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 2han_1_B DATA FIRST_RESID 1 DATA SEQUENCE RVQEELCLVC GDRASGYHYN ALTCEGCKGF FRRSVTKSAV YCCKFGRACE DATA SEQUENCE MDMYMRRKCQ ECRLKKCLAV GMRPECVVPE NQCAMKR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 V N 4.096 124.011 119.914 0.001 0.000 2.381 2 V HA 0.129 4.249 4.120 0.000 0.000 0.257 2 V C 0.667 176.761 176.094 -0.001 0.000 1.057 2 V CA 0.470 62.770 62.300 -0.000 0.000 1.013 2 V CB 1.092 32.916 31.823 0.002 0.000 1.069 2 V HN 0.423 nan 8.190 nan 0.000 0.484 3 Q N 2.932 122.730 119.800 -0.003 0.000 2.302 3 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 3 Q C 0.698 176.695 176.000 -0.005 0.000 0.936 3 Q CA 0.573 56.373 55.803 -0.004 0.000 0.886 3 Q CB 0.960 29.696 28.738 -0.004 0.000 0.986 3 Q HN 0.787 nan 8.270 nan 0.000 0.487 4 E N 0.660 120.855 120.200 -0.008 0.000 2.321 4 E HA 0.114 4.464 4.350 0.000 0.000 0.281 4 E C -1.333 175.257 176.600 -0.017 0.000 0.910 4 E CA -0.248 56.145 56.400 -0.011 0.000 0.770 4 E CB 1.622 31.315 29.700 -0.011 0.000 1.225 4 E HN -0.058 nan 8.360 nan 0.000 0.417 5 E N 2.981 123.167 120.200 -0.023 0.000 2.290 5 E HA 0.196 4.546 4.350 0.000 0.000 0.277 5 E C -0.506 176.067 176.600 -0.045 0.000 1.035 5 E CA -0.406 55.970 56.400 -0.040 0.000 0.873 5 E CB 0.779 30.446 29.700 -0.055 0.000 1.029 5 E HN 0.275 nan 8.360 nan 0.000 0.419 6 L N 2.326 123.519 121.223 -0.050 0.000 2.317 6 L HA 0.183 4.523 4.340 0.000 0.000 0.281 6 L C 0.059 176.896 176.870 -0.055 0.000 1.024 6 L CA -0.883 53.932 54.840 -0.042 0.000 0.810 6 L CB 1.258 43.299 42.059 -0.030 0.000 1.240 6 L HN 0.612 nan 8.230 nan 0.000 0.427 7 C N 4.641 123.917 119.300 -0.041 0.000 2.651 7 C HA 0.160 4.620 4.460 0.000 0.000 0.410 7 C C 2.023 176.993 174.990 -0.033 0.000 1.372 7 C CA -0.451 58.545 59.018 -0.037 0.000 1.707 7 C CB -0.969 26.760 27.740 -0.018 0.000 2.501 7 C HN 0.810 nan 8.230 nan 0.000 0.598 8 L N 5.314 126.515 121.223 -0.037 0.000 2.265 8 L HA -0.091 4.249 4.340 0.000 0.000 0.215 8 L C 2.164 179.025 176.870 -0.016 0.000 1.117 8 L CA 0.915 55.740 54.840 -0.025 0.000 0.782 8 L CB -0.367 41.678 42.059 -0.023 0.000 0.914 8 L HN 0.765 nan 8.230 nan 0.000 0.441 9 V N -0.799 119.106 119.914 -0.015 0.000 2.331 9 V HA -0.204 3.916 4.120 0.000 0.000 0.242 9 V C 2.058 178.139 176.094 -0.022 0.000 1.034 9 V CA 1.716 64.010 62.300 -0.011 0.000 1.027 9 V CB 0.197 32.020 31.823 -0.001 0.000 0.667 9 V HN 0.768 nan 8.190 nan 0.000 0.457 10 C N -1.133 118.151 119.300 -0.026 0.000 3.491 10 C HA 0.678 5.138 4.460 0.000 0.000 0.298 10 C C 1.872 176.848 174.990 -0.023 0.000 1.424 10 C CA -0.014 58.985 59.018 -0.032 0.000 1.772 10 C CB 0.136 27.848 27.740 -0.047 0.000 2.447 10 C HN 0.933 nan 8.230 nan 0.000 0.670 11 G N 1.442 110.229 108.800 -0.021 0.000 2.184 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 11 G C -0.159 174.731 174.900 -0.017 0.000 0.975 11 G CA 0.711 45.800 45.100 -0.018 0.000 0.642 11 G HN 0.706 nan 8.290 nan 0.000 0.536 12 D N -0.046 120.345 120.400 -0.016 0.000 2.352 12 D HA 0.246 4.886 4.640 0.000 0.000 0.238 12 D C 1.053 177.344 176.300 -0.014 0.000 1.286 12 D CA -0.476 53.516 54.000 -0.013 0.000 0.923 12 D CB 0.262 41.054 40.800 -0.012 0.000 1.146 12 D HN 0.364 nan 8.370 nan 0.000 0.471 13 R N 0.391 120.885 120.500 -0.011 0.000 2.401 13 R HA 0.358 4.698 4.340 0.000 0.000 0.299 13 R C -0.758 175.535 176.300 -0.011 0.000 1.064 13 R CA -0.499 55.593 56.100 -0.012 0.000 1.000 13 R CB 0.122 30.417 30.300 -0.008 0.000 0.973 13 R HN 0.370 nan 8.270 nan 0.000 0.438 14 A N 3.025 125.830 122.820 -0.025 0.000 2.388 14 A HA 0.147 4.467 4.320 0.000 0.000 0.257 14 A C 0.953 178.533 177.584 -0.008 0.000 1.095 14 A CA -0.048 51.973 52.037 -0.028 0.000 0.791 14 A CB 0.708 19.651 19.000 -0.095 0.000 1.029 14 A HN 0.942 nan 8.150 nan 0.000 0.489 15 S N 1.196 116.931 115.700 0.060 0.000 2.535 15 S HA 0.516 4.986 4.470 0.000 0.000 0.214 15 S C 0.795 175.433 174.600 0.064 0.000 0.980 15 S CA 0.471 58.726 58.200 0.090 0.000 0.907 15 S CB -0.252 63.032 63.200 0.139 0.000 0.790 15 S HN 2.328 nan 8.310 nan 0.000 0.510 16 G N -0.239 108.518 108.800 -0.072 0.000 2.359 16 G HA2 0.321 4.281 3.960 0.000 0.000 0.293 16 G HA3 0.321 4.281 3.960 0.000 0.000 0.293 16 G C -1.988 172.483 174.900 -0.715 0.000 1.300 16 G CA -1.140 43.769 45.100 -0.319 0.000 0.888 16 G HN 0.140 nan 8.290 nan 0.000 0.541 17 Y N 1.729 121.710 120.300 -0.533 0.000 2.365 17 Y HA 0.539 5.090 4.550 0.000 0.000 0.340 17 Y C 0.627 176.124 175.900 -0.673 0.000 1.016 17 Y CA -0.082 57.758 58.100 -0.433 0.000 1.196 17 Y CB 1.080 39.403 38.460 -0.228 0.000 1.167 17 Y HN 0.333 nan 8.280 nan 0.000 0.509 18 H N 4.275 123.335 119.070 -0.016 0.000 2.658 18 H HA 0.170 4.726 4.556 0.001 0.000 0.337 18 H C -0.618 174.665 175.328 -0.074 0.000 1.009 18 H CA -1.436 54.507 56.048 -0.175 0.000 1.231 18 H CB 0.713 30.403 29.762 -0.121 0.000 1.508 18 H HN 0.838 nan 8.280 nan 0.000 0.517 19 Y N 1.200 121.592 120.300 0.153 0.000 3.491 19 Y HA -0.375 4.175 4.550 0.000 0.000 0.215 19 Y C 0.985 176.913 175.900 0.046 0.000 1.219 19 Y CA 0.633 58.800 58.100 0.112 0.000 1.485 19 Y CB -1.871 36.687 38.460 0.164 0.000 1.450 19 Y HN 0.830 nan 8.280 nan 0.000 0.603 20 N N -1.820 116.955 118.700 0.126 0.000 2.901 20 N HA -0.141 4.599 4.740 0.000 0.000 0.248 20 N C -0.526 175.062 175.510 0.130 0.000 1.044 20 N CA 1.025 54.138 53.050 0.105 0.000 0.847 20 N CB -0.983 37.552 38.487 0.080 0.000 1.127 20 N HN 0.909 nan 8.380 nan 0.000 0.562 21 A N -0.328 122.563 122.820 0.119 0.000 2.449 21 A HA 0.663 4.983 4.320 0.000 0.000 0.302 21 A C -0.666 176.894 177.584 -0.039 0.000 1.048 21 A CA -0.650 51.434 52.037 0.078 0.000 0.708 21 A CB 1.153 20.153 19.000 0.000 0.000 1.274 21 A HN 0.251 nan 8.150 nan 0.000 0.410 22 L N 2.903 124.008 121.223 -0.197 0.000 2.597 22 L HA 0.447 4.787 4.340 0.000 0.000 0.271 22 L C 0.503 177.264 176.870 -0.180 0.000 1.157 22 L CA 1.525 56.084 54.840 -0.469 0.000 0.928 22 L CB -0.508 41.259 42.059 -0.485 0.000 1.216 22 L HN 0.909 nan 8.230 nan 0.000 0.481 23 T N 1.184 115.693 114.554 -0.074 0.000 2.843 23 T HA 0.533 4.883 4.350 0.000 0.000 0.302 23 T C 0.086 174.851 174.700 0.109 0.000 1.232 23 T CA -0.615 61.518 62.100 0.055 0.000 1.009 23 T CB 0.671 69.608 68.868 0.115 0.000 1.254 23 T HN 0.777 nan 8.240 nan 0.000 0.504 24 C N 0.672 120.000 119.300 0.048 0.000 2.470 24 C HA 0.591 5.051 4.460 0.000 0.000 0.350 24 C C 1.929 176.904 174.990 -0.024 0.000 1.341 24 C CA -0.537 58.495 59.018 0.024 0.000 2.440 24 C CB -0.045 27.698 27.740 0.004 0.000 2.295 24 C HN 0.924 nan 8.230 nan 0.000 0.645 25 E N 0.944 121.118 120.200 -0.043 0.000 2.110 25 E HA -0.027 4.323 4.350 0.000 0.000 0.193 25 E C 2.257 178.839 176.600 -0.030 0.000 0.988 25 E CA 1.792 58.140 56.400 -0.087 0.000 0.804 25 E CB -0.820 28.853 29.700 -0.046 0.000 0.745 25 E HN 1.008 nan 8.360 nan 0.000 0.458 26 G N 0.868 109.670 108.800 0.004 0.000 2.459 26 G HA2 -0.293 3.668 3.960 0.000 0.000 0.217 26 G HA3 -0.293 3.668 3.960 0.000 0.000 0.217 26 G C 1.927 176.885 174.900 0.098 0.000 1.183 26 G CA 1.151 46.273 45.100 0.037 0.000 0.776 26 G HN 0.323 nan 8.290 nan 0.000 0.552 27 C N 0.258 119.609 119.300 0.083 0.000 2.440 27 C HA 0.075 4.535 4.460 0.000 0.000 0.278 27 C C 2.742 177.886 174.990 0.255 0.000 1.295 27 C CA 1.032 60.153 59.018 0.171 0.000 1.738 27 C CB -0.587 27.209 27.740 0.094 0.000 1.987 27 C HN 0.601 nan 8.230 nan 0.000 0.492 28 K N 1.026 121.503 120.400 0.128 0.000 2.020 28 K HA -0.172 4.148 4.320 0.000 0.000 0.212 28 K C 2.069 178.820 176.600 0.252 0.000 1.050 28 K CA 2.201 58.574 56.287 0.144 0.000 0.929 28 K CB -0.646 31.678 32.500 -0.294 0.000 0.714 28 K HN 0.504 nan 8.250 nan 0.000 0.443 29 G N 0.368 109.263 108.800 0.158 0.000 2.394 29 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 29 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 29 G C 1.353 176.354 174.900 0.168 0.000 1.165 29 G CA 0.529 45.715 45.100 0.143 0.000 0.784 29 G HN 0.434 nan 8.290 nan 0.000 0.535 30 F N 0.790 120.797 119.950 0.095 0.000 2.126 30 F HA -0.004 4.523 4.527 -0.001 0.000 0.299 30 F C 2.101 177.987 175.800 0.143 0.000 1.096 30 F CA 1.402 59.459 58.000 0.096 0.000 1.255 30 F CB -0.327 38.718 39.000 0.076 0.000 0.997 30 F HN 0.127 nan 8.300 nan 0.000 0.479 31 F N 1.295 121.240 119.950 -0.008 0.000 2.084 31 F HA -0.098 4.429 4.527 0.000 0.000 0.296 31 F C 2.786 178.453 175.800 -0.222 0.000 1.111 31 F CA 2.099 60.023 58.000 -0.127 0.000 1.224 31 F CB -0.815 38.219 39.000 0.057 0.000 0.991 31 F HN -0.103 nan 8.300 nan 0.000 0.471 32 R N 0.366 120.812 120.500 -0.089 0.000 2.094 32 R HA -0.217 4.123 4.340 0.000 0.000 0.239 32 R C 2.452 178.595 176.300 -0.262 0.000 1.137 32 R CA 2.182 58.150 56.100 -0.219 0.000 0.943 32 R CB -0.322 30.011 30.300 0.054 0.000 0.850 32 R HN 0.281 nan 8.270 nan 0.000 0.433 33 R N -0.408 119.979 120.500 -0.188 0.000 2.092 33 R HA -0.037 4.303 4.340 0.000 0.000 0.231 33 R C 2.510 178.651 176.300 -0.264 0.000 1.119 33 R CA 1.637 57.632 56.100 -0.175 0.000 0.970 33 R CB -0.183 30.059 30.300 -0.095 0.000 0.864 33 R HN 0.198 nan 8.270 nan 0.000 0.440 34 S N 0.318 115.770 115.700 -0.414 0.000 2.370 34 S HA -0.108 4.362 4.470 0.000 0.000 0.226 34 S C 2.072 176.423 174.600 -0.416 0.000 1.033 34 S CA 1.276 59.221 58.200 -0.424 0.000 1.011 34 S CB -0.097 62.761 63.200 -0.571 0.000 0.852 34 S HN 0.083 nan 8.310 nan 0.000 0.457 35 V N 2.025 121.619 119.914 -0.534 0.000 2.379 35 V HA -0.131 3.989 4.120 0.000 0.000 0.245 35 V C 2.857 178.756 176.094 -0.325 0.000 1.044 35 V CA 1.959 63.959 62.300 -0.501 0.000 1.036 35 V CB -1.389 30.002 31.823 -0.721 0.000 0.664 35 V HN 0.747 nan 8.190 nan 0.000 0.453 36 T N -1.440 112.946 114.554 -0.280 0.000 2.833 36 T HA -0.198 4.152 4.350 0.000 0.000 0.269 36 T C 1.604 176.210 174.700 -0.155 0.000 1.054 36 T CA 1.258 63.248 62.100 -0.183 0.000 1.135 36 T CB -0.314 68.474 68.868 -0.134 0.000 0.869 36 T HN 0.463 nan 8.240 nan 0.000 0.466 37 K N 1.084 121.380 120.400 -0.173 0.000 2.444 37 K HA 0.260 4.580 4.320 0.000 0.000 0.193 37 K C 0.499 176.994 176.600 -0.174 0.000 1.024 37 K CA 0.250 56.446 56.287 -0.151 0.000 1.077 37 K CB 0.143 32.558 32.500 -0.143 0.000 0.833 37 K HN 0.241 nan 8.250 nan 0.000 0.517 38 S N 0.678 116.256 115.700 -0.203 0.000 3.549 38 S HA -0.212 4.259 4.470 0.000 0.000 0.366 38 S C 0.171 174.623 174.600 -0.247 0.000 1.012 38 S CA 0.336 58.414 58.200 -0.204 0.000 1.141 38 S CB -1.604 61.507 63.200 -0.148 0.000 0.910 38 S HN 0.574 nan 8.310 nan 0.000 0.471 39 A N 0.459 123.074 122.820 -0.343 0.000 2.498 39 A HA 0.501 4.821 4.320 0.000 0.000 0.239 39 A C 0.398 177.629 177.584 -0.589 0.000 1.068 39 A CA 0.006 51.736 52.037 -0.512 0.000 0.766 39 A CB 0.455 18.994 19.000 -0.769 0.000 1.003 39 A HN 0.681 nan 8.150 nan 0.000 0.497 40 V N 3.588 123.199 119.914 -0.504 0.000 2.378 40 V HA 0.351 4.472 4.120 0.000 0.000 0.288 40 V C -0.734 175.166 176.094 -0.323 0.000 1.016 40 V CA -0.258 61.833 62.300 -0.348 0.000 0.840 40 V CB 0.463 32.186 31.823 -0.166 0.000 0.994 40 V HN 0.816 nan 8.190 nan 0.000 0.431 41 Y N 2.306 122.615 120.300 0.016 0.000 2.488 41 Y HA 0.636 5.185 4.550 -0.001 0.000 0.325 41 Y C 0.377 176.290 175.900 0.021 0.000 1.204 41 Y CA -0.689 57.430 58.100 0.031 0.000 1.229 41 Y CB 1.816 40.321 38.460 0.076 0.000 1.274 41 Y HN 0.598 nan 8.280 nan 0.000 0.493 42 C N 2.594 122.008 119.300 0.189 0.000 2.478 42 C HA 0.384 4.844 4.460 0.000 0.000 0.334 42 C C -0.113 174.902 174.990 0.043 0.000 1.106 42 C CA -1.137 57.932 59.018 0.085 0.000 1.363 42 C CB -1.031 26.733 27.740 0.041 0.000 1.941 42 C HN 0.992 nan 8.230 nan 0.000 0.436 43 C N 7.005 126.332 119.300 0.045 0.000 2.633 43 C HA 0.277 4.737 4.460 0.000 0.000 0.415 43 C C 1.404 176.335 174.990 -0.098 0.000 1.393 43 C CA 0.159 59.184 59.018 0.012 0.000 1.700 43 C CB -0.801 26.990 27.740 0.086 0.000 2.541 43 C HN 0.998 nan 8.230 nan 0.000 0.603 44 K N 4.628 124.835 120.400 -0.322 0.000 2.500 44 K HA 0.284 4.604 4.320 0.000 0.000 0.206 44 K C -0.220 175.971 176.600 -0.682 0.000 1.034 44 K CA 0.127 56.131 56.287 -0.471 0.000 1.179 44 K CB -0.033 32.150 32.500 -0.528 0.000 0.884 44 K HN 0.682 nan 8.250 nan 0.000 0.493 45 F N -0.765 119.189 119.950 0.008 0.000 3.103 45 F HA 0.416 4.944 4.527 0.000 0.000 0.165 45 F C 1.739 177.546 175.800 0.012 0.000 1.556 45 F CA -1.068 56.938 58.000 0.009 0.000 0.907 45 F CB 0.063 39.067 39.000 0.006 0.000 1.988 45 F HN -0.062 nan 8.300 nan 0.000 0.364 46 G N -0.908 108.036 108.800 0.241 0.000 3.502 46 G HA2 0.241 4.201 3.960 0.000 0.000 0.267 46 G HA3 0.241 4.201 3.960 0.000 0.000 0.267 46 G C 0.356 175.314 174.900 0.097 0.000 1.090 46 G CA -0.218 44.958 45.100 0.126 0.000 0.795 46 G HN 0.407 nan 8.290 nan 0.000 0.535 47 R N -1.410 119.157 120.500 0.112 0.000 3.776 47 R HA -0.212 4.128 4.340 0.000 0.000 0.312 47 R C 0.513 176.857 176.300 0.074 0.000 1.181 47 R CA 0.743 56.895 56.100 0.086 0.000 0.836 47 R CB -1.604 28.734 30.300 0.063 0.000 1.324 47 R HN 0.747 nan 8.270 nan 0.000 0.501 48 A N -0.562 122.304 122.820 0.077 0.000 3.066 48 A HA 0.253 4.573 4.320 0.000 0.000 0.194 48 A C 0.002 177.605 177.584 0.032 0.000 0.972 48 A CA -0.376 51.691 52.037 0.050 0.000 1.183 48 A CB 0.040 19.064 19.000 0.040 0.000 1.269 48 A HN 0.254 nan 8.150 nan 0.000 0.567 49 C N 1.172 120.492 119.300 0.034 0.000 2.632 49 C HA 0.353 4.813 4.460 0.000 0.000 0.415 49 C C 0.952 175.933 174.990 -0.017 0.000 1.332 49 C CA -0.120 58.891 59.018 -0.012 0.000 1.874 49 C CB -0.284 27.444 27.740 -0.020 0.000 2.596 49 C HN 0.699 nan 8.230 nan 0.000 0.590 50 E N 2.668 122.850 120.200 -0.030 0.000 2.316 50 E HA 0.151 4.502 4.350 0.000 0.000 0.275 50 E C -0.335 176.247 176.600 -0.031 0.000 1.029 50 E CA -0.449 55.937 56.400 -0.023 0.000 0.871 50 E CB 0.474 30.160 29.700 -0.022 0.000 1.022 50 E HN 0.520 nan 8.360 nan 0.000 0.418 51 M N 4.360 123.943 119.600 -0.029 0.000 2.185 51 M HA 0.157 4.637 4.480 0.000 0.000 0.357 51 M C -0.465 175.817 176.300 -0.031 0.000 1.260 51 M CA 0.102 55.377 55.300 -0.042 0.000 1.124 51 M CB 0.427 33.000 32.600 -0.045 0.000 1.600 51 M HN 0.590 nan 8.290 nan 0.000 0.467 52 D N 1.920 122.302 120.400 -0.029 0.000 2.921 52 D HA 0.317 4.957 4.640 0.000 0.000 0.329 52 D C 0.343 176.636 176.300 -0.012 0.000 1.293 52 D CA -0.634 53.359 54.000 -0.012 0.000 0.964 52 D CB 0.487 41.291 40.800 0.007 0.000 1.435 52 D HN 0.457 nan 8.370 nan 0.000 0.548 53 M N -1.119 118.487 119.600 0.010 0.000 2.374 53 M HA -0.020 4.460 4.480 0.000 0.000 0.264 53 M C 1.314 177.638 176.300 0.039 0.000 1.067 53 M CA 1.124 56.430 55.300 0.009 0.000 1.103 53 M CB -0.238 32.371 32.600 0.014 0.000 1.402 53 M HN 0.472 nan 8.290 nan 0.000 0.444 54 Y N 0.419 120.681 120.300 -0.063 0.000 2.201 54 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 54 Y C 2.128 177.981 175.900 -0.079 0.000 1.119 54 Y CA 1.264 59.325 58.100 -0.065 0.000 1.127 54 Y CB 0.074 38.496 38.460 -0.064 0.000 1.019 54 Y HN 0.021 nan 8.280 nan 0.000 0.514 55 M N 1.416 120.969 119.600 -0.080 0.000 2.557 55 M HA -0.056 4.424 4.480 0.000 0.000 0.259 55 M C 2.055 178.235 176.300 -0.199 0.000 1.086 55 M CA 1.177 56.368 55.300 -0.181 0.000 1.096 55 M CB -1.029 31.522 32.600 -0.081 0.000 1.424 55 M HN 0.480 nan 8.290 nan 0.000 0.488 56 R N 0.425 120.814 120.500 -0.186 0.000 2.115 56 R HA -0.098 4.242 4.340 0.000 0.000 0.230 56 R C 1.611 177.733 176.300 -0.297 0.000 1.111 56 R CA 1.202 57.156 56.100 -0.243 0.000 0.976 56 R CB -0.423 29.750 30.300 -0.211 0.000 0.870 56 R HN 0.365 nan 8.270 nan 0.000 0.445 57 R N 0.243 120.589 120.500 -0.258 0.000 2.280 57 R HA 0.190 4.530 4.340 0.000 0.000 0.195 57 R C 1.512 177.682 176.300 -0.217 0.000 0.935 57 R CA 0.212 56.175 56.100 -0.229 0.000 1.033 57 R CB 0.136 30.330 30.300 -0.178 0.000 0.964 57 R HN 0.130 nan 8.270 nan 0.000 0.489 58 K N 0.239 120.495 120.400 -0.241 0.000 2.242 58 K HA 0.097 4.417 4.320 0.000 0.000 0.200 58 K C 0.280 176.893 176.600 0.023 0.000 1.050 58 K CA 0.354 56.563 56.287 -0.129 0.000 0.981 58 K CB 0.609 32.977 32.500 -0.221 0.000 0.795 58 K HN 0.039 nan 8.250 nan 0.000 0.477 59 C N 2.109 121.383 119.300 -0.044 0.000 2.534 59 C HA 0.283 4.743 4.460 0.000 0.000 0.309 59 C C 1.085 175.989 174.990 -0.144 0.000 1.072 59 C CA -0.656 58.368 59.018 0.010 0.000 1.441 59 C CB 0.081 27.900 27.740 0.133 0.000 1.906 59 C HN 0.353 nan 8.230 nan 0.000 0.429 60 Q N 0.985 120.640 119.800 -0.241 0.000 2.119 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 60 Q C 2.002 177.887 176.000 -0.191 0.000 0.972 60 Q CA 1.943 57.479 55.803 -0.444 0.000 0.847 60 Q CB 0.007 28.156 28.738 -0.982 0.000 0.903 60 Q HN 0.913 nan 8.270 nan 0.000 0.433 61 E N -0.462 119.733 120.200 -0.009 0.000 2.058 61 E HA -0.206 4.144 4.350 0.000 0.000 0.194 61 E C 1.514 178.208 176.600 0.157 0.000 0.997 61 E CA 1.529 58.050 56.400 0.201 0.000 0.801 61 E CB -0.048 29.766 29.700 0.190 0.000 0.746 61 E HN 0.421 nan 8.360 nan 0.000 0.450 62 C N 0.453 119.803 119.300 0.084 0.000 2.450 62 C HA 0.040 4.500 4.460 0.000 0.000 0.279 62 C C 2.704 177.723 174.990 0.048 0.000 1.335 62 C CA 0.489 59.548 59.018 0.069 0.000 1.749 62 C CB -1.026 26.746 27.740 0.052 0.000 1.963 62 C HN 0.471 nan 8.230 nan 0.000 0.501 63 R N 0.664 121.149 120.500 -0.024 0.000 2.083 63 R HA -0.160 4.180 4.340 0.000 0.000 0.237 63 R C 2.119 178.533 176.300 0.190 0.000 1.137 63 R CA 1.535 57.591 56.100 -0.074 0.000 0.951 63 R CB -0.468 29.532 30.300 -0.500 0.000 0.851 63 R HN 0.433 nan 8.270 nan 0.000 0.434 64 L N 1.519 122.995 121.223 0.421 0.000 2.056 64 L HA -0.126 4.214 4.340 0.000 0.000 0.207 64 L C 1.877 178.942 176.870 0.325 0.000 1.078 64 L CA 1.842 57.010 54.840 0.546 0.000 0.749 64 L CB -0.386 42.007 42.059 0.557 0.000 0.901 64 L HN 0.069 nan 8.230 nan 0.000 0.433 65 K N -0.476 120.063 120.400 0.232 0.000 2.074 65 K HA -0.277 4.043 4.320 0.000 0.000 0.209 65 K C 2.201 178.876 176.600 0.125 0.000 1.048 65 K CA 1.917 58.298 56.287 0.157 0.000 0.926 65 K CB -0.173 32.398 32.500 0.120 0.000 0.713 65 K HN 0.146 nan 8.250 nan 0.000 0.444 66 K N 1.021 121.487 120.400 0.110 0.000 2.057 66 K HA -0.086 4.234 4.320 0.000 0.000 0.206 66 K C 1.969 178.610 176.600 0.068 0.000 1.050 66 K CA 1.404 57.733 56.287 0.070 0.000 0.935 66 K CB -0.432 32.092 32.500 0.040 0.000 0.715 66 K HN 0.128 nan 8.250 nan 0.000 0.439 67 C N 0.370 119.738 119.300 0.114 0.000 2.393 67 C HA -0.117 4.343 4.460 0.000 0.000 0.276 67 C C 2.381 177.357 174.990 -0.023 0.000 1.215 67 C CA 0.592 59.636 59.018 0.043 0.000 1.743 67 C CB -0.967 26.885 27.740 0.186 0.000 2.044 67 C HN 0.462 nan 8.230 nan 0.000 0.464 68 L N 1.055 122.337 121.223 0.098 0.000 2.056 68 L HA -0.038 4.302 4.340 0.000 0.000 0.207 68 L C 2.749 179.651 176.870 0.053 0.000 1.078 68 L CA 2.194 57.093 54.840 0.099 0.000 0.749 68 L CB -1.775 40.382 42.059 0.164 0.000 0.901 68 L HN 0.344 nan 8.230 nan 0.000 0.433 69 A N -1.394 121.459 122.820 0.054 0.000 2.019 69 A HA -0.112 4.208 4.320 0.000 0.000 0.219 69 A C 2.287 179.885 177.584 0.024 0.000 1.164 69 A CA 1.328 53.389 52.037 0.040 0.000 0.644 69 A CB -0.540 18.486 19.000 0.042 0.000 0.805 69 A HN 0.219 nan 8.150 nan 0.000 0.449 70 V N -1.065 118.855 119.914 0.011 0.000 3.623 70 V HA 0.286 4.406 4.120 0.000 0.000 0.271 70 V C 1.603 177.695 176.094 -0.003 0.000 1.248 70 V CA 1.143 63.444 62.300 0.001 0.000 1.156 70 V CB -0.355 31.464 31.823 -0.007 0.000 0.870 70 V HN 1.063 nan 8.190 nan 0.000 0.453 71 G N -0.131 108.665 108.800 -0.007 0.000 2.148 71 G HA2 -0.218 3.742 3.960 0.000 0.000 0.203 71 G HA3 -0.218 3.742 3.960 0.000 0.000 0.203 71 G C 0.121 175.007 174.900 -0.024 0.000 0.993 71 G CA -0.131 44.971 45.100 0.003 0.000 0.661 71 G HN 0.377 nan 8.290 nan 0.000 0.518 72 M N 0.898 120.418 119.600 -0.133 0.000 2.269 72 M HA 0.199 4.679 4.480 0.000 0.000 0.350 72 M C 0.871 177.128 176.300 -0.070 0.000 1.429 72 M CA 0.666 55.781 55.300 -0.308 0.000 1.063 72 M CB 0.288 32.246 32.600 -1.069 0.000 1.841 72 M HN 0.149 nan 8.290 nan 0.000 0.455 73 R N 5.351 125.926 120.500 0.126 0.000 2.215 73 R HA 0.230 4.571 4.340 0.000 0.000 0.337 73 R C -1.651 174.838 176.300 0.315 0.000 1.010 73 R CA -1.562 54.667 56.100 0.214 0.000 0.871 73 R CB 0.643 31.047 30.300 0.172 0.000 1.134 73 R HN 0.442 nan 8.270 nan 0.000 0.477 74 P HA -0.193 nan 4.420 nan 0.000 0.221 74 P C 0.744 178.045 177.300 0.001 0.000 1.150 74 P CA 1.088 64.244 63.100 0.094 0.000 0.800 74 P CB 0.331 32.039 31.700 0.013 0.000 0.787 75 E N -0.007 120.223 120.200 0.050 0.000 2.409 75 E HA -0.120 4.230 4.350 0.000 0.000 0.198 75 E C 1.055 177.691 176.600 0.060 0.000 1.024 75 E CA 0.837 57.258 56.400 0.035 0.000 0.861 75 E CB -1.361 28.364 29.700 0.042 0.000 0.788 75 E HN 0.225 nan 8.360 nan 0.000 0.521 76 C N 1.304 120.673 119.300 0.115 0.000 2.697 76 C HA 0.280 4.740 4.460 0.000 0.000 0.267 76 C C 0.855 175.970 174.990 0.208 0.000 1.278 76 C CA -0.573 58.560 59.018 0.193 0.000 1.708 76 C CB -0.617 27.309 27.740 0.311 0.000 1.860 76 C HN 0.079 nan 8.230 nan 0.000 0.589 77 V N 1.717 121.628 119.914 -0.004 0.000 2.408 77 V HA 0.186 4.306 4.120 0.000 0.000 0.267 77 V C 0.554 176.638 176.094 -0.016 0.000 1.047 77 V CA 0.288 62.523 62.300 -0.109 0.000 0.937 77 V CB 0.961 32.541 31.823 -0.404 0.000 0.999 77 V HN 0.265 nan 8.190 nan 0.000 0.472 78 V N 6.772 126.720 119.914 0.057 0.000 5.825 78 V HA -0.157 3.963 4.120 0.000 0.000 0.234 78 V C -1.337 174.767 176.094 0.017 0.000 0.670 78 V CA 0.106 62.426 62.300 0.034 0.000 0.559 78 V CB -1.850 29.974 31.823 0.001 0.000 0.240 78 V HN 0.853 nan 8.190 nan 0.000 0.545 79 P HA 0.365 nan 4.420 nan 0.000 0.279 79 P C 0.071 177.382 177.300 0.019 0.000 1.282 79 P CA -0.284 62.831 63.100 0.026 0.000 0.788 79 P CB 0.745 32.471 31.700 0.043 0.000 1.139 80 E N 0.684 120.892 120.200 0.013 0.000 2.122 80 E HA 0.095 4.445 4.350 0.000 0.000 0.288 80 E C -0.234 176.374 176.600 0.013 0.000 1.260 80 E CA -0.393 56.012 56.400 0.009 0.000 1.344 80 E CB -1.419 28.283 29.700 0.003 0.000 1.337 80 E HN 0.310 nan 8.360 nan 0.000 0.484 81 N N 0.123 118.834 118.700 0.018 0.000 2.491 81 N HA 0.078 4.818 4.740 0.000 0.000 0.279 81 N C 0.718 176.237 175.510 0.015 0.000 1.236 81 N CA -0.458 52.603 53.050 0.018 0.000 0.982 81 N CB 0.337 38.839 38.487 0.024 0.000 1.194 81 N HN 0.057 nan 8.380 nan 0.000 0.582 82 Q N -0.513 119.296 119.800 0.014 0.000 2.084 82 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 82 Q C 1.631 177.639 176.000 0.012 0.000 0.978 82 Q CA 1.691 57.500 55.803 0.011 0.000 0.844 82 Q CB -0.630 28.114 28.738 0.010 0.000 0.898 82 Q HN 0.673 nan 8.270 nan 0.000 0.426 83 C N 0.312 119.622 119.300 0.016 0.000 2.403 83 C HA -0.166 4.294 4.460 0.000 0.000 0.282 83 C C 2.704 177.704 174.990 0.017 0.000 1.297 83 C CA 0.956 59.985 59.018 0.018 0.000 1.785 83 C CB -1.146 26.608 27.740 0.024 0.000 1.963 83 C HN 0.643 nan 8.230 nan 0.000 0.507 84 A N -1.035 121.795 122.820 0.017 0.000 1.943 84 A HA 0.065 4.385 4.320 0.000 0.000 0.213 84 A C 1.997 179.585 177.584 0.008 0.000 1.181 84 A CA 0.814 52.858 52.037 0.013 0.000 0.653 84 A CB -0.439 18.569 19.000 0.013 0.000 0.833 84 A HN 0.525 nan 8.150 nan 0.000 0.451 85 M N 0.139 119.743 119.600 0.007 0.000 2.202 85 M HA -0.168 4.312 4.480 0.000 0.000 0.262 85 M C 1.810 178.113 176.300 0.005 0.000 1.063 85 M CA 1.409 56.711 55.300 0.004 0.000 1.097 85 M CB -0.379 32.224 32.600 0.004 0.000 1.382 85 M HN 0.320 nan 8.290 nan 0.000 0.413 86 K N 0.302 120.706 120.400 0.007 0.000 1.974 86 K HA -0.175 4.146 4.320 0.000 0.000 0.232 86 K C 0.970 177.574 176.600 0.005 0.000 1.027 86 K CA 1.415 57.706 56.287 0.007 0.000 1.049 86 K CB -0.476 32.029 32.500 0.009 0.000 0.732 86 K HN 0.321 nan 8.250 nan 0.000 0.452 87 R N 0.000 120.504 120.500 0.007 0.000 2.786 87 R HA 0.000 4.340 4.340 0.000 0.000 0.208 87 R CA 0.000 56.103 56.100 0.006 0.000 0.921 87 R CB 0.000 30.305 30.300 0.008 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535