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 3ofa_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 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 I N 2.552 123.123 120.570 0.001 0.000 2.849 3 I HA -0.280 3.890 4.170 0.000 0.000 0.166 3 I C 0.454 176.571 176.117 0.001 0.000 0.912 3 I CA 1.179 62.480 61.300 0.001 0.000 2.688 3 I CB -0.235 37.766 38.000 0.001 0.000 0.657 3 I HN 0.451 nan 8.210 nan 0.000 0.356 4 K N 5.352 125.752 120.400 0.001 0.000 2.057 4 K HA -0.017 4.303 4.320 0.000 0.000 0.383 4 K C 0.691 177.291 176.600 0.001 0.000 1.757 4 K CA 0.642 56.930 56.287 0.001 0.000 1.115 4 K CB 0.292 32.793 32.500 0.002 0.000 1.387 4 K HN 0.725 nan 8.250 nan 0.000 0.454 5 S N 2.339 118.040 115.700 0.001 0.000 2.498 5 S HA -0.371 4.099 4.470 0.000 0.000 0.391 5 S C 1.144 175.745 174.600 0.001 0.000 1.216 5 S CA 2.236 60.437 58.200 0.001 0.000 1.870 5 S CB -0.821 62.380 63.200 0.001 0.000 1.585 5 S HN 1.090 nan 8.310 nan 0.000 0.491 6 A N 2.318 125.139 122.820 0.001 0.000 3.029 6 A HA 0.387 4.707 4.320 0.000 0.000 0.251 6 A C 1.464 179.050 177.584 0.002 0.000 1.749 6 A CA 0.249 52.288 52.037 0.002 0.000 1.386 6 A CB -0.639 18.362 19.000 0.002 0.000 1.043 6 A HN 0.821 nan 8.150 nan 0.000 0.638 7 K N 0.651 121.053 120.400 0.002 0.000 2.365 7 K HA -0.070 4.251 4.320 0.000 0.000 0.197 7 K C 1.568 178.170 176.600 0.002 0.000 1.042 7 K CA 0.946 57.234 56.287 0.002 0.000 0.987 7 K CB -0.155 32.346 32.500 0.002 0.000 0.779 7 K HN 0.598 nan 8.250 nan 0.000 0.484 8 K N 1.615 122.016 120.400 0.002 0.000 2.147 8 K HA -0.133 4.187 4.320 0.000 0.000 0.205 8 K C 2.090 178.691 176.600 0.002 0.000 1.049 8 K CA 0.993 57.281 56.287 0.001 0.000 0.936 8 K CB -0.077 32.423 32.500 0.000 0.000 0.722 8 K HN -0.098 nan 8.250 nan 0.000 0.446 9 R N 0.979 121.481 120.500 0.003 0.000 2.105 9 R HA -0.040 4.300 4.340 0.000 0.000 0.239 9 R C 2.179 178.482 176.300 0.005 0.000 1.135 9 R CA 1.752 57.854 56.100 0.004 0.000 0.967 9 R CB -0.813 29.490 30.300 0.004 0.000 0.861 9 R HN 0.465 nan 8.270 nan 0.000 0.442 10 A N 0.451 123.274 122.820 0.005 0.000 1.897 10 A HA -0.058 4.262 4.320 0.000 0.000 0.215 10 A C 2.174 179.762 177.584 0.006 0.000 1.181 10 A CA 1.369 53.410 52.037 0.006 0.000 0.620 10 A CB -0.695 18.309 19.000 0.005 0.000 0.821 10 A HN 0.520 nan 8.150 nan 0.000 0.443 11 I N -1.240 119.333 120.570 0.005 0.000 2.315 11 I HA -0.248 3.922 4.170 0.000 0.000 0.248 11 I C 2.294 178.414 176.117 0.005 0.000 1.117 11 I CA 2.255 63.557 61.300 0.005 0.000 1.404 11 I CB -0.348 37.654 38.000 0.003 0.000 1.071 11 I HN 0.500 nan 8.210 nan 0.000 0.419 12 Q N 1.496 121.298 119.800 0.004 0.000 2.124 12 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 12 Q C 2.297 178.302 176.000 0.007 0.000 0.977 12 Q CA 2.580 58.385 55.803 0.003 0.000 0.850 12 Q CB -0.138 28.601 28.738 0.001 0.000 0.901 12 Q HN 0.758 nan 8.270 nan 0.000 0.429 13 S N -0.688 115.018 115.700 0.010 0.000 2.436 13 S HA -0.068 4.403 4.470 0.000 0.000 0.228 13 S C 1.726 176.339 174.600 0.020 0.000 1.014 13 S CA 0.659 58.868 58.200 0.016 0.000 0.950 13 S CB -0.069 63.140 63.200 0.015 0.000 0.784 13 S HN 0.337 nan 8.310 nan 0.000 0.504 14 E N 1.675 121.884 120.200 0.016 0.000 2.107 14 E HA -0.073 4.277 4.350 0.000 0.000 0.191 14 E C 2.033 178.648 176.600 0.025 0.000 0.982 14 E CA 0.538 56.949 56.400 0.019 0.000 0.809 14 E CB -0.282 29.426 29.700 0.013 0.000 0.756 14 E HN 0.443 nan 8.360 nan 0.000 0.459 15 K N 1.117 121.529 120.400 0.020 0.000 2.059 15 K HA -0.204 4.116 4.320 0.000 0.000 0.212 15 K C 1.875 178.502 176.600 0.045 0.000 1.050 15 K CA 1.530 57.830 56.287 0.021 0.000 0.927 15 K CB -0.264 32.238 32.500 0.003 0.000 0.714 15 K HN 0.065 nan 8.250 nan 0.000 0.447 16 A N 1.764 124.613 122.820 0.048 0.000 1.841 16 A HA -0.155 4.165 4.320 0.000 0.000 0.214 16 A C 2.231 179.873 177.584 0.096 0.000 1.195 16 A CA 1.442 53.533 52.037 0.091 0.000 0.611 16 A CB -0.644 18.397 19.000 0.068 0.000 0.835 16 A HN 0.310 nan 8.150 nan 0.000 0.443 17 R N 0.380 120.913 120.500 0.054 0.000 2.189 17 R HA -0.258 4.082 4.340 0.000 0.000 0.252 17 R C 1.991 178.311 176.300 0.034 0.000 1.134 17 R CA 2.549 58.670 56.100 0.035 0.000 0.954 17 R CB -0.561 29.753 30.300 0.024 0.000 0.890 17 R HN 0.720 nan 8.270 nan 0.000 0.443 18 K N -1.511 118.917 120.400 0.046 0.000 2.031 18 K HA -0.119 4.201 4.320 0.000 0.000 0.205 18 K C 2.182 178.818 176.600 0.060 0.000 1.049 18 K CA 1.096 57.407 56.287 0.041 0.000 0.939 18 K CB -0.610 31.915 32.500 0.041 0.000 0.717 18 K HN 0.446 nan 8.250 nan 0.000 0.438 19 H N 2.116 121.185 119.070 -0.002 0.000 2.296 19 H HA -0.239 4.317 4.556 0.000 0.000 0.291 19 H C 1.563 176.890 175.328 -0.002 0.000 1.074 19 H CA 2.549 58.596 56.048 -0.002 0.000 1.176 19 H CB -0.246 29.514 29.762 -0.004 0.000 1.357 19 H HN 0.267 nan 8.280 nan 0.000 0.520 20 N N 0.479 119.053 118.700 -0.211 0.000 2.021 20 N HA -0.220 4.520 4.740 0.000 0.000 0.198 20 N C 2.279 177.694 175.510 -0.157 0.000 1.041 20 N CA 1.452 54.349 53.050 -0.255 0.000 0.862 20 N CB -0.378 38.054 38.487 -0.090 0.000 1.048 20 N HN 0.468 nan 8.380 nan 0.000 0.427 21 A N 1.011 123.785 122.820 -0.076 0.000 1.915 21 A HA -0.302 4.018 4.320 0.000 0.000 0.220 21 A C 2.378 179.928 177.584 -0.057 0.000 1.198 21 A CA 2.576 54.583 52.037 -0.050 0.000 0.647 21 A CB -1.259 17.726 19.000 -0.025 0.000 0.825 21 A HN 0.502 nan 8.150 nan 0.000 0.456 22 S N 0.143 115.807 115.700 -0.060 0.000 2.343 22 S HA -0.243 4.227 4.470 0.000 0.000 0.219 22 S C 2.101 176.664 174.600 -0.062 0.000 1.033 22 S CA 1.367 59.539 58.200 -0.048 0.000 1.014 22 S CB -0.565 62.621 63.200 -0.023 0.000 0.915 22 S HN 0.609 nan 8.310 nan 0.000 0.435 23 R N 1.615 122.049 120.500 -0.111 0.000 2.083 23 R HA -0.008 4.332 4.340 0.000 0.000 0.237 23 R C 2.573 178.832 176.300 -0.069 0.000 1.137 23 R CA 1.677 57.717 56.100 -0.100 0.000 0.951 23 R CB -1.199 28.984 30.300 -0.195 0.000 0.851 23 R HN 0.520 nan 8.270 nan 0.000 0.434 24 R N 0.792 121.239 120.500 -0.087 0.000 2.113 24 R HA -0.154 4.186 4.340 0.000 0.000 0.244 24 R C 2.595 178.873 176.300 -0.037 0.000 1.142 24 R CA 2.109 58.176 56.100 -0.054 0.000 0.953 24 R CB -0.376 29.892 30.300 -0.053 0.000 0.860 24 R HN 0.246 nan 8.270 nan 0.000 0.438 25 S N 0.045 115.720 115.700 -0.042 0.000 2.363 25 S HA -0.233 4.237 4.470 0.000 0.000 0.218 25 S C 1.932 176.502 174.600 -0.049 0.000 1.035 25 S CA 1.969 60.142 58.200 -0.044 0.000 1.043 25 S CB -0.290 62.882 63.200 -0.047 0.000 0.986 25 S HN 0.446 nan 8.310 nan 0.000 0.423 26 M N 1.588 121.159 119.600 -0.048 0.000 2.106 26 M HA -0.139 4.341 4.480 0.000 0.000 0.259 26 M C 2.114 178.435 176.300 0.035 0.000 1.068 26 M CA 2.672 57.934 55.300 -0.063 0.000 1.100 26 M CB -1.204 31.388 32.600 -0.013 0.000 1.351 26 M HN 0.475 nan 8.290 nan 0.000 0.404 27 M N 1.913 121.551 119.600 0.064 0.000 2.270 27 M HA -0.332 4.148 4.480 0.000 0.000 0.254 27 M C 2.040 178.357 176.300 0.028 0.000 1.072 27 M CA 2.955 58.292 55.300 0.062 0.000 1.077 27 M CB -0.483 32.122 32.600 0.008 0.000 1.288 27 M HN 0.513 nan 8.290 nan 0.000 0.424 28 R N -0.630 119.858 120.500 -0.020 0.000 2.193 28 R HA 0.061 4.401 4.340 0.000 0.000 0.213 28 R C 2.232 178.505 176.300 -0.044 0.000 1.055 28 R CA 1.479 57.548 56.100 -0.051 0.000 0.995 28 R CB -1.362 28.907 30.300 -0.051 0.000 0.893 28 R HN 0.730 nan 8.270 nan 0.000 0.459 29 T N -1.040 113.472 114.554 -0.070 0.000 2.896 29 T HA -0.026 4.324 4.350 0.000 0.000 0.263 29 T C 1.702 176.334 174.700 -0.113 0.000 1.050 29 T CA 0.584 62.613 62.100 -0.119 0.000 1.140 29 T CB -0.368 68.378 68.868 -0.204 0.000 0.877 29 T HN 0.226 nan 8.240 nan 0.000 0.457 30 F N 1.253 121.185 119.950 -0.030 0.000 2.250 30 F HA 0.150 4.677 4.527 0.000 0.000 0.301 30 F C 2.239 178.019 175.800 -0.033 0.000 1.077 30 F CA 0.783 58.764 58.000 -0.032 0.000 1.348 30 F CB -0.318 38.651 39.000 -0.051 0.000 1.040 30 F HN 0.171 nan 8.300 nan 0.000 0.509 31 I N -0.396 120.235 120.570 0.102 0.000 2.353 31 I HA -0.242 3.928 4.170 0.000 0.000 0.248 31 I C 2.202 178.377 176.117 0.097 0.000 1.119 31 I CA 0.834 62.150 61.300 0.026 0.000 1.417 31 I CB -0.419 37.513 38.000 -0.114 0.000 1.078 31 I HN 0.013 nan 8.210 nan 0.000 0.421 32 K N 1.147 121.612 120.400 0.108 0.000 2.032 32 K HA -0.170 4.150 4.320 0.000 0.000 0.209 32 K C 1.946 178.717 176.600 0.285 0.000 1.048 32 K CA 1.233 57.687 56.287 0.279 0.000 0.927 32 K CB -0.625 31.985 32.500 0.183 0.000 0.712 32 K HN 0.144 nan 8.250 nan 0.000 0.441 33 K N 0.927 121.408 120.400 0.135 0.000 2.107 33 K HA -0.128 4.192 4.320 0.000 0.000 0.211 33 K C 2.267 178.906 176.600 0.064 0.000 1.049 33 K CA 1.025 57.362 56.287 0.082 0.000 0.927 33 K CB -1.030 31.541 32.500 0.118 0.000 0.714 33 K HN 0.030 nan 8.250 nan 0.000 0.452 34 V N 0.678 120.661 119.914 0.115 0.000 2.244 34 V HA -0.257 3.863 4.120 0.000 0.000 0.244 34 V C 2.253 178.402 176.094 0.091 0.000 1.042 34 V CA 1.919 64.286 62.300 0.111 0.000 1.006 34 V CB -0.966 30.947 31.823 0.150 0.000 0.641 34 V HN 0.306 nan 8.190 nan 0.000 0.446 35 Y N 2.316 122.642 120.300 0.043 0.000 2.173 35 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 35 Y C 2.243 178.159 175.900 0.027 0.000 1.192 35 Y CA 1.839 59.959 58.100 0.034 0.000 1.176 35 Y CB -0.837 37.637 38.460 0.024 0.000 0.969 35 Y HN 0.113 nan 8.280 nan 0.000 0.519 36 A N 0.932 123.298 122.820 -0.756 0.000 1.969 36 A HA 0.041 4.361 4.320 0.000 0.000 0.218 36 A C 2.450 179.835 177.584 -0.332 0.000 1.169 36 A CA 1.619 53.196 52.037 -0.767 0.000 0.635 36 A CB -1.343 17.384 19.000 -0.456 0.000 0.810 36 A HN 0.745 nan 8.150 nan 0.000 0.445 37 A N 0.390 123.106 122.820 -0.173 0.000 1.897 37 A HA 0.032 4.352 4.320 0.000 0.000 0.215 37 A C 1.988 179.532 177.584 -0.067 0.000 1.181 37 A CA 1.347 53.334 52.037 -0.083 0.000 0.620 37 A CB -0.455 18.531 19.000 -0.023 0.000 0.821 37 A HN 0.418 nan 8.150 nan 0.000 0.443 38 I N 0.212 120.752 120.570 -0.050 0.000 2.099 38 I HA -0.259 3.912 4.170 0.000 0.000 0.239 38 I C 2.337 178.435 176.117 -0.031 0.000 1.066 38 I CA 2.022 63.313 61.300 -0.015 0.000 1.324 38 I CB -1.762 36.257 38.000 0.032 0.000 1.037 38 I HN 0.536 nan 8.210 nan 0.000 0.401 39 E N 0.836 120.998 120.200 -0.064 0.000 2.333 39 E HA -0.135 4.215 4.350 0.000 0.000 0.198 39 E C 2.103 178.666 176.600 -0.061 0.000 1.007 39 E CA 0.960 57.330 56.400 -0.051 0.000 0.845 39 E CB 0.190 29.847 29.700 -0.071 0.000 0.766 39 E HN 0.519 nan 8.360 nan 0.000 0.507 40 A N -0.149 122.622 122.820 -0.081 0.000 1.844 40 A HA 0.284 4.604 4.320 0.000 0.000 0.212 40 A C 1.999 179.561 177.584 -0.036 0.000 1.221 40 A CA 1.401 53.401 52.037 -0.061 0.000 0.607 40 A CB -0.157 18.800 19.000 -0.073 0.000 0.878 40 A HN 0.440 nan 8.150 nan 0.000 0.451 41 G N -1.479 107.302 108.800 -0.031 0.000 2.901 41 G HA2 -0.093 3.867 3.960 0.000 0.000 0.194 41 G HA3 -0.093 3.867 3.960 0.000 0.000 0.194 41 G C -0.538 174.353 174.900 -0.015 0.000 1.020 41 G CA 0.176 45.265 45.100 -0.018 0.000 0.787 41 G HN 0.372 nan 8.290 nan 0.000 0.477 42 D N 2.183 122.572 120.400 -0.018 0.000 2.416 42 D HA 0.369 5.009 4.640 0.000 0.000 0.240 42 D C 1.854 178.149 176.300 -0.007 0.000 1.250 42 D CA 0.296 54.289 54.000 -0.012 0.000 0.967 42 D CB 0.904 41.697 40.800 -0.011 0.000 1.059 42 D HN 0.620 nan 8.370 nan 0.000 0.512 43 K N 1.668 122.063 120.400 -0.007 0.000 2.103 43 K HA -0.221 4.099 4.320 0.000 0.000 0.207 43 K C 1.801 178.401 176.600 -0.000 0.000 1.048 43 K CA 1.094 57.377 56.287 -0.006 0.000 0.930 43 K CB -0.150 32.343 32.500 -0.012 0.000 0.716 43 K HN 0.278 nan 8.250 nan 0.000 0.444 44 A N 1.892 124.712 122.820 -0.000 0.000 1.908 44 A HA -0.063 4.257 4.320 0.000 0.000 0.218 44 A C 2.412 180.003 177.584 0.012 0.000 1.181 44 A CA 1.961 54.000 52.037 0.004 0.000 0.627 44 A CB -0.689 18.312 19.000 0.002 0.000 0.818 44 A HN 0.521 nan 8.150 nan 0.000 0.445 45 A N -1.338 121.487 122.820 0.009 0.000 2.218 45 A HA 0.553 4.874 4.320 0.000 0.000 0.209 45 A C 2.091 179.690 177.584 0.025 0.000 1.168 45 A CA 1.189 53.235 52.037 0.015 0.000 0.804 45 A CB -0.463 18.540 19.000 0.004 0.000 0.834 45 A HN 0.796 nan 8.150 nan 0.000 0.482 46 A N -1.008 121.828 122.820 0.026 0.000 1.862 46 A HA -0.021 4.300 4.320 0.000 0.000 0.211 46 A C 2.054 179.688 177.584 0.084 0.000 1.220 46 A CA 1.049 53.112 52.037 0.044 0.000 0.616 46 A CB -0.440 18.575 19.000 0.025 0.000 0.878 46 A HN 0.335 nan 8.150 nan 0.000 0.453 47 Q N -0.011 119.826 119.800 0.060 0.000 2.135 47 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 47 Q C 1.987 178.059 176.000 0.120 0.000 0.981 47 Q CA 1.337 57.192 55.803 0.087 0.000 0.856 47 Q CB -0.347 28.408 28.738 0.027 0.000 0.902 47 Q HN 0.478 nan 8.270 nan 0.000 0.425 48 K N 0.390 120.835 120.400 0.074 0.000 2.059 48 K HA -0.177 4.143 4.320 0.000 0.000 0.212 48 K C 1.817 178.461 176.600 0.073 0.000 1.050 48 K CA 1.638 57.961 56.287 0.061 0.000 0.927 48 K CB -0.205 32.320 32.500 0.042 0.000 0.714 48 K HN 0.198 nan 8.250 nan 0.000 0.447 49 A N -0.143 122.733 122.820 0.093 0.000 1.898 49 A HA -0.088 4.232 4.320 0.000 0.000 0.214 49 A C 2.093 179.737 177.584 0.099 0.000 1.183 49 A CA 0.905 52.998 52.037 0.094 0.000 0.622 49 A CB -0.714 18.347 19.000 0.101 0.000 0.824 49 A HN 0.380 nan 8.150 nan 0.000 0.444 50 F N 1.607 121.566 119.950 0.014 0.000 2.192 50 F HA -0.201 4.326 4.527 0.000 0.000 0.301 50 F C 1.754 177.550 175.800 -0.007 0.000 1.079 50 F CA 1.984 59.990 58.000 0.011 0.000 1.303 50 F CB -0.056 38.952 39.000 0.014 0.000 1.024 50 F HN 0.217 nan 8.300 nan 0.000 0.494 51 N N 0.096 118.872 118.700 0.126 0.000 2.463 51 N HA -0.101 4.639 4.740 0.000 0.000 0.181 51 N C 1.607 177.063 175.510 -0.089 0.000 1.078 51 N CA 0.700 53.773 53.050 0.038 0.000 0.902 51 N CB -0.138 38.419 38.487 0.117 0.000 0.970 51 N HN 0.572 nan 8.380 nan 0.000 0.451 52 E N 0.613 120.742 120.200 -0.118 0.000 2.364 52 E HA -0.001 4.349 4.350 0.000 0.000 0.196 52 E C 1.772 178.188 176.600 -0.307 0.000 0.990 52 E CA 0.149 56.428 56.400 -0.202 0.000 0.886 52 E CB 0.252 29.839 29.700 -0.188 0.000 0.866 52 E HN 0.305 nan 8.360 nan 0.000 0.493 53 M N -0.792 118.645 119.600 -0.272 0.000 2.514 53 M HA 0.090 4.570 4.480 0.000 0.000 0.258 53 M C 2.038 178.150 176.300 -0.313 0.000 1.119 53 M CA 0.844 55.983 55.300 -0.268 0.000 1.111 53 M CB 0.162 32.658 32.600 -0.173 0.000 1.390 53 M HN -0.130 nan 8.290 nan 0.000 0.475 54 Q N 1.809 121.362 119.800 -0.412 0.000 2.050 54 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 54 Q C -0.683 175.190 176.000 -0.213 0.000 0.980 54 Q CA 2.055 57.618 55.803 -0.400 0.000 0.840 54 Q CB -0.912 27.573 28.738 -0.421 0.000 0.898 54 Q HN 0.428 nan 8.270 nan 0.000 0.424 55 P HA -0.138 nan 4.420 nan 0.000 0.214 55 P C 1.464 178.691 177.300 -0.122 0.000 1.162 55 P CA 0.845 63.869 63.100 -0.127 0.000 0.871 55 P CB -0.223 31.401 31.700 -0.127 0.000 0.783 56 I N -0.129 120.344 120.570 -0.162 0.000 2.185 56 I HA -0.229 3.941 4.170 0.000 0.000 0.246 56 I C 2.341 178.410 176.117 -0.080 0.000 1.088 56 I CA 1.448 62.669 61.300 -0.132 0.000 1.347 56 I CB -0.799 37.090 38.000 -0.186 0.000 1.041 56 I HN -0.245 nan 8.210 nan 0.000 0.415 57 V N 0.324 120.186 119.914 -0.088 0.000 2.239 57 V HA -0.272 3.848 4.120 0.000 0.000 0.236 57 V C 2.208 178.287 176.094 -0.026 0.000 1.040 57 V CA 2.158 64.431 62.300 -0.045 0.000 0.996 57 V CB -0.792 31.003 31.823 -0.045 0.000 0.640 57 V HN 0.349 nan 8.190 nan 0.000 0.456 58 D N -0.416 119.965 120.400 -0.033 0.000 2.218 58 D HA -0.259 4.381 4.640 0.000 0.000 0.194 58 D C 2.179 178.468 176.300 -0.018 0.000 1.007 58 D CA 1.927 55.917 54.000 -0.016 0.000 0.879 58 D CB -0.278 40.508 40.800 -0.023 0.000 0.918 58 D HN 0.402 nan 8.370 nan 0.000 0.449 59 R N 0.442 120.923 120.500 -0.032 0.000 2.096 59 R HA -0.171 4.169 4.340 0.000 0.000 0.229 59 R C 2.107 178.392 176.300 -0.025 0.000 1.134 59 R CA 1.414 57.496 56.100 -0.029 0.000 0.917 59 R CB -0.150 30.126 30.300 -0.039 0.000 0.832 59 R HN 0.036 nan 8.270 nan 0.000 0.430 60 Q N 0.223 120.007 119.800 -0.027 0.000 2.173 60 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 60 Q C 2.060 178.033 176.000 -0.045 0.000 0.989 60 Q CA 1.860 57.643 55.803 -0.033 0.000 0.872 60 Q CB -0.526 28.194 28.738 -0.031 0.000 0.909 60 Q HN 0.547 nan 8.270 nan 0.000 0.420 61 A N 1.002 123.807 122.820 -0.026 0.000 1.883 61 A HA -0.165 4.156 4.320 0.000 0.000 0.217 61 A C 2.366 179.922 177.584 -0.046 0.000 1.186 61 A CA 2.268 54.293 52.037 -0.021 0.000 0.624 61 A CB -0.835 18.179 19.000 0.023 0.000 0.822 61 A HN 0.399 nan 8.150 nan 0.000 0.444 62 A N -0.391 122.414 122.820 -0.025 0.000 1.865 62 A HA -0.192 4.128 4.320 0.000 0.000 0.217 62 A C 2.005 179.556 177.584 -0.054 0.000 1.191 62 A CA 1.921 53.946 52.037 -0.021 0.000 0.623 62 A CB -0.422 18.573 19.000 -0.009 0.000 0.826 62 A HN 0.348 nan 8.150 nan 0.000 0.444 63 K N -1.057 119.310 120.400 -0.056 0.000 2.442 63 K HA 0.006 4.326 4.320 0.000 0.000 0.198 63 K C 1.024 177.545 176.600 -0.132 0.000 1.042 63 K CA 0.792 57.046 56.287 -0.055 0.000 0.958 63 K CB -0.761 31.733 32.500 -0.011 0.000 0.766 63 K HN 1.004 nan 8.250 nan 0.000 0.474 64 G N 1.969 110.619 108.800 -0.250 0.000 2.341 64 G HA2 -0.201 3.759 3.960 0.000 0.000 0.278 64 G HA3 -0.201 3.759 3.960 0.000 0.000 0.278 64 G C 0.291 174.964 174.900 -0.378 0.000 1.111 64 G CA 0.472 45.218 45.100 -0.589 0.000 0.982 64 G HN 0.374 nan 8.290 nan 0.000 0.502 65 L N -2.937 118.169 121.223 -0.194 0.000 3.128 65 L HA 0.727 5.067 4.340 0.000 0.000 0.277 65 L C 1.212 178.067 176.870 -0.026 0.000 1.171 65 L CA 0.241 55.029 54.840 -0.086 0.000 1.008 65 L CB 0.338 42.355 42.059 -0.070 0.000 1.442 65 L HN 0.151 nan 8.230 nan 0.000 0.584 66 I N 0.249 120.809 120.570 -0.017 0.000 3.856 66 I HA 0.363 4.533 4.170 0.000 0.000 0.330 66 I C 0.220 176.390 176.117 0.088 0.000 1.546 66 I CA -0.583 60.744 61.300 0.045 0.000 1.132 66 I CB -0.551 37.482 38.000 0.055 0.000 1.157 66 I HN 0.181 nan 8.210 nan 0.000 0.440 67 H N 2.722 121.801 119.070 0.016 0.000 3.060 67 H HA -0.213 4.343 4.556 0.000 0.000 0.261 67 H C 1.207 176.540 175.328 0.008 0.000 0.811 67 H CA 1.465 57.520 56.048 0.011 0.000 1.437 67 H CB 0.256 30.023 29.762 0.009 0.000 1.240 67 H HN 0.402 nan 8.280 nan 0.000 0.527 68 K N 1.002 121.552 120.400 0.250 0.000 3.004 68 K HA -0.296 4.024 4.320 0.000 0.000 0.165 68 K C 1.123 177.763 176.600 0.067 0.000 0.948 68 K CA 1.766 58.130 56.287 0.128 0.000 0.428 68 K CB -1.047 31.489 32.500 0.059 0.000 0.735 68 K HN 0.757 nan 8.250 nan 0.000 0.723 69 N N 1.866 120.587 118.700 0.035 0.000 2.251 69 N HA 0.027 4.767 4.740 0.000 0.000 0.217 69 N C 0.957 176.459 175.510 -0.013 0.000 1.124 69 N CA 0.583 53.640 53.050 0.013 0.000 0.843 69 N CB 0.762 39.250 38.487 0.001 0.000 1.024 69 N HN 0.374 nan 8.380 nan 0.000 0.501 70 K N 1.162 121.558 120.400 -0.007 0.000 2.062 70 K HA 0.060 4.380 4.320 0.000 0.000 0.205 70 K C 1.960 178.518 176.600 -0.069 0.000 1.051 70 K CA 1.042 57.288 56.287 -0.069 0.000 0.941 70 K CB -0.103 32.387 32.500 -0.016 0.000 0.719 70 K HN 0.084 nan 8.250 nan 0.000 0.440 71 A N 1.539 124.389 122.820 0.050 0.000 1.884 71 A HA -0.240 4.080 4.320 0.000 0.000 0.219 71 A C 2.372 180.004 177.584 0.080 0.000 1.197 71 A CA 2.386 54.488 52.037 0.108 0.000 0.637 71 A CB -1.359 17.683 19.000 0.071 0.000 0.827 71 A HN 0.539 nan 8.150 nan 0.000 0.450 72 A N -0.234 122.610 122.820 0.040 0.000 1.859 72 A HA -0.306 4.014 4.320 0.000 0.000 0.218 72 A C 2.154 179.760 177.584 0.036 0.000 1.242 72 A CA 2.293 54.355 52.037 0.040 0.000 0.661 72 A CB -0.911 18.102 19.000 0.021 0.000 0.842 72 A HN 0.597 nan 8.150 nan 0.000 0.455 73 R N -1.347 119.136 120.500 -0.029 0.000 2.189 73 R HA -0.297 4.043 4.340 0.000 0.000 0.252 73 R C 2.057 178.361 176.300 0.007 0.000 1.134 73 R CA 2.289 58.356 56.100 -0.056 0.000 0.954 73 R CB -1.074 29.129 30.300 -0.161 0.000 0.890 73 R HN 0.844 nan 8.270 nan 0.000 0.443 74 H N 0.418 119.523 119.070 0.057 0.000 2.280 74 H HA -0.187 4.369 4.556 0.000 0.000 0.294 74 H C 2.424 177.829 175.328 0.129 0.000 1.064 74 H CA 2.167 58.259 56.048 0.072 0.000 1.208 74 H CB -0.141 29.647 29.762 0.043 0.000 1.365 74 H HN 0.306 nan 8.280 nan 0.000 0.511 75 K N 1.042 121.613 120.400 0.286 0.000 2.173 75 K HA -0.164 4.156 4.320 0.000 0.000 0.207 75 K C 2.288 179.106 176.600 0.364 0.000 1.046 75 K CA 1.331 57.848 56.287 0.384 0.000 0.929 75 K CB -0.253 32.396 32.500 0.249 0.000 0.720 75 K HN 0.278 nan 8.250 nan 0.000 0.453 76 A N 3.258 126.200 122.820 0.203 0.000 1.827 76 A HA -0.267 4.053 4.320 0.000 0.000 0.215 76 A C 2.035 179.681 177.584 0.102 0.000 1.212 76 A CA 1.921 54.031 52.037 0.122 0.000 0.624 76 A CB -1.219 17.825 19.000 0.073 0.000 0.853 76 A HN 0.725 nan 8.150 nan 0.000 0.450 77 N N -0.049 118.709 118.700 0.097 0.000 2.381 77 N HA -0.068 4.672 4.740 0.000 0.000 0.182 77 N C 1.813 177.384 175.510 0.102 0.000 1.025 77 N CA 1.039 54.137 53.050 0.080 0.000 0.888 77 N CB -0.343 38.183 38.487 0.067 0.000 0.965 77 N HN 0.468 nan 8.380 nan 0.000 0.438 78 L N 1.189 122.511 121.223 0.165 0.000 1.989 78 L HA -0.169 4.171 4.340 0.000 0.000 0.211 78 L C 2.432 179.355 176.870 0.088 0.000 1.071 78 L CA 1.637 56.590 54.840 0.189 0.000 0.749 78 L CB -0.827 41.435 42.059 0.337 0.000 0.890 78 L HN 0.245 nan 8.230 nan 0.000 0.431 79 T N -0.195 114.370 114.554 0.018 0.000 2.699 79 T HA -0.263 4.087 4.350 0.000 0.000 0.268 79 T C 1.884 176.533 174.700 -0.085 0.000 1.036 79 T CA 1.365 63.358 62.100 -0.178 0.000 1.147 79 T CB -0.354 68.383 68.868 -0.219 0.000 0.862 79 T HN 0.506 nan 8.240 nan 0.000 0.446 80 A N 1.399 124.206 122.820 -0.021 0.000 1.948 80 A HA -0.217 4.103 4.320 0.000 0.000 0.220 80 A C 2.314 179.893 177.584 -0.008 0.000 1.177 80 A CA 1.647 53.677 52.037 -0.011 0.000 0.636 80 A CB -0.488 18.519 19.000 0.011 0.000 0.815 80 A HN 0.607 nan 8.150 nan 0.000 0.449 81 Q N -0.864 118.940 119.800 0.006 0.000 2.165 81 Q HA -0.032 4.308 4.340 0.000 0.000 0.197 81 Q C 2.117 178.115 176.000 -0.003 0.000 0.952 81 Q CA 1.167 56.978 55.803 0.013 0.000 0.848 81 Q CB -0.486 28.275 28.738 0.039 0.000 0.931 81 Q HN 0.869 nan 8.270 nan 0.000 0.470 82 I N 1.051 121.611 120.570 -0.016 0.000 2.399 82 I HA -0.265 3.905 4.170 0.000 0.000 0.254 82 I C 0.896 176.987 176.117 -0.043 0.000 1.146 82 I CA 1.925 63.206 61.300 -0.032 0.000 1.412 82 I CB -0.451 37.509 38.000 -0.067 0.000 1.076 82 I HN 0.173 nan 8.210 nan 0.000 0.432 83 N N -0.963 117.706 118.700 -0.051 0.000 2.241 83 N HA 0.069 4.809 4.740 0.000 0.000 0.238 83 N C 1.122 176.614 175.510 -0.030 0.000 1.244 83 N CA -0.266 52.757 53.050 -0.045 0.000 0.880 83 N CB -0.246 38.203 38.487 -0.063 0.000 1.179 83 N HN 0.168 nan 8.380 nan 0.000 0.513 84 K N 0.388 120.775 120.400 -0.021 0.000 2.097 84 K HA 0.099 4.419 4.320 0.000 0.000 0.205 84 K C 0.136 176.730 176.600 -0.010 0.000 1.050 84 K CA 0.868 57.147 56.287 -0.012 0.000 0.938 84 K CB 0.084 32.581 32.500 -0.004 0.000 0.718 84 K HN 0.320 nan 8.250 nan 0.000 0.442 85 L N -1.034 120.184 121.223 -0.010 0.000 3.439 85 L HA 0.357 4.697 4.340 0.000 0.000 0.313 85 L C -0.693 176.171 176.870 -0.010 0.000 1.292 85 L CA -0.098 54.738 54.840 -0.008 0.000 1.020 85 L CB 1.013 43.070 42.059 -0.004 0.000 1.424 85 L HN 0.038 nan 8.230 nan 0.000 0.612 86 A N 0.000 122.811 122.820 -0.016 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 -0.017 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486