000 0.290 21 G HA3 0.728 4.688 3.960 0.000 0.000 0.290 21 G C -1.687 173.321 174.900 0.179 0.000 1.437 21 G CA -0.411 44.771 45.100 0.137 0.000 0.798 21 G HN 1.469 nan 8.290 nan 0.000 0.488 22 Y N -1.468 118.920 120.300 0.146 0.000 2.576 22 Y HA 0.869 5.419 4.550 0.000 0.000 0.346 22 Y C 0.013 175.987 175.900 0.123 0.000 1.018 22 Y CA -1.611 56.563 58.100 0.124 0.000 1.050 22 Y CB 1.928 40.466 38.460 0.130 0.000 1.280 22 Y HN 0.948 nan 8.280 nan 0.000 0.474 23 G N 0.439 109.460 108.800 0.368 0.000 2.687 23 G HA2 0.735 4.695 3.960 0.000 0.000 0.301 23 G HA3 0.735 4.695 3.960 0.000 0.000 0.301 23 G C -1.996 173.111 174.900 0.345 0.000 1.416 23 G CA -0.649 44.615 45.100 0.273 0.000 1.005 23 G HN 1.176 nan 8.290 nan 0.000 0.509 24 A N 2.058 125.100 122.820 0.370 0.000 2.427 24 A HA 0.818 5.138 4.320 0.000 0.000 0.298 24 A C -0.991 176.796 177.584 0.339 0.000 1.036 24 A CA -0.516 51.725 52.037 0.340 0.000 0.701 24 A CB 1.155 20.350 19.000 0.325 0.000 1.250 24 A HN 0.687 nan 8.150 nan 0.000 0.412 25 I N 2.495 123.251 120.570 0.309 0.000 2.436 25 I HA 0.394 4.564 4.170 0.000 0.000 0.289 25 I C -1.267 175.034 176.117 0.307 0.000 1.010 25 I CA -0.620 60.856 61.300 0.294 0.000 1.098 25 I CB 1.861 40.021 38.000 0.267 0.000 1.266 25 I HN 0.461 nan 8.210 nan 0.000 0.434 26 L N 6.884 128.255 121.223 0.248 0.000 2.322 26 L HA 0.580 4.920 4.340 0.000 0.000 0.281 26 L C -0.102 176.873 176.870 0.174 0.000 1.014 26 L CA -0.321 54.624 54.840 0.175 0.000 0.815 26 L CB 1.362 43.526 42.059 0.175 0.000 1.247 26 L HN 0.441 nan 8.230 nan 0.000 0.421 27 R N 2.555 123.150 120.500 0.158 0.000 2.513 27 R HA 0.425 4.765 4.340 0.000 0.000 0.301 27 R C -1.894 174.514 176.300 0.181 0.000 0.968 27 R CA -0.798 55.402 56.100 0.166 0.000 0.872 27 R CB 2.158 32.581 30.300 0.206 0.000 1.177 27 R HN 0.658 nan 8.270 nan 0.000 0.444 28 Y N 2.837 123.151 120.300 0.024 0.000 2.331 28 Y HA 0.221 4.771 4.550 0.000 0.000 0.326 28 Y C -0.108 175.797 175.900 0.008 0.000 1.020 28 Y CA -0.588 57.516 58.100 0.007 0.000 1.136 28 Y CB 1.130 39.592 38.460 0.003 0.000 1.157 28 Y HN 0.700 nan 8.280 nan 0.000 0.444 29 R N 4.670 124.839 120.500 -0.551 0.000 3.322 29 R HA -0.279 4.061 4.340 0.000 0.000 0.253 29 R C 1.073 177.240 176.300 -0.220 0.000 0.987 29 R CA 1.195 57.011 56.100 -0.473 0.000 0.666 29 R CB -1.756 28.104 30.300 -0.733 0.000 1.072 29 R HN 1.362 nan 8.270 nan 0.000 0.447 30 G N -0.722 108.010 108.800 -0.113 0.000 2.417 30 G HA2 -0.385 3.575 3.960 0.000 0.000 0.233 30 G HA3 -0.385 3.575 3.960 0.000 0.000 0.233 30 G C 0.300 175.189 174.900 -0.018 0.000 1.103 30 G CA 0.368 45.436 45.100 -0.053 0.000 0.647 30 G HN 0.310 nan 8.290 nan 0.000 0.512 31 R N 1.713 122.205 120.500 -0.013 0.000 2.756 31 R HA 0.534 4.875 4.340 0.000 0.000 0.264 31 R C 0.310 176.647 176.300 0.061 0.000 1.026 31 R CA 0.391 56.511 56.100 0.033 0.000 1.121 31 R CB 0.263 30.609 30.300 0.076 0.000 0.999 31 R HN 0.694 nan 8.270 nan 0.000 0.449 32 E N 0.634 120.863 120.200 0.049 0.000 2.356 32 E HA 0.375 4.725 4.350 0.000 0.000 0.275 32 E C -1.162 175.452 176.600 0.023 0.000 0.904 32 E CA -0.609 55.823 56.400 0.054 0.000 0.757 32 E CB 2.106 31.828 29.700 0.037 0.000 1.232 32 E HN 0.263 nan 8.360 nan 0.000 0.442 33 K N 1.292 121.708 120.400 0.027 0.000 2.468 33 K HA 0.500 4.820 4.320 0.000 0.000 0.252 33 K C -1.379 175.153 176.600 -0.113 0.000 0.932 33 K CA -0.688 55.552 56.287 -0.079 0.000 0.794 33 K CB 2.426 34.910 32.500 -0.028 0.000 1.241 33 K HN 0.352 nan 8.250 nan 0.000 0.428 34 T N 1.860 116.224 114.554 -0.317 0.000 2.893 34 T HA 0.660 5.010 4.350 0.000 0.000 0.291 34 T C -1.208 173.184 174.700 -0.513 0.000 1.028 34 T CA -0.569 61.404 62.100 -0.211 0.000 0.995 34 T CB 0.626 69.439 68.868 -0.091 0.000 1.051 34 T HN 0.273 nan 8.240 nan 0.000 0.470 35 F N 0.693 120.711 119.950 0.113 0.000 2.588 35 F HA 0.745 5.272 4.527 0.000 0.000 0.310 35 F C 0.322 176.204 175.800 0.135 0.000 1.082 35 F CA -0.703 57.390 58.000 0.155 0.000 0.929 35 F CB 2.493 41.640 39.000 0.245 0.000 1.254 35 F HN 0.513 nan 8.300 nan 0.000 0.455 36 S N 1.240 117.024 115.700 0.140 0.000 2.558 36 S HA 0.890 5.360 4.470 0.000 0.000 0.277 36 S C -1.831 172.470 174.600 -0.498 0.000 1.143 36 S CA -0.286 57.740 58.200 -0.291 0.000 0.865 36 S CB 1.521 64.639 63.200 -0.136 0.000 1.102 36 S HN 1.253 nan 8.310 nan 0.000 0.454 37 A N 1.700 123.995 122.820 -0.876 0.000 2.582 37 A HA 0.782 5.102 4.320 0.000 0.000 0.297 37 A C -0.380 176.970 177.584 -0.390 0.000 1.059 37 A CA -0.157 51.561 52.037 -0.533 0.000 0.705 37 A CB 0.997 19.776 19.000 -0.369 0.000 1.279 37 A HN 1.313 nan 8.150 nan 0.000 0.404 38 G N 0.253 108.874 108.800 -0.299 0.000 2.461 38 G HA2 0.616 4.576 3.960 0.000 0.000 0.323 38 G HA3 0.616 4.576 3.960 0.000 0.000 0.323 38 G C -1.381 173.371 174.900 -0.246 0.000 1.229 38 G CA -0.364 44.651 45.100 -0.140 0.000 0.941 38 G HN 0.496 nan 8.290 nan 0.000 0.477 39 Y N 0.666 120.959 120.300 -0.012 0.000 2.409 39 Y HA 0.320 4.870 4.550 0.000 0.000 0.339 39 Y C 1.995 177.882 175.900 -0.021 0.000 1.033 39 Y CA -0.352 57.747 58.100 -0.002 0.000 1.094 39 Y CB 2.148 40.615 38.460 0.012 0.000 1.210 39 Y HN 0.699 nan 8.280 nan 0.000 0.456 40 T N -0.650 113.968 114.554 0.106 0.000 2.684 40 T HA -0.173 4.177 4.350 0.000 0.000 0.267 40 T C 0.727 175.451 174.700 0.040 0.000 1.036 40 T CA 1.174 63.307 62.100 0.056 0.000 1.148 40 T CB 0.010 68.907 68.868 0.048 0.000 0.863 40 T HN 0.547 nan 8.240 nan 0.000 0.436 41 R N 0.279 120.803 120.500 0.040 0.000 2.500 41 R HA 0.541 4.881 4.340 0.000 0.000 0.299 41 R C -1.165 174.964 176.300 -0.286 0.000 1.038 41 R CA -0.204 55.853 56.100 -0.072 0.000 0.903 41 R CB 1.909 32.228 30.300 0.033 0.000 1.177 41 R HN 0.312 nan 8.270 nan 0.000 0.455 42 T N 0.717 115.001 114.554 -0.450 0.000 2.649 42 T HA 0.465 4.815 4.350 0.000 0.000 0.305 42 T C -1.278 173.119 174.700 -0.504 0.000 1.409 42 T CA -0.146 61.587 62.100 -0.612 0.000 1.021 42 T CB 1.351 70.045 68.868 -0.290 0.000 1.726 42 T HN 0.625 nan 8.240 nan 0.000 0.475 43 T N -0.396 113.961 114.554 -0.328 0.000 2.907 43 T HA 0.448 4.799 4.350 0.000 0.000 0.290 43 T C 0.877 175.510 174.700 -0.112 0.000 1.066 43 T CA -0.374 61.612 62.100 -0.189 0.000 1.012 43 T CB 1.554 70.344 68.868 -0.130 0.000 1.184 43 T HN 0.586 nan 8.240 nan 0.000 0.522 44 N N 0.906 119.560 118.700 -0.076 0.000 2.084 44 N HA -0.143 4.597 4.740 0.000 0.000 0.190 44 N C 1.550 177.040 175.510 -0.033 0.000 1.030 44 N CA 2.150 55.179 53.050 -0.034 0.000 0.849 44 N CB -0.534 37.942 38.487 -0.017 0.000 1.012 44 N HN 0.680 nan 8.380 nan 0.000 0.423 45 N N -0.383 118.253 118.700 -0.107 0.000 2.069 45 N HA -0.127 4.613 4.740 0.000 0.000 0.191 45 N C 1.670 177.173 175.510 -0.011 0.000 1.031 45 N CA 0.963 53.928 53.050 -0.142 0.000 0.852 45 N CB -0.107 38.017 38.487 -0.605 0.000 1.018 45 N HN 0.299 nan 8.380 nan 0.000 0.423 46 R N 0.132 120.594 120.500 -0.063 0.000 2.120 46 R HA 0.007 4.347 4.340 0.000 0.000 0.234 46 R C 2.013 178.252 176.300 -0.102 0.000 1.123 46 R CA 0.922 56.971 56.100 -0.085 0.000 0.975 46 R CB -0.056 30.177 30.300 -0.110 0.000 0.866 46 R HN 0.263 nan 8.270 nan 0.000 0.446 47 M N 0.476 120.042 119.600 -0.057 0.000 2.200 47 M HA -0.083 4.397 4.480 0.000 0.000 0.265 47 M C 1.747 178.079 176.300 0.053 0.000 1.066 47 M CA 1.541 56.849 55.300 0.014 0.000 1.127 47 M CB -0.531 32.110 32.600 0.069 0.000 1.379 47 M HN 0.143 nan 8.290 nan 0.000 0.420 48 E N 0.172 120.410 120.200 0.064 0.000 2.077 48 E HA -0.141 4.209 4.350 0.000 0.000 0.193 48 E C 2.187 178.814 176.600 0.044 0.000 0.989 48 E CA 0.947 57.409 56.400 0.103 0.000 0.800 48 E CB -0.135 29.666 29.700 0.170 0.000 0.746 48 E HN 0.434 nan 8.360 nan 0.000 0.452 49 L N 0.165 121.365 121.223 -0.038 0.000 2.027 49 L HA -0.171 4.169 4.340 0.000 0.000 0.206 49 L C 2.632 179.411 176.870 -0.152 0.000 1.074 49 L CA 0.774 55.518 54.840 -0.160 0.000 0.745 49 L CB -0.259 41.598 42.059 -0.337 0.000 0.898 49 L HN 0.213 nan 8.230 nan 0.000 0.433 50 M N 0.139 119.630 119.600 -0.181 0.000 2.149 50 M HA -0.195 4.285 4.480 0.000 0.000 0.261 50 M C 2.234 178.268 176.300 -0.443 0.000 1.064 50 M CA 2.010 57.136 55.300 -0.290 0.000 1.102 50 M CB -0.478 31.951 32.600 -0.285 0.000 1.369 50 M HN 0.222 nan 8.290 nan 0.000 0.408 51 A N -0.493 122.158 122.820 -0.282 0.000 1.883 51 A HA -0.011 4.309 4.320 0.000 0.000 0.217 51 A C 2.361 179.856 177.584 -0.148 0.000 1.186 51 A CA 2.217 54.130 52.037 -0.207 0.000 0.624 51 A CB -1.422 17.628 19.000 0.082 0.000 0.822 51 A HN 0.624 nan 8.150 nan 0.000 0.444 52 A N -0.115 122.665 122.820 -0.066 0.000 1.873 52 A HA -0.039 4.281 4.320 0.000 0.000 0.215 52 A C 2.135 179.662 177.584 -0.096 0.000 1.186 52 A CA 1.413 53.432 52.037 -0.030 0.000 0.616 52 A CB -0.638 18.430 19.000 0.113 0.000 0.823 52 A HN 0.485 nan 8.150 nan 0.000 0.442 53 I N -0.298 120.201 120.570 -0.118 0.000 2.118 53 I HA -0.274 3.896 4.170 0.000 0.000 0.241 53 I C 2.388 178.393 176.117 -0.187 0.000 1.070 53 I CA 1.582 62.808 61.300 -0.124 0.000 1.327 53 I CB -0.479 37.440 38.000 -0.136 0.000 1.034 53 I HN 0.165 nan 8.210 nan 0.000 0.405 54 V N 0.974 120.712 119.914 -0.293 0.000 2.343 54 V HA -0.303 3.817 4.120 0.000 0.000 0.247 54 V C 2.685 178.516 176.094 -0.439 0.000 1.051 54 V CA 2.028 64.113 62.300 -0.359 0.000 1.036 54 V CB -1.032 30.511 31.823 -0.467 0.000 0.654 54 V HN 0.520 nan 8.190 nan 0.000 0.451 55 A N -0.422 122.188 122.820 -0.351 0.000 1.902 55 A HA -0.138 4.182 4.320 0.000 0.000 0.217 55 A C 2.221 179.642 177.584 -0.271 0.000 1.181 55 A CA 1.731 53.579 52.037 -0.314 0.000 0.623 55 A CB -0.492 18.426 19.000 -0.137 0.000 0.818 55 A HN 0.496 nan 8.150 nan 0.000 0.443 56 L N -0.777 120.317 121.223 -0.214 0.000 2.056 56 L HA -0.158 4.182 4.340 0.000 0.000 0.207 56 L C 2.485 179.291 176.870 -0.107 0.000 1.078 56 L CA 1.404 56.137 54.840 -0.179 0.000 0.749 56 L CB -0.523 41.480 42.059 -0.093 0.000 0.901 56 L HN 0.465 nan 8.230 nan 0.000 0.433 57 E N 0.135 120.265 120.200 -0.117 0.000 2.268 57 E HA -0.162 4.188 4.350 0.000 0.000 0.195 57 E C 2.167 178.705 176.600 -0.102 0.000 0.995 57 E CA 0.826 57.180 56.400 -0.077 0.000 0.836 57 E CB -0.075 29.572 29.700 -0.089 0.000 0.763 57 E HN 0.479 nan 8.360 nan 0.000 0.491 58 A N 1.134 123.833 122.820 -0.202 0.000 2.067 58 A HA -0.047 4.273 4.320 0.000 0.000 0.219 58 A C 1.155 178.707 177.584 -0.053 0.000 1.158 58 A CA 0.410 52.348 52.037 -0.165 0.000 0.661 58 A CB -0.318 18.474 19.000 -0.346 0.000 0.801 58 A HN 0.091 nan 8.150 nan 0.000 0.452 59 L N 1.014 122.198 121.223 -0.065 0.000 2.360 59 L HA 0.103 4.443 4.340 0.000 0.000 0.276 59 L C 1.633 178.525 176.870 0.037 0.000 1.121 59 L CA -0.582 54.240 54.840 -0.030 0.000 0.845 59 L CB 0.832 42.818 42.059 -0.122 0.000 1.143 59 L HN 0.439 nan 8.230 nan 0.000 0.452 60 K N 3.412 123.813 120.400 0.003 0.000 2.029 60 K HA 0.012 4.332 4.320 0.000 0.000 0.205 60 K C 0.316 176.878 176.600 -0.064 0.000 1.042 60 K CA 0.480 56.752 56.287 -0.024 0.000 0.949 60 K CB -0.014 32.466 32.500 -0.035 0.000 0.740 60 K HN 0.716 nan 8.250 nan 0.000 0.442 61 E N 1.226 121.386 120.200 -0.067 0.000 2.280 61 E HA 0.166 4.516 4.350 0.000 0.000 0.261 61 E C -0.918 175.649 176.600 -0.054 0.000 1.088 61 E CA -0.826 55.488 56.400 -0.144 0.000 0.915 61 E CB 0.425 30.064 29.700 -0.100 0.000 1.141 61 E HN 0.186 nan 8.360 nan 0.000 0.433 62 H N -0.868 118.197 119.070 -0.009 0.000 2.886 62 H HA 0.164 4.720 4.556 0.000 0.000 0.329 62 H C -0.594 174.802 175.328 0.112 0.000 1.044 62 H CA -0.274 55.770 56.048 -0.007 0.000 1.456 62 H CB 0.455 30.180 29.762 -0.062 0.000 1.464 62 H HN 0.352 nan 8.280 nan 0.000 0.573 63 C N 2.384 121.943 119.300 0.431 0.000 3.080 63 C HA 0.252 4.712 4.460 0.000 0.000 0.307 63 C C -0.233 174.816 174.990 0.098 0.000 1.311 63 C CA -1.012 58.103 59.018 0.162 0.000 1.533 63 C CB 1.904 29.642 27.740 -0.003 0.000 1.970 63 C HN 0.780 nan 8.230 nan 0.000 0.467 64 E N 0.880 121.088 120.200 0.012 0.000 2.167 64 E HA 0.502 4.852 4.350 0.000 0.000 0.284 64 E C -1.116 175.433 176.600 -0.086 0.000 1.016 64 E CA -0.137 56.249 56.400 -0.023 0.000 0.817 64 E CB 1.226 30.918 29.700 -0.014 0.000 1.080 64 E HN 0.366 nan 8.360 nan 0.000 0.397 65 V N 5.028 124.856 119.914 -0.143 0.000 2.495 65 V HA 0.354 4.474 4.120 0.000 0.000 0.298 65 V C -0.181 175.738 176.094 -0.291 0.000 1.031 65 V CA -0.689 61.467 62.300 -0.240 0.000 0.871 65 V CB 1.575 33.197 31.823 -0.334 0.000 0.988 65 V HN 0.603 nan 8.190 nan 0.000 0.432 66 I N 5.616 126.006 120.570 -0.301 0.000 2.388 66 I HA 0.379 4.549 4.170 0.000 0.000 0.281 66 I C -0.395 175.452 176.117 -0.450 0.000 1.046 66 I CA -0.119 60.981 61.300 -0.333 0.000 1.187 66 I CB 1.121 38.972 38.000 -0.249 0.000 1.351 66 I HN 0.387 nan 8.210 nan 0.000 0.472 67 L N 5.474 126.357 121.223 -0.567 0.000 2.257 67 L HA 0.407 4.747 4.340 0.000 0.000 0.290 67 L C 0.147 176.758 176.870 -0.432 0.000 1.044 67 L CA 0.024 54.503 54.840 -0.602 0.000 0.810 67 L CB 1.263 42.743 42.059 -0.965 0.000 1.193 67 L HN 0.509 nan 8.230 nan 0.000 0.425 68 S N 3.306 118.819 115.700 -0.312 0.000 2.449 68 S HA 0.675 5.145 4.470 0.000 0.000 0.310 68 S C -0.569 174.099 174.600 0.113 0.000 1.096 68 S CA -0.282 57.864 58.200 -0.091 0.000 1.095 68 S CB 1.200 64.374 63.200 -0.044 0.000 1.007 68 S HN 0.722 nan 8.310 nan 0.000 0.474 69 T N 2.426 117.109 114.554 0.215 0.000 3.047 69 T HA 0.323 4.673 4.350 0.000 0.000 0.340 69 T C -0.997 173.926 174.700 0.373 0.000 1.421 69 T CA -0.613 61.671 62.100 0.308 0.000 1.090 69 T CB 1.076 70.163 68.868 0.365 0.000 1.292 69 T HN 0.668 nan 8.240 nan 0.000 0.480 70 D N 1.596 122.169 120.400 0.288 0.000 2.340 70 D HA 0.213 4.853 4.640 0.000 0.000 0.217 70 D C 0.738 177.167 176.300 0.216 0.000 1.081 70 D CA -0.207 53.943 54.000 0.249 0.000 0.842 70 D CB 0.290 41.193 40.800 0.172 0.000 0.934 70 D HN 0.312 nan 8.370 nan 0.000 0.511 71 S N 0.516 116.367 115.700 0.251 0.000 2.466 71 S HA -0.050 4.421 4.470 0.000 0.000 0.286 71 S C 1.131 175.809 174.600 0.130 0.000 1.221 71 S CA -0.374 57.950 58.200 0.207 0.000 1.091 71 S CB 0.892 64.240 63.200 0.247 0.000 0.956 71 S HN 0.320 nan 8.310 nan 0.000 0.501 72 Q N 4.211 124.064 119.800 0.089 0.000 2.167 72 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 72 Q C 1.291 177.294 176.000 0.004 0.000 0.970 72 Q CA 1.409 57.200 55.803 -0.020 0.000 0.855 72 Q CB -0.200 28.545 28.738 0.012 0.000 0.911 72 Q HN 0.992 nan 8.270 nan 0.000 0.438 73 Y N 0.286 120.611 120.300 0.043 0.000 2.070 73 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 73 Y C 2.013 178.036 175.900 0.205 0.000 1.148 73 Y CA 1.688 59.889 58.100 0.168 0.000 1.125 73 Y CB -0.663 37.934 38.460 0.229 0.000 0.975 73 Y HN -0.077 nan 8.280 nan 0.000 0.492 74 V N 1.392 121.357 119.914 0.085 0.000 2.332 74 V HA -0.338 3.782 4.120 0.000 0.000 0.248 74 V C 2.613 178.611 176.094 -0.160 0.000 1.055 74 V CA 2.342 64.683 62.300 0.067 0.000 1.038 74 V CB -0.813 31.104 31.823 0.156 0.000 0.651 74 V HN 0.420 nan 8.190 nan 0.000 0.450 75 R N -0.147 120.084 120.500 -0.450 0.000 2.083 75 R HA -0.233 4.107 4.340 0.000 0.000 0.237 75 R C 2.367 178.072 176.300 -0.993 0.000 1.137 75 R CA 2.151 57.473 56.100 -1.296 0.000 0.951 75 R CB -0.276 29.137 30.300 -1.478 0.000 0.851 75 R HN 0.619 nan 8.270 nan 0.000 0.434 76 Q N -0.682 118.635 119.800 -0.804 0.000 2.050 76 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 76 Q C 2.204 177.366 176.000 -1.397 0.000 0.980 76 Q CA 1.498 56.646 55.803 -1.091 0.000 0.840 76 Q CB -0.305 27.738 28.738 -1.160 0.000 0.898 76 Q HN 0.593 nan 8.270 nan 0.000 0.424 77 G N 1.354 109.517 108.800 -1.061 0.000 2.440 77 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 77 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 77 G C 1.415 175.871 174.900 -0.740 0.000 1.154 77 G CA 0.602 45.151 45.100 -0.919 0.000 0.767 77 G HN 0.165 nan 8.290 nan 0.000 0.552 78 I N 1.783 122.069 120.570 -0.472 0.000 2.353 78 I HA -0.070 4.100 4.170 0.000 0.000 0.248 78 I C 2.751 178.647 176.117 -0.367 0.000 1.119 78 I CA 1.952 63.046 61.300 -0.344 0.000 1.417 78 I CB -1.133 36.589 38.000 -0.463 0.000 1.078 78 I HN 0.366 nan 8.210 nan 0.000 0.421 79 T N -3.543 110.719 114.554 -0.486 0.000 3.054 79 T HA 0.200 4.550 4.350 0.000 0.000 0.255 79 T C 1.326 175.753 174.700 -0.455 0.000 1.035 79 T CA -0.044 61.824 62.100 -0.387 0.000 0.941 79 T CB 0.489 69.155 68.868 -0.336 0.000 1.026 79 T HN 0.333 nan 8.240 nan 0.000 0.533 80 Q N -1.317 118.072 119.800 -0.684 0.000 2.384 80 Q HA 0.243 4.584 4.340 0.000 0.000 0.264 80 Q C 0.922 176.549 176.000 -0.622 0.000 0.825 80 Q CA -0.171 55.205 55.803 -0.713 0.000 0.984 80 Q CB 0.628 28.744 28.738 -1.036 0.000 1.183 80 Q HN 0.503 nan 8.270 nan 0.000 0.537 81 W N -0.268 120.571 121.300 -0.769 0.000 3.178 81 W HA 0.254 4.915 4.660 0.000 0.000 0.241 81 W C 1.691 177.393 176.519 -1.362 0.000 1.122 81 W CA -0.568 56.005 57.345 -1.287 0.000 1.595 81 W CB -0.694 27.561 29.460 -2.007 0.000 0.918 81 W HN 0.033 nan 8.180 nan 0.000 0.700 82 I N 1.530 121.613 120.570 -0.811 0.000 2.181 82 I HA -0.381 3.789 4.170 0.000 0.000 0.247 82 I C 2.667 178.601 176.117 -0.305 0.000 1.081 82 I CA 2.492 63.540 61.300 -0.420 0.000 1.340 82 I CB -0.769 37.127 38.000 -0.173 0.000 1.036 82 I HN 0.020 nan 8.210 nan 0.000 0.417 83 H N 0.459 119.330 119.070 -0.332 0.000 2.357 83 H HA -0.112 4.444 4.556 0.000 0.000 0.301 83 H C 2.029 177.205 175.328 -0.253 0.000 1.082 83 H CA 2.228 58.132 56.048 -0.242 0.000 1.342 83 H CB -0.318 29.328 29.762 -0.193 0.000 1.389 83 H HN 0.366 nan 8.280 nan 0.000 0.511 84 N N -0.252 118.100 118.700 -0.580 0.000 2.106 84 N HA -0.155 4.585 4.740 0.000 0.000 0.188 84 N C 1.823 177.119 175.510 -0.357 0.000 1.029 84 N CA 1.137 53.864 53.050 -0.539 0.000 0.848 84 N CB -0.452 37.805 38.487 -0.383 0.000 1.007 84 N HN 0.425 nan 8.380 nan 0.000 0.423 85 W N 2.240 123.287 121.300 -0.422 0.000 2.301 85 W HA -0.135 4.525 4.660 -0.000 0.000 0.325 85 W C 2.262 178.333 176.519 -0.746 0.000 1.250 85 W CA 0.812 57.851 57.345 -0.510 0.000 1.261 85 W CB -1.060 28.062 29.460 -0.563 0.000 1.157 85 W HN 0.165 nan 8.180 nan 0.000 0.473 86 K N 0.000 119.954 120.400 -0.743 0.000 2.044 86 K HA -0.160 4.160 4.320 0.000 0.000 0.210 86 K C 2.257 178.636 176.600 -0.369 0.000 1.049 86 K CA 2.035 57.862 56.287 -0.767 0.000 0.927 86 K CB -0.812 31.402 32.500 -0.476 0.000 0.713 86 K HN 0.043 nan 8.250 nan 0.000 0.443 87 A N 1.588 124.215 122.820 -0.322 0.000 1.948 87 A HA -0.203 4.117 4.320 0.000 0.000 0.220 87 A C 1.815 179.307 177.584 -0.153 0.000 1.177 87 A CA 1.568 53.467 52.037 -0.231 0.000 0.636 87 A CB -0.396 18.399 19.000 -0.341 0.000 0.815 87 A HN 0.278 nan 8.150 nan 0.000 0.449 88 R N -1.447 118.962 120.500 -0.152 0.000 2.334 88 R HA 0.291 4.631 4.340 0.000 0.000 0.220 88 R C 1.001 177.282 176.300 -0.032 0.000 0.917 88 R CA 0.434 56.491 56.100 -0.072 0.000 1.073 88 R CB -0.039 30.237 30.300 -0.040 0.000 1.056 88 R HN 0.659 nan 8.270 nan 0.000 0.506 89 G N 0.940 109.703 108.800 -0.063 0.000 2.198 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 89 G C -0.510 174.523 174.900 0.221 0.000 1.042 89 G CA -0.002 45.139 45.100 0.069 0.000 0.791 89 G HN 0.510 nan 8.290 nan 0.000 0.502 90 W N -2.222 119.100 121.300 0.036 0.000 4.658 90 W HA -0.104 4.556 4.660 -0.000 0.000 0.409 90 W C 0.414 176.873 176.519 -0.100 0.000 1.600 90 W CA 0.599 57.930 57.345 -0.023 0.000 0.847 90 W CB -1.540 27.891 29.460 -0.048 0.000 2.805 90 W HN 0.372 nan 8.180 nan 0.000 1.254 91 K N -0.439 120.000 120.400 0.064 0.000 2.477 91 K HA 0.639 4.959 4.320 0.000 0.000 0.255 91 K C 0.619 177.267 176.600 0.080 0.000 0.952 91 K CA -0.274 56.028 56.287 0.025 0.000 0.826 91 K CB 1.299 33.816 32.500 0.029 0.000 1.331 91 K HN -0.040 nan 8.250 nan 0.000 0.437 92 T N -1.968 112.611 114.554 0.042 0.000 2.833 92 T HA 0.413 4.763 4.350 0.000 0.000 0.312 92 T C 1.492 176.216 174.700 0.041 0.000 1.085 92 T CA 0.128 62.287 62.100 0.098 0.000 0.955 92 T CB 0.440 69.327 68.868 0.032 0.000 1.353 92 T HN 0.457 nan 8.240 nan 0.000 0.544 93 A N 1.810 124.636 122.820 0.011 0.000 1.827 93 A HA -0.088 4.232 4.320 0.000 0.000 0.215 93 A C 1.670 179.248 177.584 -0.010 0.000 1.212 93 A CA 1.793 53.823 52.037 -0.011 0.000 0.624 93 A CB -1.530 17.455 19.000 -0.024 0.000 0.853 93 A HN 0.974 nan 8.150 nan 0.000 0.450 94 D N -0.010 120.382 120.400 -0.014 0.000 2.490 94 D HA 0.001 4.641 4.640 0.000 0.000 0.255 94 D C 0.662 176.956 176.300 -0.011 0.000 1.248 94 D CA 0.675 54.667 54.000 -0.013 0.000 0.887 94 D CB -0.934 39.857 40.800 -0.015 0.000 0.978 94 D HN 0.789 nan 8.370 nan 0.000 0.491 95 K N -1.840 118.556 120.400 -0.007 0.000 3.363 95 K HA -0.353 3.967 4.320 0.000 0.000 0.313 95 K C -0.138 176.455 176.600 -0.013 0.000 1.259 95 K CA 1.257 57.541 56.287 -0.005 0.000 0.942 95 K CB -1.816 30.681 32.500 -0.005 0.000 1.229 95 K HN 0.045 nan 8.250 nan 0.000 0.440 96 K N 1.694 122.083 120.400 -0.019 0.000 2.380 96 K HA 0.192 4.512 4.320 0.000 0.000 0.267 96 K C -2.386 174.186 176.600 -0.046 0.000 0.990 96 K CA -1.763 54.506 56.287 -0.030 0.000 0.946 96 K CB 0.393 32.874 32.500 -0.033 0.000 0.937 96 K HN 0.045 nan 8.250 nan 0.000 0.491 97 P HA -0.046 nan 4.420 nan 0.000 0.269 97 P C -1.009 176.216 177.300 -0.124 0.000 1.209 97 P CA -0.439 62.617 63.100 -0.074 0.000 0.776 97 P CB 0.557 32.222 31.700 -0.059 0.000 0.876 98 V N 0.713 120.500 119.914 -0.211 0.000 2.530 98 V HA 0.301 4.421 4.120 0.000 0.000 0.282 98 V C 0.319 176.289 176.094 -0.206 0.000 1.048 98 V CA -0.813 61.261 62.300 -0.377 0.000 0.997 98 V CB 0.563 31.823 31.823 -0.938 0.000 0.987 98 V HN 0.392 nan 8.190 nan 0.000 0.477 99 K N 4.850 125.190 120.400 -0.101 0.000 2.448 99 K HA 0.073 4.394 4.320 0.000 0.000 0.278 99 K C 0.552 177.262 176.600 0.182 0.000 1.009 99 K CA 0.554 56.872 56.287 0.051 0.000 0.995 99 K CB -0.051 32.521 32.500 0.120 0.000 0.917 99 K HN 0.998 nan 8.250 nan 0.000 0.481 100 N N 1.753 120.533 118.700 0.133 0.000 2.747 100 N HA -0.212 4.528 4.740 0.000 0.000 0.249 100 N C 0.734 176.330 175.510 0.144 0.000 1.107 100 N CA 0.851 53.980 53.050 0.131 0.000 0.707 100 N CB -1.722 36.869 38.487 0.173 0.000 1.054 100 N HN 0.462 nan 8.380 nan 0.000 0.555 101 V N 1.256 121.203 119.914 0.054 0.000 2.453 101 V HA -0.299 3.821 4.120 0.000 0.000 0.252 101 V C 2.271 178.285 176.094 -0.135 0.000 1.068 101 V CA 2.821 65.100 62.300 -0.036 0.000 1.070 101 V CB -0.124 31.624 31.823 -0.125 0.000 0.664 101 V HN 0.514 nan 8.190 nan 0.000 0.461 102 D N -0.400 119.935 120.400 -0.108 0.000 2.117 102 D HA -0.226 4.414 4.640 0.000 0.000 0.197 102 D C 2.033 178.259 176.300 -0.124 0.000 0.987 102 D CA 1.956 55.877 54.000 -0.132 0.000 0.829 102 D CB -0.586 40.161 40.800 -0.089 0.000 0.961 102 D HN 0.520 nan 8.370 nan 0.000 0.460 103 L N -1.376 119.785 121.223 -0.103 0.000 2.095 103 L HA 0.022 4.362 4.340 0.000 0.000 0.204 103 L C 2.715 179.522 176.870 -0.104 0.000 1.080 103 L CA 0.681 55.437 54.840 -0.140 0.000 0.759 103 L CB -0.573 41.361 42.059 -0.208 0.000 0.914 103 L HN 0.037 nan 8.230 nan 0.000 0.439 104 W N 0.692 121.992 121.300 -0.001 0.000 2.363 104 W HA -0.199 4.461 4.660 -0.000 0.000 0.296 104 W C 2.754 179.279 176.519 0.011 0.000 1.212 104 W CA 0.800 58.222 57.345 0.128 0.000 1.260 104 W CB -0.111 29.531 29.460 0.303 0.000 1.131 104 W HN 0.176 nan 8.180 nan 0.000 0.530 105 Q N -0.247 119.431 119.800 -0.203 0.000 2.079 105 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 105 Q C 2.271 178.220 176.000 -0.085 0.000 0.974 105 Q CA 1.337 56.852 55.803 -0.480 0.000 0.840 105 Q CB -0.285 27.989 28.738 -0.773 0.000 0.898 105 Q HN 0.242 nan 8.270 nan 0.000 0.430 106 R N 0.187 120.649 120.500 -0.063 0.000 2.092 106 R HA -0.142 4.198 4.340 0.000 0.000 0.231 106 R C 2.173 178.507 176.300 0.055 0.000 1.119 106 R CA 0.844 56.934 56.100 -0.016 0.000 0.970 106 R CB -0.139 30.132 30.300 -0.049 0.000 0.864 106 R HN 0.199 nan 8.270 nan 0.000 0.440 107 L N 1.336 122.619 121.223 0.100 0.000 2.056 107 L HA -0.171 4.169 4.340 0.000 0.000 0.207 107 L C 1.947 178.980 176.870 0.271 0.000 1.078 107 L CA 2.071 57.014 54.840 0.172 0.000 0.749 107 L CB -0.732 41.446 42.059 0.199 0.000 0.901 107 L HN 0.229 nan 8.230 nan 0.000 0.433 108 D N -0.477 120.141 120.400 0.364 0.000 2.149 108 D HA -0.224 4.416 4.640 0.000 0.000 0.198 108 D C 1.891 178.356 176.300 0.275 0.000 0.990 108 D CA 1.360 55.600 54.000 0.401 0.000 0.839 108 D CB 0.321 41.478 40.800 0.594 0.000 0.948 108 D HN 0.495 nan 8.370 nan 0.000 0.460 109 A N 1.015 123.957 122.820 0.204 0.000 1.873 109 A HA 0.044 4.364 4.320 0.000 0.000 0.215 109 A C 2.470 180.125 177.584 0.119 0.000 1.186 109 A CA 2.140 54.260 52.037 0.139 0.000 0.616 109 A CB -0.821 18.232 19.000 0.087 0.000 0.823 109 A HN 0.332 nan 8.150 nan 0.000 0.442 110 A N -0.246 122.647 122.820 0.121 0.000 1.933 110 A HA -0.022 4.298 4.320 0.000 0.000 0.218 110 A C 2.152 179.846 177.584 0.184 0.000 1.175 110 A CA 1.442 53.555 52.037 0.127 0.000 0.628 110 A CB -0.613 18.445 19.000 0.097 0.000 0.814 110 A HN 0.469 nan 8.150 nan 0.000 0.444 111 L N -0.651 120.689 121.223 0.196 0.000 2.083 111 L HA -0.133 4.207 4.340 0.000 0.000 0.209 111 L C 2.657 179.623 176.870 0.159 0.000 1.083 111 L CA 1.041 56.006 54.840 0.209 0.000 0.752 111 L CB -0.694 41.535 42.059 0.283 0.000 0.899 111 L HN 0.490 nan 8.230 nan 0.000 0.433 112 G N -1.334 107.546 108.800 0.132 0.000 2.625 112 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 112 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 112 G C 1.435 176.332 174.900 -0.005 0.000 1.132 112 G CA 0.086 45.231 45.100 0.075 0.000 0.782 112 G HN 0.283 nan 8.290 nan 0.000 0.538 113 Q N -0.068 119.699 119.800 -0.054 0.000 2.392 113 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 113 Q C 0.122 175.812 176.000 -0.516 0.000 0.917 113 Q CA 0.468 56.128 55.803 -0.238 0.000 0.939 113 Q CB 0.428 28.973 28.738 -0.322 0.000 1.063 113 Q HN 0.602 nan 8.270 nan 0.000 0.516 114 H N -0.925 118.171 119.070 0.042 0.000 2.960 114 H HA 0.363 4.919 4.556 0.000 0.000 0.338 114 H C -0.628 174.678 175.328 -0.037 0.000 1.261 114 H CA -0.695 55.356 56.048 0.004 0.000 1.136 114 H CB 0.897 30.643 29.762 -0.027 0.000 1.875 114 H HN -0.099 nan 8.280 nan 0.000 0.550 115 Q N 1.364 121.216 119.800 0.086 0.000 2.331 115 Q HA 0.343 4.683 4.340 0.000 0.000 0.257 115 Q C -0.408 175.575 176.000 -0.028 0.000 0.957 115 Q CA -0.498 55.314 55.803 0.014 0.000 0.923 115 Q CB 1.131 29.867 28.738 -0.003 0.000 1.212 115 Q HN 0.225 nan 8.270 nan 0.000 0.443 116 I N 2.503 123.042 120.570 -0.052 0.000 2.412 116 I HA 0.344 4.514 4.170 0.000 0.000 0.296 116 I C -0.144 175.869 176.117 -0.172 0.000 0.987 116 I CA -0.535 60.654 61.300 -0.184 0.000 1.180 116 I CB 1.471 39.308 38.000 -0.272 0.000 1.340 116 I HN 0.495 nan 8.210 nan 0.000 0.455 117 K N 6.015 126.252 120.400 -0.272 0.000 2.521 117 K HA 0.318 4.638 4.320 0.000 0.000 0.248 117 K C -1.489 174.918 176.600 -0.321 0.000 0.978 117 K CA -0.447 55.727 56.287 -0.189 0.000 0.947 117 K CB 0.860 33.275 32.500 -0.142 0.000 1.165 117 K HN 0.409 nan 8.250 nan 0.000 0.445 118 W N 2.486 123.597 121.300 -0.314 0.000 2.238 118 W HA 0.169 4.830 4.660 0.000 0.000 0.321 118 W C 0.231 176.298 176.519 -0.753 0.000 1.293 118 W CA -0.166 56.791 57.345 -0.645 0.000 1.204 118 W CB 0.876 29.799 29.460 -0.894 0.000 1.167 118 W HN 0.466 nan 8.180 nan 0.000 0.553 119 E N 3.240 123.121 120.200 -0.531 0.000 2.331 119 E HA 0.192 4.542 4.350 0.000 0.000 0.243 119 E C -1.364 175.079 176.600 -0.262 0.000 0.925 119 E CA -0.685 55.508 56.400 -0.346 0.000 0.760 119 E CB 0.499 30.099 29.700 -0.167 0.000 1.254 119 E HN 0.373 nan 8.360 nan 0.000 0.419 120 W N 3.944 125.331 121.300 0.145 0.000 2.261 120 W HA 0.407 5.067 4.660 0.000 0.000 0.323 120 W C 0.302 176.872 176.519 0.085 0.000 1.243 120 W CA -0.647 56.766 57.345 0.114 0.000 1.210 120 W CB 0.645 30.142 29.460 0.062 0.000 1.149 120 W HN 0.151 nan 8.180 nan 0.000 0.562 127 H N -0.464 118.619 119.070 0.022 0.000 2.797 127 H HA 0.423 4.979 4.556 0.000 0.000 0.362 127 H C -1.885 173.398 175.328 -0.075 0.000 1.183 127 H CA -1.920 54.112 56.048 -0.027 0.000 1.197 127 H CB 2.062 31.802 29.762 -0.036 0.000 1.835 127 H HN -0.103 nan 8.280 nan 0.000 0.567 128 P HA -0.134 nan 4.420 nan 0.000 0.218 128 P C 0.858 178.081 177.300 -0.129 0.000 1.148 128 P CA 1.390 64.464 63.100 -0.043 0.000 0.822 128 P CB 0.532 32.198 31.700 -0.056 0.000 0.784 129 E N -0.392 119.631 120.200 -0.295 0.000 2.038 129 E HA -0.213 4.137 4.350 0.000 0.000 0.195 129 E C 1.790 178.233 176.600 -0.261 0.000 1.000 129 E CA 1.678 57.752 56.400 -0.544 0.000 0.803 129 E CB -1.011 27.679 29.700 -1.683 0.000 0.750 129 E HN 0.372 nan 8.360 nan 0.000 0.448 130 N N 0.297 118.926 118.700 -0.119 0.000 2.120 130 N HA -0.161 4.579 4.740 0.000 0.000 0.188 130 N C 1.679 177.219 175.510 0.049 0.000 1.024 130 N CA 1.184 54.276 53.050 0.069 0.000 0.852 130 N CB -0.026 38.541 38.487 0.134 0.000 1.003 130 N HN 0.181 nan 8.380 nan 0.000 0.424 131 E N 0.568 120.778 120.200 0.016 0.000 2.085 131 E HA -0.224 4.126 4.350 0.000 0.000 0.194 131 E C 2.011 178.620 176.600 0.014 0.000 0.994 131 E CA 0.758 57.169 56.400 0.019 0.000 0.801 131 E CB -0.066 29.639 29.700 0.008 0.000 0.743 131 E HN 0.302 nan 8.360 nan 0.000 0.453 132 R N 0.368 120.862 120.500 -0.009 0.000 2.189 132 R HA -0.104 4.236 4.340 0.000 0.000 0.223 132 R C 2.099 178.415 176.300 0.026 0.000 1.092 132 R CA 1.096 57.193 56.100 -0.006 0.000 0.989 132 R CB -0.181 30.099 30.300 -0.034 0.000 0.876 132 R HN 0.174 nan 8.270 nan 0.000 0.457 133 C N 0.576 119.908 119.300 0.052 0.000 2.476 133 C HA -0.009 4.451 4.460 0.000 0.000 0.278 133 C C 1.994 177.038 174.990 0.090 0.000 1.274 133 C CA 0.484 59.562 59.018 0.099 0.000 1.713 133 C CB -0.527 27.304 27.740 0.152 0.000 2.039 133 C HN 0.562 nan 8.230 nan 0.000 0.484 134 D N 0.511 120.959 120.400 0.080 0.000 2.123 134 D HA -0.174 4.466 4.640 0.000 0.000 0.196 134 D C 2.024 178.353 176.300 0.048 0.000 0.992 134 D CA 1.325 55.367 54.000 0.070 0.000 0.833 134 D CB -0.506 40.331 40.800 0.063 0.000 0.954 134 D HN 0.640 nan 8.370 nan 0.000 0.455 135 E N 0.460 120.681 120.200 0.035 0.000 2.038 135 E HA -0.151 4.199 4.350 0.000 0.000 0.195 135 E C 2.457 179.066 176.600 0.015 0.000 1.000 135 E CA 0.575 56.987 56.400 0.020 0.000 0.803 135 E CB -0.064 29.642 29.700 0.011 0.000 0.750 135 E HN 0.194 nan 8.360 nan 0.000 0.448 136 L N 0.316 121.551 121.223 0.020 0.000 2.012 136 L HA -0.219 4.121 4.340 0.000 0.000 0.210 136 L C 2.670 179.538 176.870 -0.003 0.000 1.073 136 L CA 1.224 56.069 54.840 0.008 0.000 0.748 136 L CB -0.527 41.546 42.059 0.025 0.000 0.891 136 L HN 0.231 nan 8.230 nan 0.000 0.431 137 A N -0.049 122.787 122.820 0.028 0.000 1.902 137 A HA -0.206 4.115 4.320 0.000 0.000 0.217 137 A C 2.394 179.987 177.584 0.016 0.000 1.181 137 A CA 1.517 53.572 52.037 0.030 0.000 0.623 137 A CB -0.469 18.584 19.000 0.088 0.000 0.818 137 A HN 0.320 nan 8.150 nan 0.000 0.443 138 R N -0.630 119.882 120.500 0.020 0.000 2.073 138 R HA -0.089 4.251 4.340 0.000 0.000 0.234 138 R C 2.546 178.845 176.300 -0.002 0.000 1.134 138 R CA 1.245 57.352 56.100 0.013 0.000 0.952 138 R CB -0.528 29.781 30.300 0.015 0.000 0.850 138 R HN 0.509 nan 8.270 nan 0.000 0.433 139 A N 1.360 124.174 122.820 -0.010 0.000 1.908 139 A HA -0.179 4.141 4.320 0.000 0.000 0.218 139 A C 2.390 179.954 177.584 -0.033 0.000 1.181 139 A CA 1.879 53.904 52.037 -0.020 0.000 0.627 139 A CB -0.710 18.276 19.000 -0.023 0.000 0.818 139 A HN 0.430 nan 8.150 nan 0.000 0.445 140 A N -0.210 122.581 122.820 -0.048 0.000 1.902 140 A HA 0.136 4.457 4.320 0.000 0.000 0.217 140 A C 2.510 180.065 177.584 -0.049 0.000 1.181 140 A CA 2.166 54.158 52.037 -0.075 0.000 0.623 140 A CB -1.042 17.881 19.000 -0.129 0.000 0.818 140 A HN 1.138 nan 8.150 nan 0.000 0.443 141 A N -1.068 121.741 122.820 -0.020 0.000 1.933 141 A HA -0.107 4.213 4.320 0.000 0.000 0.218 141 A C 1.993 179.572 177.584 -0.009 0.000 1.175 141 A CA 1.873 53.910 52.037 -0.001 0.000 0.628 141 A CB -0.424 18.583 19.000 0.012 0.000 0.814 141 A HN 0.421 nan 8.150 nan 0.000 0.444 142 M N -0.674 118.918 119.600 -0.013 0.000 2.659 142 M HA 0.066 4.546 4.480 0.000 0.000 0.243 142 M C 0.854 177.142 176.300 -0.020 0.000 1.111 142 M CA 0.669 55.961 55.300 -0.013 0.000 1.070 142 M CB -1.192 31.401 32.600 -0.011 0.000 1.525 142 M HN 0.604 nan 8.290 nan 0.000 0.517 143 N N 1.027 119.709 118.700 -0.030 0.000 2.628 143 N HA 0.147 4.887 4.740 0.000 0.000 0.299 143 N C -2.624 172.854 175.510 -0.053 0.000 1.834 143 N CA -0.987 52.041 53.050 -0.038 0.000 0.871 143 N CB 1.370 39.833 38.487 -0.041 0.000 1.377 143 N HN -0.027 nan 8.380 nan 0.000 0.493 144 P HA 0.007 nan 4.420 nan 0.000 0.266 144 P C 0.272 177.524 177.300 -0.080 0.000 1.193 144 P CA 0.585 63.645 63.100 -0.067 0.000 0.770 144 P CB 1.316 33.000 31.700 -0.027 0.000 0.836 145 T N -1.603 112.874 114.554 -0.128 0.000 3.252 145 T HA 0.275 4.625 4.350 0.000 0.000 0.295 145 T C 0.293 174.913 174.700 -0.134 0.000 0.897 145 T CA -0.206 61.828 62.100 -0.109 0.000 0.905 145 T CB -0.239 68.567 68.868 -0.104 0.000 1.202 145 T HN 0.205 nan 8.240 nan 0.000 0.592 146 L N 1.059 122.149 121.223 -0.223 0.000 2.319 146 L HA 0.825 5.165 4.340 0.000 0.000 0.267 146 L C -0.724 176.118 176.870 -0.047 0.000 1.011 146 L CA -1.209 53.493 54.840 -0.230 0.000 0.818 146 L CB 2.168 43.876 42.059 -0.585 0.000 1.316 146 L HN -0.003 nan 8.230 nan 0.000 0.432 147 E N 0.976 121.223 120.200 0.079 0.000 2.113 147 E HA 0.111 4.461 4.350 0.000 0.000 0.273 147 E C -0.954 175.827 176.600 0.302 0.000 0.924 147 E CA -0.478 56.024 56.400 0.170 0.000 0.764 147 E CB 0.931 30.692 29.700 0.103 0.000 1.104 147 E HN 0.292 nan 8.360 nan 0.000 0.406 148 D N 3.385 124.004 120.400 0.365 0.000 2.398 148 D HA 0.003 4.643 4.640 0.000 0.000 0.250 148 D C 0.133 176.524 176.300 0.153 0.000 1.287 148 D CA 0.273 54.408 54.000 0.225 0.000 0.992 148 D CB 0.348 41.161 40.800 0.021 0.000 1.071 148 D HN 0.406 nan 8.370 nan 0.000 0.514 149 T N 1.830 116.462 114.554 0.130 0.000 2.996 149 T HA -0.049 4.301 4.350 0.000 0.000 0.271 149 T C 1.606 176.337 174.700 0.052 0.000 1.126 149 T CA 1.165 63.315 62.100 0.083 0.000 1.103 149 T CB 0.164 69.072 68.868 0.066 0.000 0.870 149 T HN 0.524 nan 8.240 nan 0.000 0.528 150 G N -0.712 108.117 108.800 0.048 0.000 2.656 150 G HA2 0.116 4.076 3.960 0.000 0.000 0.211 150 G HA3 0.116 4.076 3.960 0.000 0.000 0.211 150 G C 0.312 175.243 174.900 0.052 0.000 1.137 150 G CA -0.540 44.573 45.100 0.022 0.000 0.802 150 G HN 0.577 nan 8.290 nan 0.000 0.527 151 Y N 1.858 122.132 120.300 -0.043 0.000 2.903 151 Y HA 0.170 4.720 4.550 0.000 0.000 0.338 151 Y C 0.141 176.027 175.900 -0.023 0.000 1.265 151 Y CA 0.274 58.352 58.100 -0.037 0.000 1.532 151 Y CB 0.407 38.849 38.460 -0.029 0.000 1.293 151 Y HN 0.133 nan 8.280 nan 0.000 0.609 152 Q N 4.867 124.262 119.800 -0.674 0.000 2.323 152 Q HA 0.403 4.744 4.340 0.000 0.000 0.271 152 Q C -0.699 174.802 176.000 -0.832 0.000 1.048 152 Q CA -1.060 54.382 55.803 -0.602 0.000 0.792 152 Q CB 2.555 31.136 28.738 -0.262 0.000 1.280 152 Q HN 0.580 nan 8.270 nan 0.000 0.441 153 V N 0.000 119.554 119.914 -0.600 0.000 2.409 153 V HA 0.000 4.120 4.120 0.000 0.000 0.244 153 V CA 0.000 62.081 62.300 -0.365 0.000 1.235 153 V CB 0.000 31.714 31.823 -0.182 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556