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 1rbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EACEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 L N 4.640 125.864 121.223 0.001 0.000 2.397 2 L HA 0.310 4.619 4.340 -0.051 0.000 0.271 2 L C 0.864 177.734 176.870 0.001 0.000 1.148 2 L CA -0.454 54.387 54.840 0.002 0.000 0.825 2 L CB 0.718 42.784 42.059 0.012 0.000 1.117 2 L HN 0.698 nan 8.230 nan 0.000 0.456 3 K N 1.762 122.159 120.400 -0.005 0.000 2.444 3 K HA 0.135 4.424 4.320 -0.051 0.000 0.193 3 K C -0.124 176.472 176.600 -0.007 0.000 1.024 3 K CA 0.384 56.668 56.287 -0.005 0.000 1.077 3 K CB 0.238 32.733 32.500 -0.009 0.000 0.833 3 K HN 0.508 nan 8.250 nan 0.000 0.517 4 Q N -0.280 119.512 119.800 -0.012 0.000 2.331 4 Q HA 0.297 4.607 4.340 -0.051 0.000 0.272 4 Q C -1.329 174.656 176.000 -0.025 0.000 1.062 4 Q CA -0.467 55.318 55.803 -0.030 0.000 0.806 4 Q CB 2.720 31.424 28.738 -0.057 0.000 1.312 4 Q HN -0.188 nan 8.270 nan 0.000 0.431 5 V N 3.461 123.355 119.914 -0.032 0.000 2.521 5 V HA 0.074 4.164 4.120 -0.051 0.000 0.286 5 V C -0.292 175.738 176.094 -0.106 0.000 1.034 5 V CA 0.458 62.743 62.300 -0.025 0.000 1.045 5 V CB 0.908 32.700 31.823 -0.052 0.000 0.974 5 V HN 0.718 nan 8.190 nan 0.000 0.480 6 E N 5.539 125.693 120.200 -0.077 0.000 2.166 6 E HA 0.607 4.926 4.350 -0.051 0.000 0.275 6 E C -0.953 175.505 176.600 -0.236 0.000 0.941 6 E CA -0.491 55.786 56.400 -0.204 0.000 0.784 6 E CB 2.260 31.903 29.700 -0.094 0.000 1.115 6 E HN 0.526 nan 8.360 nan 0.000 0.399 7 I N 3.247 123.522 120.570 -0.491 0.000 2.498 7 I HA 0.408 4.547 4.170 -0.051 0.000 0.290 7 I C -1.078 174.668 176.117 -0.618 0.000 1.032 7 I CA -0.793 60.288 61.300 -0.366 0.000 1.073 7 I CB 1.041 38.869 38.000 -0.287 0.000 1.251 7 I HN 0.400 nan 8.210 nan 0.000 0.426 8 F N 3.036 122.996 119.950 0.017 0.000 2.529 8 F HA 0.637 5.132 4.527 -0.054 0.000 0.320 8 F C 0.246 176.097 175.800 0.085 0.000 1.118 8 F CA -0.639 57.395 58.000 0.058 0.000 0.915 8 F CB 2.381 41.427 39.000 0.078 0.000 1.161 8 F HN 0.370 nan 8.300 nan 0.000 0.445 9 T N -1.039 113.669 114.554 0.257 0.000 2.883 9 T HA 0.759 5.079 4.350 -0.051 0.000 0.301 9 T C -1.784 173.043 174.700 0.212 0.000 1.158 9 T CA -0.627 61.602 62.100 0.214 0.000 1.007 9 T CB 2.778 71.735 68.868 0.150 0.000 1.186 9 T HN 0.496 nan 8.240 nan 0.000 0.499 10 D N -1.115 119.405 120.400 0.199 0.000 2.648 10 D HA 0.692 5.301 4.640 -0.051 0.000 0.244 10 D C -0.768 175.642 176.300 0.183 0.000 1.244 10 D CA 0.013 54.118 54.000 0.175 0.000 0.772 10 D CB 2.124 43.016 40.800 0.154 0.000 1.379 10 D HN 1.103 nan 8.370 nan 0.000 0.428 11 G N -0.360 108.530 108.800 0.149 0.000 2.690 11 G HA2 0.604 4.533 3.960 -0.051 0.000 0.291 11 G HA3 0.604 4.533 3.960 -0.051 0.000 0.291 11 G C -1.501 173.456 174.900 0.095 0.000 1.403 11 G CA -0.418 44.767 45.100 0.142 0.000 0.864 11 G HN 0.355 nan 8.290 nan 0.000 0.480 12 S N -1.705 114.043 115.700 0.080 0.000 2.570 12 S HA 0.709 5.149 4.470 -0.051 0.000 0.270 12 S C -1.668 172.952 174.600 0.033 0.000 1.149 12 S CA -0.448 57.783 58.200 0.051 0.000 0.837 12 S CB 1.588 64.819 63.200 0.052 0.000 1.124 12 S HN 1.524 nan 8.310 nan 0.000 0.465 13 C N 3.922 123.231 119.300 0.014 0.000 3.006 13 C HA 0.497 4.927 4.460 -0.051 0.000 0.359 13 C C 0.691 175.678 174.990 -0.005 0.000 1.103 13 C CA -0.581 58.435 59.018 -0.004 0.000 1.286 13 C CB 0.304 28.026 27.740 -0.031 0.000 1.694 13 C HN 0.994 nan 8.230 nan 0.000 0.511 14 L N 3.691 124.909 121.223 -0.008 0.000 2.418 14 L HA 0.374 4.683 4.340 -0.051 0.000 0.218 14 L C 1.369 178.232 176.870 -0.012 0.000 1.125 14 L CA 1.239 56.075 54.840 -0.006 0.000 0.835 14 L CB -0.360 41.697 42.059 -0.004 0.000 0.953 14 L HN 0.863 nan 8.230 nan 0.000 0.454 15 G N -1.194 107.592 108.800 -0.024 0.000 2.749 15 G HA2 0.334 4.263 3.960 -0.051 0.000 0.300 15 G HA3 0.334 4.263 3.960 -0.051 0.000 0.300 15 G C -1.678 173.198 174.900 -0.040 0.000 1.352 15 G CA -0.480 44.606 45.100 -0.024 0.000 0.789 15 G HN -0.084 nan 8.290 nan 0.000 0.509 16 N N 1.116 119.799 118.700 -0.029 0.000 2.727 16 N HA 0.493 5.202 4.740 -0.051 0.000 0.252 16 N C -2.258 173.252 175.510 -0.000 0.000 1.283 16 N CA -0.996 52.038 53.050 -0.027 0.000 0.782 16 N CB 1.350 39.836 38.487 -0.003 0.000 1.199 16 N HN 0.454 nan 8.380 nan 0.000 0.520 17 P HA 0.751 nan 4.420 nan 0.000 0.280 17 P C -0.135 177.098 177.300 -0.111 0.000 1.272 17 P CA -0.438 62.556 63.100 -0.177 0.000 0.819 17 P CB 1.611 33.065 31.700 -0.411 0.000 1.122 18 G N -0.728 107.995 108.800 -0.128 0.000 2.488 18 G HA2 0.480 4.409 3.960 -0.051 0.000 0.301 18 G HA3 0.480 4.409 3.960 -0.051 0.000 0.301 18 G C -3.323 171.539 174.900 -0.064 0.000 1.339 18 G CA -0.944 44.113 45.100 -0.071 0.000 0.803 18 G HN 0.430 nan 8.290 nan 0.000 0.482 19 P HA 0.445 nan 4.420 nan 0.000 0.268 19 P C 0.161 177.464 177.300 0.006 0.000 1.205 19 P CA 0.385 63.483 63.100 -0.003 0.000 0.771 19 P CB 1.562 33.261 31.700 -0.002 0.000 0.858 20 G N 0.638 109.464 108.800 0.042 0.000 2.660 20 G HA2 0.700 4.629 3.960 -0.051 0.000 0.290 20 G HA3 0.700 4.629 3.960 -0.051 0.000 0.290 20 G C -1.239 173.735 174.900 0.124 0.000 1.432 20 G CA -0.543 44.590 45.100 0.056 0.000 0.807 20 G HN 0.695 nan 8.290 nan 0.000 0.485 21 G N -1.624 107.245 108.800 0.116 0.000 2.721 21 G HA2 0.798 4.727 3.960 -0.051 0.000 0.296 21 G HA3 0.798 4.727 3.960 -0.051 0.000 0.296 21 G C -1.748 173.260 174.900 0.180 0.000 1.383 21 G CA -0.341 44.840 45.100 0.135 0.000 0.788 21 G HN 1.667 nan 8.290 nan 0.000 0.500 22 Y N -1.652 118.725 120.300 0.128 0.000 2.562 22 Y HA 0.830 5.371 4.550 -0.015 0.000 0.345 22 Y C -0.196 175.776 175.900 0.120 0.000 1.045 22 Y CA -1.547 56.620 58.100 0.112 0.000 1.028 22 Y CB 1.734 40.259 38.460 0.109 0.000 1.297 22 Y HN 0.998 nan 8.280 nan 0.000 0.463 23 G N 0.796 109.808 108.800 0.353 0.000 2.687 23 G HA2 0.766 4.695 3.960 -0.051 0.000 0.301 23 G HA3 0.766 4.695 3.960 -0.051 0.000 0.301 23 G C -1.977 173.143 174.900 0.366 0.000 1.416 23 G CA -0.629 44.636 45.100 0.274 0.000 1.005 23 G HN 1.227 nan 8.290 nan 0.000 0.509 24 A N 2.057 125.120 122.820 0.405 0.000 2.398 24 A HA 0.800 5.090 4.320 -0.051 0.000 0.301 24 A C -1.003 176.809 177.584 0.381 0.000 1.041 24 A CA -0.510 51.745 52.037 0.364 0.000 0.711 24 A CB 1.211 20.388 19.000 0.295 0.000 1.240 24 A HN 0.668 nan 8.150 nan 0.000 0.420 25 I N 2.381 123.153 120.570 0.338 0.000 2.378 25 I HA 0.450 4.590 4.170 -0.051 0.000 0.291 25 I C -0.927 175.395 176.117 0.341 0.000 0.992 25 I CA -0.767 60.715 61.300 0.304 0.000 1.154 25 I CB 1.864 40.002 38.000 0.230 0.000 1.315 25 I HN 0.606 nan 8.210 nan 0.000 0.448 26 L N 7.330 128.727 121.223 0.290 0.000 2.349 26 L HA 0.537 4.846 4.340 -0.051 0.000 0.278 26 L C -0.884 176.108 176.870 0.204 0.000 0.996 26 L CA -0.266 54.716 54.840 0.237 0.000 0.825 26 L CB 1.299 43.541 42.059 0.306 0.000 1.243 26 L HN 0.469 nan 8.230 nan 0.000 0.412 27 R N 4.939 125.546 120.500 0.179 0.000 2.247 27 R HA 0.369 4.679 4.340 -0.051 0.000 0.329 27 R C -1.828 174.582 176.300 0.184 0.000 1.014 27 R CA -0.546 55.650 56.100 0.161 0.000 0.907 27 R CB 1.030 31.418 30.300 0.147 0.000 1.146 27 R HN 0.662 nan 8.270 nan 0.000 0.499 28 Y N 3.776 124.096 120.300 0.033 0.000 2.421 28 Y HA 0.308 4.826 4.550 -0.054 0.000 0.339 28 Y C 0.146 176.058 175.900 0.019 0.000 0.996 28 Y CA -0.695 57.416 58.100 0.018 0.000 1.046 28 Y CB 0.770 39.246 38.460 0.026 0.000 1.226 28 Y HN 0.566 nan 8.280 nan 0.000 0.445 29 R N 2.555 122.925 120.500 -0.217 0.000 4.031 29 R HA -0.208 4.102 4.340 -0.051 0.000 0.308 29 R C 0.685 176.923 176.300 -0.104 0.000 0.242 29 R CA 1.439 57.372 56.100 -0.277 0.000 1.038 29 R CB -1.879 28.161 30.300 -0.434 0.000 1.023 29 R HN 1.139 nan 8.270 nan 0.000 0.549 30 G N 1.838 110.589 108.800 -0.081 0.000 3.519 30 G HA2 0.329 4.259 3.960 -0.051 0.000 0.269 30 G HA3 0.329 4.259 3.960 -0.051 0.000 0.269 30 G C 0.273 175.163 174.900 -0.016 0.000 1.028 30 G CA -0.173 44.905 45.100 -0.037 0.000 0.809 30 G HN 0.177 nan 8.290 nan 0.000 0.521 31 R N -0.205 120.292 120.500 -0.005 0.000 2.893 31 R HA 0.656 4.965 4.340 -0.051 0.000 0.245 31 R C -1.022 175.304 176.300 0.042 0.000 1.192 31 R CA -0.776 55.331 56.100 0.012 0.000 1.077 31 R CB 1.530 31.837 30.300 0.011 0.000 1.253 31 R HN 0.098 nan 8.270 nan 0.000 0.505 32 E N 1.281 121.499 120.200 0.030 0.000 2.220 32 E HA 0.207 4.527 4.350 -0.051 0.000 0.256 32 E C -1.371 175.234 176.600 0.009 0.000 0.881 32 E CA -0.411 56.014 56.400 0.041 0.000 0.766 32 E CB 1.207 30.924 29.700 0.027 0.000 1.187 32 E HN 0.246 nan 8.360 nan 0.000 0.419 33 K N 2.046 122.461 120.400 0.025 0.000 2.159 33 K HA 0.409 4.698 4.320 -0.051 0.000 0.266 33 K C -0.909 175.606 176.600 -0.142 0.000 0.975 33 K CA -0.418 55.803 56.287 -0.110 0.000 0.865 33 K CB 1.930 34.363 32.500 -0.113 0.000 1.087 33 K HN 0.296 nan 8.250 nan 0.000 0.446 34 T N 3.042 117.419 114.554 -0.295 0.000 2.812 34 T HA 0.507 4.826 4.350 -0.051 0.000 0.282 34 T C -0.995 173.468 174.700 -0.394 0.000 0.990 34 T CA -0.605 61.386 62.100 -0.181 0.000 0.960 34 T CB 0.303 69.129 68.868 -0.070 0.000 0.948 34 T HN 0.226 nan 8.240 nan 0.000 0.438 35 F N 1.375 121.396 119.950 0.120 0.000 2.520 35 F HA 0.752 5.252 4.527 -0.045 0.000 0.322 35 F C 0.564 176.429 175.800 0.108 0.000 1.103 35 F CA -0.758 57.343 58.000 0.167 0.000 0.926 35 F CB 2.267 41.460 39.000 0.322 0.000 1.154 35 F HN 0.502 nan 8.300 nan 0.000 0.453 36 S N 1.760 117.503 115.700 0.071 0.000 2.560 36 S HA 0.835 5.275 4.470 -0.051 0.000 0.283 36 S C -1.700 172.639 174.600 -0.435 0.000 1.141 36 S CA -0.301 57.692 58.200 -0.345 0.000 0.902 36 S CB 1.043 64.162 63.200 -0.134 0.000 1.104 36 S HN 1.180 nan 8.310 nan 0.000 0.454 37 A N 2.511 124.897 122.820 -0.723 0.000 2.594 37 A HA 0.917 5.207 4.320 -0.051 0.000 0.295 37 A C -0.120 177.283 177.584 -0.301 0.000 1.071 37 A CA -0.260 51.523 52.037 -0.424 0.000 0.685 37 A CB 1.353 20.184 19.000 -0.282 0.000 1.285 37 A HN 1.355 nan 8.150 nan 0.000 0.405 38 G N -0.339 108.314 108.800 -0.246 0.000 2.420 38 G HA2 0.623 4.553 3.960 -0.051 0.000 0.331 38 G HA3 0.623 4.553 3.960 -0.051 0.000 0.331 38 G C -1.593 173.147 174.900 -0.267 0.000 1.168 38 G CA -0.348 44.684 45.100 -0.113 0.000 0.936 38 G HN 0.490 nan 8.290 nan 0.000 0.479 39 Y N 0.042 120.334 120.300 -0.014 0.000 2.425 39 Y HA 0.322 4.850 4.550 -0.037 0.000 0.344 39 Y C 1.749 177.633 175.900 -0.027 0.000 0.969 39 Y CA -0.397 57.699 58.100 -0.007 0.000 1.052 39 Y CB 2.404 40.868 38.460 0.006 0.000 1.215 39 Y HN 0.715 nan 8.280 nan 0.000 0.451 40 T N -0.508 114.103 114.554 0.095 0.000 2.720 40 T HA -0.154 4.166 4.350 -0.051 0.000 0.268 40 T C 0.711 175.423 174.700 0.020 0.000 1.037 40 T CA 1.282 63.407 62.100 0.041 0.000 1.144 40 T CB 0.033 68.916 68.868 0.026 0.000 0.864 40 T HN 0.547 nan 8.240 nan 0.000 0.444 41 R N 0.159 120.666 120.500 0.012 0.000 2.539 41 R HA 0.527 4.837 4.340 -0.051 0.000 0.295 41 R C -1.109 175.039 176.300 -0.254 0.000 1.138 41 R CA -0.183 55.859 56.100 -0.098 0.000 0.936 41 R CB 1.835 32.103 30.300 -0.053 0.000 1.182 41 R HN 0.320 nan 8.270 nan 0.000 0.459 42 T N 0.573 114.929 114.554 -0.328 0.000 2.612 42 T HA 0.523 4.842 4.350 -0.051 0.000 0.296 42 T C -1.192 173.252 174.700 -0.426 0.000 1.148 42 T CA -0.097 61.725 62.100 -0.464 0.000 1.077 42 T CB 1.389 70.121 68.868 -0.226 0.000 1.591 42 T HN 0.600 nan 8.240 nan 0.000 0.479 43 T N -0.758 113.621 114.554 -0.292 0.000 2.887 43 T HA 0.466 4.786 4.350 -0.051 0.000 0.292 43 T C 0.810 175.434 174.700 -0.128 0.000 1.087 43 T CA -0.521 61.471 62.100 -0.179 0.000 1.009 43 T CB 1.515 70.313 68.868 -0.117 0.000 1.203 43 T HN 0.563 nan 8.240 nan 0.000 0.518 44 N N 0.611 119.252 118.700 -0.097 0.000 2.058 44 N HA -0.121 4.589 4.740 -0.051 0.000 0.191 44 N C 1.723 177.172 175.510 -0.102 0.000 1.037 44 N CA 1.995 55.004 53.050 -0.069 0.000 0.848 44 N CB -0.371 38.090 38.487 -0.044 0.000 1.021 44 N HN 0.700 nan 8.380 nan 0.000 0.422 45 N N -0.342 118.236 118.700 -0.204 0.000 2.094 45 N HA -0.154 4.556 4.740 -0.051 0.000 0.191 45 N C 1.636 176.991 175.510 -0.259 0.000 1.023 45 N CA 0.860 53.670 53.050 -0.400 0.000 0.857 45 N CB -0.051 37.898 38.487 -0.896 0.000 1.013 45 N HN 0.249 nan 8.380 nan 0.000 0.426 46 R N 0.144 120.525 120.500 -0.199 0.000 2.092 46 R HA 0.032 4.342 4.340 -0.051 0.000 0.231 46 R C 2.121 178.329 176.300 -0.153 0.000 1.119 46 R CA 0.977 56.982 56.100 -0.158 0.000 0.970 46 R CB -0.042 30.175 30.300 -0.139 0.000 0.864 46 R HN 0.273 nan 8.270 nan 0.000 0.440 47 M N 0.345 119.881 119.600 -0.106 0.000 2.156 47 M HA -0.105 4.344 4.480 -0.051 0.000 0.264 47 M C 1.751 178.055 176.300 0.007 0.000 1.067 47 M CA 1.660 56.943 55.300 -0.028 0.000 1.131 47 M CB -0.589 32.033 32.600 0.037 0.000 1.368 47 M HN 0.141 nan 8.290 nan 0.000 0.416 48 E N 0.366 120.574 120.200 0.013 0.000 2.150 48 E HA -0.103 4.216 4.350 -0.051 0.000 0.193 48 E C 2.190 178.801 176.600 0.017 0.000 0.985 48 E CA 0.801 57.236 56.400 0.059 0.000 0.814 48 E CB -0.078 29.686 29.700 0.107 0.000 0.752 48 E HN 0.426 nan 8.360 nan 0.000 0.466 49 L N 0.109 121.300 121.223 -0.054 0.000 2.044 49 L HA -0.122 4.187 4.340 -0.051 0.000 0.205 49 L C 2.529 179.289 176.870 -0.183 0.000 1.075 49 L CA 0.784 55.529 54.840 -0.159 0.000 0.747 49 L CB -0.154 41.729 42.059 -0.295 0.000 0.903 49 L HN 0.248 nan 8.230 nan 0.000 0.435 50 M N -0.161 119.309 119.600 -0.218 0.000 2.279 50 M HA -0.156 4.293 4.480 -0.051 0.000 0.264 50 M C 2.136 178.126 176.300 -0.517 0.000 1.062 50 M CA 1.818 56.913 55.300 -0.342 0.000 1.099 50 M CB -0.301 32.098 32.600 -0.334 0.000 1.394 50 M HN 0.208 nan 8.290 nan 0.000 0.426 51 A N -0.187 122.432 122.820 -0.335 0.000 1.845 51 A HA -0.010 4.279 4.320 -0.051 0.000 0.215 51 A C 2.370 179.826 177.584 -0.214 0.000 1.195 51 A CA 2.140 54.017 52.037 -0.267 0.000 0.616 51 A CB -1.505 17.513 19.000 0.030 0.000 0.832 51 A HN 0.615 nan 8.150 nan 0.000 0.443 52 A N -0.269 122.489 122.820 -0.105 0.000 1.902 52 A HA -0.056 4.234 4.320 -0.051 0.000 0.217 52 A C 2.138 179.647 177.584 -0.126 0.000 1.181 52 A CA 1.505 53.509 52.037 -0.055 0.000 0.623 52 A CB -0.636 18.426 19.000 0.104 0.000 0.818 52 A HN 0.515 nan 8.150 nan 0.000 0.443 53 I N -0.464 120.009 120.570 -0.162 0.000 2.142 53 I HA -0.225 3.914 4.170 -0.051 0.000 0.240 53 I C 2.356 178.327 176.117 -0.242 0.000 1.078 53 I CA 1.334 62.535 61.300 -0.164 0.000 1.343 53 I CB -0.512 37.392 38.000 -0.158 0.000 1.046 53 I HN 0.146 nan 8.210 nan 0.000 0.405 54 V N 1.176 120.875 119.914 -0.358 0.000 2.332 54 V HA -0.324 3.765 4.120 -0.051 0.000 0.248 54 V C 2.698 178.413 176.094 -0.631 0.000 1.055 54 V CA 2.092 64.109 62.300 -0.471 0.000 1.038 54 V CB -1.106 30.401 31.823 -0.526 0.000 0.651 54 V HN 0.519 nan 8.190 nan 0.000 0.450 55 A N -0.302 122.199 122.820 -0.532 0.000 1.873 55 A HA -0.107 4.182 4.320 -0.051 0.000 0.215 55 A C 2.199 179.581 177.584 -0.336 0.000 1.186 55 A CA 1.690 53.462 52.037 -0.442 0.000 0.616 55 A CB -0.467 18.403 19.000 -0.216 0.000 0.823 55 A HN 0.501 nan 8.150 nan 0.000 0.442 56 L N -0.650 120.404 121.223 -0.282 0.000 2.056 56 L HA -0.149 4.160 4.340 -0.051 0.000 0.207 56 L C 2.384 179.137 176.870 -0.196 0.000 1.078 56 L CA 1.379 56.061 54.840 -0.263 0.000 0.749 56 L CB -0.617 41.336 42.059 -0.178 0.000 0.901 56 L HN 0.421 nan 8.230 nan 0.000 0.433 57 E N 0.326 120.424 120.200 -0.169 0.000 2.401 57 E HA -0.176 4.144 4.350 -0.051 0.000 0.199 57 E C 2.053 178.585 176.600 -0.112 0.000 1.023 57 E CA 0.798 57.133 56.400 -0.107 0.000 0.859 57 E CB -0.088 29.552 29.700 -0.100 0.000 0.780 57 E HN 0.502 nan 8.360 nan 0.000 0.523 58 A N 0.826 123.537 122.820 -0.181 0.000 2.167 58 A HA 0.022 4.311 4.320 -0.051 0.000 0.214 58 A C 1.071 178.553 177.584 -0.170 0.000 1.151 58 A CA 0.120 52.099 52.037 -0.096 0.000 0.735 58 A CB -0.030 18.979 19.000 0.014 0.000 0.802 58 A HN 0.088 nan 8.150 nan 0.000 0.467 59 L N 0.811 121.866 121.223 -0.279 0.000 2.342 59 L HA 0.155 4.465 4.340 -0.051 0.000 0.285 59 L C 0.710 177.561 176.870 -0.032 0.000 1.095 59 L CA -0.554 54.066 54.840 -0.367 0.000 0.843 59 L CB 0.750 42.545 42.059 -0.440 0.000 1.201 59 L HN 0.117 nan 8.230 nan 0.000 0.445 60 K N 2.242 122.673 120.400 0.051 0.000 2.418 60 K HA 0.048 4.337 4.320 -0.051 0.000 0.195 60 K C 0.573 177.255 176.600 0.136 0.000 1.035 60 K CA 0.418 56.783 56.287 0.131 0.000 1.003 60 K CB 0.206 32.808 32.500 0.171 0.000 0.793 60 K HN 0.629 nan 8.250 nan 0.000 0.494 61 E N -0.813 119.489 120.200 0.170 0.000 2.433 61 E HA 0.479 4.798 4.350 -0.051 0.000 0.273 61 E C -1.087 175.594 176.600 0.134 0.000 0.950 61 E CA -1.057 55.419 56.400 0.127 0.000 0.796 61 E CB 0.785 30.562 29.700 0.128 0.000 1.330 61 E HN -0.138 nan 8.360 nan 0.000 0.455 62 A N 0.328 123.174 122.820 0.043 0.000 2.488 62 A HA 0.456 4.746 4.320 -0.051 0.000 0.249 62 A C -0.163 177.526 177.584 0.176 0.000 1.083 62 A CA -0.151 51.886 52.037 0.001 0.000 0.768 62 A CB -0.373 18.598 19.000 -0.049 0.000 1.017 62 A HN 0.607 nan 8.150 nan 0.000 0.496 63 C N 0.789 120.311 119.300 0.371 0.000 3.154 63 C HA 0.569 4.998 4.460 -0.051 0.000 0.312 63 C C -0.171 174.881 174.990 0.104 0.000 1.349 63 C CA -0.743 58.389 59.018 0.190 0.000 1.518 63 C CB 1.753 29.548 27.740 0.092 0.000 1.934 63 C HN 0.882 nan 8.230 nan 0.000 0.462 64 E N 1.112 121.326 120.200 0.024 0.000 2.063 64 E HA 0.503 4.823 4.350 -0.051 0.000 0.265 64 E C -0.996 175.548 176.600 -0.093 0.000 0.919 64 E CA -0.128 56.255 56.400 -0.028 0.000 0.756 64 E CB 1.139 30.825 29.700 -0.023 0.000 1.120 64 E HN 0.382 nan 8.360 nan 0.000 0.414 65 V N 3.777 123.595 119.914 -0.161 0.000 2.732 65 V HA 0.488 4.578 4.120 -0.051 0.000 0.310 65 V C 0.016 175.922 176.094 -0.314 0.000 1.053 65 V CA -0.969 61.173 62.300 -0.264 0.000 0.957 65 V CB 1.933 33.536 31.823 -0.366 0.000 1.018 65 V HN 0.637 nan 8.190 nan 0.000 0.452 66 I N 3.772 124.127 120.570 -0.357 0.000 2.468 66 I HA 0.567 4.706 4.170 -0.051 0.000 0.285 66 I C -1.512 174.297 176.117 -0.513 0.000 1.039 66 I CA -0.559 60.503 61.300 -0.396 0.000 1.074 66 I CB 1.349 39.174 38.000 -0.292 0.000 1.228 66 I HN 0.620 nan 8.210 nan 0.000 0.436 67 L N 6.993 127.840 121.223 -0.627 0.000 2.322 67 L HA 0.594 4.904 4.340 -0.051 0.000 0.281 67 L C -0.627 175.979 176.870 -0.440 0.000 1.014 67 L CA -0.179 54.298 54.840 -0.605 0.000 0.815 67 L CB 1.834 43.410 42.059 -0.805 0.000 1.247 67 L HN 0.672 nan 8.230 nan 0.000 0.421 68 S N 3.181 118.670 115.700 -0.352 0.000 2.519 68 S HA 0.731 5.170 4.470 -0.051 0.000 0.309 68 S C -0.764 173.887 174.600 0.085 0.000 1.100 68 S CA -0.295 57.835 58.200 -0.116 0.000 1.059 68 S CB 1.486 64.639 63.200 -0.079 0.000 1.008 68 S HN 0.765 nan 8.310 nan 0.000 0.478 69 T N 2.025 116.696 114.554 0.195 0.000 2.889 69 T HA 0.389 4.709 4.350 -0.051 0.000 0.315 69 T C -0.963 173.936 174.700 0.331 0.000 1.291 69 T CA -0.556 61.718 62.100 0.289 0.000 1.028 69 T CB 1.405 70.494 68.868 0.368 0.000 1.235 69 T HN 0.735 nan 8.240 nan 0.000 0.491 70 D N 1.330 121.879 120.400 0.249 0.000 2.368 70 D HA 0.168 4.777 4.640 -0.051 0.000 0.218 70 D C 0.635 177.040 176.300 0.175 0.000 1.112 70 D CA -0.187 53.931 54.000 0.198 0.000 0.834 70 D CB 0.133 41.007 40.800 0.124 0.000 0.953 70 D HN 0.279 nan 8.370 nan 0.000 0.505 71 S N 0.387 116.218 115.700 0.217 0.000 2.481 71 S HA 0.008 4.448 4.470 -0.051 0.000 0.276 71 S C 0.985 175.620 174.600 0.059 0.000 1.247 71 S CA -0.438 57.861 58.200 0.164 0.000 1.053 71 S CB 1.218 64.539 63.200 0.201 0.000 0.925 71 S HN 0.282 nan 8.310 nan 0.000 0.491 72 Q N 4.046 123.862 119.800 0.027 0.000 2.187 72 Q HA -0.108 4.201 4.340 -0.051 0.000 0.199 72 Q C 1.188 177.152 176.000 -0.061 0.000 0.957 72 Q CA 1.068 56.820 55.803 -0.085 0.000 0.857 72 Q CB -0.164 28.560 28.738 -0.023 0.000 0.929 72 Q HN 1.001 nan 8.270 nan 0.000 0.453 73 Y N 0.175 120.465 120.300 -0.017 0.000 2.200 73 Y HA -0.168 4.351 4.550 -0.052 0.000 0.290 73 Y C 1.940 177.913 175.900 0.122 0.000 1.137 73 Y CA 1.252 59.417 58.100 0.109 0.000 1.163 73 Y CB -0.122 38.469 38.460 0.219 0.000 0.988 73 Y HN -0.089 nan 8.280 nan 0.000 0.518 74 V N 1.126 121.111 119.914 0.118 0.000 2.343 74 V HA -0.288 3.801 4.120 -0.051 0.000 0.247 74 V C 2.570 178.509 176.094 -0.259 0.000 1.051 74 V CA 2.250 64.603 62.300 0.088 0.000 1.036 74 V CB -0.685 31.261 31.823 0.204 0.000 0.654 74 V HN 0.377 nan 8.190 nan 0.000 0.451 75 R N -0.222 119.878 120.500 -0.667 0.000 2.070 75 R HA -0.198 4.111 4.340 -0.051 0.000 0.232 75 R C 2.402 178.083 176.300 -1.032 0.000 1.138 75 R CA 2.001 57.220 56.100 -1.468 0.000 0.936 75 R CB -0.381 28.837 30.300 -1.804 0.000 0.839 75 R HN 0.516 nan 8.270 nan 0.000 0.429 76 Q N -0.689 118.560 119.800 -0.919 0.000 2.112 76 Q HA -0.152 4.158 4.340 -0.051 0.000 0.206 76 Q C 1.998 176.971 176.000 -1.712 0.000 0.987 76 Q CA 1.747 56.809 55.803 -1.234 0.000 0.858 76 Q CB -0.234 27.748 28.738 -1.260 0.000 0.905 76 Q HN 0.628 nan 8.270 nan 0.000 0.420 77 G N 0.791 108.832 108.800 -1.265 0.000 2.414 77 G HA2 -0.201 3.729 3.960 -0.051 0.000 0.215 77 G HA3 -0.201 3.729 3.960 -0.051 0.000 0.215 77 G C 1.391 175.788 174.900 -0.839 0.000 1.188 77 G CA 0.335 44.770 45.100 -1.109 0.000 0.783 77 G HN 0.180 nan 8.290 nan 0.000 0.537 78 I N 2.045 122.285 120.570 -0.551 0.000 2.226 78 I HA -0.136 4.003 4.170 -0.051 0.000 0.245 78 I C 3.084 178.944 176.117 -0.428 0.000 1.100 78 I CA 2.111 63.151 61.300 -0.433 0.000 1.374 78 I CB -1.159 36.496 38.000 -0.575 0.000 1.057 78 I HN 0.400 nan 8.210 nan 0.000 0.413 79 T N -2.222 112.018 114.554 -0.523 0.000 3.009 79 T HA -0.018 4.301 4.350 -0.051 0.000 0.258 79 T C 1.545 175.992 174.700 -0.422 0.000 1.063 79 T CA 0.493 62.349 62.100 -0.406 0.000 1.139 79 T CB 0.064 68.706 68.868 -0.376 0.000 0.890 79 T HN 0.403 nan 8.240 nan 0.000 0.471 80 Q N -1.619 117.828 119.800 -0.588 0.000 2.211 80 Q HA 0.259 4.568 4.340 -0.051 0.000 0.242 80 Q C 1.052 176.777 176.000 -0.459 0.000 0.825 80 Q CA -0.309 55.187 55.803 -0.513 0.000 0.951 80 Q CB 0.626 29.019 28.738 -0.576 0.000 1.130 80 Q HN 0.509 nan 8.270 nan 0.000 0.496 81 W N -0.109 120.740 121.300 -0.751 0.000 3.298 81 W HA 0.325 4.954 4.660 -0.052 0.000 0.239 81 W C 1.693 177.350 176.519 -1.437 0.000 1.082 81 W CA -0.563 56.025 57.345 -1.261 0.000 1.711 81 W CB -0.714 27.634 29.460 -1.855 0.000 0.944 81 W HN -0.026 nan 8.180 nan 0.000 0.712 82 I N 0.962 120.994 120.570 -0.897 0.000 2.145 82 I HA -0.421 3.719 4.170 -0.051 0.000 0.244 82 I C 2.604 178.488 176.117 -0.390 0.000 1.075 82 I CA 2.392 63.354 61.300 -0.562 0.000 1.332 82 I CB -0.364 37.468 38.000 -0.281 0.000 1.033 82 I HN 0.022 nan 8.210 nan 0.000 0.410 83 H N 1.202 120.056 119.070 -0.360 0.000 2.352 83 H HA -0.182 4.344 4.556 -0.051 0.000 0.299 83 H C 2.010 177.178 175.328 -0.266 0.000 1.097 83 H CA 2.207 58.105 56.048 -0.249 0.000 1.311 83 H CB 0.027 29.673 29.762 -0.194 0.000 1.377 83 H HN 0.328 nan 8.280 nan 0.000 0.504 84 N N -0.528 118.015 118.700 -0.263 0.000 2.270 84 N HA -0.148 4.562 4.740 -0.051 0.000 0.181 84 N C 1.443 176.828 175.510 -0.208 0.000 1.016 84 N CA 0.923 53.834 53.050 -0.232 0.000 0.870 84 N CB -0.279 38.079 38.487 -0.215 0.000 0.979 84 N HN 0.492 nan 8.380 nan 0.000 0.431 85 W N 2.000 123.033 121.300 -0.446 0.000 2.418 85 W HA 0.059 4.687 4.660 -0.052 0.000 0.292 85 W C 2.053 178.022 176.519 -0.918 0.000 1.213 85 W CA 0.364 57.319 57.345 -0.651 0.000 1.283 85 W CB -0.519 28.460 29.460 -0.802 0.000 1.119 85 W HN 0.138 nan 8.180 nan 0.000 0.542 86 K N 0.256 120.234 120.400 -0.703 0.000 2.025 86 K HA -0.128 4.162 4.320 -0.051 0.000 0.207 86 K C 1.966 178.368 176.600 -0.331 0.000 1.049 86 K CA 1.041 56.965 56.287 -0.606 0.000 0.933 86 K CB -0.324 31.945 32.500 -0.386 0.000 0.714 86 K HN -0.217 nan 8.250 nan 0.000 0.438 87 K N 0.890 121.112 120.400 -0.298 0.000 2.211 87 K HA -0.114 4.175 4.320 -0.051 0.000 0.204 87 K C 1.636 178.160 176.600 -0.126 0.000 1.047 87 K CA 1.252 57.424 56.287 -0.191 0.000 0.935 87 K CB -0.010 32.383 32.500 -0.178 0.000 0.728 87 K HN 0.183 nan 8.250 nan 0.000 0.452 88 R N -0.436 119.987 120.500 -0.127 0.000 2.393 88 R HA 0.081 4.391 4.340 -0.051 0.000 0.244 88 R C 0.357 176.627 176.300 -0.049 0.000 0.920 88 R CA 0.422 56.483 56.100 -0.066 0.000 1.076 88 R CB 0.534 30.818 30.300 -0.027 0.000 1.119 88 R HN 0.244 nan 8.270 nan 0.000 0.524 89 G N 1.526 110.283 108.800 -0.071 0.000 2.314 89 G HA2 -0.252 3.678 3.960 -0.051 0.000 0.292 89 G HA3 -0.252 3.678 3.960 -0.051 0.000 0.292 89 G C -0.407 174.575 174.900 0.137 0.000 1.059 89 G CA 0.169 45.294 45.100 0.042 0.000 0.982 89 G HN 0.544 nan 8.290 nan 0.000 0.505 90 W N -2.108 119.181 121.300 -0.018 0.000 6.486 90 W HA -0.176 4.454 4.660 -0.050 0.000 0.411 90 W C 0.828 177.225 176.519 -0.204 0.000 1.595 90 W CA 1.288 58.563 57.345 -0.116 0.000 1.075 90 W CB -1.349 28.053 29.460 -0.097 0.000 2.798 90 W HN 0.598 nan 8.180 nan 0.000 1.534 91 K N -0.547 119.822 120.400 -0.053 0.000 2.435 91 K HA 0.580 4.870 4.320 -0.051 0.000 0.251 91 K C 0.679 177.223 176.600 -0.093 0.000 0.954 91 K CA -0.531 55.709 56.287 -0.079 0.000 0.820 91 K CB 1.748 34.232 32.500 -0.027 0.000 1.292 91 K HN -0.074 nan 8.250 nan 0.000 0.436 92 T N -1.666 112.829 114.554 -0.098 0.000 2.788 92 T HA 0.282 4.601 4.350 -0.051 0.000 0.280 92 T C 1.264 175.948 174.700 -0.025 0.000 0.984 92 T CA -0.170 61.895 62.100 -0.059 0.000 0.972 92 T CB 1.279 70.098 68.868 -0.081 0.000 1.039 92 T HN 0.568 nan 8.240 nan 0.000 0.530 93 A N 0.946 123.757 122.820 -0.015 0.000 1.972 93 A HA -0.042 4.248 4.320 -0.051 0.000 0.219 93 A C 1.766 179.340 177.584 -0.017 0.000 1.169 93 A CA 1.567 53.597 52.037 -0.012 0.000 0.635 93 A CB -0.988 18.006 19.000 -0.010 0.000 0.810 93 A HN 0.966 nan 8.150 nan 0.000 0.446 94 D N -1.629 118.757 120.400 -0.023 0.000 2.325 94 D HA 0.024 4.633 4.640 -0.051 0.000 0.234 94 D C 0.168 176.453 176.300 -0.024 0.000 1.122 94 D CA 0.118 54.104 54.000 -0.023 0.000 0.850 94 D CB -0.144 40.641 40.800 -0.024 0.000 0.921 94 D HN 0.162 nan 8.370 nan 0.000 0.513 95 K N -0.452 119.933 120.400 -0.025 0.000 3.160 95 K HA -0.168 4.121 4.320 -0.051 0.000 0.280 95 K C -0.310 176.272 176.600 -0.030 0.000 1.154 95 K CA 0.593 56.866 56.287 -0.024 0.000 0.822 95 K CB -1.800 30.689 32.500 -0.017 0.000 1.239 95 K HN 0.471 nan 8.250 nan 0.000 0.489 96 K N 0.334 120.709 120.400 -0.043 0.000 2.166 96 K HA 0.416 4.706 4.320 -0.051 0.000 0.245 96 K C -2.510 174.049 176.600 -0.069 0.000 0.967 96 K CA -2.178 54.079 56.287 -0.050 0.000 0.863 96 K CB 1.315 33.784 32.500 -0.051 0.000 1.107 96 K HN -0.248 nan 8.250 nan 0.000 0.436 97 P HA -0.056 nan 4.420 nan 0.000 0.268 97 P C -0.213 177.002 177.300 -0.141 0.000 1.205 97 P CA -0.413 62.637 63.100 -0.083 0.000 0.771 97 P CB 0.368 32.029 31.700 -0.065 0.000 0.858 98 V N 0.788 120.566 119.914 -0.226 0.000 3.139 98 V HA 0.116 4.205 4.120 -0.051 0.000 0.307 98 V C 0.531 176.507 176.094 -0.197 0.000 1.095 98 V CA -0.344 61.724 62.300 -0.386 0.000 1.160 98 V CB -0.018 31.243 31.823 -0.936 0.000 1.003 98 V HN 0.388 nan 8.190 nan 0.000 0.489 99 K N 2.932 123.253 120.400 -0.131 0.000 2.350 99 K HA 0.134 4.424 4.320 -0.051 0.000 0.279 99 K C 0.286 176.982 176.600 0.160 0.000 1.027 99 K CA 0.300 56.596 56.287 0.016 0.000 0.969 99 K CB 0.027 32.571 32.500 0.072 0.000 0.954 99 K HN 1.023 nan 8.250 nan 0.000 0.474 100 N N 1.407 120.183 118.700 0.126 0.000 2.747 100 N HA -0.198 4.511 4.740 -0.051 0.000 0.249 100 N C 0.678 176.288 175.510 0.168 0.000 1.107 100 N CA 0.871 54.010 53.050 0.148 0.000 0.707 100 N CB -1.814 36.794 38.487 0.202 0.000 1.054 100 N HN 0.440 nan 8.380 nan 0.000 0.555 101 V N 1.026 120.978 119.914 0.064 0.000 2.568 101 V HA -0.271 3.818 4.120 -0.051 0.000 0.253 101 V C 2.186 178.205 176.094 -0.125 0.000 1.072 101 V CA 2.738 65.016 62.300 -0.035 0.000 1.084 101 V CB -0.119 31.634 31.823 -0.116 0.000 0.676 101 V HN 0.505 nan 8.190 nan 0.000 0.469 102 D N -0.406 119.942 120.400 -0.086 0.000 2.144 102 D HA -0.211 4.398 4.640 -0.051 0.000 0.199 102 D C 1.980 178.220 176.300 -0.100 0.000 0.984 102 D CA 1.850 55.788 54.000 -0.105 0.000 0.834 102 D CB -0.449 40.306 40.800 -0.075 0.000 0.955 102 D HN 0.523 nan 8.370 nan 0.000 0.465 103 L N -1.461 119.712 121.223 -0.083 0.000 2.168 103 L HA 0.080 4.390 4.340 -0.051 0.000 0.203 103 L C 2.687 179.506 176.870 -0.086 0.000 1.078 103 L CA 0.484 55.245 54.840 -0.131 0.000 0.780 103 L CB -0.585 41.356 42.059 -0.197 0.000 0.939 103 L HN 0.027 nan 8.230 nan 0.000 0.451 104 W N 0.855 122.164 121.300 0.015 0.000 2.342 104 W HA -0.196 4.437 4.660 -0.045 0.000 0.297 104 W C 2.732 179.182 176.519 -0.116 0.000 1.213 104 W CA 0.676 58.074 57.345 0.089 0.000 1.251 104 W CB -0.095 29.545 29.460 0.300 0.000 1.136 104 W HN 0.193 nan 8.180 nan 0.000 0.526 105 Q N -0.238 119.416 119.800 -0.243 0.000 2.172 105 Q HA -0.167 4.143 4.340 -0.051 0.000 0.200 105 Q C 2.201 178.134 176.000 -0.112 0.000 0.964 105 Q CA 1.120 56.663 55.803 -0.432 0.000 0.855 105 Q CB -0.279 28.092 28.738 -0.611 0.000 0.918 105 Q HN 0.322 nan 8.270 nan 0.000 0.444 106 R N 0.426 120.884 120.500 -0.070 0.000 2.073 106 R HA -0.113 4.197 4.340 -0.051 0.000 0.229 106 R C 2.154 178.469 176.300 0.025 0.000 1.120 106 R CA 0.730 56.811 56.100 -0.031 0.000 0.967 106 R CB -0.093 30.172 30.300 -0.059 0.000 0.862 106 R HN 0.182 nan 8.270 nan 0.000 0.436 107 L N 1.017 122.281 121.223 0.069 0.000 2.109 107 L HA -0.085 4.225 4.340 -0.051 0.000 0.207 107 L C 1.631 178.635 176.870 0.224 0.000 1.086 107 L CA 2.094 57.016 54.840 0.136 0.000 0.760 107 L CB -0.524 41.635 42.059 0.166 0.000 0.910 107 L HN 0.195 nan 8.230 nan 0.000 0.437 108 D N -0.346 120.222 120.400 0.280 0.000 2.116 108 D HA -0.250 4.360 4.640 -0.051 0.000 0.193 108 D C 2.139 178.566 176.300 0.211 0.000 0.998 108 D CA 1.662 55.852 54.000 0.316 0.000 0.836 108 D CB -0.056 41.004 40.800 0.433 0.000 0.951 108 D HN 0.446 nan 8.370 nan 0.000 0.449 109 A N 0.415 123.321 122.820 0.142 0.000 1.883 109 A HA -0.005 4.285 4.320 -0.051 0.000 0.217 109 A C 2.406 180.044 177.584 0.089 0.000 1.186 109 A CA 2.401 54.494 52.037 0.093 0.000 0.624 109 A CB -1.193 17.836 19.000 0.049 0.000 0.822 109 A HN 0.358 nan 8.150 nan 0.000 0.444 110 A N -0.577 122.303 122.820 0.101 0.000 2.019 110 A HA 0.053 4.342 4.320 -0.051 0.000 0.219 110 A C 2.038 179.741 177.584 0.199 0.000 1.164 110 A CA 1.434 53.542 52.037 0.117 0.000 0.644 110 A CB -0.491 18.551 19.000 0.070 0.000 0.805 110 A HN 0.491 nan 8.150 nan 0.000 0.449 111 L N -1.248 120.097 121.223 0.203 0.000 2.375 111 L HA 0.096 4.405 4.340 -0.051 0.000 0.215 111 L C 2.610 179.575 176.870 0.159 0.000 1.108 111 L CA 0.519 55.499 54.840 0.233 0.000 0.830 111 L CB -0.544 41.681 42.059 0.276 0.000 0.959 111 L HN 0.407 nan 8.230 nan 0.000 0.457 112 G N -0.313 108.551 108.800 0.108 0.000 2.462 112 G HA2 -0.214 3.716 3.960 -0.051 0.000 0.220 112 G HA3 -0.214 3.716 3.960 -0.051 0.000 0.220 112 G C 1.526 176.400 174.900 -0.044 0.000 1.121 112 G CA 0.375 45.506 45.100 0.052 0.000 0.758 112 G HN 0.305 nan 8.290 nan 0.000 0.559 113 Q N -0.102 119.594 119.800 -0.173 0.000 2.424 113 Q HA 0.089 4.399 4.340 -0.051 0.000 0.204 113 Q C -0.007 175.633 176.000 -0.600 0.000 0.933 113 Q CA 0.509 56.058 55.803 -0.423 0.000 0.929 113 Q CB 0.353 28.655 28.738 -0.728 0.000 1.037 113 Q HN 0.684 nan 8.270 nan 0.000 0.511 114 H N -0.791 118.275 119.070 -0.007 0.000 2.834 114 H HA 0.338 4.864 4.556 -0.050 0.000 0.369 114 H C -0.618 174.692 175.328 -0.029 0.000 1.174 114 H CA -0.756 55.273 56.048 -0.031 0.000 1.165 114 H CB 1.023 30.740 29.762 -0.075 0.000 1.820 114 H HN -0.147 nan 8.280 nan 0.000 0.558 115 Q N 1.740 121.601 119.800 0.102 0.000 2.322 115 Q HA 0.435 4.744 4.340 -0.051 0.000 0.256 115 Q C -0.593 175.386 176.000 -0.035 0.000 0.960 115 Q CA -0.177 55.642 55.803 0.027 0.000 0.934 115 Q CB 1.265 30.010 28.738 0.011 0.000 1.200 115 Q HN 0.370 nan 8.270 nan 0.000 0.435 116 I N 1.909 122.436 120.570 -0.073 0.000 2.465 116 I HA 0.426 4.565 4.170 -0.051 0.000 0.291 116 I C -0.509 175.466 176.117 -0.237 0.000 1.014 116 I CA -0.915 60.243 61.300 -0.237 0.000 1.093 116 I CB 1.814 39.605 38.000 -0.348 0.000 1.267 116 I HN 0.459 nan 8.210 nan 0.000 0.431 117 K N 6.199 126.393 120.400 -0.343 0.000 2.394 117 K HA 0.382 4.671 4.320 -0.051 0.000 0.260 117 K C -1.795 174.541 176.600 -0.439 0.000 0.967 117 K CA -0.409 55.725 56.287 -0.256 0.000 0.855 117 K CB 1.120 33.508 32.500 -0.187 0.000 1.101 117 K HN 0.492 nan 8.250 nan 0.000 0.433 118 W N 3.081 124.173 121.300 -0.348 0.000 2.338 118 W HA 0.233 4.861 4.660 -0.053 0.000 0.307 118 W C 0.032 176.078 176.519 -0.789 0.000 1.167 118 W CA -0.413 56.523 57.345 -0.681 0.000 1.208 118 W CB 1.225 30.199 29.460 -0.810 0.000 1.228 118 W HN 0.479 nan 8.180 nan 0.000 0.499 119 E N 3.869 123.745 120.200 -0.539 0.000 2.207 119 E HA 0.153 4.473 4.350 -0.051 0.000 0.250 119 E C -1.401 175.065 176.600 -0.223 0.000 0.890 119 E CA -0.771 55.430 56.400 -0.332 0.000 0.749 119 E CB 0.473 30.087 29.700 -0.144 0.000 1.193 119 E HN 0.495 nan 8.360 nan 0.000 0.423 120 W N 5.664 127.031 121.300 0.112 0.000 2.585 120 W HA 0.190 4.819 4.660 -0.053 0.000 0.337 120 W C 0.643 177.186 176.519 0.041 0.000 1.226 120 W CA -0.983 56.407 57.345 0.074 0.000 1.463 120 W CB 0.310 29.790 29.460 0.034 0.000 1.458 120 W HN 0.187 nan 8.180 nan 0.000 0.458 121 V N 0.704 120.765 119.914 0.245 0.000 3.036 121 V HA 0.463 4.553 4.120 -0.051 0.000 0.308 121 V C 0.265 176.403 176.094 0.072 0.000 1.070 121 V CA -1.422 60.938 62.300 0.099 0.000 1.056 121 V CB 1.090 32.934 31.823 0.035 0.000 1.084 121 V HN 0.285 nan 8.190 nan 0.000 0.471 122 K N 1.726 122.103 120.400 -0.039 0.000 2.183 122 K HA 0.389 4.679 4.320 -0.051 0.000 0.274 122 K C 1.334 177.873 176.600 -0.102 0.000 1.009 122 K CA 0.245 56.480 56.287 -0.086 0.000 0.888 122 K CB 1.585 33.938 32.500 -0.245 0.000 1.078 122 K HN 0.997 nan 8.250 nan 0.000 0.459 123 G N 2.626 111.431 108.800 0.008 0.000 2.505 123 G HA2 -0.296 3.634 3.960 -0.051 0.000 0.220 123 G HA3 -0.296 3.634 3.960 -0.051 0.000 0.220 123 G C 1.057 175.980 174.900 0.039 0.000 1.145 123 G CA 1.077 46.205 45.100 0.047 0.000 0.761 123 G HN 0.839 nan 8.290 nan 0.000 0.571 124 H N -0.774 118.309 119.070 0.021 0.000 2.539 124 H HA 0.528 5.054 4.556 -0.051 0.000 0.267 124 H C 1.075 176.403 175.328 0.001 0.000 0.982 124 H CA 0.688 56.743 56.048 0.012 0.000 1.146 124 H CB 0.101 29.871 29.762 0.013 0.000 1.382 124 H HN 0.307 nan 8.280 nan 0.000 0.577 125 A N 0.842 123.464 122.820 -0.330 0.000 2.676 125 A HA 0.454 4.743 4.320 -0.051 0.000 0.258 125 A C 0.907 178.349 177.584 -0.237 0.000 0.898 125 A CA -0.031 51.846 52.037 -0.266 0.000 1.087 125 A CB -0.209 18.552 19.000 -0.399 0.000 1.214 125 A HN 0.496 nan 8.150 nan 0.000 0.474 126 G N -0.651 108.038 108.800 -0.185 0.000 2.563 126 G HA2 0.479 4.409 3.960 -0.051 0.000 0.283 126 G HA3 0.479 4.409 3.960 -0.051 0.000 0.283 126 G C -0.153 174.552 174.900 -0.324 0.000 1.309 126 G CA -0.382 44.564 45.100 -0.257 0.000 1.022 126 G HN 0.462 nan 8.290 nan 0.000 0.501 127 H N -0.321 118.781 119.070 0.053 0.000 2.509 127 H HA 0.179 4.704 4.556 -0.052 0.000 0.359 127 H C -1.340 173.955 175.328 -0.056 0.000 1.253 127 H CA -1.773 54.279 56.048 0.007 0.000 1.373 127 H CB 1.011 30.789 29.762 0.026 0.000 1.555 127 H HN 0.123 nan 8.280 nan 0.000 0.586 128 P HA -0.163 nan 4.420 nan 0.000 0.218 128 P C 0.818 178.053 177.300 -0.110 0.000 1.146 128 P CA 1.479 64.559 63.100 -0.034 0.000 0.820 128 P CB 0.359 32.034 31.700 -0.041 0.000 0.778 129 E N -0.815 119.234 120.200 -0.251 0.000 2.107 129 E HA -0.126 4.193 4.350 -0.051 0.000 0.191 129 E C 1.681 178.162 176.600 -0.198 0.000 0.982 129 E CA 1.030 57.154 56.400 -0.460 0.000 0.809 129 E CB -0.930 27.943 29.700 -1.378 0.000 0.756 129 E HN 0.386 nan 8.360 nan 0.000 0.459 130 N N 0.928 119.611 118.700 -0.028 0.000 2.120 130 N HA -0.144 4.565 4.740 -0.051 0.000 0.188 130 N C 1.412 176.956 175.510 0.056 0.000 1.024 130 N CA 1.289 54.403 53.050 0.107 0.000 0.852 130 N CB -0.071 38.505 38.487 0.149 0.000 1.003 130 N HN 0.233 nan 8.380 nan 0.000 0.424 131 E N 0.437 120.648 120.200 0.018 0.000 2.110 131 E HA -0.183 4.137 4.350 -0.051 0.000 0.193 131 E C 1.974 178.584 176.600 0.016 0.000 0.988 131 E CA 0.726 57.137 56.400 0.018 0.000 0.804 131 E CB -0.065 29.638 29.700 0.005 0.000 0.745 131 E HN 0.307 nan 8.360 nan 0.000 0.458 132 R N 0.425 120.923 120.500 -0.003 0.000 2.092 132 R HA -0.109 4.200 4.340 -0.051 0.000 0.231 132 R C 2.219 178.536 176.300 0.030 0.000 1.119 132 R CA 1.302 57.401 56.100 -0.001 0.000 0.970 132 R CB -0.280 30.002 30.300 -0.030 0.000 0.864 132 R HN 0.204 nan 8.270 nan 0.000 0.440 133 C N 0.525 119.858 119.300 0.055 0.000 2.429 133 C HA -0.105 4.324 4.460 -0.051 0.000 0.277 133 C C 2.307 177.353 174.990 0.094 0.000 1.262 133 C CA 1.078 60.158 59.018 0.104 0.000 1.733 133 C CB -0.827 27.006 27.740 0.154 0.000 2.010 133 C HN 0.630 nan 8.230 nan 0.000 0.483 134 D N 0.610 121.057 120.400 0.078 0.000 2.104 134 D HA -0.174 4.436 4.640 -0.051 0.000 0.194 134 D C 2.159 178.489 176.300 0.049 0.000 0.994 134 D CA 1.611 55.652 54.000 0.067 0.000 0.830 134 D CB -0.429 40.407 40.800 0.061 0.000 0.959 134 D HN 0.571 nan 8.370 nan 0.000 0.452 135 E N -0.597 119.625 120.200 0.036 0.000 2.077 135 E HA -0.137 4.183 4.350 -0.051 0.000 0.193 135 E C 2.444 179.055 176.600 0.018 0.000 0.989 135 E CA 0.575 56.989 56.400 0.022 0.000 0.800 135 E CB -0.083 29.625 29.700 0.014 0.000 0.746 135 E HN 0.349 nan 8.360 nan 0.000 0.452 136 L N 0.260 121.497 121.223 0.024 0.000 2.017 136 L HA -0.172 4.137 4.340 -0.051 0.000 0.208 136 L C 2.674 179.547 176.870 0.006 0.000 1.073 136 L CA 1.120 55.967 54.840 0.012 0.000 0.745 136 L CB -0.486 41.590 42.059 0.029 0.000 0.894 136 L HN 0.171 nan 8.230 nan 0.000 0.432 137 A N 0.127 122.969 122.820 0.038 0.000 1.883 137 A HA -0.242 4.047 4.320 -0.051 0.000 0.217 137 A C 2.388 179.990 177.584 0.029 0.000 1.186 137 A CA 1.781 53.847 52.037 0.049 0.000 0.624 137 A CB -0.552 18.506 19.000 0.096 0.000 0.822 137 A HN 0.327 nan 8.150 nan 0.000 0.444 138 R N -0.765 119.752 120.500 0.028 0.000 2.073 138 R HA -0.086 4.224 4.340 -0.051 0.000 0.234 138 R C 2.533 178.836 176.300 0.004 0.000 1.134 138 R CA 1.252 57.363 56.100 0.018 0.000 0.952 138 R CB -0.514 29.797 30.300 0.019 0.000 0.850 138 R HN 0.524 nan 8.270 nan 0.000 0.433 139 A N 1.301 124.118 122.820 -0.004 0.000 1.902 139 A HA -0.119 4.170 4.320 -0.051 0.000 0.217 139 A C 2.382 179.950 177.584 -0.027 0.000 1.181 139 A CA 1.698 53.726 52.037 -0.015 0.000 0.623 139 A CB -0.609 18.380 19.000 -0.018 0.000 0.818 139 A HN 0.409 nan 8.150 nan 0.000 0.443 140 A N -0.093 122.704 122.820 -0.038 0.000 1.902 140 A HA 0.147 4.436 4.320 -0.051 0.000 0.217 140 A C 2.457 180.018 177.584 -0.039 0.000 1.181 140 A CA 2.055 54.054 52.037 -0.062 0.000 0.623 140 A CB -0.999 17.934 19.000 -0.111 0.000 0.818 140 A HN 1.130 nan 8.150 nan 0.000 0.443 141 A N -1.622 121.192 122.820 -0.011 0.000 2.121 141 A HA -0.009 4.281 4.320 -0.051 0.000 0.218 141 A C 1.954 179.535 177.584 -0.005 0.000 1.154 141 A CA 1.630 53.670 52.037 0.005 0.000 0.679 141 A CB -0.370 18.640 19.000 0.017 0.000 0.795 141 A HN 0.406 nan 8.150 nan 0.000 0.458 142 M N -0.863 118.730 119.600 -0.012 0.000 2.514 142 M HA 0.102 4.551 4.480 -0.051 0.000 0.258 142 M C 0.675 176.963 176.300 -0.020 0.000 1.119 142 M CA 0.562 55.855 55.300 -0.013 0.000 1.111 142 M CB -0.915 31.678 32.600 -0.012 0.000 1.390 142 M HN 0.571 nan 8.290 nan 0.000 0.475 143 N N 1.260 119.942 118.700 -0.029 0.000 2.726 143 N HA 0.189 4.899 4.740 -0.051 0.000 0.253 143 N C -2.810 172.667 175.510 -0.055 0.000 1.530 143 N CA -0.972 52.055 53.050 -0.038 0.000 0.772 143 N CB 1.768 40.232 38.487 -0.039 0.000 1.220 143 N HN -0.089 nan 8.380 nan 0.000 0.508 144 P HA 0.198 nan 4.420 nan 0.000 0.280 144 P C 0.340 177.585 177.300 -0.092 0.000 1.244 144 P CA 0.028 63.083 63.100 -0.075 0.000 0.784 144 P CB 1.621 33.301 31.700 -0.033 0.000 0.913 145 T N -0.475 113.989 114.554 -0.150 0.000 2.975 145 T HA 0.289 4.609 4.350 -0.051 0.000 0.261 145 T C 0.613 175.219 174.700 -0.158 0.000 0.984 145 T CA -0.049 61.974 62.100 -0.128 0.000 0.911 145 T CB -0.091 68.711 68.868 -0.111 0.000 1.127 145 T HN 0.170 nan 8.240 nan 0.000 0.514 146 L N 0.835 121.889 121.223 -0.282 0.000 2.313 146 L HA 0.680 4.989 4.340 -0.051 0.000 0.268 146 L C -0.213 176.601 176.870 -0.093 0.000 1.010 146 L CA -1.184 53.478 54.840 -0.296 0.000 0.814 146 L CB 1.923 43.590 42.059 -0.654 0.000 1.304 146 L HN 0.098 nan 8.230 nan 0.000 0.441 147 E N 0.676 120.921 120.200 0.074 0.000 2.166 147 E HA 0.110 4.430 4.350 -0.051 0.000 0.275 147 E C -1.415 175.403 176.600 0.362 0.000 0.941 147 E CA -0.685 55.828 56.400 0.188 0.000 0.784 147 E CB 1.498 31.265 29.700 0.112 0.000 1.115 147 E HN 0.439 nan 8.360 nan 0.000 0.399 148 D N 3.466 124.065 120.400 0.331 0.000 2.441 148 D HA 0.089 4.698 4.640 -0.051 0.000 0.221 148 D C 0.506 176.888 176.300 0.137 0.000 1.156 148 D CA 0.049 54.145 54.000 0.159 0.000 0.896 148 D CB 1.130 41.905 40.800 -0.041 0.000 1.028 148 D HN 0.368 nan 8.370 nan 0.000 0.509 149 T N 2.132 116.755 114.554 0.114 0.000 2.708 149 T HA -0.049 4.271 4.350 -0.051 0.000 0.266 149 T C 1.662 176.398 174.700 0.059 0.000 1.037 149 T CA 1.459 63.609 62.100 0.083 0.000 1.146 149 T CB -0.121 68.787 68.868 0.066 0.000 0.865 149 T HN 0.560 nan 8.240 nan 0.000 0.435 150 G N -0.429 108.394 108.800 0.038 0.000 2.956 150 G HA2 0.020 3.950 3.960 -0.051 0.000 0.207 150 G HA3 0.020 3.950 3.960 -0.051 0.000 0.207 150 G C 0.222 175.137 174.900 0.025 0.000 1.162 150 G CA -0.334 44.772 45.100 0.011 0.000 0.796 150 G HN 0.514 nan 8.290 nan 0.000 0.527 151 Y N 1.483 121.762 120.300 -0.035 0.000 2.425 151 Y HA 0.451 4.972 4.550 -0.049 0.000 0.331 151 Y C 0.085 175.972 175.900 -0.021 0.000 1.157 151 Y CA -0.528 57.553 58.100 -0.033 0.000 1.372 151 Y CB 0.668 39.109 38.460 -0.031 0.000 1.253 151 Y HN 0.213 nan 8.280 nan 0.000 0.536 152 Q N 3.414 122.550 119.800 -1.105 0.000 2.340 152 Q HA 0.345 4.654 4.340 -0.051 0.000 0.276 152 Q C 0.134 175.620 176.000 -0.857 0.000 1.048 152 Q CA -0.779 54.552 55.803 -0.788 0.000 0.832 152 Q CB 2.089 30.615 28.738 -0.353 0.000 1.373 152 Q HN 0.565 nan 8.270 nan 0.000 0.409 153 V N -0.125 119.491 119.914 -0.496 0.000 2.626 153 V HA -0.172 3.918 4.120 -0.051 0.000 0.252 153 V C 0.764 176.773 176.094 -0.142 0.000 1.067 153 V CA 1.453 63.620 62.300 -0.221 0.000 1.081 153 V CB -0.621 31.154 31.823 -0.081 0.000 0.686 153 V HN 0.637 nan 8.190 nan 0.000 0.468 154 E N 0.674 120.777 120.200 -0.161 0.000 4.428 154 E HA 0.114 4.434 4.350 -0.051 0.000 0.575 154 E C 0.923 177.462 176.600 -0.101 0.000 0.701 154 E CA 0.148 56.478 56.400 -0.118 0.000 3.828 154 E CB -0.703 28.923 29.700 -0.122 0.000 2.242 154 E HN 0.140 nan 8.360 nan 0.000 0.355 155 V N 0.000 119.857 119.914 -0.095 0.000 2.409 155 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 155 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 155 V CB 0.000 31.776 31.823 -0.079 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556