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 1c52_1_A DATA FIRST_RESID 1 DATA SEQUENCE QADGAKIYAQ CAGCHQQNGQ GIPGAFPPLA GHVAEILAKE GGREYLILVL DATA SEQUENCE LYGLQGQIEV KGMKYNGVMS SFAQLKDEEI AAVLNHIATA WGDAKKVKGF DATA SEQUENCE KPFTAEEVKK LRAKKLTPQQ VLAERKKLGL K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 A N 3.224 126.040 122.820 -0.006 0.000 1.641 2 A HA -0.067 nan 4.320 nan 0.000 0.211 2 A C -1.139 176.439 177.584 -0.010 0.000 1.300 2 A CA 0.680 52.712 52.037 -0.008 0.000 0.653 2 A CB -0.167 18.832 19.000 -0.003 0.000 1.164 2 A HN 0.100 8.245 8.150 -0.007 0.000 0.206 3 D N 1.687 122.074 120.400 -0.020 0.000 2.453 3 D HA 0.105 nan 4.640 nan 0.000 0.238 3 D C 0.718 176.987 176.300 -0.052 0.000 1.088 3 D CA -1.333 52.650 54.000 -0.029 0.000 0.854 3 D CB 0.849 41.631 40.800 -0.031 0.000 1.076 3 D HN -0.180 8.176 8.370 -0.023 0.000 0.533 4 G N 3.780 112.553 108.800 -0.044 0.000 2.450 4 G HA2 -0.342 nan 3.960 nan 0.000 0.220 4 G HA3 -0.342 nan 3.960 nan 0.000 0.220 4 G C 0.316 175.060 174.900 -0.261 0.000 1.130 4 G CA 2.116 47.175 45.100 -0.070 0.000 0.760 4 G HN 0.629 8.908 8.290 -0.018 0.000 0.557 5 A N 0.425 123.060 122.820 -0.309 0.000 1.969 5 A HA -0.119 nan 4.320 nan 0.000 0.218 5 A C 1.126 178.555 177.584 -0.257 0.000 1.169 5 A CA 2.468 54.180 52.037 -0.542 0.000 0.635 5 A CB -0.567 18.297 19.000 -0.227 0.000 0.810 5 A HN -0.316 7.899 8.150 -0.143 -0.150 0.445 6 K N -1.468 118.850 120.400 -0.136 0.000 2.062 6 K HA -0.169 nan 4.320 nan 0.000 0.205 6 K C 2.497 179.055 176.600 -0.069 0.000 1.051 6 K CA 1.730 57.972 56.287 -0.074 0.000 0.941 6 K CB -0.058 32.414 32.500 -0.048 0.000 0.719 6 K HN -0.788 7.462 8.250 -0.122 -0.073 0.440 7 I N 0.595 121.120 120.570 -0.076 0.000 2.361 7 I HA -0.472 nan 4.170 nan 0.000 0.251 7 I C 1.557 177.624 176.117 -0.083 0.000 1.133 7 I CA 3.683 64.945 61.300 -0.065 0.000 1.413 7 I CB 0.033 37.998 38.000 -0.059 0.000 1.073 7 I HN -0.139 8.018 8.210 -0.087 0.000 0.424 8 Y N 0.643 120.808 120.300 -0.226 0.000 2.483 8 Y HA -0.443 nan 4.550 nan 0.000 0.291 8 Y C 1.079 176.921 175.900 -0.098 0.000 1.143 8 Y CA 2.750 60.736 58.100 -0.189 0.000 1.289 8 Y CB -0.566 37.702 38.460 -0.320 0.000 0.983 8 Y HN -0.031 8.105 8.280 -0.084 0.095 0.556 9 A N -0.893 121.852 122.820 -0.124 0.000 2.024 9 A HA -0.389 nan 4.320 nan 0.000 0.220 9 A C 1.666 179.143 177.584 -0.179 0.000 1.164 9 A CA 2.774 54.738 52.037 -0.123 0.000 0.643 9 A CB -0.923 18.046 19.000 -0.052 0.000 0.806 9 A HN -0.351 7.593 8.150 -0.068 0.164 0.451 10 Q N -3.660 116.038 119.800 -0.169 0.000 2.436 10 Q HA -0.199 nan 4.340 nan 0.000 0.209 10 Q C 1.129 177.021 176.000 -0.181 0.000 0.965 10 Q CA 1.910 57.655 55.803 -0.095 0.000 0.910 10 Q CB 0.148 28.908 28.738 0.036 0.000 0.980 10 Q HN -0.156 7.893 8.270 -0.155 0.128 0.491 11 C N -3.286 115.752 119.300 -0.436 0.000 2.935 11 C HA 0.321 nan 4.460 nan 0.000 0.308 11 C C 1.070 175.755 174.990 -0.508 0.000 1.263 11 C CA -0.388 58.339 59.018 -0.485 0.000 1.738 11 C CB 0.817 28.157 27.740 -0.667 0.000 2.237 11 C HN -0.049 7.654 8.230 -0.560 0.192 0.600 12 A N 0.763 123.222 122.820 -0.603 0.000 1.972 12 A HA -0.244 nan 4.320 nan 0.000 0.219 12 A C 2.114 179.605 177.584 -0.155 0.000 1.169 12 A CA 3.195 55.051 52.037 -0.302 0.000 0.635 12 A CB -0.988 17.936 19.000 -0.126 0.000 0.810 12 A HN 0.065 7.725 8.150 -0.645 0.102 0.446 13 G N -3.185 105.502 108.800 -0.189 0.000 2.448 13 G HA2 -0.332 nan 3.960 nan 0.000 0.219 13 G HA3 -0.332 nan 3.960 nan 0.000 0.219 13 G C 0.216 174.942 174.900 -0.289 0.000 1.127 13 G CA 1.720 46.718 45.100 -0.169 0.000 0.766 13 G HN 0.438 8.604 8.290 -0.206 0.000 0.552 14 C N -0.836 118.167 119.300 -0.495 0.000 2.587 14 C HA 0.204 nan 4.460 nan 0.000 0.287 14 C C 0.915 175.608 174.990 -0.496 0.000 1.374 14 C CA 1.075 59.504 59.018 -0.982 0.000 1.770 14 C CB 0.723 27.608 27.740 -1.425 0.000 2.137 14 C HN -0.726 7.229 8.230 -0.414 0.027 0.550 15 H N -5.018 113.952 119.070 -0.166 0.000 2.548 15 H HA 0.108 nan 4.556 nan 0.000 0.268 15 H C -0.315 175.040 175.328 0.044 0.000 0.975 15 H CA 1.505 57.551 56.048 -0.002 0.000 1.195 15 H CB 0.669 30.469 29.762 0.063 0.000 1.397 15 H HN -0.076 8.029 8.280 -0.293 0.000 0.572 16 Q N -4.286 115.593 119.800 0.132 0.000 3.236 16 Q HA -0.360 nan 4.340 nan 0.000 0.024 16 Q C 1.269 177.463 176.000 0.323 0.000 1.713 16 Q CA 0.501 56.392 55.803 0.146 0.000 0.236 16 Q CB -1.921 26.861 28.738 0.073 0.000 0.735 16 Q HN -0.169 7.968 8.270 0.027 0.149 0.322 17 Q N 1.655 121.640 119.800 0.309 0.000 2.170 17 Q HA -0.308 nan 4.340 nan 0.000 0.203 17 Q C 0.982 177.255 176.000 0.455 0.000 0.976 17 Q CA 3.376 59.452 55.803 0.455 0.000 0.858 17 Q CB -0.415 28.500 28.738 0.296 0.000 0.907 17 Q HN 0.703 9.093 8.270 0.201 0.000 0.433 18 N N -4.192 114.614 118.700 0.176 0.000 2.383 18 N HA -0.099 nan 4.740 nan 0.000 0.192 18 N C 0.463 175.478 175.510 -0.824 0.000 1.141 18 N CA -0.480 52.550 53.050 -0.033 0.000 0.851 18 N CB -1.244 37.222 38.487 -0.035 0.000 0.976 18 N HN -0.558 7.882 8.380 0.123 0.014 0.465 19 G N -0.450 107.851 108.800 -0.832 0.000 2.180 19 G HA2 -0.520 nan 3.960 nan 0.000 0.263 19 G HA3 -0.520 nan 3.960 nan 0.000 0.263 19 G C 0.226 174.730 174.900 -0.659 0.000 0.989 19 G CA 1.201 45.497 45.100 -1.340 0.000 0.692 19 G HN 0.204 8.164 8.290 -0.203 0.208 0.526 20 Q N -0.121 119.467 119.800 -0.354 0.000 2.360 20 Q HA -0.076 nan 4.340 nan 0.000 0.202 20 Q C 0.974 176.949 176.000 -0.041 0.000 0.915 20 Q CA -0.089 55.608 55.803 -0.176 0.000 0.943 20 Q CB 0.520 29.182 28.738 -0.126 0.000 1.064 20 Q HN -0.040 8.331 8.270 -0.294 -0.278 0.511 21 G N 0.353 109.162 108.800 0.015 0.000 2.598 21 G HA2 -0.413 nan 3.960 nan 0.000 0.269 21 G HA3 -0.413 nan 3.960 nan 0.000 0.269 21 G C -1.485 173.493 174.900 0.130 0.000 1.289 21 G CA 0.187 45.358 45.100 0.117 0.000 0.926 21 G HN -0.251 7.905 8.290 -0.014 0.126 0.567 22 I N 0.544 121.225 120.570 0.185 0.000 2.503 22 I HA 0.236 nan 4.170 nan 0.000 0.282 22 I C -2.355 173.847 176.117 0.141 0.000 1.059 22 I CA -3.055 58.324 61.300 0.132 0.000 1.081 22 I CB 3.352 41.428 38.000 0.128 0.000 1.210 22 I HN 0.392 8.623 8.210 0.229 0.116 0.450 23 P HA -0.173 nan 4.420 nan 0.000 0.263 23 P C -0.079 177.177 177.300 -0.074 0.000 1.175 23 P CA 1.514 64.659 63.100 0.075 0.000 0.761 23 P CB -0.025 31.677 31.700 0.003 0.000 0.794 24 G N 2.241 110.870 108.800 -0.285 0.000 2.199 24 G HA2 -0.364 nan 3.960 nan 0.000 0.254 24 G HA3 -0.364 nan 3.960 nan 0.000 0.254 24 G C -1.081 173.692 174.900 -0.212 0.000 0.982 24 G CA 0.384 45.305 45.100 -0.298 0.000 0.632 24 G HN 0.719 8.638 8.290 -0.619 0.000 0.529 25 A N -0.533 122.212 122.820 -0.125 0.000 1.808 25 A HA 0.431 nan 4.320 nan 0.000 0.190 25 A C -1.808 175.456 177.584 -0.533 0.000 1.822 25 A CA -0.226 51.507 52.037 -0.507 0.000 1.090 25 A CB 2.321 20.783 19.000 -0.897 0.000 1.004 25 A HN 0.046 8.170 8.150 0.079 0.073 0.602 26 F N -2.359 117.680 119.950 0.148 0.000 2.507 26 F HA 0.558 nan 4.527 nan 0.000 0.328 26 F C -2.458 173.213 175.800 -0.216 0.000 1.136 26 F CA -4.611 53.325 58.000 -0.106 0.000 0.930 26 F CB 1.512 40.360 39.000 -0.255 0.000 1.166 26 F HN -0.266 7.889 8.300 -0.070 0.103 0.436 27 P HA 0.244 nan 4.420 nan 0.000 0.272 27 P C -2.009 175.264 177.300 -0.046 0.000 1.223 27 P CA -1.676 61.039 63.100 -0.641 0.000 0.784 27 P CB -0.631 30.573 31.700 -0.827 0.000 0.923 28 P HA 0.223 nan 4.420 nan 0.000 0.274 28 P C -0.991 176.307 177.300 -0.004 0.000 1.231 28 P CA -0.050 63.028 63.100 -0.036 0.000 0.790 28 P CB 1.195 32.859 31.700 -0.061 0.000 0.951 29 L N -1.362 119.812 121.223 -0.081 0.000 2.467 29 L HA 0.226 nan 4.340 nan 0.000 0.213 29 L C 0.410 177.281 176.870 0.002 0.000 1.053 29 L CA -0.209 54.625 54.840 -0.010 0.000 0.847 29 L CB 1.503 43.546 42.059 -0.027 0.000 1.075 29 L HN 0.623 8.616 8.230 -0.207 0.112 0.479 30 A N -2.296 120.358 122.820 -0.276 0.000 2.524 30 A HA -0.247 nan 4.320 nan 0.000 0.250 30 A C 0.394 177.990 177.584 0.021 0.000 1.078 30 A CA 1.247 53.213 52.037 -0.119 0.000 0.761 30 A CB -0.478 18.236 19.000 -0.476 0.000 1.012 30 A HN -0.125 7.587 8.150 -0.540 0.115 0.500 31 G N 5.109 113.970 108.800 0.101 0.000 2.640 31 G HA2 -0.498 nan 3.960 nan 0.000 0.226 31 G HA3 -0.498 nan 3.960 nan 0.000 0.226 31 G C 0.788 175.766 174.900 0.130 0.000 1.222 31 G CA 1.726 46.881 45.100 0.091 0.000 0.729 31 G HN 0.427 9.227 8.290 0.151 -0.419 0.516 32 H N 4.217 123.304 119.070 0.029 0.000 2.389 32 H HA -0.081 nan 4.556 nan 0.000 0.299 32 H C 1.607 176.977 175.328 0.069 0.000 1.081 32 H CA 3.183 59.255 56.048 0.040 0.000 1.345 32 H CB 0.337 30.111 29.762 0.021 0.000 1.393 32 H HN -0.539 7.748 8.280 0.204 0.115 0.520 33 V N -0.519 119.387 119.914 -0.012 0.000 2.392 33 V HA -0.509 nan 4.120 nan 0.000 0.249 33 V C 1.760 177.861 176.094 0.011 0.000 1.059 33 V CA 4.499 66.783 62.300 -0.027 0.000 1.051 33 V CB -1.311 30.561 31.823 0.082 0.000 0.658 33 V HN 0.053 8.303 8.190 0.100 0.000 0.455 34 A N -1.707 121.132 122.820 0.032 0.000 1.933 34 A HA -0.381 nan 4.320 nan 0.000 0.218 34 A C 1.961 179.564 177.584 0.031 0.000 1.175 34 A CA 3.445 55.506 52.037 0.039 0.000 0.628 34 A CB -0.896 18.121 19.000 0.030 0.000 0.814 34 A HN 0.278 8.780 8.150 0.046 -0.324 0.444 35 E N -1.966 118.243 120.200 0.015 0.000 2.077 35 E HA -0.343 nan 4.350 nan 0.000 0.193 35 E C 1.953 178.547 176.600 -0.009 0.000 0.989 35 E CA 2.639 59.051 56.400 0.020 0.000 0.800 35 E CB -0.377 29.365 29.700 0.069 0.000 0.746 35 E HN 0.020 8.282 8.360 0.016 0.108 0.452 36 I N -1.631 118.897 120.570 -0.070 0.000 2.286 36 I HA -0.342 nan 4.170 nan 0.000 0.245 36 I C 2.458 178.602 176.117 0.044 0.000 1.104 36 I CA 3.357 64.639 61.300 -0.031 0.000 1.397 36 I CB 0.323 38.297 38.000 -0.044 0.000 1.072 36 I HN -0.504 7.541 8.210 -0.141 0.080 0.417 37 L N -1.140 120.126 121.223 0.072 0.000 2.191 37 L HA -0.307 nan 4.340 nan 0.000 0.212 37 L C 1.378 178.282 176.870 0.057 0.000 1.103 37 L CA 2.436 57.333 54.840 0.094 0.000 0.769 37 L CB -0.456 41.696 42.059 0.154 0.000 0.908 37 L HN 0.055 8.321 8.230 0.061 0.000 0.438 38 A N -3.793 119.055 122.820 0.046 0.000 2.168 38 A HA -0.123 nan 4.320 nan 0.000 0.215 38 A C 0.106 177.702 177.584 0.021 0.000 1.152 38 A CA 1.079 53.135 52.037 0.032 0.000 0.716 38 A CB 0.039 19.057 19.000 0.030 0.000 0.794 38 A HN -0.606 7.541 8.150 0.044 0.029 0.465 39 K N -1.242 119.170 120.400 0.021 0.000 2.118 39 K HA 0.153 nan 4.320 nan 0.000 0.267 39 K C -0.158 176.452 176.600 0.016 0.000 0.991 39 K CA -1.942 54.352 56.287 0.012 0.000 0.916 39 K CB 0.573 33.074 32.500 0.001 0.000 1.041 39 K HN -0.500 7.597 8.250 0.027 0.169 0.455 40 E N 1.927 122.132 120.200 0.010 0.000 2.376 40 E HA -0.189 nan 4.350 nan 0.000 0.266 40 E C 0.738 177.352 176.600 0.022 0.000 1.009 40 E CA 1.371 57.777 56.400 0.010 0.000 0.902 40 E CB 0.200 29.903 29.700 0.006 0.000 0.972 40 E HN 0.289 8.653 8.360 0.006 0.000 0.439 41 G N 5.055 113.876 108.800 0.034 0.000 2.195 41 G HA2 -0.322 nan 3.960 nan 0.000 0.246 41 G HA3 -0.322 nan 3.960 nan 0.000 0.246 41 G C 0.655 175.623 174.900 0.113 0.000 0.984 41 G CA 0.033 45.172 45.100 0.065 0.000 0.633 41 G HN 0.351 8.655 8.290 0.024 0.000 0.525 42 G N 1.532 110.389 108.800 0.096 0.000 2.446 42 G HA2 -0.413 nan 3.960 nan 0.000 0.217 42 G HA3 -0.413 nan 3.960 nan 0.000 0.217 42 G C 0.367 175.403 174.900 0.226 0.000 1.168 42 G CA 1.733 46.925 45.100 0.153 0.000 0.771 42 G HN 0.270 8.411 8.290 0.058 0.184 0.551 43 R N 0.236 120.827 120.500 0.150 0.000 2.092 43 R HA -0.341 nan 4.340 nan 0.000 0.231 43 R C 1.964 178.434 176.300 0.283 0.000 1.119 43 R CA 3.276 59.502 56.100 0.209 0.000 0.970 43 R CB -1.168 29.067 30.300 -0.109 0.000 0.864 43 R HN 0.180 8.495 8.270 0.074 0.000 0.440 44 E N 0.474 120.784 120.200 0.184 0.000 2.072 44 E HA -0.303 nan 4.350 nan 0.000 0.191 44 E C 2.091 178.803 176.600 0.187 0.000 0.985 44 E CA 3.339 59.841 56.400 0.170 0.000 0.801 44 E CB -1.025 28.756 29.700 0.133 0.000 0.750 44 E HN -0.481 7.964 8.360 0.141 0.000 0.452 45 Y N 1.196 121.561 120.300 0.109 0.000 2.114 45 Y HA -0.415 nan 4.550 nan 0.000 0.282 45 Y C 1.608 177.566 175.900 0.097 0.000 1.165 45 Y CA 3.388 61.547 58.100 0.099 0.000 1.148 45 Y CB -0.073 38.434 38.460 0.079 0.000 0.972 45 Y HN -0.114 8.360 8.280 0.324 0.000 0.504 46 L N -2.181 119.000 121.223 -0.071 0.000 2.079 46 L HA -0.470 nan 4.340 nan 0.000 0.210 46 L C 2.325 179.061 176.870 -0.224 0.000 1.081 46 L CA 3.290 58.010 54.840 -0.200 0.000 0.752 46 L CB -0.348 41.720 42.059 0.015 0.000 0.896 46 L HN -0.368 7.991 8.230 0.215 0.000 0.433 47 I N -1.065 119.456 120.570 -0.081 0.000 2.252 47 I HA -0.551 nan 4.170 nan 0.000 0.245 47 I C 1.807 177.863 176.117 -0.101 0.000 1.102 47 I CA 4.154 65.402 61.300 -0.086 0.000 1.385 47 I CB -0.178 37.845 38.000 0.037 0.000 1.064 47 I HN -0.659 7.503 8.210 0.059 0.083 0.414 48 L N -0.889 120.306 121.223 -0.047 0.000 2.042 48 L HA -0.449 nan 4.340 nan 0.000 0.210 48 L C 2.313 179.166 176.870 -0.028 0.000 1.076 48 L CA 3.536 58.414 54.840 0.063 0.000 0.749 48 L CB -0.878 41.271 42.059 0.151 0.000 0.893 48 L HN -0.013 8.132 8.230 -0.024 0.070 0.432 49 V N -0.186 119.590 119.914 -0.229 0.000 2.332 49 V HA -0.437 nan 4.120 nan 0.000 0.248 49 V C 2.510 178.558 176.094 -0.076 0.000 1.055 49 V CA 4.419 66.611 62.300 -0.180 0.000 1.038 49 V CB -1.036 30.598 31.823 -0.315 0.000 0.651 49 V HN 0.002 7.952 8.190 -0.400 0.000 0.450 50 L N -1.752 119.394 121.223 -0.128 0.000 2.093 50 L HA -0.296 nan 4.340 nan 0.000 0.208 50 L C 2.105 178.925 176.870 -0.084 0.000 1.085 50 L CA 3.365 58.158 54.840 -0.079 0.000 0.755 50 L CB -1.194 40.773 42.059 -0.153 0.000 0.904 50 L HN -0.592 7.527 8.230 -0.185 0.000 0.435 51 L N -2.701 118.367 121.223 -0.258 0.000 2.209 51 L HA -0.298 nan 4.340 nan 0.000 0.207 51 L C 1.919 178.398 176.870 -0.651 0.000 1.094 51 L CA 3.094 57.596 54.840 -0.563 0.000 0.790 51 L CB 0.377 41.828 42.059 -1.014 0.000 0.932 51 L HN -0.029 7.978 8.230 -0.243 0.078 0.447 52 Y N -7.169 113.144 120.300 0.022 0.000 2.471 52 Y HA 0.021 nan 4.550 nan 0.000 0.249 52 Y C 0.298 176.217 175.900 0.032 0.000 1.116 52 Y CA -0.880 57.233 58.100 0.022 0.000 1.240 52 Y CB 2.029 40.501 38.460 0.020 0.000 1.251 52 Y HN -0.119 8.082 8.280 -0.130 0.000 0.527 53 G N -0.644 108.240 108.800 0.140 0.000 2.760 53 G HA2 -0.300 nan 3.960 nan 0.000 0.246 53 G HA3 -0.300 nan 3.960 nan 0.000 0.246 53 G C -2.250 172.729 174.900 0.132 0.000 1.359 53 G CA -0.152 45.026 45.100 0.130 0.000 0.861 53 G HN -0.255 7.989 8.290 0.091 0.101 0.541 54 L N -0.793 120.509 121.223 0.132 0.000 2.545 54 L HA 0.536 nan 4.340 nan 0.000 0.258 54 L C -2.527 174.424 176.870 0.136 0.000 0.942 54 L CA -0.698 54.229 54.840 0.145 0.000 0.855 54 L CB 3.722 45.880 42.059 0.164 0.000 1.374 54 L HN 0.170 8.479 8.230 0.130 0.000 0.411 55 Q N 3.142 123.019 119.800 0.128 0.000 2.435 55 Q HA 0.791 nan 4.340 nan 0.000 0.282 55 Q C -1.420 174.643 176.000 0.106 0.000 1.020 55 Q CA -1.105 54.765 55.803 0.111 0.000 0.820 55 Q CB 4.760 33.551 28.738 0.088 0.000 1.436 55 Q HN -0.028 8.321 8.270 0.132 0.000 0.395 56 G N -1.092 107.767 108.800 0.098 0.000 2.392 56 G HA2 -0.218 nan 3.960 nan 0.000 0.677 56 G HA3 -0.218 nan 3.960 nan 0.000 0.677 56 G C -3.367 171.592 174.900 0.098 0.000 1.334 56 G CA -0.620 44.532 45.100 0.087 0.000 0.961 56 G HN -0.391 7.959 8.290 0.099 0.000 0.616 57 Q N 0.256 120.104 119.800 0.080 0.000 2.304 57 Q HA 0.378 nan 4.340 nan 0.000 0.260 57 Q C -0.527 175.532 176.000 0.098 0.000 0.965 57 Q CA 0.525 56.377 55.803 0.083 0.000 0.898 57 Q CB 0.585 29.354 28.738 0.052 0.000 1.196 57 Q HN 0.158 8.467 8.270 0.066 0.000 0.402 58 I N 0.679 121.329 120.570 0.134 0.000 3.074 58 I HA 0.599 nan 4.170 nan 0.000 0.310 58 I C -2.563 173.655 176.117 0.169 0.000 1.153 58 I CA -1.978 59.407 61.300 0.142 0.000 0.993 58 I CB 3.834 41.934 38.000 0.165 0.000 1.237 58 I HN 0.678 8.983 8.210 0.159 0.000 0.443 59 E N 1.158 121.440 120.200 0.136 0.000 2.222 59 E HA 0.752 nan 4.350 nan 0.000 0.267 59 E C -2.143 174.526 176.600 0.115 0.000 0.884 59 E CA -1.509 54.969 56.400 0.130 0.000 0.764 59 E CB 3.098 32.837 29.700 0.066 0.000 1.169 59 E HN 0.061 8.488 8.360 0.112 0.000 0.413 60 V N 4.612 124.603 119.914 0.129 0.000 2.668 60 V HA 0.314 nan 4.120 nan 0.000 0.304 60 V C -0.738 175.354 176.094 -0.003 0.000 1.071 60 V CA -0.710 61.542 62.300 -0.080 0.000 0.894 60 V CB 2.707 34.332 31.823 -0.329 0.000 1.008 60 V HN 1.053 9.271 8.190 0.227 0.108 0.425 61 K N 7.258 127.637 120.400 -0.035 0.000 3.148 61 K HA -0.354 nan 4.320 nan 0.000 0.267 61 K C 0.059 176.673 176.600 0.022 0.000 0.996 61 K CA 0.704 56.996 56.287 0.008 0.000 0.737 61 K CB -1.859 30.642 32.500 0.002 0.000 1.308 61 K HN 0.872 9.092 8.250 -0.050 0.000 0.470 62 G N -5.198 103.616 108.800 0.023 0.000 2.187 62 G HA2 -0.396 nan 3.960 nan 0.000 0.261 62 G HA3 -0.396 nan 3.960 nan 0.000 0.261 62 G C -0.804 174.091 174.900 -0.008 0.000 1.000 62 G CA 0.193 45.300 45.100 0.011 0.000 0.718 62 G HN 0.282 8.579 8.290 0.028 0.010 0.519 63 M N -0.223 119.379 119.600 0.004 0.000 2.465 63 M HA 0.131 nan 4.480 nan 0.000 0.316 63 M C -1.309 174.902 176.300 -0.148 0.000 1.121 63 M CA -0.628 54.615 55.300 -0.095 0.000 0.934 63 M CB 3.405 35.938 32.600 -0.112 0.000 1.692 63 M HN -0.375 7.773 8.290 0.055 0.176 0.444 64 K N 1.441 121.674 120.400 -0.279 0.000 2.143 64 K HA 0.546 nan 4.320 nan 0.000 0.272 64 K C -0.821 175.461 176.600 -0.531 0.000 1.001 64 K CA -0.839 55.309 56.287 -0.230 0.000 0.915 64 K CB 1.052 33.473 32.500 -0.133 0.000 1.047 64 K HN 0.349 8.437 8.250 -0.270 0.000 0.458 65 Y N 0.774 121.065 120.300 -0.014 0.000 2.457 65 Y HA 0.147 nan 4.550 nan 0.000 0.343 65 Y C -1.751 174.152 175.900 0.006 0.000 0.994 65 Y CA -0.760 57.333 58.100 -0.013 0.000 1.031 65 Y CB 3.433 41.899 38.460 0.010 0.000 1.246 65 Y HN 0.761 9.128 8.280 0.145 0.000 0.449 66 N N 3.048 121.822 118.700 0.123 0.000 2.726 66 N HA 0.219 nan 4.740 nan 0.000 0.253 66 N C -0.828 174.734 175.510 0.086 0.000 1.530 66 N CA -0.016 53.088 53.050 0.090 0.000 0.772 66 N CB -0.079 38.431 38.487 0.039 0.000 1.220 66 N HN 0.341 8.775 8.380 0.091 0.000 0.508 67 G N -0.585 108.291 108.800 0.125 0.000 3.251 67 G HA2 0.370 nan 3.960 nan 0.000 0.248 67 G HA3 0.370 nan 3.960 nan 0.000 0.248 67 G C -3.158 171.817 174.900 0.126 0.000 1.320 67 G CA -0.909 44.260 45.100 0.116 0.000 0.982 67 G HN -0.154 8.232 8.290 0.161 0.000 0.575 68 V N -4.357 115.640 119.914 0.138 0.000 2.760 68 V HA 0.847 nan 4.120 nan 0.000 0.309 68 V C -1.709 174.474 176.094 0.149 0.000 1.077 68 V CA -2.161 60.216 62.300 0.128 0.000 0.910 68 V CB 2.739 34.619 31.823 0.095 0.000 1.008 68 V HN 0.032 8.315 8.190 0.155 0.000 0.424 69 M N 5.973 125.660 119.600 0.145 0.000 2.321 69 M HA 0.561 nan 4.480 nan 0.000 0.315 69 M C -1.048 175.329 176.300 0.129 0.000 1.052 69 M CA -0.662 54.735 55.300 0.161 0.000 0.936 69 M CB 3.857 36.578 32.600 0.202 0.000 1.639 69 M HN 1.022 9.394 8.290 0.137 0.000 0.433 70 S N 5.307 121.062 115.700 0.091 0.000 2.614 70 S HA 0.038 nan 4.470 nan 0.000 0.265 70 S C -0.730 173.883 174.600 0.020 0.000 1.303 70 S CA -0.612 57.582 58.200 -0.010 0.000 1.000 70 S CB 0.691 63.793 63.200 -0.163 0.000 0.935 70 S HN 0.152 8.524 8.310 0.102 0.000 0.551 71 S N -0.312 115.362 115.700 -0.044 0.000 2.603 71 S HA 0.077 nan 4.470 nan 0.000 0.268 71 S C -0.871 173.637 174.600 -0.154 0.000 1.317 71 S CA 0.115 58.314 58.200 -0.002 0.000 1.012 71 S CB 1.114 64.305 63.200 -0.015 0.000 0.926 71 S HN -0.000 8.271 8.310 -0.064 0.000 0.539 72 F N 1.785 121.683 119.950 -0.086 0.000 2.850 72 F HA 0.270 nan 4.527 nan 0.000 0.329 72 F C -0.101 175.637 175.800 -0.103 0.000 1.182 72 F CA -0.801 57.149 58.000 -0.083 0.000 1.270 72 F CB -0.065 38.887 39.000 -0.081 0.000 0.979 72 F HN 0.916 9.218 8.300 0.190 0.111 0.506 73 A N 0.900 123.704 122.820 -0.027 0.000 2.125 73 A HA -0.267 nan 4.320 nan 0.000 0.219 73 A C 1.462 179.022 177.584 -0.039 0.000 1.156 73 A CA 3.186 55.180 52.037 -0.072 0.000 0.671 73 A CB -0.690 18.237 19.000 -0.121 0.000 0.794 73 A HN -0.285 7.756 8.150 -0.065 0.070 0.459 74 Q N -2.495 117.285 119.800 -0.033 0.000 2.364 74 Q HA -0.222 nan 4.340 nan 0.000 0.207 74 Q C 0.534 176.534 176.000 0.001 0.000 0.970 74 Q CA 1.106 56.894 55.803 -0.025 0.000 0.888 74 Q CB -0.811 27.900 28.738 -0.045 0.000 0.951 74 Q HN 0.258 8.447 8.270 -0.052 0.050 0.469 75 L N 0.528 121.769 121.223 0.030 0.000 2.452 75 L HA 0.079 nan 4.340 nan 0.000 0.267 75 L C -0.370 176.503 176.870 0.004 0.000 1.188 75 L CA -0.213 54.647 54.840 0.032 0.000 0.821 75 L CB 0.518 42.611 42.059 0.057 0.000 1.102 75 L HN -0.449 7.660 8.230 0.051 0.152 0.470 76 K N 1.538 121.938 120.400 0.001 0.000 2.219 76 K HA -0.201 nan 4.320 nan 0.000 0.258 76 K C 0.664 177.258 176.600 -0.010 0.000 1.008 76 K CA 0.765 57.049 56.287 -0.005 0.000 0.928 76 K CB 0.407 32.905 32.500 -0.003 0.000 0.983 76 K HN 0.112 8.743 8.250 0.004 -0.379 0.484 77 D N 3.621 124.015 120.400 -0.010 0.000 2.133 77 D HA -0.313 nan 4.640 nan 0.000 0.195 77 D C 2.434 178.731 176.300 -0.005 0.000 0.997 77 D CA 3.737 57.732 54.000 -0.010 0.000 0.840 77 D CB -0.429 40.370 40.800 -0.002 0.000 0.947 77 D HN 0.400 8.766 8.370 -0.007 0.000 0.452 78 E N -1.734 118.465 120.200 -0.001 0.000 2.110 78 E HA -0.280 nan 4.350 nan 0.000 0.193 78 E C 2.572 179.170 176.600 -0.003 0.000 0.988 78 E CA 3.183 59.585 56.400 0.003 0.000 0.804 78 E CB -0.402 29.300 29.700 0.003 0.000 0.745 78 E HN 0.532 8.888 8.360 -0.001 0.004 0.458 79 E N -0.072 120.121 120.200 -0.010 0.000 2.072 79 E HA -0.242 nan 4.350 nan 0.000 0.190 79 E C 2.512 179.089 176.600 -0.038 0.000 0.982 79 E CA 2.638 59.027 56.400 -0.019 0.000 0.803 79 E CB -0.191 29.502 29.700 -0.012 0.000 0.755 79 E HN -0.778 7.457 8.360 -0.008 0.120 0.453 80 I N -0.024 120.518 120.570 -0.046 0.000 2.202 80 I HA -0.478 nan 4.170 nan 0.000 0.242 80 I C 1.671 177.723 176.117 -0.109 0.000 1.091 80 I CA 3.965 65.212 61.300 -0.089 0.000 1.368 80 I CB -0.201 37.746 38.000 -0.087 0.000 1.058 80 I HN 0.055 8.246 8.210 -0.032 0.000 0.410 81 A N -1.111 121.681 122.820 -0.046 0.000 1.902 81 A HA -0.363 nan 4.320 nan 0.000 0.217 81 A C 1.708 179.300 177.584 0.014 0.000 1.181 81 A CA 3.300 55.343 52.037 0.009 0.000 0.623 81 A CB -1.082 17.961 19.000 0.071 0.000 0.818 81 A HN 0.137 8.272 8.150 -0.025 0.000 0.443 82 A N -1.842 120.980 122.820 0.003 0.000 1.877 82 A HA -0.245 nan 4.320 nan 0.000 0.216 82 A C 2.051 179.637 177.584 0.004 0.000 1.186 82 A CA 3.167 55.213 52.037 0.014 0.000 0.620 82 A CB -0.582 18.418 19.000 0.001 0.000 0.822 82 A HN -0.170 7.803 8.150 -0.005 0.174 0.443 83 V N -0.523 119.368 119.914 -0.037 0.000 2.515 83 V HA -0.336 nan 4.120 nan 0.000 0.250 83 V C 1.482 177.545 176.094 -0.050 0.000 1.058 83 V CA 3.348 65.636 62.300 -0.020 0.000 1.064 83 V CB -0.493 31.295 31.823 -0.059 0.000 0.675 83 V HN -0.018 8.138 8.190 -0.056 0.000 0.461 84 L N -1.113 119.992 121.223 -0.196 0.000 2.093 84 L HA -0.526 nan 4.340 nan 0.000 0.208 84 L C 1.990 178.790 176.870 -0.116 0.000 1.085 84 L CA 3.652 58.249 54.840 -0.406 0.000 0.755 84 L CB -0.542 40.844 42.059 -1.122 0.000 0.904 84 L HN 0.097 8.200 8.230 -0.211 0.000 0.435 85 N N -0.901 117.848 118.700 0.082 0.000 2.244 85 N HA -0.350 nan 4.740 nan 0.000 0.183 85 N C 2.204 177.734 175.510 0.034 0.000 1.016 85 N CA 3.573 56.767 53.050 0.240 0.000 0.866 85 N CB -0.032 38.596 38.487 0.235 0.000 0.980 85 N HN 0.009 8.409 8.380 0.032 0.000 0.430 86 H N 2.236 121.236 119.070 -0.116 0.000 2.293 86 H HA -0.238 nan 4.556 nan 0.000 0.300 86 H C 1.894 176.951 175.328 -0.452 0.000 1.082 86 H CA 4.164 60.047 56.048 -0.275 0.000 1.308 86 H CB 0.274 29.882 29.762 -0.256 0.000 1.375 86 H HN -0.020 8.216 8.280 0.080 0.092 0.495 87 I N -4.966 115.407 120.570 -0.327 0.000 2.614 87 I HA -0.223 nan 4.170 nan 0.000 0.258 87 I C 0.980 176.979 176.117 -0.196 0.000 1.189 87 I CA 2.750 63.864 61.300 -0.309 0.000 1.462 87 I CB -0.273 37.775 38.000 0.081 0.000 1.092 87 I HN -0.183 7.974 8.210 -0.089 0.000 0.442 88 A N -2.346 120.396 122.820 -0.131 0.000 2.123 88 A HA 0.014 nan 4.320 nan 0.000 0.214 88 A C 0.071 177.455 177.584 -0.332 0.000 1.152 88 A CA 2.468 54.449 52.037 -0.093 0.000 0.728 88 A CB 0.619 19.716 19.000 0.161 0.000 0.814 88 A HN -0.099 7.885 8.150 -0.081 0.118 0.464 89 T N -6.084 108.207 114.554 -0.437 0.000 2.964 89 T HA 0.190 nan 4.350 nan 0.000 0.250 89 T C 2.065 176.412 174.700 -0.588 0.000 0.982 89 T CA 0.710 62.533 62.100 -0.461 0.000 0.959 89 T CB 0.489 69.141 68.868 -0.359 0.000 1.141 89 T HN -0.498 7.282 8.240 -0.492 0.165 0.494 90 A N 3.240 125.442 122.820 -1.031 0.000 1.986 90 A HA -0.169 nan 4.320 nan 0.000 0.220 90 A C 0.172 177.068 177.584 -1.146 0.000 1.171 90 A CA 2.896 54.103 52.037 -1.383 0.000 0.640 90 A CB -0.606 16.895 19.000 -2.498 0.000 0.811 90 A HN 0.512 7.956 8.150 -1.177 0.000 0.451 91 W N -4.919 116.235 121.300 -0.243 0.000 2.771 91 W HA 0.207 nan 4.660 nan 0.000 0.412 91 W C 0.010 176.451 176.519 -0.130 0.000 0.965 91 W CA -1.414 55.839 57.345 -0.154 0.000 2.045 91 W CB -0.594 28.790 29.460 -0.126 0.000 1.176 91 W HN -0.630 7.075 8.180 -0.751 0.024 0.634 92 G N -1.276 107.470 108.800 -0.089 0.000 2.136 92 G HA2 -0.492 nan 3.960 nan 0.000 0.242 92 G HA3 -0.492 nan 3.960 nan 0.000 0.242 92 G C -0.120 174.725 174.900 -0.093 0.000 0.989 92 G CA 0.390 45.436 45.100 -0.091 0.000 0.682 92 G HN -0.258 7.712 8.290 -0.229 0.182 0.522 93 D N 1.789 122.132 120.400 -0.096 0.000 2.144 93 D HA -0.282 nan 4.640 nan 0.000 0.200 93 D C 1.747 177.926 176.300 -0.202 0.000 0.978 93 D CA 3.527 57.474 54.000 -0.089 0.000 0.833 93 D CB -0.272 40.512 40.800 -0.027 0.000 0.961 93 D HN 0.064 8.378 8.370 -0.092 0.000 0.470 94 A N -0.102 122.467 122.820 -0.419 0.000 1.908 94 A HA -0.300 nan 4.320 nan 0.000 0.218 94 A C 1.694 179.079 177.584 -0.332 0.000 1.181 94 A CA 3.237 54.836 52.037 -0.731 0.000 0.627 94 A CB -0.822 17.454 19.000 -1.206 0.000 0.818 94 A HN 0.254 8.153 8.150 -0.418 0.000 0.445 95 K N -4.103 116.168 120.400 -0.215 0.000 2.209 95 K HA -0.231 nan 4.320 nan 0.000 0.204 95 K C 0.988 177.554 176.600 -0.056 0.000 1.048 95 K CA 2.220 58.445 56.287 -0.104 0.000 0.940 95 K CB -0.385 32.065 32.500 -0.084 0.000 0.729 95 K HN -0.025 8.085 8.250 -0.234 0.000 0.451 96 K N -3.132 117.232 120.400 -0.059 0.000 2.444 96 K HA -0.011 nan 4.320 nan 0.000 0.193 96 K C -0.405 176.198 176.600 0.006 0.000 1.024 96 K CA -0.238 56.038 56.287 -0.019 0.000 1.077 96 K CB 0.438 32.931 32.500 -0.011 0.000 0.833 96 K HN -0.532 7.507 8.250 -0.093 0.156 0.517 97 V N 1.373 121.297 119.914 0.017 0.000 2.328 97 V HA 0.082 nan 4.120 nan 0.000 0.278 97 V C -1.233 174.912 176.094 0.086 0.000 1.021 97 V CA -1.433 60.913 62.300 0.076 0.000 0.838 97 V CB 0.345 32.274 31.823 0.176 0.000 0.999 97 V HN -0.328 7.666 8.190 -0.016 0.186 0.447 98 K N 9.144 129.576 120.400 0.054 0.000 2.436 98 K HA -0.162 nan 4.320 nan 0.000 0.282 98 K C 0.795 177.423 176.600 0.046 0.000 1.044 98 K CA 1.377 57.690 56.287 0.042 0.000 1.028 98 K CB 0.129 32.643 32.500 0.024 0.000 0.919 98 K HN 0.571 8.848 8.250 0.044 0.000 0.474 99 G N 4.473 113.303 108.800 0.049 0.000 2.176 99 G HA2 -0.312 nan 3.960 nan 0.000 0.252 99 G HA3 -0.312 nan 3.960 nan 0.000 0.252 99 G C 0.101 175.014 174.900 0.022 0.000 1.024 99 G CA -0.309 44.806 45.100 0.025 0.000 0.755 99 G HN 0.306 8.627 8.290 0.052 0.000 0.507 100 F N -0.834 119.081 119.950 -0.058 0.000 2.604 100 F HA -0.273 nan 4.527 nan 0.000 0.393 100 F C -1.155 174.583 175.800 -0.103 0.000 1.043 100 F CA 1.478 59.428 58.000 -0.083 0.000 1.227 100 F CB 0.625 39.585 39.000 -0.067 0.000 1.016 100 F HN -0.642 7.767 8.300 0.218 0.023 0.556 101 K N 9.586 129.347 120.400 -1.066 0.000 2.358 101 K HA 0.409 nan 4.320 nan 0.000 0.260 101 K C -2.302 173.531 176.600 -1.278 0.000 0.956 101 K CA -3.760 52.012 56.287 -0.857 0.000 0.834 101 K CB 0.576 32.776 32.500 -0.500 0.000 1.102 101 K HN -0.101 7.497 8.250 -1.086 0.000 0.431 102 P HA -0.053 nan 4.420 nan 0.000 0.267 102 P C -1.385 175.699 177.300 -0.361 0.000 1.200 102 P CA 0.070 62.904 63.100 -0.444 0.000 0.772 102 P CB 0.393 32.063 31.700 -0.049 0.000 0.855 103 F N 0.238 120.116 119.950 -0.119 0.000 2.506 103 F HA -0.030 nan 4.527 nan 0.000 0.351 103 F C 0.346 176.116 175.800 -0.051 0.000 1.136 103 F CA 1.257 59.212 58.000 -0.074 0.000 1.298 103 F CB 0.707 39.693 39.000 -0.024 0.000 1.145 103 F HN -0.038 8.396 8.300 0.223 0.000 0.593 104 T N -2.522 112.105 114.554 0.120 0.000 2.924 104 T HA 0.397 nan 4.350 nan 0.000 0.291 104 T C -0.062 174.678 174.700 0.066 0.000 1.045 104 T CA -2.396 59.742 62.100 0.064 0.000 1.015 104 T CB 3.400 72.275 68.868 0.012 0.000 1.103 104 T HN -0.025 8.517 8.240 0.118 -0.231 0.496 105 A N 1.768 124.612 122.820 0.040 0.000 1.933 105 A HA -0.256 nan 4.320 nan 0.000 0.218 105 A C 1.907 179.505 177.584 0.024 0.000 1.175 105 A CA 3.457 55.511 52.037 0.027 0.000 0.628 105 A CB -0.488 18.522 19.000 0.017 0.000 0.814 105 A HN 0.655 8.825 8.150 0.034 0.000 0.444 106 E N -1.746 118.466 120.200 0.020 0.000 2.110 106 E HA -0.348 nan 4.350 nan 0.000 0.193 106 E C 2.694 179.308 176.600 0.023 0.000 0.988 106 E CA 3.419 59.828 56.400 0.016 0.000 0.804 106 E CB -0.422 29.283 29.700 0.008 0.000 0.745 106 E HN 0.480 8.840 8.360 0.018 0.010 0.458 107 E N -0.320 119.898 120.200 0.031 0.000 2.077 107 E HA -0.289 nan 4.350 nan 0.000 0.193 107 E C 2.634 179.265 176.600 0.053 0.000 0.989 107 E CA 2.985 59.411 56.400 0.043 0.000 0.800 107 E CB -0.050 29.687 29.700 0.063 0.000 0.746 107 E HN -0.553 7.814 8.360 0.032 0.011 0.452 108 V N 0.092 120.036 119.914 0.049 0.000 2.307 108 V HA -0.406 nan 4.120 nan 0.000 0.245 108 V C 1.713 177.817 176.094 0.017 0.000 1.045 108 V CA 4.059 66.374 62.300 0.025 0.000 1.024 108 V CB -0.699 31.126 31.823 0.003 0.000 0.651 108 V HN -0.565 7.657 8.190 0.053 0.000 0.449 109 K N -0.939 119.472 120.400 0.018 0.000 2.044 109 K HA -0.408 nan 4.320 nan 0.000 0.210 109 K C 2.596 179.214 176.600 0.030 0.000 1.049 109 K CA 3.253 59.551 56.287 0.018 0.000 0.927 109 K CB -0.236 32.273 32.500 0.016 0.000 0.713 109 K HN 0.016 8.277 8.250 0.019 0.000 0.443 110 K N -0.895 119.526 120.400 0.034 0.000 2.103 110 K HA -0.234 nan 4.320 nan 0.000 0.207 110 K C 2.443 179.080 176.600 0.062 0.000 1.048 110 K CA 2.387 58.699 56.287 0.042 0.000 0.930 110 K CB -0.341 32.181 32.500 0.036 0.000 0.716 110 K HN -0.314 7.955 8.250 0.031 0.000 0.444 111 L N -2.919 118.348 121.223 0.074 0.000 2.610 111 L HA -0.099 nan 4.340 nan 0.000 0.232 111 L C 1.401 178.378 176.870 0.178 0.000 1.149 111 L CA 1.018 55.930 54.840 0.121 0.000 0.872 111 L CB -0.487 41.645 42.059 0.122 0.000 0.992 111 L HN -0.683 7.477 8.230 0.059 0.106 0.447 112 R N -0.775 119.794 120.500 0.115 0.000 2.237 112 R HA -0.245 nan 4.340 nan 0.000 0.219 112 R C 1.312 177.721 176.300 0.182 0.000 1.080 112 R CA 2.666 58.848 56.100 0.137 0.000 0.995 112 R CB -0.553 29.780 30.300 0.056 0.000 0.875 112 R HN -0.407 7.735 8.270 0.072 0.172 0.462 113 A N -1.967 120.930 122.820 0.128 0.000 2.119 113 A HA -0.071 nan 4.320 nan 0.000 0.217 113 A C 0.754 178.386 177.584 0.080 0.000 1.153 113 A CA 1.592 53.683 52.037 0.090 0.000 0.692 113 A CB -0.479 18.556 19.000 0.058 0.000 0.799 113 A HN -0.677 7.500 8.150 0.109 0.038 0.458 114 K N -2.500 117.967 120.400 0.112 0.000 2.063 114 K HA -0.184 nan 4.320 nan 0.000 0.208 114 K C 0.395 176.883 176.600 -0.187 0.000 1.048 114 K CA 0.458 56.737 56.287 -0.013 0.000 0.928 114 K CB -0.102 32.407 32.500 0.015 0.000 0.713 114 K HN -0.669 7.536 8.250 0.187 0.157 0.442 115 K N -2.869 117.397 120.400 -0.224 0.000 3.419 115 K HA -0.446 nan 4.320 nan 0.000 0.272 115 K C -1.299 174.995 176.600 -0.510 0.000 0.973 115 K CA 0.392 56.514 56.287 -0.275 0.000 0.749 115 K CB -1.982 30.486 32.500 -0.054 0.000 1.403 115 K HN -0.184 8.139 8.250 0.121 0.000 0.456 116 L N -4.244 116.293 121.223 -1.144 0.000 2.387 116 L HA 0.214 nan 4.340 nan 0.000 0.266 116 L C 0.581 177.265 176.870 -0.310 0.000 1.059 116 L CA -0.786 53.675 54.840 -0.633 0.000 0.801 116 L CB 1.820 43.517 42.059 -0.603 0.000 1.223 116 L HN -0.407 6.300 8.230 -2.538 0.000 0.456 117 T N -4.031 110.452 114.554 -0.119 0.000 2.927 117 T HA 0.387 nan 4.350 nan 0.000 0.281 117 T C -0.731 173.995 174.700 0.043 0.000 0.998 117 T CA -3.280 58.815 62.100 -0.008 0.000 1.019 117 T CB 0.120 68.988 68.868 -0.000 0.000 1.061 117 T HN -0.247 7.922 8.240 -0.119 0.000 0.518 118 P HA -0.158 nan 4.420 nan 0.000 0.219 118 P C 1.714 179.070 177.300 0.094 0.000 1.146 118 P CA 2.717 65.879 63.100 0.104 0.000 0.808 118 P CB 0.072 31.829 31.700 0.096 0.000 0.779 119 Q N -3.074 116.766 119.800 0.066 0.000 2.123 119 Q HA -0.204 nan 4.340 nan 0.000 0.199 119 Q C 2.718 178.753 176.000 0.058 0.000 0.966 119 Q CA 3.588 59.427 55.803 0.060 0.000 0.845 119 Q CB -1.067 27.696 28.738 0.041 0.000 0.907 119 Q HN 0.484 8.762 8.270 0.053 0.024 0.439 120 Q N 0.357 120.180 119.800 0.039 0.000 2.167 120 Q HA -0.291 nan 4.340 nan 0.000 0.202 120 Q C 2.548 178.593 176.000 0.075 0.000 0.970 120 Q CA 3.364 59.185 55.803 0.029 0.000 0.855 120 Q CB 0.023 28.747 28.738 -0.023 0.000 0.911 120 Q HN -0.409 7.791 8.270 0.024 0.084 0.438 121 V N 0.848 120.828 119.914 0.109 0.000 2.358 121 V HA -0.359 nan 4.120 nan 0.000 0.246 121 V C 1.974 178.226 176.094 0.263 0.000 1.047 121 V CA 4.273 66.693 62.300 0.200 0.000 1.035 121 V CB -0.924 31.015 31.823 0.193 0.000 0.658 121 V HN -0.210 7.946 8.190 0.089 0.087 0.452 122 L N -0.268 121.069 121.223 0.190 0.000 2.042 122 L HA -0.375 nan 4.340 nan 0.000 0.210 122 L C 1.447 178.378 176.870 0.101 0.000 1.076 122 L CA 3.277 58.213 54.840 0.160 0.000 0.749 122 L CB -0.735 41.394 42.059 0.118 0.000 0.893 122 L HN -0.260 7.996 8.230 0.154 0.067 0.432 123 A N -1.736 121.133 122.820 0.083 0.000 1.940 123 A HA -0.359 nan 4.320 nan 0.000 0.219 123 A C 2.323 179.936 177.584 0.048 0.000 1.176 123 A CA 3.320 55.388 52.037 0.052 0.000 0.631 123 A CB -1.007 18.018 19.000 0.042 0.000 0.814 123 A HN 0.038 8.172 8.150 0.085 0.067 0.446 124 E N -2.228 118.026 120.200 0.091 0.000 2.106 124 E HA -0.302 nan 4.350 nan 0.000 0.192 124 E C 2.322 178.914 176.600 -0.013 0.000 0.984 124 E CA 2.265 58.724 56.400 0.098 0.000 0.806 124 E CB -0.410 29.422 29.700 0.220 0.000 0.750 124 E HN -0.364 7.978 8.360 0.122 0.091 0.458 125 R N -0.730 119.714 120.500 -0.092 0.000 2.081 125 R HA -0.283 nan 4.340 nan 0.000 0.235 125 R C 2.789 178.961 176.300 -0.214 0.000 1.131 125 R CA 2.913 58.748 56.100 -0.441 0.000 0.960 125 R CB 0.075 30.173 30.300 -0.337 0.000 0.856 125 R HN -0.180 8.046 8.270 0.078 0.091 0.436 126 K N -2.103 118.247 120.400 -0.082 0.000 2.209 126 K HA -0.242 nan 4.320 nan 0.000 0.204 126 K C 2.281 178.857 176.600 -0.041 0.000 1.048 126 K CA 2.893 59.154 56.287 -0.043 0.000 0.940 126 K CB -0.361 32.134 32.500 -0.008 0.000 0.729 126 K HN -0.136 8.089 8.250 -0.042 0.000 0.451 127 K N -1.127 119.248 120.400 -0.041 0.000 2.432 127 K HA -0.180 nan 4.320 nan 0.000 0.196 127 K C 0.885 177.463 176.600 -0.036 0.000 1.038 127 K CA 1.802 58.074 56.287 -0.025 0.000 0.986 127 K CB -0.388 32.108 32.500 -0.007 0.000 0.782 127 K HN -0.697 7.392 8.250 -0.043 0.135 0.485 128 L N -3.673 117.506 121.223 -0.074 0.000 2.240 128 L HA -0.124 nan 4.340 nan 0.000 0.211 128 L C 0.444 177.289 176.870 -0.042 0.000 1.106 128 L CA 0.592 55.391 54.840 -0.069 0.000 0.793 128 L CB 0.421 42.400 42.059 -0.133 0.000 0.927 128 L HN -0.463 7.527 8.230 -0.111 0.173 0.446 129 G N -3.398 105.379 108.800 -0.038 0.000 2.289 129 G HA2 -0.396 nan 3.960 nan 0.000 0.280 129 G HA3 -0.396 nan 3.960 nan 0.000 0.280 129 G C 0.204 175.099 174.900 -0.009 0.000 1.089 129 G CA 0.301 45.391 45.100 -0.017 0.000 0.939 129 G HN -0.744 7.493 8.290 -0.049 0.024 0.499 130 L N -2.065 119.151 121.223 -0.012 0.000 1.995 130 L HA -0.204 nan 4.340 nan 0.000 0.206 130 L C 0.225 177.114 176.870 0.032 0.000 1.098 130 L CA 1.738 56.587 54.840 0.014 0.000 0.762 130 L CB 0.234 42.307 42.059 0.024 0.000 0.900 130 L HN 0.133 8.346 8.230 -0.028 0.000 0.441 131 K N 0.000 120.422 120.400 0.036 0.000 2.780 131 K HA 0.000 nan 4.320 nan 0.000 0.191 131 K CA 0.000 56.309 56.287 0.036 0.000 0.838 131 K CB 0.000 32.530 32.500 0.050 0.000 1.064 131 K HN 0.000 8.270 8.250 0.033 0.000 0.543