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 2qal_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 I N 1.996 122.566 120.570 -0.001 0.000 3.352 3 I HA -0.125 4.045 4.170 -0.000 0.000 0.289 3 I C -0.074 176.043 176.117 -0.001 0.000 1.203 3 I CA 1.072 62.371 61.300 -0.001 0.000 1.454 3 I CB -0.619 37.381 38.000 -0.001 0.000 1.519 3 I HN 0.264 nan 8.210 nan 0.000 0.628 4 K N 3.891 124.290 120.400 -0.001 0.000 2.487 4 K HA 0.030 4.350 4.320 -0.000 0.000 0.307 4 K C 0.632 177.231 176.600 -0.002 0.000 1.160 4 K CA 0.016 56.302 56.287 -0.002 0.000 1.087 4 K CB 1.300 33.799 32.500 -0.002 0.000 1.390 4 K HN 0.489 nan 8.250 nan 0.000 0.453 5 S N 1.090 116.788 115.700 -0.002 0.000 2.407 5 S HA -0.235 4.235 4.470 -0.000 0.000 0.235 5 S C 1.694 176.292 174.600 -0.003 0.000 1.036 5 S CA 1.583 59.781 58.200 -0.003 0.000 1.013 5 S CB -0.167 63.031 63.200 -0.003 0.000 0.820 5 S HN 0.582 nan 8.310 nan 0.000 0.476 6 A N 2.253 125.071 122.820 -0.003 0.000 2.234 6 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 6 A C 2.064 179.646 177.584 -0.004 0.000 1.167 6 A CA 1.529 53.564 52.037 -0.004 0.000 0.698 6 A CB -0.883 18.115 19.000 -0.004 0.000 0.779 6 A HN 0.773 nan 8.150 nan 0.000 0.475 7 K N 0.824 121.222 120.400 -0.003 0.000 2.127 7 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 7 K C 1.943 178.541 176.600 -0.003 0.000 1.047 7 K CA 2.010 58.296 56.287 -0.002 0.000 0.927 7 K CB -0.305 32.194 32.500 -0.002 0.000 0.716 7 K HN 0.468 nan 8.250 nan 0.000 0.450 8 K N 0.717 121.114 120.400 -0.004 0.000 2.127 8 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 8 K C 2.207 178.804 176.600 -0.005 0.000 1.047 8 K CA 1.729 58.014 56.287 -0.004 0.000 0.927 8 K CB -0.137 32.360 32.500 -0.005 0.000 0.716 8 K HN 0.051 nan 8.250 nan 0.000 0.450 9 R N 0.509 121.006 120.500 -0.006 0.000 2.119 9 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 9 R C 2.053 178.350 176.300 -0.005 0.000 1.146 9 R CA 1.826 57.922 56.100 -0.006 0.000 0.962 9 R CB -0.858 29.439 30.300 -0.006 0.000 0.863 9 R HN 0.405 nan 8.270 nan 0.000 0.442 10 A N 0.385 123.204 122.820 -0.003 0.000 1.884 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 10 A C 2.230 179.813 177.584 -0.001 0.000 1.197 10 A CA 2.132 54.169 52.037 -0.001 0.000 0.637 10 A CB -0.775 18.225 19.000 -0.000 0.000 0.827 10 A HN 0.390 nan 8.150 nan 0.000 0.450 11 I N -1.125 119.444 120.570 -0.001 0.000 2.252 11 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 11 I C 2.784 178.900 176.117 -0.002 0.000 1.102 11 I CA 1.646 62.946 61.300 -0.000 0.000 1.385 11 I CB -0.581 37.419 38.000 -0.001 0.000 1.064 11 I HN 0.512 nan 8.210 nan 0.000 0.414 12 Q N 0.768 120.565 119.800 -0.006 0.000 2.061 12 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 12 Q C 2.404 178.398 176.000 -0.010 0.000 0.984 12 Q CA 2.507 58.304 55.803 -0.011 0.000 0.846 12 Q CB -0.071 28.659 28.738 -0.014 0.000 0.902 12 Q HN 0.440 nan 8.270 nan 0.000 0.421 13 S N -0.018 115.678 115.700 -0.007 0.000 2.345 13 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 13 S C 1.892 176.494 174.600 0.003 0.000 1.031 13 S CA 1.388 59.586 58.200 -0.004 0.000 0.996 13 S CB -0.431 62.768 63.200 -0.002 0.000 0.882 13 S HN 0.458 nan 8.310 nan 0.000 0.445 14 E N 1.207 121.410 120.200 0.005 0.000 2.070 14 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 14 E C 2.079 178.688 176.600 0.015 0.000 1.004 14 E CA 1.248 57.654 56.400 0.010 0.000 0.805 14 E CB -0.353 29.352 29.700 0.008 0.000 0.744 14 E HN 0.282 nan 8.360 nan 0.000 0.451 15 K N 0.159 120.566 120.400 0.012 0.000 2.097 15 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 15 K C 1.954 178.573 176.600 0.031 0.000 1.049 15 K CA 1.063 57.361 56.287 0.019 0.000 0.933 15 K CB -0.444 32.062 32.500 0.010 0.000 0.717 15 K HN 0.185 nan 8.250 nan 0.000 0.442 16 A N 1.327 124.158 122.820 0.018 0.000 1.969 16 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 16 A C 2.166 179.788 177.584 0.063 0.000 1.169 16 A CA 1.085 53.134 52.037 0.021 0.000 0.635 16 A CB -0.398 18.593 19.000 -0.015 0.000 0.810 16 A HN 0.206 nan 8.150 nan 0.000 0.445 17 R N 0.470 120.996 120.500 0.044 0.000 2.083 17 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 17 R C 1.852 178.186 176.300 0.056 0.000 1.137 17 R CA 2.142 58.269 56.100 0.044 0.000 0.951 17 R CB -0.393 29.923 30.300 0.028 0.000 0.851 17 R HN 0.550 nan 8.270 nan 0.000 0.434 18 K N -0.623 119.811 120.400 0.056 0.000 2.032 18 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 18 K C 2.301 178.939 176.600 0.063 0.000 1.048 18 K CA 1.670 57.986 56.287 0.049 0.000 0.927 18 K CB -0.532 31.995 32.500 0.044 0.000 0.712 18 K HN 0.365 nan 8.250 nan 0.000 0.441 19 H N 1.432 120.503 119.070 0.002 0.000 2.290 19 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 19 H C 1.557 176.886 175.328 0.002 0.000 1.087 19 H CA 2.169 58.217 56.048 0.001 0.000 1.291 19 H CB 0.001 29.761 29.762 -0.003 0.000 1.369 19 H HN 0.164 nan 8.280 nan 0.000 0.492 20 N N 0.634 119.456 118.700 0.203 0.000 2.069 20 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 20 N C 2.193 177.717 175.510 0.022 0.000 1.031 20 N CA 1.724 54.848 53.050 0.123 0.000 0.852 20 N CB -0.546 38.004 38.487 0.106 0.000 1.018 20 N HN 0.448 nan 8.380 nan 0.000 0.423 21 A N 0.880 123.712 122.820 0.021 0.000 1.852 21 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 21 A C 2.379 179.953 177.584 -0.016 0.000 1.215 21 A CA 2.915 54.956 52.037 0.006 0.000 0.641 21 A CB -1.548 17.458 19.000 0.011 0.000 0.838 21 A HN 0.460 nan 8.150 nan 0.000 0.450 22 S N 0.040 115.717 115.700 -0.038 0.000 2.389 22 S HA -0.320 4.150 4.470 -0.000 0.000 0.229 22 S C 2.011 176.572 174.600 -0.065 0.000 1.048 22 S CA 1.711 59.880 58.200 -0.052 0.000 1.117 22 S CB -0.746 62.407 63.200 -0.078 0.000 1.020 22 S HN 0.547 nan 8.310 nan 0.000 0.430 23 R N 1.314 121.732 120.500 -0.135 0.000 2.103 23 R HA -0.020 4.319 4.340 -0.000 0.000 0.242 23 R C 2.619 178.893 176.300 -0.044 0.000 1.142 23 R CA 1.567 57.592 56.100 -0.124 0.000 0.960 23 R CB -0.914 29.265 30.300 -0.203 0.000 0.858 23 R HN 0.570 nan 8.270 nan 0.000 0.439 24 R N 0.534 121.021 120.500 -0.021 0.000 2.073 24 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 24 R C 2.282 178.597 176.300 0.025 0.000 1.134 24 R CA 1.699 57.807 56.100 0.012 0.000 0.952 24 R CB -0.004 30.308 30.300 0.020 0.000 0.850 24 R HN 0.160 nan 8.270 nan 0.000 0.433 25 S N 1.040 116.752 115.700 0.020 0.000 2.359 25 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 25 S C 1.846 176.485 174.600 0.065 0.000 1.035 25 S CA 1.493 59.713 58.200 0.033 0.000 1.018 25 S CB -0.310 62.903 63.200 0.021 0.000 0.876 25 S HN 0.342 nan 8.310 nan 0.000 0.448 26 M N 1.311 120.955 119.600 0.073 0.000 2.108 26 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 26 M C 2.105 178.539 176.300 0.223 0.000 1.066 26 M CA 1.673 57.069 55.300 0.159 0.000 1.107 26 M CB -0.794 31.869 32.600 0.104 0.000 1.356 26 M HN 0.412 nan 8.290 nan 0.000 0.406 27 M N 0.072 119.728 119.600 0.094 0.000 2.059 27 M HA -0.256 4.224 4.480 -0.000 0.000 0.259 27 M C 2.053 178.424 176.300 0.118 0.000 1.072 27 M CA 1.744 57.086 55.300 0.070 0.000 1.117 27 M CB -0.459 32.159 32.600 0.031 0.000 1.320 27 M HN 0.244 nan 8.290 nan 0.000 0.408 28 R N 0.231 120.785 120.500 0.090 0.000 2.113 28 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 28 R C 2.162 178.506 176.300 0.073 0.000 1.142 28 R CA 2.386 58.525 56.100 0.065 0.000 0.953 28 R CB -1.867 28.463 30.300 0.049 0.000 0.860 28 R HN 0.644 nan 8.270 nan 0.000 0.438 29 T N -0.475 114.138 114.554 0.097 0.000 2.684 29 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 29 T C 1.971 176.697 174.700 0.043 0.000 1.036 29 T CA 1.392 63.525 62.100 0.056 0.000 1.148 29 T CB -0.624 68.257 68.868 0.023 0.000 0.863 29 T HN 0.067 nan 8.240 nan 0.000 0.436 30 F N 1.609 121.552 119.950 -0.011 0.000 2.171 30 F HA 0.157 4.684 4.527 -0.000 0.000 0.300 30 F C 2.304 178.093 175.800 -0.019 0.000 1.090 30 F CA 0.531 58.521 58.000 -0.016 0.000 1.293 30 F CB -0.609 38.371 39.000 -0.033 0.000 1.013 30 F HN 0.119 nan 8.300 nan 0.000 0.486 31 I N -0.232 120.424 120.570 0.143 0.000 2.454 31 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 31 I C 2.057 178.215 176.117 0.069 0.000 1.156 31 I CA 1.348 62.661 61.300 0.022 0.000 1.433 31 I CB -0.505 37.417 38.000 -0.131 0.000 1.082 31 I HN 0.132 nan 8.210 nan 0.000 0.432 32 K N 1.183 121.648 120.400 0.108 0.000 2.031 32 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 32 K C 2.047 178.801 176.600 0.257 0.000 1.049 32 K CA 1.000 57.454 56.287 0.279 0.000 0.939 32 K CB -0.153 32.478 32.500 0.218 0.000 0.717 32 K HN 0.210 nan 8.250 nan 0.000 0.438 33 K N 0.856 121.305 120.400 0.081 0.000 2.127 33 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 33 K C 2.075 178.678 176.600 0.005 0.000 1.047 33 K CA 1.812 58.097 56.287 -0.004 0.000 0.927 33 K CB -0.404 32.063 32.500 -0.055 0.000 0.716 33 K HN 0.011 nan 8.250 nan 0.000 0.450 34 V N 0.640 120.597 119.914 0.072 0.000 2.270 34 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 34 V C 2.253 178.388 176.094 0.069 0.000 1.043 34 V CA 1.869 64.224 62.300 0.090 0.000 1.014 34 V CB -1.096 30.819 31.823 0.153 0.000 0.645 34 V HN 0.320 nan 8.190 nan 0.000 0.447 35 Y N 2.402 122.712 120.300 0.017 0.000 2.151 35 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 35 Y C 2.371 178.274 175.900 0.005 0.000 1.166 35 Y CA 1.750 59.856 58.100 0.010 0.000 1.163 35 Y CB -0.936 37.524 38.460 -0.000 0.000 0.974 35 Y HN 0.109 nan 8.280 nan 0.000 0.511 36 A N 1.452 123.750 122.820 -0.871 0.000 1.855 36 A HA -0.040 4.279 4.320 -0.000 0.000 0.215 36 A C 2.537 179.900 177.584 -0.368 0.000 1.191 36 A CA 2.227 53.758 52.037 -0.842 0.000 0.613 36 A CB -1.626 17.070 19.000 -0.507 0.000 0.829 36 A HN 0.748 nan 8.150 nan 0.000 0.442 37 A N -0.089 122.608 122.820 -0.204 0.000 1.851 37 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 37 A C 2.152 179.682 177.584 -0.090 0.000 1.195 37 A CA 1.645 53.616 52.037 -0.110 0.000 0.622 37 A CB -0.702 18.266 19.000 -0.053 0.000 0.831 37 A HN 0.498 nan 8.150 nan 0.000 0.444 38 I N 0.018 120.549 120.570 -0.064 0.000 2.248 38 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 38 I C 2.294 178.380 176.117 -0.051 0.000 1.107 38 I CA 2.353 63.633 61.300 -0.035 0.000 1.373 38 I CB -0.611 37.392 38.000 0.005 0.000 1.055 38 I HN 0.540 nan 8.210 nan 0.000 0.418 39 E N 1.076 121.217 120.200 -0.100 0.000 2.158 39 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 39 E C 1.781 178.327 176.600 -0.090 0.000 0.982 39 E CA 1.102 57.447 56.400 -0.092 0.000 0.823 39 E CB 0.101 29.710 29.700 -0.152 0.000 0.766 39 E HN 0.493 nan 8.360 nan 0.000 0.468 40 A N 0.516 123.266 122.820 -0.117 0.000 2.259 40 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 40 A C 0.961 178.510 177.584 -0.058 0.000 1.201 40 A CA 0.803 52.788 52.037 -0.087 0.000 0.824 40 A CB -0.527 18.411 19.000 -0.102 0.000 0.838 40 A HN 0.280 nan 8.150 nan 0.000 0.485 41 G N -0.272 108.499 108.800 -0.050 0.000 3.144 41 G HA2 0.007 3.967 3.960 -0.000 0.000 0.247 41 G HA3 0.007 3.967 3.960 -0.000 0.000 0.247 41 G C -0.539 174.341 174.900 -0.032 0.000 0.899 41 G CA 0.197 45.277 45.100 -0.034 0.000 0.822 41 G HN 0.601 nan 8.290 nan 0.000 0.362 42 D N 2.427 122.811 120.400 -0.028 0.000 3.496 42 D HA -0.014 4.626 4.640 -0.000 0.000 0.225 42 D C 1.714 178.004 176.300 -0.016 0.000 1.490 42 D CA 0.075 54.062 54.000 -0.022 0.000 1.147 42 D CB -0.283 40.501 40.800 -0.026 0.000 1.335 42 D HN 0.519 nan 8.370 nan 0.000 0.720 43 K N 0.205 120.595 120.400 -0.016 0.000 2.228 43 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 43 K C 1.389 177.984 176.600 -0.008 0.000 1.045 43 K CA 1.399 57.677 56.287 -0.015 0.000 0.931 43 K CB -0.684 31.805 32.500 -0.018 0.000 0.727 43 K HN 0.214 nan 8.250 nan 0.000 0.458 44 A N 1.940 124.757 122.820 -0.005 0.000 1.825 44 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 44 A C 2.648 180.239 177.584 0.011 0.000 1.206 44 A CA 2.310 54.348 52.037 0.002 0.000 0.609 44 A CB -1.179 17.821 19.000 -0.000 0.000 0.851 44 A HN 0.479 nan 8.150 nan 0.000 0.445 45 A N -0.212 122.612 122.820 0.006 0.000 1.948 45 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 45 A C 2.495 180.096 177.584 0.028 0.000 1.177 45 A CA 2.503 54.547 52.037 0.011 0.000 0.636 45 A CB -1.176 17.821 19.000 -0.005 0.000 0.815 45 A HN 1.205 nan 8.150 nan 0.000 0.449 46 A N -0.980 121.853 122.820 0.022 0.000 1.859 46 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 46 A C 2.146 179.785 177.584 0.092 0.000 1.198 46 A CA 1.901 53.964 52.037 0.044 0.000 0.629 46 A CB -0.670 18.339 19.000 0.016 0.000 0.830 46 A HN 0.546 nan 8.150 nan 0.000 0.446 47 Q N -0.574 119.265 119.800 0.065 0.000 2.045 47 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 47 Q C 2.160 178.247 176.000 0.145 0.000 0.991 47 Q CA 2.194 58.055 55.803 0.097 0.000 0.851 47 Q CB -0.460 28.306 28.738 0.047 0.000 0.911 47 Q HN 0.711 nan 8.270 nan 0.000 0.418 48 K N 0.742 121.198 120.400 0.093 0.000 2.160 48 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 48 K C 1.699 178.361 176.600 0.104 0.000 1.047 48 K CA 1.590 57.928 56.287 0.085 0.000 0.930 48 K CB -0.365 32.168 32.500 0.054 0.000 0.720 48 K HN 0.171 nan 8.250 nan 0.000 0.450 49 A N -0.843 122.045 122.820 0.114 0.000 2.072 49 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 49 A C 1.957 179.635 177.584 0.157 0.000 1.156 49 A CA 0.563 52.672 52.037 0.120 0.000 0.701 49 A CB -0.581 18.472 19.000 0.088 0.000 0.816 49 A HN 0.453 nan 8.150 nan 0.000 0.458 50 F N 2.589 122.565 119.950 0.044 0.000 2.074 50 F HA -0.152 4.376 4.527 0.000 0.000 0.290 50 F C 2.071 177.895 175.800 0.041 0.000 1.118 50 F CA 1.943 59.967 58.000 0.040 0.000 1.199 50 F CB -0.306 38.711 39.000 0.029 0.000 1.012 50 F HN 0.384 nan 8.300 nan 0.000 0.472 51 N N 0.875 119.666 118.700 0.151 0.000 2.430 51 N HA -0.267 4.473 4.740 -0.000 0.000 0.186 51 N C 1.400 176.879 175.510 -0.051 0.000 1.032 51 N CA 1.530 54.593 53.050 0.022 0.000 0.893 51 N CB -1.204 37.362 38.487 0.132 0.000 0.957 51 N HN 0.735 nan 8.380 nan 0.000 0.442 52 E N 0.725 120.924 120.200 -0.002 0.000 2.152 52 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 52 E C 1.641 178.212 176.600 -0.049 0.000 0.983 52 E CA 1.346 57.763 56.400 0.028 0.000 0.818 52 E CB -0.241 29.543 29.700 0.140 0.000 0.758 52 E HN 0.682 nan 8.360 nan 0.000 0.467 53 M N -0.828 118.708 119.600 -0.107 0.000 2.514 53 M HA 0.177 4.657 4.480 -0.000 0.000 0.258 53 M C 2.230 178.370 176.300 -0.267 0.000 1.159 53 M CA 0.471 55.669 55.300 -0.170 0.000 1.116 53 M CB 0.191 32.749 32.600 -0.069 0.000 1.333 53 M HN -0.113 nan 8.290 nan 0.000 0.487 54 Q N 2.000 121.552 119.800 -0.412 0.000 2.118 54 Q HA -0.168 4.172 4.340 -0.000 0.000 0.211 54 Q C -0.685 175.190 176.000 -0.208 0.000 0.998 54 Q CA 2.798 58.350 55.803 -0.419 0.000 0.872 54 Q CB -1.152 27.316 28.738 -0.449 0.000 0.925 54 Q HN 0.437 nan 8.270 nan 0.000 0.414 55 P HA -0.130 nan 4.420 nan 0.000 0.216 55 P C 1.450 178.674 177.300 -0.127 0.000 1.153 55 P CA 1.235 64.265 63.100 -0.118 0.000 0.844 55 P CB -0.218 31.419 31.700 -0.105 0.000 0.787 56 I N 0.831 121.294 120.570 -0.179 0.000 2.076 56 I HA -0.239 3.931 4.170 -0.000 0.000 0.237 56 I C 2.776 178.824 176.117 -0.116 0.000 1.059 56 I CA 1.921 63.105 61.300 -0.194 0.000 1.317 56 I CB -1.487 36.321 38.000 -0.321 0.000 1.037 56 I HN -0.148 nan 8.210 nan 0.000 0.398 57 V N -1.087 118.768 119.914 -0.097 0.000 2.282 57 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 57 V C 2.100 178.187 176.094 -0.013 0.000 1.057 57 V CA 2.290 64.576 62.300 -0.024 0.000 1.032 57 V CB -0.921 30.907 31.823 0.007 0.000 0.645 57 V HN 0.376 nan 8.190 nan 0.000 0.447 58 D N 0.036 120.415 120.400 -0.035 0.000 2.117 58 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 58 D C 2.354 178.647 176.300 -0.011 0.000 0.987 58 D CA 1.923 55.913 54.000 -0.017 0.000 0.829 58 D CB -0.187 40.597 40.800 -0.026 0.000 0.961 58 D HN 0.525 nan 8.370 nan 0.000 0.460 59 R N 0.453 120.934 120.500 -0.031 0.000 2.070 59 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 59 R C 2.030 178.324 176.300 -0.011 0.000 1.138 59 R CA 1.141 57.225 56.100 -0.026 0.000 0.936 59 R CB -0.005 30.266 30.300 -0.048 0.000 0.839 59 R HN 0.034 nan 8.270 nan 0.000 0.429 60 Q N -0.182 119.608 119.800 -0.017 0.000 2.368 60 Q HA -0.120 4.220 4.340 -0.000 0.000 0.210 60 Q C 1.652 177.668 176.000 0.027 0.000 0.982 60 Q CA 1.550 57.354 55.803 0.001 0.000 0.884 60 Q CB -0.073 28.662 28.738 -0.006 0.000 0.933 60 Q HN 0.476 nan 8.270 nan 0.000 0.460 61 A N 0.008 122.849 122.820 0.035 0.000 1.997 61 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 61 A C 2.241 179.877 177.584 0.088 0.000 1.178 61 A CA 0.934 53.014 52.037 0.071 0.000 0.698 61 A CB -0.331 18.704 19.000 0.058 0.000 0.842 61 A HN 0.293 nan 8.150 nan 0.000 0.458 62 A N -0.491 122.359 122.820 0.050 0.000 2.032 62 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 62 A C 0.979 178.572 177.584 0.016 0.000 1.165 62 A CA 1.387 53.449 52.037 0.042 0.000 0.645 62 A CB -0.111 18.900 19.000 0.018 0.000 0.807 62 A HN 0.193 nan 8.150 nan 0.000 0.453 63 K N -0.461 119.940 120.400 0.001 0.000 2.762 63 K HA 0.439 4.759 4.320 -0.000 0.000 0.180 63 K C 0.650 177.223 176.600 -0.045 0.000 1.067 63 K CA 0.368 56.636 56.287 -0.033 0.000 0.973 63 K CB -0.043 32.448 32.500 -0.014 0.000 1.290 63 K HN 0.621 nan 8.250 nan 0.000 0.604 64 G N 1.300 110.033 108.800 -0.112 0.000 2.527 64 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 64 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 64 G C 0.494 175.402 174.900 0.014 0.000 1.175 64 G CA 0.167 45.206 45.100 -0.101 0.000 0.962 64 G HN 0.483 nan 8.290 nan 0.000 0.560 65 L N -2.180 119.059 121.223 0.026 0.000 4.047 65 L HA -0.331 4.009 4.340 -0.000 0.000 0.053 65 L C 2.317 179.225 176.870 0.063 0.000 3.917 65 L CA 3.886 58.754 54.840 0.047 0.000 1.105 65 L CB -1.491 40.596 42.059 0.047 0.000 3.274 65 L HN 1.150 nan 8.230 nan 0.000 0.827 66 I N -0.917 119.695 120.570 0.070 0.000 2.206 66 I HA 0.020 4.190 4.170 -0.000 0.000 0.239 66 I C 1.475 177.665 176.117 0.123 0.000 1.078 66 I CA 1.912 63.252 61.300 0.068 0.000 1.367 66 I CB -0.548 37.483 38.000 0.051 0.000 1.078 66 I HN 0.670 nan 8.210 nan 0.000 0.413 67 H N 0.883 119.948 119.070 -0.007 0.000 2.881 67 H HA -0.278 4.278 4.556 0.000 0.000 0.307 67 H C 0.199 175.516 175.328 -0.018 0.000 1.064 67 H CA 0.391 56.433 56.048 -0.010 0.000 1.094 67 H CB 0.002 29.759 29.762 -0.008 0.000 1.048 67 H HN 0.134 nan 8.280 nan 0.000 0.783 68 K N -0.971 119.125 120.400 -0.508 0.000 1.800 68 K HA -0.223 4.097 4.320 -0.000 0.000 0.567 68 K C 0.942 177.448 176.600 -0.157 0.000 1.766 68 K CA 1.263 57.314 56.287 -0.392 0.000 0.996 68 K CB -1.257 31.046 32.500 -0.328 0.000 1.627 68 K HN 0.845 nan 8.250 nan 0.000 0.691 69 N N 1.606 120.230 118.700 -0.127 0.000 2.521 69 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 69 N C 1.482 176.945 175.510 -0.078 0.000 1.146 69 N CA 1.007 54.012 53.050 -0.075 0.000 0.893 69 N CB 0.006 38.457 38.487 -0.060 0.000 0.975 69 N HN 0.471 nan 8.380 nan 0.000 0.451 70 K N 1.572 121.906 120.400 -0.109 0.000 2.032 70 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 70 K C 1.996 178.479 176.600 -0.194 0.000 1.054 70 K CA 2.093 58.277 56.287 -0.171 0.000 0.941 70 K CB -0.218 32.188 32.500 -0.157 0.000 0.720 70 K HN 0.166 nan 8.250 nan 0.000 0.449 71 A N 0.702 123.480 122.820 -0.070 0.000 1.873 71 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 71 A C 2.383 180.005 177.584 0.064 0.000 1.186 71 A CA 1.923 53.985 52.037 0.041 0.000 0.616 71 A CB -1.023 18.006 19.000 0.049 0.000 0.823 71 A HN 0.567 nan 8.150 nan 0.000 0.442 72 A N 1.104 123.938 122.820 0.025 0.000 1.884 72 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 72 A C 2.257 179.884 177.584 0.071 0.000 1.197 72 A CA 2.462 54.524 52.037 0.041 0.000 0.637 72 A CB -0.690 18.318 19.000 0.014 0.000 0.827 72 A HN 0.751 nan 8.150 nan 0.000 0.450 73 R N -1.626 118.898 120.500 0.040 0.000 2.115 73 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 73 R C 1.998 178.383 176.300 0.143 0.000 1.111 73 R CA 1.611 57.747 56.100 0.059 0.000 0.976 73 R CB -0.980 29.324 30.300 0.006 0.000 0.870 73 R HN 0.722 nan 8.270 nan 0.000 0.445 74 H N 0.703 119.807 119.070 0.057 0.000 2.466 74 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 74 H C 1.493 176.909 175.328 0.146 0.000 1.113 74 H CA 1.765 57.857 56.048 0.074 0.000 1.273 74 H CB 0.225 30.014 29.762 0.044 0.000 1.371 74 H HN 0.330 nan 8.280 nan 0.000 0.528 75 K N 0.108 120.688 120.400 0.301 0.000 1.995 75 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 75 K C 2.487 179.287 176.600 0.333 0.000 1.041 75 K CA 0.717 57.267 56.287 0.440 0.000 0.942 75 K CB -0.138 32.579 32.500 0.361 0.000 0.731 75 K HN 0.146 nan 8.250 nan 0.000 0.439 76 A N 2.926 125.864 122.820 0.196 0.000 1.882 76 A HA -0.373 3.947 4.320 -0.000 0.000 0.220 76 A C 1.936 179.566 177.584 0.076 0.000 1.253 76 A CA 2.869 54.969 52.037 0.105 0.000 0.664 76 A CB -1.375 17.671 19.000 0.077 0.000 0.838 76 A HN 0.567 nan 8.150 nan 0.000 0.460 77 N N 0.353 119.112 118.700 0.099 0.000 2.084 77 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 77 N C 1.608 177.162 175.510 0.073 0.000 1.030 77 N CA 1.730 54.827 53.050 0.079 0.000 0.849 77 N CB -0.895 37.649 38.487 0.095 0.000 1.012 77 N HN 0.492 nan 8.380 nan 0.000 0.423 78 L N 0.021 121.323 121.223 0.131 0.000 2.043 78 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 78 L C 1.869 178.723 176.870 -0.027 0.000 1.075 78 L CA 1.713 56.631 54.840 0.129 0.000 0.752 78 L CB -0.574 41.670 42.059 0.308 0.000 0.891 78 L HN 0.340 nan 8.230 nan 0.000 0.432 79 T N -0.594 113.866 114.554 -0.157 0.000 2.698 79 T HA -0.113 4.237 4.350 -0.000 0.000 0.260 79 T C 1.883 176.477 174.700 -0.176 0.000 1.044 79 T CA 1.111 62.985 62.100 -0.377 0.000 1.149 79 T CB -0.389 68.208 68.868 -0.451 0.000 0.864 79 T HN 0.468 nan 8.240 nan 0.000 0.419 80 A N 1.364 124.129 122.820 -0.091 0.000 2.093 80 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 80 A C 2.227 179.786 177.584 -0.040 0.000 1.162 80 A CA 1.743 53.750 52.037 -0.051 0.000 0.655 80 A CB -0.674 18.315 19.000 -0.018 0.000 0.805 80 A HN 0.606 nan 8.150 nan 0.000 0.461 81 Q N -0.872 118.907 119.800 -0.035 0.000 2.123 81 Q HA 0.010 4.350 4.340 -0.000 0.000 0.196 81 Q C 2.159 178.139 176.000 -0.033 0.000 0.958 81 Q CA 1.231 57.024 55.803 -0.018 0.000 0.841 81 Q CB -0.312 28.432 28.738 0.010 0.000 0.915 81 Q HN 0.952 nan 8.270 nan 0.000 0.455 82 I N -1.095 119.439 120.570 -0.061 0.000 2.614 82 I HA -0.125 4.045 4.170 -0.000 0.000 0.258 82 I C 0.845 176.922 176.117 -0.067 0.000 1.189 82 I CA 0.956 62.217 61.300 -0.065 0.000 1.462 82 I CB -0.220 37.722 38.000 -0.097 0.000 1.092 82 I HN -0.033 nan 8.210 nan 0.000 0.442 83 N N 1.843 120.497 118.700 -0.076 0.000 2.461 83 N HA 0.037 4.777 4.740 -0.000 0.000 0.188 83 N C 0.470 175.956 175.510 -0.040 0.000 1.134 83 N CA 0.589 53.601 53.050 -0.063 0.000 0.878 83 N CB 0.118 38.563 38.487 -0.070 0.000 0.972 83 N HN 0.595 nan 8.380 nan 0.000 0.456 84 K N 0.004 120.385 120.400 -0.033 0.000 2.684 84 K HA 0.184 4.504 4.320 -0.000 0.000 0.189 84 K C 0.955 177.546 176.600 -0.016 0.000 1.154 84 K CA 0.084 56.359 56.287 -0.021 0.000 1.109 84 K CB 0.704 33.195 32.500 -0.016 0.000 0.826 84 K HN 0.051 nan 8.250 nan 0.000 0.501 85 L N -2.559 118.652 121.223 -0.019 0.000 2.362 85 L HA 0.560 4.900 4.340 -0.000 0.000 0.204 85 L C 0.518 177.378 176.870 -0.015 0.000 1.060 85 L CA 0.200 55.031 54.840 -0.015 0.000 0.827 85 L CB 0.466 42.515 42.059 -0.017 0.000 1.027 85 L HN -0.031 nan 8.230 nan 0.000 0.474 86 A N 0.000 122.809 122.820 -0.018 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486