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 2qb9_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 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 I N 1.674 122.243 120.570 -0.001 0.000 3.209 3 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 3 I C 0.574 176.690 176.117 -0.001 0.000 1.182 3 I CA 0.775 62.074 61.300 -0.001 0.000 1.472 3 I CB -0.771 37.228 38.000 -0.001 0.000 1.515 3 I HN 0.324 nan 8.210 nan 0.000 0.646 4 K N 3.336 123.735 120.400 -0.002 0.000 2.894 4 K HA 0.048 4.368 4.320 -0.000 0.000 0.293 4 K C 0.557 177.156 176.600 -0.002 0.000 1.091 4 K CA 0.089 56.375 56.287 -0.002 0.000 0.865 4 K CB 1.327 33.826 32.500 -0.002 0.000 1.441 4 K HN 0.369 nan 8.250 nan 0.000 0.361 5 S N 0.354 116.052 115.700 -0.003 0.000 2.469 5 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 5 S C 1.690 176.288 174.600 -0.003 0.000 0.998 5 S CA 1.620 59.818 58.200 -0.003 0.000 0.957 5 S CB -0.202 62.995 63.200 -0.004 0.000 0.764 5 S HN 0.603 nan 8.310 nan 0.000 0.514 6 A N 1.916 124.734 122.820 -0.003 0.000 2.032 6 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 6 A C 2.153 179.735 177.584 -0.003 0.000 1.165 6 A CA 1.864 53.899 52.037 -0.003 0.000 0.645 6 A CB -0.874 18.124 19.000 -0.003 0.000 0.807 6 A HN 0.670 nan 8.150 nan 0.000 0.453 7 K N -0.134 120.265 120.400 -0.002 0.000 2.052 7 K HA -0.287 4.033 4.320 -0.000 0.000 0.215 7 K C 2.167 178.765 176.600 -0.002 0.000 1.053 7 K CA 2.274 58.560 56.287 -0.002 0.000 0.934 7 K CB -0.199 32.300 32.500 -0.002 0.000 0.717 7 K HN 0.526 nan 8.250 nan 0.000 0.450 8 K N 0.213 120.611 120.400 -0.003 0.000 2.057 8 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 8 K C 2.215 178.812 176.600 -0.005 0.000 1.049 8 K CA 1.440 57.724 56.287 -0.004 0.000 0.931 8 K CB -0.094 32.403 32.500 -0.005 0.000 0.714 8 K HN -0.049 nan 8.250 nan 0.000 0.440 9 R N 0.587 121.085 120.500 -0.005 0.000 2.083 9 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 9 R C 2.061 178.359 176.300 -0.004 0.000 1.137 9 R CA 1.800 57.897 56.100 -0.006 0.000 0.951 9 R CB -0.835 29.462 30.300 -0.006 0.000 0.851 9 R HN 0.377 nan 8.270 nan 0.000 0.434 10 A N 0.290 123.108 122.820 -0.003 0.000 1.892 10 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 10 A C 2.220 179.804 177.584 0.000 0.000 1.188 10 A CA 2.014 54.050 52.037 -0.001 0.000 0.631 10 A CB -0.699 18.301 19.000 -0.000 0.000 0.822 10 A HN 0.377 nan 8.150 nan 0.000 0.447 11 I N -1.168 119.401 120.570 -0.000 0.000 2.286 11 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 11 I C 2.737 178.853 176.117 -0.000 0.000 1.104 11 I CA 1.507 62.807 61.300 0.000 0.000 1.397 11 I CB -0.531 37.468 38.000 -0.000 0.000 1.072 11 I HN 0.478 nan 8.210 nan 0.000 0.417 12 Q N 0.731 120.529 119.800 -0.004 0.000 2.112 12 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 12 Q C 2.367 178.364 176.000 -0.005 0.000 0.987 12 Q CA 2.475 58.274 55.803 -0.007 0.000 0.858 12 Q CB -0.076 28.656 28.738 -0.010 0.000 0.905 12 Q HN 0.459 nan 8.270 nan 0.000 0.420 13 S N -0.189 115.509 115.700 -0.003 0.000 2.357 13 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 13 S C 1.869 176.473 174.600 0.007 0.000 1.031 13 S CA 1.203 59.404 58.200 0.001 0.000 0.982 13 S CB -0.344 62.856 63.200 -0.000 0.000 0.853 13 S HN 0.434 nan 8.310 nan 0.000 0.458 14 E N 1.320 121.524 120.200 0.007 0.000 2.038 14 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 14 E C 2.078 178.688 176.600 0.017 0.000 1.000 14 E CA 1.179 57.586 56.400 0.011 0.000 0.803 14 E CB -0.342 29.363 29.700 0.009 0.000 0.750 14 E HN 0.276 nan 8.360 nan 0.000 0.448 15 K N 0.232 120.641 120.400 0.014 0.000 2.097 15 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 15 K C 1.959 178.578 176.600 0.032 0.000 1.049 15 K CA 1.041 57.340 56.287 0.020 0.000 0.933 15 K CB -0.445 32.061 32.500 0.011 0.000 0.717 15 K HN 0.173 nan 8.250 nan 0.000 0.442 16 A N 1.423 124.256 122.820 0.023 0.000 1.930 16 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 16 A C 2.196 179.824 177.584 0.073 0.000 1.175 16 A CA 1.269 53.325 52.037 0.032 0.000 0.627 16 A CB -0.442 18.561 19.000 0.005 0.000 0.815 16 A HN 0.217 nan 8.150 nan 0.000 0.443 17 R N 0.386 120.915 120.500 0.050 0.000 2.096 17 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 17 R C 1.922 178.256 176.300 0.057 0.000 1.139 17 R CA 2.177 58.306 56.100 0.048 0.000 0.952 17 R CB -0.449 29.869 30.300 0.029 0.000 0.854 17 R HN 0.547 nan 8.270 nan 0.000 0.436 18 K N -0.615 119.819 120.400 0.057 0.000 2.044 18 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 18 K C 2.291 178.929 176.600 0.064 0.000 1.049 18 K CA 1.861 58.178 56.287 0.051 0.000 0.927 18 K CB -0.472 32.057 32.500 0.048 0.000 0.713 18 K HN 0.394 nan 8.250 nan 0.000 0.443 19 H N 0.979 120.053 119.070 0.006 0.000 2.353 19 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 19 H C 1.493 176.826 175.328 0.008 0.000 1.090 19 H CA 1.939 57.991 56.048 0.006 0.000 1.327 19 H CB 0.124 29.888 29.762 0.003 0.000 1.383 19 H HN 0.193 nan 8.280 nan 0.000 0.508 20 N N 0.675 119.445 118.700 0.117 0.000 2.069 20 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 20 N C 2.221 177.718 175.510 -0.021 0.000 1.031 20 N CA 1.751 54.835 53.050 0.056 0.000 0.852 20 N CB -0.442 38.093 38.487 0.080 0.000 1.018 20 N HN 0.410 nan 8.380 nan 0.000 0.423 21 A N 0.841 123.658 122.820 -0.006 0.000 1.849 21 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 21 A C 2.350 179.913 177.584 -0.035 0.000 1.202 21 A CA 2.665 54.696 52.037 -0.010 0.000 0.629 21 A CB -1.425 17.576 19.000 0.001 0.000 0.834 21 A HN 0.450 nan 8.150 nan 0.000 0.447 22 S N 0.075 115.740 115.700 -0.059 0.000 2.369 22 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 22 S C 1.993 176.539 174.600 -0.089 0.000 1.043 22 S CA 1.597 59.755 58.200 -0.071 0.000 1.074 22 S CB -0.654 62.491 63.200 -0.092 0.000 0.962 22 S HN 0.538 nan 8.310 nan 0.000 0.433 23 R N 1.404 121.797 120.500 -0.178 0.000 2.091 23 R HA 0.039 4.379 4.340 -0.000 0.000 0.238 23 R C 2.563 178.828 176.300 -0.058 0.000 1.136 23 R CA 1.530 57.538 56.100 -0.154 0.000 0.959 23 R CB -0.998 29.153 30.300 -0.248 0.000 0.856 23 R HN 0.598 nan 8.270 nan 0.000 0.437 24 R N 0.594 121.071 120.500 -0.038 0.000 2.073 24 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 24 R C 2.236 178.549 176.300 0.021 0.000 1.134 24 R CA 1.791 57.893 56.100 0.004 0.000 0.952 24 R CB -0.008 30.298 30.300 0.011 0.000 0.850 24 R HN 0.131 nan 8.270 nan 0.000 0.433 25 S N 1.026 116.734 115.700 0.014 0.000 2.353 25 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 25 S C 1.844 176.481 174.600 0.061 0.000 1.035 25 S CA 1.597 59.814 58.200 0.028 0.000 1.025 25 S CB -0.355 62.854 63.200 0.015 0.000 0.902 25 S HN 0.361 nan 8.310 nan 0.000 0.440 26 M N 1.382 121.024 119.600 0.071 0.000 2.073 26 M HA -0.145 4.335 4.480 -0.000 0.000 0.258 26 M C 2.152 178.601 176.300 0.248 0.000 1.070 26 M CA 1.814 57.213 55.300 0.165 0.000 1.103 26 M CB -0.859 31.812 32.600 0.118 0.000 1.321 26 M HN 0.417 nan 8.290 nan 0.000 0.405 27 M N -0.090 119.576 119.600 0.110 0.000 2.067 27 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 27 M C 2.064 178.434 176.300 0.118 0.000 1.069 27 M CA 1.701 57.049 55.300 0.081 0.000 1.117 27 M CB -0.493 32.122 32.600 0.026 0.000 1.334 27 M HN 0.268 nan 8.290 nan 0.000 0.407 28 R N 0.284 120.836 120.500 0.087 0.000 2.112 28 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 28 R C 2.204 178.543 176.300 0.065 0.000 1.137 28 R CA 2.456 58.594 56.100 0.064 0.000 0.944 28 R CB -1.689 28.643 30.300 0.053 0.000 0.857 28 R HN 0.655 nan 8.270 nan 0.000 0.435 29 T N -0.680 113.922 114.554 0.080 0.000 2.684 29 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 29 T C 1.976 176.682 174.700 0.011 0.000 1.036 29 T CA 1.368 63.484 62.100 0.026 0.000 1.148 29 T CB -0.686 68.169 68.868 -0.023 0.000 0.863 29 T HN 0.077 nan 8.240 nan 0.000 0.436 30 F N 1.602 121.538 119.950 -0.024 0.000 2.161 30 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 30 F C 2.285 178.065 175.800 -0.034 0.000 1.089 30 F CA 0.704 58.687 58.000 -0.028 0.000 1.282 30 F CB -0.609 38.366 39.000 -0.041 0.000 1.010 30 F HN 0.142 nan 8.300 nan 0.000 0.485 31 I N -0.387 120.256 120.570 0.121 0.000 2.315 31 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 31 I C 2.201 178.340 176.117 0.037 0.000 1.117 31 I CA 1.364 62.668 61.300 0.006 0.000 1.404 31 I CB -0.501 37.410 38.000 -0.149 0.000 1.071 31 I HN 0.057 nan 8.210 nan 0.000 0.419 32 K N 1.116 121.544 120.400 0.048 0.000 2.097 32 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 32 K C 2.076 178.751 176.600 0.124 0.000 1.050 32 K CA 1.157 57.505 56.287 0.102 0.000 0.938 32 K CB -0.060 32.484 32.500 0.073 0.000 0.718 32 K HN 0.259 nan 8.250 nan 0.000 0.442 33 K N 0.570 120.996 120.400 0.043 0.000 2.152 33 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 33 K C 1.982 178.605 176.600 0.039 0.000 1.048 33 K CA 1.362 57.654 56.287 0.008 0.000 0.933 33 K CB -0.163 32.305 32.500 -0.053 0.000 0.721 33 K HN -0.025 nan 8.250 nan 0.000 0.447 34 V N 0.689 120.654 119.914 0.085 0.000 2.295 34 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 34 V C 2.152 178.311 176.094 0.109 0.000 1.049 34 V CA 1.812 64.179 62.300 0.111 0.000 1.024 34 V CB -0.798 31.120 31.823 0.158 0.000 0.648 34 V HN 0.275 nan 8.190 nan 0.000 0.447 35 Y N 2.009 122.323 120.300 0.022 0.000 2.097 35 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 35 Y C 2.448 178.353 175.900 0.008 0.000 1.152 35 Y CA 1.558 59.667 58.100 0.015 0.000 1.136 35 Y CB -0.951 37.514 38.460 0.009 0.000 0.975 35 Y HN 0.114 nan 8.280 nan 0.000 0.498 36 A N 1.254 123.903 122.820 -0.284 0.000 1.884 36 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 36 A C 2.529 179.948 177.584 -0.275 0.000 1.197 36 A CA 2.960 54.779 52.037 -0.365 0.000 0.637 36 A CB -1.765 17.159 19.000 -0.127 0.000 0.827 36 A HN 0.763 nan 8.150 nan 0.000 0.450 37 A N -0.374 122.361 122.820 -0.142 0.000 1.865 37 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 37 A C 2.118 179.638 177.584 -0.108 0.000 1.191 37 A CA 1.710 53.692 52.037 -0.093 0.000 0.623 37 A CB -0.578 18.402 19.000 -0.034 0.000 0.826 37 A HN 0.433 nan 8.150 nan 0.000 0.444 38 I N 0.018 120.527 120.570 -0.102 0.000 2.091 38 I HA -0.221 3.949 4.170 -0.000 0.000 0.239 38 I C 2.587 178.627 176.117 -0.128 0.000 1.061 38 I CA 1.957 63.210 61.300 -0.079 0.000 1.317 38 I CB -1.121 36.871 38.000 -0.012 0.000 1.031 38 I HN 0.498 nan 8.210 nan 0.000 0.401 39 E N 0.898 120.933 120.200 -0.275 0.000 2.110 39 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 39 E C 1.931 178.419 176.600 -0.186 0.000 0.988 39 E CA 1.409 57.644 56.400 -0.276 0.000 0.804 39 E CB 0.132 29.463 29.700 -0.615 0.000 0.745 39 E HN 0.437 nan 8.360 nan 0.000 0.458 40 A N 0.253 122.957 122.820 -0.193 0.000 2.238 40 A HA 0.257 4.577 4.320 -0.000 0.000 0.208 40 A C 1.038 178.574 177.584 -0.080 0.000 1.177 40 A CA 0.937 52.901 52.037 -0.121 0.000 0.804 40 A CB -0.374 18.556 19.000 -0.117 0.000 0.823 40 A HN 0.291 nan 8.150 nan 0.000 0.482 41 G N -0.261 108.493 108.800 -0.077 0.000 2.883 41 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.219 41 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.219 41 G C -0.608 174.267 174.900 -0.042 0.000 0.908 41 G CA 0.215 45.285 45.100 -0.050 0.000 0.978 41 G HN 0.589 nan 8.290 nan 0.000 0.365 42 D N 2.509 122.887 120.400 -0.037 0.000 2.914 42 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 42 D C 1.630 177.919 176.300 -0.019 0.000 1.405 42 D CA -0.092 53.892 54.000 -0.027 0.000 0.900 42 D CB -0.006 40.777 40.800 -0.029 0.000 1.518 42 D HN 0.449 nan 8.370 nan 0.000 0.548 43 K N 0.774 121.163 120.400 -0.017 0.000 2.218 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 43 K C 1.341 177.938 176.600 -0.005 0.000 1.046 43 K CA 1.247 57.526 56.287 -0.015 0.000 0.933 43 K CB -0.632 31.858 32.500 -0.016 0.000 0.728 43 K HN 0.224 nan 8.250 nan 0.000 0.454 44 A N 2.029 124.848 122.820 -0.002 0.000 1.821 44 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 44 A C 2.641 180.235 177.584 0.016 0.000 1.214 44 A CA 2.306 54.347 52.037 0.006 0.000 0.608 44 A CB -1.267 17.735 19.000 0.003 0.000 0.862 44 A HN 0.466 nan 8.150 nan 0.000 0.448 45 A N -0.345 122.481 122.820 0.011 0.000 1.986 45 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 45 A C 2.451 180.056 177.584 0.035 0.000 1.171 45 A CA 2.442 54.490 52.037 0.018 0.000 0.640 45 A CB -1.142 17.859 19.000 0.002 0.000 0.811 45 A HN 1.182 nan 8.150 nan 0.000 0.451 46 A N -0.625 122.211 122.820 0.026 0.000 1.849 46 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 46 A C 2.133 179.773 177.584 0.092 0.000 1.202 46 A CA 1.790 53.853 52.037 0.043 0.000 0.629 46 A CB -0.797 18.208 19.000 0.008 0.000 0.834 46 A HN 0.614 nan 8.150 nan 0.000 0.447 47 Q N -0.691 119.150 119.800 0.067 0.000 2.045 47 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 47 Q C 2.274 178.381 176.000 0.178 0.000 0.991 47 Q CA 2.050 57.920 55.803 0.111 0.000 0.851 47 Q CB -0.338 28.435 28.738 0.058 0.000 0.911 47 Q HN 0.753 nan 8.270 nan 0.000 0.418 48 K N 0.516 120.983 120.400 0.111 0.000 2.020 48 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 48 K C 2.053 178.720 176.600 0.112 0.000 1.050 48 K CA 1.442 57.787 56.287 0.097 0.000 0.929 48 K CB -0.220 32.317 32.500 0.062 0.000 0.714 48 K HN 0.178 nan 8.250 nan 0.000 0.443 49 A N 0.304 123.193 122.820 0.114 0.000 2.019 49 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 49 A C 1.948 179.621 177.584 0.149 0.000 1.164 49 A CA 1.267 53.375 52.037 0.118 0.000 0.644 49 A CB -0.722 18.334 19.000 0.094 0.000 0.805 49 A HN 0.578 nan 8.150 nan 0.000 0.449 50 F N 2.505 122.478 119.950 0.039 0.000 2.074 50 F HA -0.204 4.323 4.527 0.000 0.000 0.293 50 F C 2.023 177.841 175.800 0.030 0.000 1.116 50 F CA 2.004 60.024 58.000 0.033 0.000 1.212 50 F CB -0.369 38.646 39.000 0.025 0.000 0.998 50 F HN 0.421 nan 8.300 nan 0.000 0.471 51 N N 0.568 119.246 118.700 -0.036 0.000 2.453 51 N HA -0.228 4.512 4.740 -0.000 0.000 0.183 51 N C 1.440 176.872 175.510 -0.129 0.000 1.041 51 N CA 1.229 54.190 53.050 -0.149 0.000 0.900 51 N CB -1.046 37.471 38.487 0.050 0.000 0.961 51 N HN 0.716 nan 8.380 nan 0.000 0.443 52 E N 0.823 120.992 120.200 -0.052 0.000 2.208 52 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 52 E C 1.558 178.108 176.600 -0.082 0.000 0.988 52 E CA 1.303 57.700 56.400 -0.006 0.000 0.828 52 E CB -0.237 29.532 29.700 0.114 0.000 0.763 52 E HN 0.716 nan 8.360 nan 0.000 0.478 53 M N -0.850 118.667 119.600 -0.138 0.000 2.421 53 M HA 0.217 4.697 4.480 -0.000 0.000 0.258 53 M C 2.105 178.249 176.300 -0.261 0.000 1.122 53 M CA 0.494 55.680 55.300 -0.191 0.000 1.078 53 M CB 0.285 32.834 32.600 -0.084 0.000 1.380 53 M HN -0.083 nan 8.290 nan 0.000 0.499 54 Q N 2.241 121.816 119.800 -0.376 0.000 2.118 54 Q HA -0.152 4.188 4.340 -0.000 0.000 0.211 54 Q C -0.699 175.178 176.000 -0.205 0.000 0.998 54 Q CA 2.802 58.382 55.803 -0.371 0.000 0.872 54 Q CB -1.052 27.432 28.738 -0.423 0.000 0.925 54 Q HN 0.452 nan 8.270 nan 0.000 0.414 55 P HA -0.129 nan 4.420 nan 0.000 0.217 55 P C 1.231 178.449 177.300 -0.136 0.000 1.154 55 P CA 1.255 64.276 63.100 -0.131 0.000 0.841 55 P CB -0.135 31.491 31.700 -0.122 0.000 0.788 56 I N 0.932 121.389 120.570 -0.189 0.000 2.052 56 I HA -0.245 3.925 4.170 -0.000 0.000 0.235 56 I C 2.779 178.826 176.117 -0.118 0.000 1.046 56 I CA 1.961 63.142 61.300 -0.199 0.000 1.308 56 I CB -1.590 36.217 38.000 -0.321 0.000 1.031 56 I HN -0.155 nan 8.210 nan 0.000 0.395 57 V N -0.838 119.016 119.914 -0.100 0.000 2.278 57 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 57 V C 2.064 178.148 176.094 -0.018 0.000 1.062 57 V CA 2.359 64.643 62.300 -0.028 0.000 1.038 57 V CB -0.990 30.833 31.823 -0.000 0.000 0.646 57 V HN 0.393 nan 8.190 nan 0.000 0.447 58 D N 0.124 120.497 120.400 -0.044 0.000 2.117 58 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 58 D C 2.334 178.621 176.300 -0.023 0.000 0.987 58 D CA 2.032 56.013 54.000 -0.031 0.000 0.829 58 D CB -0.215 40.559 40.800 -0.043 0.000 0.961 58 D HN 0.577 nan 8.370 nan 0.000 0.460 59 R N 0.646 121.124 120.500 -0.036 0.000 2.070 59 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 59 R C 2.116 178.415 176.300 -0.002 0.000 1.137 59 R CA 1.328 57.413 56.100 -0.025 0.000 0.945 59 R CB 0.010 30.283 30.300 -0.045 0.000 0.845 59 R HN 0.051 nan 8.270 nan 0.000 0.430 60 Q N 0.256 120.053 119.800 -0.005 0.000 2.197 60 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 60 Q C 2.021 178.051 176.000 0.049 0.000 0.984 60 Q CA 1.665 57.480 55.803 0.020 0.000 0.869 60 Q CB -0.517 28.230 28.738 0.017 0.000 0.906 60 Q HN 0.501 nan 8.270 nan 0.000 0.426 61 A N 1.372 124.217 122.820 0.041 0.000 1.877 61 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 61 A C 2.399 180.051 177.584 0.113 0.000 1.186 61 A CA 2.129 54.200 52.037 0.058 0.000 0.620 61 A CB -0.823 18.176 19.000 -0.002 0.000 0.822 61 A HN 0.394 nan 8.150 nan 0.000 0.443 62 A N -0.235 122.630 122.820 0.075 0.000 1.841 62 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 62 A C 1.446 179.088 177.584 0.096 0.000 1.199 62 A CA 1.481 53.572 52.037 0.090 0.000 0.621 62 A CB -0.374 18.652 19.000 0.044 0.000 0.835 62 A HN 0.279 nan 8.150 nan 0.000 0.445 63 K N 0.958 121.397 120.400 0.065 0.000 3.000 63 K HA 0.258 4.578 4.320 -0.000 0.000 0.265 63 K C 1.166 177.798 176.600 0.053 0.000 1.260 63 K CA 0.661 56.978 56.287 0.051 0.000 1.209 63 K CB -1.255 31.278 32.500 0.054 0.000 1.484 63 K HN 0.688 nan 8.250 nan 0.000 0.283 64 G N 1.353 110.180 108.800 0.045 0.000 2.629 64 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.313 64 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.313 64 G C 0.641 175.584 174.900 0.072 0.000 1.217 64 G CA 0.447 45.554 45.100 0.012 0.000 0.994 64 G HN 0.455 nan 8.290 nan 0.000 0.549 65 L N -1.811 119.443 121.223 0.052 0.000 4.047 65 L HA -0.326 4.014 4.340 -0.000 0.000 0.053 65 L C 2.223 179.136 176.870 0.071 0.000 3.917 65 L CA 3.897 58.772 54.840 0.058 0.000 1.105 65 L CB -1.631 40.462 42.059 0.057 0.000 3.274 65 L HN 1.116 nan 8.230 nan 0.000 0.827 66 I N -0.528 120.090 120.570 0.081 0.000 2.185 66 I HA 0.021 4.191 4.170 -0.000 0.000 0.235 66 I C 1.528 177.724 176.117 0.132 0.000 1.069 66 I CA 1.925 63.272 61.300 0.079 0.000 1.354 66 I CB -0.533 37.505 38.000 0.063 0.000 1.093 66 I HN 0.715 nan 8.210 nan 0.000 0.411 67 H N 1.426 120.498 119.070 0.003 0.000 3.456 67 H HA -0.260 4.296 4.556 0.000 0.000 0.280 67 H C 0.210 175.533 175.328 -0.008 0.000 0.808 67 H CA 0.898 56.945 56.048 -0.001 0.000 0.966 67 H CB 0.001 29.764 29.762 0.001 0.000 0.996 67 H HN 0.219 nan 8.280 nan 0.000 0.670 68 K N -0.727 119.205 120.400 -0.781 0.000 1.158 68 K HA -0.224 4.096 4.320 -0.000 0.000 0.761 68 K C 0.985 177.458 176.600 -0.212 0.000 1.935 68 K CA 1.171 57.203 56.287 -0.425 0.000 1.254 68 K CB -1.335 31.073 32.500 -0.153 0.000 2.305 68 K HN 0.871 nan 8.250 nan 0.000 0.429 69 N N 1.552 120.172 118.700 -0.134 0.000 2.575 69 N HA -0.085 4.655 4.740 -0.000 0.000 0.192 69 N C 1.443 176.906 175.510 -0.079 0.000 1.200 69 N CA 0.565 53.563 53.050 -0.086 0.000 0.897 69 N CB 0.161 38.611 38.487 -0.061 0.000 0.990 69 N HN 0.390 nan 8.380 nan 0.000 0.449 70 K N 2.002 122.344 120.400 -0.096 0.000 1.978 70 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 70 K C 2.187 178.691 176.600 -0.161 0.000 1.049 70 K CA 1.695 57.897 56.287 -0.142 0.000 0.939 70 K CB -0.173 32.257 32.500 -0.116 0.000 0.721 70 K HN 0.150 nan 8.250 nan 0.000 0.441 71 A N 0.857 123.647 122.820 -0.049 0.000 1.933 71 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 71 A C 2.311 179.943 177.584 0.080 0.000 1.175 71 A CA 1.901 53.981 52.037 0.073 0.000 0.628 71 A CB -0.908 18.129 19.000 0.062 0.000 0.814 71 A HN 0.563 nan 8.150 nan 0.000 0.444 72 A N 1.240 124.072 122.820 0.020 0.000 1.849 72 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 72 A C 2.243 179.869 177.584 0.070 0.000 1.202 72 A CA 2.285 54.342 52.037 0.034 0.000 0.629 72 A CB -0.747 18.252 19.000 -0.001 0.000 0.834 72 A HN 0.724 nan 8.150 nan 0.000 0.447 73 R N -1.223 119.298 120.500 0.034 0.000 2.127 73 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 73 R C 1.967 178.344 176.300 0.129 0.000 1.134 73 R CA 1.867 57.996 56.100 0.049 0.000 0.975 73 R CB -1.070 29.228 30.300 -0.004 0.000 0.865 73 R HN 0.758 nan 8.270 nan 0.000 0.447 74 H N 0.843 119.947 119.070 0.057 0.000 2.394 74 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 74 H C 1.677 177.096 175.328 0.152 0.000 1.113 74 H CA 1.991 58.086 56.048 0.079 0.000 1.277 74 H CB 0.188 29.984 29.762 0.056 0.000 1.370 74 H HN 0.342 nan 8.280 nan 0.000 0.506 75 K N 0.129 120.719 120.400 0.317 0.000 2.007 75 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 75 K C 2.455 179.236 176.600 0.302 0.000 1.047 75 K CA 0.714 57.275 56.287 0.456 0.000 0.937 75 K CB -0.065 32.654 32.500 0.366 0.000 0.718 75 K HN 0.172 nan 8.250 nan 0.000 0.438 76 A N 3.044 125.971 122.820 0.178 0.000 1.859 76 A HA -0.365 3.955 4.320 -0.000 0.000 0.218 76 A C 1.953 179.569 177.584 0.052 0.000 1.242 76 A CA 2.780 54.870 52.037 0.089 0.000 0.661 76 A CB -1.349 17.690 19.000 0.065 0.000 0.842 76 A HN 0.555 nan 8.150 nan 0.000 0.455 77 N N 0.450 119.193 118.700 0.071 0.000 2.069 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 77 N C 1.569 177.100 175.510 0.036 0.000 1.031 77 N CA 1.768 54.849 53.050 0.051 0.000 0.852 77 N CB -0.827 37.702 38.487 0.069 0.000 1.018 77 N HN 0.503 nan 8.380 nan 0.000 0.423 78 L N 0.029 121.298 121.223 0.078 0.000 2.013 78 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 78 L C 2.051 178.834 176.870 -0.144 0.000 1.073 78 L CA 1.791 56.661 54.840 0.050 0.000 0.753 78 L CB -0.696 41.497 42.059 0.223 0.000 0.890 78 L HN 0.324 nan 8.230 nan 0.000 0.432 79 T N -0.410 113.963 114.554 -0.303 0.000 2.643 79 T HA -0.201 4.149 4.350 -0.000 0.000 0.264 79 T C 1.841 176.411 174.700 -0.217 0.000 1.045 79 T CA 1.351 63.172 62.100 -0.465 0.000 1.155 79 T CB -0.387 68.218 68.868 -0.438 0.000 0.863 79 T HN 0.497 nan 8.240 nan 0.000 0.420 80 A N 1.096 123.845 122.820 -0.119 0.000 2.139 80 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 80 A C 2.166 179.717 177.584 -0.055 0.000 1.159 80 A CA 1.612 53.609 52.037 -0.067 0.000 0.662 80 A CB -0.574 18.407 19.000 -0.032 0.000 0.796 80 A HN 0.627 nan 8.150 nan 0.000 0.463 81 Q N -1.247 118.519 119.800 -0.058 0.000 2.349 81 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 81 Q C 1.614 177.586 176.000 -0.047 0.000 0.920 81 Q CA 0.883 56.668 55.803 -0.031 0.000 0.901 81 Q CB -0.081 28.660 28.738 0.005 0.000 1.021 81 Q HN 0.902 nan 8.270 nan 0.000 0.519 82 I N -1.466 119.050 120.570 -0.092 0.000 3.646 82 I HA 0.037 4.207 4.170 -0.000 0.000 0.301 82 I C 0.837 176.902 176.117 -0.086 0.000 1.276 82 I CA 0.505 61.750 61.300 -0.092 0.000 1.254 82 I CB -0.053 37.860 38.000 -0.144 0.000 1.020 82 I HN -0.053 nan 8.210 nan 0.000 0.473 83 N N 2.228 120.881 118.700 -0.079 0.000 2.607 83 N HA 0.068 4.808 4.740 -0.000 0.000 0.207 83 N C 1.061 176.548 175.510 -0.039 0.000 1.040 83 N CA 0.753 53.766 53.050 -0.061 0.000 0.947 83 N CB -0.256 38.192 38.487 -0.065 0.000 1.293 83 N HN 0.397 nan 8.380 nan 0.000 0.446 84 K N 2.179 122.559 120.400 -0.034 0.000 2.591 84 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 84 K C 1.696 178.285 176.600 -0.018 0.000 1.026 84 K CA 0.067 56.341 56.287 -0.022 0.000 1.127 84 K CB -0.148 32.342 32.500 -0.017 0.000 0.871 84 K HN 0.282 nan 8.250 nan 0.000 0.507 85 L N -2.720 118.489 121.223 -0.022 0.000 2.202 85 L HA 0.288 4.628 4.340 -0.000 0.000 0.205 85 L C 0.796 177.656 176.870 -0.017 0.000 1.083 85 L CA 0.202 55.031 54.840 -0.019 0.000 0.790 85 L CB 0.106 42.152 42.059 -0.023 0.000 0.942 85 L HN -0.001 nan 8.230 nan 0.000 0.452 86 A N 0.000 122.809 122.820 -0.019 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 86 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486