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 2z4k_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 -0.000 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 2.008 122.578 120.570 -0.000 0.000 2.948 3 I HA -0.019 4.151 4.170 0.000 0.000 0.284 3 I C -0.004 176.113 176.117 -0.001 0.000 1.181 3 I CA 0.968 62.267 61.300 -0.000 0.000 1.372 3 I CB -0.446 37.554 38.000 -0.000 0.000 1.443 3 I HN 0.279 nan 8.210 nan 0.000 0.554 4 K N 3.813 124.213 120.400 -0.001 0.000 2.633 4 K HA 0.033 4.353 4.320 0.000 0.000 0.268 4 K C 0.496 177.096 176.600 -0.001 0.000 1.005 4 K CA -0.093 56.193 56.287 -0.001 0.000 0.976 4 K CB 1.459 33.958 32.500 -0.001 0.000 1.372 4 K HN 0.476 nan 8.250 nan 0.000 0.420 5 S N 1.187 116.886 115.700 -0.002 0.000 2.419 5 S HA -0.161 4.309 4.470 0.000 0.000 0.235 5 S C 1.613 176.212 174.600 -0.003 0.000 1.019 5 S CA 1.497 59.696 58.200 -0.002 0.000 0.982 5 S CB -0.096 63.103 63.200 -0.002 0.000 0.789 5 S HN 0.589 nan 8.310 nan 0.000 0.490 6 A N 2.134 124.952 122.820 -0.002 0.000 2.225 6 A HA -0.020 4.300 4.320 0.000 0.000 0.215 6 A C 2.049 179.631 177.584 -0.003 0.000 1.164 6 A CA 1.396 53.431 52.037 -0.003 0.000 0.710 6 A CB -0.839 18.160 19.000 -0.003 0.000 0.780 6 A HN 0.739 nan 8.150 nan 0.000 0.473 7 K N 0.855 121.253 120.400 -0.002 0.000 2.107 7 K HA -0.298 4.022 4.320 0.000 0.000 0.211 7 K C 1.984 178.583 176.600 -0.002 0.000 1.049 7 K CA 2.108 58.394 56.287 -0.002 0.000 0.927 7 K CB -0.304 32.196 32.500 -0.001 0.000 0.714 7 K HN 0.485 nan 8.250 nan 0.000 0.452 8 K N 0.662 121.061 120.400 -0.003 0.000 2.127 8 K HA -0.247 4.073 4.320 0.000 0.000 0.208 8 K C 2.223 178.821 176.600 -0.004 0.000 1.047 8 K CA 1.765 58.050 56.287 -0.004 0.000 0.927 8 K CB -0.155 32.343 32.500 -0.005 0.000 0.716 8 K HN 0.045 nan 8.250 nan 0.000 0.450 9 R N 0.527 121.024 120.500 -0.004 0.000 2.133 9 R HA -0.182 4.158 4.340 0.000 0.000 0.247 9 R C 1.980 178.278 176.300 -0.003 0.000 1.151 9 R CA 1.759 57.856 56.100 -0.005 0.000 0.971 9 R CB -0.743 29.554 30.300 -0.004 0.000 0.866 9 R HN 0.423 nan 8.270 nan 0.000 0.447 10 A N 0.364 123.183 122.820 -0.002 0.000 1.849 10 A HA -0.200 4.120 4.320 0.000 0.000 0.217 10 A C 2.225 179.810 177.584 0.000 0.000 1.202 10 A CA 2.006 54.043 52.037 -0.000 0.000 0.629 10 A CB -0.770 18.230 19.000 0.001 0.000 0.834 10 A HN 0.348 nan 8.150 nan 0.000 0.447 11 I N -0.773 119.797 120.570 -0.000 0.000 2.226 11 I HA -0.316 3.854 4.170 0.000 0.000 0.245 11 I C 2.833 178.949 176.117 -0.001 0.000 1.100 11 I CA 1.846 63.147 61.300 0.000 0.000 1.374 11 I CB -0.509 37.491 38.000 -0.000 0.000 1.057 11 I HN 0.545 nan 8.210 nan 0.000 0.413 12 Q N 0.571 120.369 119.800 -0.004 0.000 2.014 12 Q HA -0.280 4.060 4.340 0.000 0.000 0.207 12 Q C 2.414 178.409 176.000 -0.007 0.000 0.993 12 Q CA 2.648 58.446 55.803 -0.009 0.000 0.850 12 Q CB -0.134 28.597 28.738 -0.011 0.000 0.916 12 Q HN 0.440 nan 8.270 nan 0.000 0.417 13 S N -0.015 115.682 115.700 -0.005 0.000 2.356 13 S HA -0.221 4.249 4.470 0.000 0.000 0.223 13 S C 1.898 176.501 174.600 0.005 0.000 1.032 13 S CA 1.526 59.725 58.200 -0.002 0.000 1.005 13 S CB -0.467 62.733 63.200 -0.000 0.000 0.867 13 S HN 0.477 nan 8.310 nan 0.000 0.449 14 E N 1.328 121.532 120.200 0.006 0.000 2.023 14 E HA -0.196 4.154 4.350 0.000 0.000 0.196 14 E C 2.103 178.712 176.600 0.016 0.000 1.003 14 E CA 1.301 57.707 56.400 0.010 0.000 0.809 14 E CB -0.460 29.245 29.700 0.008 0.000 0.755 14 E HN 0.300 nan 8.360 nan 0.000 0.449 15 K N 0.319 120.727 120.400 0.013 0.000 2.160 15 K HA -0.120 4.200 4.320 0.000 0.000 0.206 15 K C 1.994 178.613 176.600 0.031 0.000 1.047 15 K CA 1.136 57.434 56.287 0.019 0.000 0.930 15 K CB -0.522 31.984 32.500 0.009 0.000 0.720 15 K HN 0.220 nan 8.250 nan 0.000 0.450 16 A N 1.584 124.416 122.820 0.020 0.000 1.902 16 A HA -0.189 4.131 4.320 0.000 0.000 0.217 16 A C 2.209 179.833 177.584 0.066 0.000 1.181 16 A CA 1.546 53.599 52.037 0.027 0.000 0.623 16 A CB -0.524 18.476 19.000 -0.000 0.000 0.818 16 A HN 0.275 nan 8.150 nan 0.000 0.443 17 R N 0.361 120.888 120.500 0.045 0.000 2.112 17 R HA -0.231 4.109 4.340 0.000 0.000 0.242 17 R C 1.965 178.297 176.300 0.053 0.000 1.137 17 R CA 2.359 58.485 56.100 0.044 0.000 0.944 17 R CB -0.576 29.741 30.300 0.027 0.000 0.857 17 R HN 0.547 nan 8.270 nan 0.000 0.435 18 K N -0.680 119.751 120.400 0.053 0.000 2.059 18 K HA -0.231 4.089 4.320 0.000 0.000 0.212 18 K C 2.333 178.969 176.600 0.059 0.000 1.050 18 K CA 1.901 58.216 56.287 0.047 0.000 0.927 18 K CB -0.454 32.073 32.500 0.045 0.000 0.714 18 K HN 0.419 nan 8.250 nan 0.000 0.447 19 H N 0.845 119.915 119.070 -0.000 0.000 2.326 19 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 19 H C 1.596 176.923 175.328 -0.002 0.000 1.081 19 H CA 1.828 57.875 56.048 -0.002 0.000 1.334 19 H CB 0.135 29.893 29.762 -0.006 0.000 1.385 19 H HN 0.172 nan 8.280 nan 0.000 0.504 20 N N 0.711 119.504 118.700 0.155 0.000 2.025 20 N HA -0.152 4.588 4.740 0.000 0.000 0.194 20 N C 2.193 177.704 175.510 0.003 0.000 1.044 20 N CA 1.946 55.049 53.050 0.089 0.000 0.851 20 N CB -0.601 37.933 38.487 0.079 0.000 1.036 20 N HN 0.419 nan 8.380 nan 0.000 0.422 21 A N 0.763 123.586 122.820 0.006 0.000 1.852 21 A HA -0.274 4.046 4.320 0.000 0.000 0.217 21 A C 2.365 179.932 177.584 -0.028 0.000 1.215 21 A CA 3.027 55.062 52.037 -0.004 0.000 0.641 21 A CB -1.563 17.440 19.000 0.004 0.000 0.838 21 A HN 0.480 nan 8.150 nan 0.000 0.450 22 S N -0.024 115.644 115.700 -0.054 0.000 2.380 22 S HA -0.337 4.133 4.470 0.000 0.000 0.229 22 S C 2.034 176.581 174.600 -0.089 0.000 1.050 22 S CA 1.766 59.923 58.200 -0.072 0.000 1.100 22 S CB -0.698 62.438 63.200 -0.107 0.000 0.984 22 S HN 0.546 nan 8.310 nan 0.000 0.434 23 R N 1.358 121.759 120.500 -0.165 0.000 2.094 23 R HA 0.026 4.366 4.340 0.000 0.000 0.239 23 R C 2.640 178.904 176.300 -0.059 0.000 1.137 23 R CA 1.660 57.672 56.100 -0.146 0.000 0.943 23 R CB -1.093 29.090 30.300 -0.196 0.000 0.850 23 R HN 0.562 nan 8.270 nan 0.000 0.433 24 R N 0.636 121.116 120.500 -0.032 0.000 2.091 24 R HA -0.095 4.245 4.340 0.000 0.000 0.238 24 R C 2.318 178.631 176.300 0.021 0.000 1.136 24 R CA 1.902 58.004 56.100 0.004 0.000 0.959 24 R CB -0.068 30.241 30.300 0.015 0.000 0.856 24 R HN 0.202 nan 8.270 nan 0.000 0.437 25 S N 0.990 116.699 115.700 0.015 0.000 2.359 25 S HA -0.242 4.228 4.470 0.000 0.000 0.223 25 S C 1.842 176.483 174.600 0.069 0.000 1.039 25 S CA 1.624 59.845 58.200 0.035 0.000 1.042 25 S CB -0.358 62.855 63.200 0.021 0.000 0.915 25 S HN 0.362 nan 8.310 nan 0.000 0.439 26 M N 1.396 121.036 119.600 0.067 0.000 2.065 26 M HA -0.111 4.369 4.480 0.000 0.000 0.259 26 M C 2.204 178.622 176.300 0.197 0.000 1.069 26 M CA 1.766 57.153 55.300 0.146 0.000 1.110 26 M CB -0.744 31.895 32.600 0.065 0.000 1.328 26 M HN 0.421 nan 8.290 nan 0.000 0.405 27 M N 0.054 119.688 119.600 0.057 0.000 2.080 27 M HA -0.255 4.225 4.480 0.000 0.000 0.260 27 M C 2.030 178.408 176.300 0.130 0.000 1.068 27 M CA 1.708 57.032 55.300 0.040 0.000 1.109 27 M CB -0.501 32.105 32.600 0.009 0.000 1.342 27 M HN 0.271 nan 8.290 nan 0.000 0.405 28 R N 0.308 120.874 120.500 0.109 0.000 2.094 28 R HA -0.174 4.166 4.340 0.000 0.000 0.239 28 R C 2.249 178.616 176.300 0.111 0.000 1.137 28 R CA 2.407 58.564 56.100 0.095 0.000 0.943 28 R CB -1.731 28.611 30.300 0.071 0.000 0.850 28 R HN 0.669 nan 8.270 nan 0.000 0.433 29 T N -1.114 113.523 114.554 0.138 0.000 2.759 29 T HA -0.133 4.217 4.350 0.000 0.000 0.269 29 T C 1.956 176.716 174.700 0.101 0.000 1.042 29 T CA 1.188 63.351 62.100 0.106 0.000 1.140 29 T CB -0.480 68.434 68.868 0.077 0.000 0.864 29 T HN 0.042 nan 8.240 nan 0.000 0.455 30 F N 1.617 121.571 119.950 0.007 0.000 2.146 30 F HA 0.210 4.737 4.527 -0.000 0.000 0.298 30 F C 2.286 178.091 175.800 0.008 0.000 1.096 30 F CA 0.344 58.345 58.000 0.002 0.000 1.275 30 F CB -0.537 38.456 39.000 -0.013 0.000 1.008 30 F HN 0.134 nan 8.300 nan 0.000 0.480 31 I N -0.178 120.502 120.570 0.184 0.000 2.361 31 I HA -0.316 3.854 4.170 0.000 0.000 0.251 31 I C 2.095 178.277 176.117 0.109 0.000 1.133 31 I CA 1.370 62.719 61.300 0.081 0.000 1.413 31 I CB -0.562 37.412 38.000 -0.044 0.000 1.073 31 I HN 0.116 nan 8.210 nan 0.000 0.424 32 K N 1.224 121.704 120.400 0.134 0.000 2.097 32 K HA -0.132 4.188 4.320 0.000 0.000 0.205 32 K C 2.010 178.731 176.600 0.201 0.000 1.050 32 K CA 1.086 57.538 56.287 0.274 0.000 0.938 32 K CB -0.137 32.496 32.500 0.222 0.000 0.718 32 K HN 0.309 nan 8.250 nan 0.000 0.442 33 K N 0.745 121.180 120.400 0.059 0.000 2.211 33 K HA -0.115 4.205 4.320 0.000 0.000 0.204 33 K C 2.003 178.598 176.600 -0.009 0.000 1.047 33 K CA 1.234 57.506 56.287 -0.025 0.000 0.935 33 K CB -0.116 32.339 32.500 -0.074 0.000 0.728 33 K HN -0.000 nan 8.250 nan 0.000 0.452 34 V N 0.605 120.559 119.914 0.067 0.000 2.302 34 V HA -0.252 3.868 4.120 0.000 0.000 0.243 34 V C 2.224 178.358 176.094 0.066 0.000 1.036 34 V CA 1.574 63.930 62.300 0.094 0.000 1.020 34 V CB -0.957 30.971 31.823 0.174 0.000 0.657 34 V HN 0.285 nan 8.190 nan 0.000 0.453 35 Y N 2.452 122.762 120.300 0.016 0.000 2.097 35 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 35 Y C 2.438 178.338 175.900 -0.001 0.000 1.152 35 Y CA 1.700 59.803 58.100 0.003 0.000 1.136 35 Y CB -1.126 37.330 38.460 -0.007 0.000 0.975 35 Y HN 0.089 nan 8.280 nan 0.000 0.498 36 A N 1.629 123.807 122.820 -1.069 0.000 1.873 36 A HA -0.172 4.148 4.320 0.000 0.000 0.218 36 A C 2.553 179.885 177.584 -0.420 0.000 1.193 36 A CA 2.815 54.264 52.037 -0.981 0.000 0.629 36 A CB -1.727 16.923 19.000 -0.583 0.000 0.826 36 A HN 0.816 nan 8.150 nan 0.000 0.447 37 A N -0.336 122.340 122.820 -0.239 0.000 1.851 37 A HA -0.118 4.202 4.320 0.000 0.000 0.216 37 A C 2.165 179.687 177.584 -0.103 0.000 1.195 37 A CA 1.647 53.606 52.037 -0.130 0.000 0.622 37 A CB -0.669 18.290 19.000 -0.069 0.000 0.831 37 A HN 0.516 nan 8.150 nan 0.000 0.444 38 I N 0.103 120.627 120.570 -0.077 0.000 2.264 38 I HA -0.209 3.961 4.170 0.000 0.000 0.248 38 I C 2.327 178.414 176.117 -0.050 0.000 1.111 38 I CA 2.291 63.566 61.300 -0.042 0.000 1.382 38 I CB -0.629 37.368 38.000 -0.004 0.000 1.060 38 I HN 0.571 nan 8.210 nan 0.000 0.418 39 E N 1.108 121.252 120.200 -0.094 0.000 2.107 39 E HA -0.132 4.218 4.350 0.000 0.000 0.191 39 E C 1.895 178.449 176.600 -0.078 0.000 0.982 39 E CA 1.215 57.571 56.400 -0.074 0.000 0.809 39 E CB 0.067 29.698 29.700 -0.115 0.000 0.756 39 E HN 0.485 nan 8.360 nan 0.000 0.459 40 A N 0.520 123.273 122.820 -0.112 0.000 2.235 40 A HA 0.230 4.550 4.320 0.000 0.000 0.208 40 A C 1.079 178.630 177.584 -0.055 0.000 1.172 40 A CA 0.986 52.973 52.037 -0.083 0.000 0.786 40 A CB -0.553 18.388 19.000 -0.099 0.000 0.804 40 A HN 0.353 nan 8.150 nan 0.000 0.479 41 G N -0.431 108.339 108.800 -0.050 0.000 2.905 41 G HA2 0.016 3.976 3.960 0.000 0.000 0.245 41 G HA3 0.016 3.976 3.960 0.000 0.000 0.245 41 G C -0.631 174.249 174.900 -0.033 0.000 1.004 41 G CA 0.166 45.245 45.100 -0.035 0.000 1.089 41 G HN 0.563 nan 8.290 nan 0.000 0.456 42 D N 2.273 122.655 120.400 -0.031 0.000 2.914 42 D HA 0.042 4.682 4.640 0.000 0.000 0.236 42 D C 1.657 177.945 176.300 -0.020 0.000 1.405 42 D CA -0.078 53.906 54.000 -0.026 0.000 0.900 42 D CB -0.009 40.773 40.800 -0.030 0.000 1.518 42 D HN 0.446 nan 8.370 nan 0.000 0.548 43 K N 0.483 120.872 120.400 -0.019 0.000 2.218 43 K HA -0.148 4.172 4.320 0.000 0.000 0.205 43 K C 1.328 177.922 176.600 -0.009 0.000 1.046 43 K CA 1.221 57.497 56.287 -0.018 0.000 0.933 43 K CB -0.511 31.977 32.500 -0.020 0.000 0.728 43 K HN 0.210 nan 8.250 nan 0.000 0.454 44 A N 1.925 124.741 122.820 -0.006 0.000 1.832 44 A HA 0.160 4.480 4.320 0.000 0.000 0.214 44 A C 2.599 180.189 177.584 0.011 0.000 1.204 44 A CA 1.975 54.014 52.037 0.003 0.000 0.606 44 A CB -1.053 17.947 19.000 -0.000 0.000 0.849 44 A HN 0.452 nan 8.150 nan 0.000 0.445 45 A N -0.269 122.553 122.820 0.003 0.000 2.024 45 A HA 0.152 4.472 4.320 0.000 0.000 0.220 45 A C 2.391 179.988 177.584 0.023 0.000 1.164 45 A CA 2.066 54.107 52.037 0.006 0.000 0.643 45 A CB -0.929 18.064 19.000 -0.012 0.000 0.806 45 A HN 1.034 nan 8.150 nan 0.000 0.451 46 A N -0.959 121.873 122.820 0.020 0.000 1.845 46 A HA -0.207 4.113 4.320 0.000 0.000 0.215 46 A C 2.163 179.807 177.584 0.099 0.000 1.195 46 A CA 1.649 53.711 52.037 0.040 0.000 0.616 46 A CB -0.584 18.419 19.000 0.005 0.000 0.832 46 A HN 0.489 nan 8.150 nan 0.000 0.443 47 Q N -0.345 119.502 119.800 0.077 0.000 2.014 47 Q HA -0.257 4.083 4.340 0.000 0.000 0.207 47 Q C 2.166 178.270 176.000 0.174 0.000 0.993 47 Q CA 2.207 58.089 55.803 0.132 0.000 0.850 47 Q CB -0.497 28.285 28.738 0.074 0.000 0.916 47 Q HN 0.666 nan 8.270 nan 0.000 0.417 48 K N 0.841 121.304 120.400 0.103 0.000 2.034 48 K HA -0.178 4.142 4.320 0.000 0.000 0.214 48 K C 1.799 178.458 176.600 0.099 0.000 1.051 48 K CA 2.035 58.373 56.287 0.085 0.000 0.931 48 K CB -0.668 31.863 32.500 0.051 0.000 0.715 48 K HN 0.174 nan 8.250 nan 0.000 0.446 49 A N -0.701 122.181 122.820 0.103 0.000 2.066 49 A HA 0.013 4.333 4.320 0.000 0.000 0.218 49 A C 2.108 179.783 177.584 0.151 0.000 1.157 49 A CA 1.103 53.202 52.037 0.104 0.000 0.670 49 A CB -0.710 18.331 19.000 0.069 0.000 0.804 49 A HN 0.513 nan 8.150 nan 0.000 0.453 50 F N 2.536 122.513 119.950 0.045 0.000 2.053 50 F HA -0.191 4.336 4.527 0.000 0.000 0.292 50 F C 2.003 177.835 175.800 0.054 0.000 1.125 50 F CA 2.033 60.061 58.000 0.047 0.000 1.193 50 F CB -0.400 38.620 39.000 0.033 0.000 0.996 50 F HN 0.379 nan 8.300 nan 0.000 0.470 51 N N 0.774 119.454 118.700 -0.034 0.000 2.430 51 N HA -0.257 4.483 4.740 0.000 0.000 0.186 51 N C 1.418 176.859 175.510 -0.115 0.000 1.032 51 N CA 1.373 54.336 53.050 -0.146 0.000 0.893 51 N CB -1.114 37.414 38.487 0.069 0.000 0.957 51 N HN 0.739 nan 8.380 nan 0.000 0.442 52 E N 0.862 121.045 120.200 -0.028 0.000 2.204 52 E HA -0.225 4.125 4.350 0.000 0.000 0.194 52 E C 1.618 178.220 176.600 0.004 0.000 0.989 52 E CA 1.292 57.716 56.400 0.039 0.000 0.824 52 E CB -0.229 29.555 29.700 0.139 0.000 0.756 52 E HN 0.723 nan 8.360 nan 0.000 0.477 53 M N -1.180 118.375 119.600 -0.075 0.000 2.491 53 M HA 0.191 4.671 4.480 0.000 0.000 0.259 53 M C 2.170 178.342 176.300 -0.215 0.000 1.163 53 M CA 0.245 55.476 55.300 -0.115 0.000 1.109 53 M CB 0.301 32.896 32.600 -0.008 0.000 1.353 53 M HN -0.132 nan 8.290 nan 0.000 0.500 54 Q N 2.024 121.605 119.800 -0.365 0.000 2.082 54 Q HA -0.170 4.170 4.340 0.000 0.000 0.211 54 Q C -0.693 175.199 176.000 -0.181 0.000 1.002 54 Q CA 2.906 58.489 55.803 -0.367 0.000 0.868 54 Q CB -1.132 27.343 28.738 -0.439 0.000 0.931 54 Q HN 0.437 nan 8.270 nan 0.000 0.414 55 P HA -0.128 nan 4.420 nan 0.000 0.216 55 P C 1.454 178.687 177.300 -0.111 0.000 1.153 55 P CA 1.245 64.282 63.100 -0.105 0.000 0.844 55 P CB -0.238 31.406 31.700 -0.092 0.000 0.787 56 I N 0.662 121.140 120.570 -0.154 0.000 2.127 56 I HA -0.235 3.935 4.170 0.000 0.000 0.241 56 I C 2.773 178.824 176.117 -0.109 0.000 1.075 56 I CA 1.800 62.992 61.300 -0.180 0.000 1.334 56 I CB -1.350 36.462 38.000 -0.312 0.000 1.040 56 I HN -0.134 nan 8.210 nan 0.000 0.405 57 V N -0.822 119.045 119.914 -0.079 0.000 2.233 57 V HA -0.293 3.827 4.120 0.000 0.000 0.247 57 V C 2.104 178.192 176.094 -0.010 0.000 1.050 57 V CA 2.216 64.510 62.300 -0.009 0.000 1.010 57 V CB -1.031 30.817 31.823 0.042 0.000 0.637 57 V HN 0.316 nan 8.190 nan 0.000 0.444 58 D N 0.052 120.438 120.400 -0.023 0.000 2.133 58 D HA -0.207 4.433 4.640 0.000 0.000 0.195 58 D C 2.295 178.587 176.300 -0.014 0.000 0.997 58 D CA 2.146 56.138 54.000 -0.013 0.000 0.840 58 D CB -0.305 40.484 40.800 -0.019 0.000 0.947 58 D HN 0.561 nan 8.370 nan 0.000 0.452 59 R N 0.454 120.935 120.500 -0.032 0.000 2.075 59 R HA -0.152 4.188 4.340 0.000 0.000 0.230 59 R C 2.110 178.397 176.300 -0.022 0.000 1.140 59 R CA 1.307 57.388 56.100 -0.032 0.000 0.928 59 R CB -0.022 30.247 30.300 -0.052 0.000 0.834 59 R HN 0.055 nan 8.270 nan 0.000 0.429 60 Q N -0.064 119.720 119.800 -0.026 0.000 2.248 60 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 60 Q C 1.884 177.887 176.000 0.005 0.000 0.984 60 Q CA 1.738 57.534 55.803 -0.013 0.000 0.875 60 Q CB -0.286 28.443 28.738 -0.015 0.000 0.910 60 Q HN 0.497 nan 8.270 nan 0.000 0.433 61 A N 0.703 123.531 122.820 0.014 0.000 1.898 61 A HA 0.103 4.423 4.320 0.000 0.000 0.214 61 A C 2.362 179.976 177.584 0.050 0.000 1.183 61 A CA 1.361 53.424 52.037 0.043 0.000 0.622 61 A CB -0.609 18.415 19.000 0.039 0.000 0.824 61 A HN 0.332 nan 8.150 nan 0.000 0.444 62 A N -0.180 122.654 122.820 0.024 0.000 1.903 62 A HA -0.154 4.166 4.320 0.000 0.000 0.219 62 A C 1.130 178.700 177.584 -0.022 0.000 1.191 62 A CA 1.644 53.691 52.037 0.015 0.000 0.638 62 A CB -0.278 18.723 19.000 0.001 0.000 0.823 62 A HN 0.260 nan 8.150 nan 0.000 0.451 63 K N 0.136 120.513 120.400 -0.037 0.000 2.385 63 K HA 0.439 4.759 4.320 0.000 0.000 0.229 63 K C 0.803 177.347 176.600 -0.092 0.000 1.089 63 K CA 0.458 56.704 56.287 -0.068 0.000 1.060 63 K CB -0.339 32.138 32.500 -0.038 0.000 1.698 63 K HN 0.715 nan 8.250 nan 0.000 0.469 64 G N 1.581 110.263 108.800 -0.197 0.000 2.550 64 G HA2 -0.374 3.586 3.960 0.000 0.000 0.277 64 G HA3 -0.374 3.586 3.960 0.000 0.000 0.277 64 G C 0.417 175.282 174.900 -0.058 0.000 1.190 64 G CA 0.118 45.099 45.100 -0.200 0.000 0.971 64 G HN 0.473 nan 8.290 nan 0.000 0.559 65 L N -2.134 119.080 121.223 -0.015 0.000 4.638 65 L HA -0.308 4.032 4.340 0.000 0.000 0.053 65 L C 2.400 179.296 176.870 0.044 0.000 3.458 65 L CA 3.573 58.425 54.840 0.021 0.000 1.370 65 L CB -1.663 40.408 42.059 0.021 0.000 3.074 65 L HN 1.232 nan 8.230 nan 0.000 0.881 66 I N -0.543 120.054 120.570 0.045 0.000 2.090 66 I HA -0.080 4.090 4.170 0.000 0.000 0.236 66 I C 1.481 177.665 176.117 0.113 0.000 1.064 66 I CA 2.125 63.452 61.300 0.045 0.000 1.324 66 I CB -0.590 37.420 38.000 0.017 0.000 1.044 66 I HN 0.669 nan 8.210 nan 0.000 0.399 67 H N 0.415 119.468 119.070 -0.027 0.000 4.512 67 H HA -0.243 4.313 4.556 0.000 0.000 0.252 67 H C 0.130 175.437 175.328 -0.036 0.000 0.544 67 H CA 0.081 56.114 56.048 -0.025 0.000 0.682 67 H CB 0.011 29.762 29.762 -0.018 0.000 0.983 67 H HN 0.173 nan 8.280 nan 0.000 0.303 68 K N -0.497 119.791 120.400 -0.187 0.000 1.226 68 K HA -0.215 4.105 4.320 0.000 0.000 0.750 68 K C 0.868 177.414 176.600 -0.091 0.000 1.872 68 K CA 1.105 57.259 56.287 -0.222 0.000 1.268 68 K CB -1.142 31.208 32.500 -0.250 0.000 2.312 68 K HN 0.858 nan 8.250 nan 0.000 0.456 69 N N 1.638 120.285 118.700 -0.088 0.000 2.609 69 N HA -0.144 4.596 4.740 0.000 0.000 0.190 69 N C 1.480 176.944 175.510 -0.077 0.000 1.157 69 N CA 1.178 54.194 53.050 -0.057 0.000 0.918 69 N CB 0.002 38.462 38.487 -0.045 0.000 0.978 69 N HN 0.470 nan 8.380 nan 0.000 0.448 70 K N 1.618 121.950 120.400 -0.114 0.000 2.032 70 K HA -0.243 4.077 4.320 0.000 0.000 0.218 70 K C 2.091 178.513 176.600 -0.296 0.000 1.054 70 K CA 2.132 58.292 56.287 -0.211 0.000 0.941 70 K CB -0.239 32.143 32.500 -0.197 0.000 0.720 70 K HN 0.190 nan 8.250 nan 0.000 0.449 71 A N 0.635 123.358 122.820 -0.162 0.000 1.902 71 A HA -0.074 4.246 4.320 0.000 0.000 0.217 71 A C 2.351 179.956 177.584 0.034 0.000 1.181 71 A CA 1.952 53.961 52.037 -0.046 0.000 0.623 71 A CB -0.941 18.064 19.000 0.009 0.000 0.818 71 A HN 0.575 nan 8.150 nan 0.000 0.443 72 A N 1.112 123.938 122.820 0.010 0.000 1.873 72 A HA -0.248 4.072 4.320 0.000 0.000 0.218 72 A C 2.243 179.871 177.584 0.073 0.000 1.193 72 A CA 2.192 54.253 52.037 0.040 0.000 0.629 72 A CB -0.659 18.352 19.000 0.017 0.000 0.826 72 A HN 0.731 nan 8.150 nan 0.000 0.447 73 R N -1.420 119.105 120.500 0.042 0.000 2.115 73 R HA -0.128 4.212 4.340 0.000 0.000 0.230 73 R C 1.986 178.382 176.300 0.161 0.000 1.111 73 R CA 1.627 57.769 56.100 0.070 0.000 0.976 73 R CB -0.994 29.321 30.300 0.026 0.000 0.870 73 R HN 0.741 nan 8.270 nan 0.000 0.445 74 H N 0.973 120.083 119.070 0.067 0.000 2.353 74 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 74 H C 1.711 177.135 175.328 0.160 0.000 1.103 74 H CA 1.922 58.023 56.048 0.089 0.000 1.293 74 H CB 0.161 29.965 29.762 0.069 0.000 1.372 74 H HN 0.290 nan 8.280 nan 0.000 0.501 75 K N 0.523 121.119 120.400 0.326 0.000 1.973 75 K HA -0.120 4.201 4.320 0.000 0.000 0.212 75 K C 2.424 179.214 176.600 0.317 0.000 1.047 75 K CA 0.913 57.473 56.287 0.455 0.000 0.937 75 K CB -0.271 32.446 32.500 0.360 0.000 0.721 75 K HN 0.197 nan 8.250 nan 0.000 0.440 76 A N 2.861 125.795 122.820 0.191 0.000 1.941 76 A HA -0.399 3.921 4.320 0.000 0.000 0.220 76 A C 1.968 179.585 177.584 0.056 0.000 1.407 76 A CA 2.979 55.074 52.037 0.097 0.000 0.766 76 A CB -1.649 17.397 19.000 0.077 0.000 0.838 76 A HN 0.623 nan 8.150 nan 0.000 0.482 77 N N 0.383 119.125 118.700 0.071 0.000 2.132 77 N HA -0.178 4.562 4.740 0.000 0.000 0.191 77 N C 1.508 177.034 175.510 0.026 0.000 1.015 77 N CA 1.991 55.069 53.050 0.047 0.000 0.864 77 N CB -0.766 37.761 38.487 0.066 0.000 1.006 77 N HN 0.543 nan 8.380 nan 0.000 0.430 78 L N -0.211 121.050 121.223 0.062 0.000 2.012 78 L HA -0.180 4.160 4.340 0.000 0.000 0.210 78 L C 1.907 178.678 176.870 -0.164 0.000 1.073 78 L CA 1.902 56.763 54.840 0.034 0.000 0.748 78 L CB -0.666 41.533 42.059 0.234 0.000 0.891 78 L HN 0.408 nan 8.230 nan 0.000 0.431 79 T N -0.597 113.770 114.554 -0.311 0.000 2.698 79 T HA -0.102 4.248 4.350 0.000 0.000 0.260 79 T C 1.934 176.512 174.700 -0.204 0.000 1.044 79 T CA 1.001 62.837 62.100 -0.440 0.000 1.149 79 T CB -0.493 68.102 68.868 -0.454 0.000 0.864 79 T HN 0.436 nan 8.240 nan 0.000 0.419 80 A N 1.587 124.337 122.820 -0.116 0.000 2.009 80 A HA -0.288 4.032 4.320 0.000 0.000 0.222 80 A C 2.270 179.820 177.584 -0.056 0.000 1.175 80 A CA 1.956 53.954 52.037 -0.065 0.000 0.651 80 A CB -0.772 18.210 19.000 -0.031 0.000 0.815 80 A HN 0.630 nan 8.150 nan 0.000 0.459 81 Q N -0.952 118.813 119.800 -0.058 0.000 2.163 81 Q HA 0.030 4.370 4.340 0.000 0.000 0.198 81 Q C 2.153 178.122 176.000 -0.052 0.000 0.954 81 Q CA 1.205 56.986 55.803 -0.038 0.000 0.851 81 Q CB -0.271 28.458 28.738 -0.014 0.000 0.928 81 Q HN 0.970 nan 8.270 nan 0.000 0.459 82 I N -1.704 118.814 120.570 -0.088 0.000 2.676 82 I HA -0.063 4.107 4.170 0.000 0.000 0.259 82 I C 0.889 176.958 176.117 -0.080 0.000 1.194 82 I CA 0.848 62.095 61.300 -0.087 0.000 1.473 82 I CB -0.137 37.784 38.000 -0.132 0.000 1.096 82 I HN -0.059 nan 8.210 nan 0.000 0.443 83 N N 1.947 120.595 118.700 -0.088 0.000 2.362 83 N HA 0.088 4.828 4.740 0.000 0.000 0.204 83 N C 0.386 175.869 175.510 -0.044 0.000 1.166 83 N CA 0.426 53.436 53.050 -0.067 0.000 0.831 83 N CB 0.221 38.665 38.487 -0.073 0.000 1.008 83 N HN 0.570 nan 8.380 nan 0.000 0.472 84 K N -0.340 120.037 120.400 -0.039 0.000 2.614 84 K HA 0.131 4.451 4.320 0.000 0.000 0.198 84 K C 1.105 177.693 176.600 -0.021 0.000 1.338 84 K CA 0.127 56.399 56.287 -0.026 0.000 1.066 84 K CB 0.622 33.109 32.500 -0.022 0.000 1.119 84 K HN 0.052 nan 8.250 nan 0.000 0.609 85 L N -2.078 119.130 121.223 -0.024 0.000 2.253 85 L HA 0.512 4.852 4.340 0.000 0.000 0.205 85 L C 0.579 177.438 176.870 -0.018 0.000 1.078 85 L CA 0.391 55.220 54.840 -0.019 0.000 0.805 85 L CB 0.342 42.388 42.059 -0.021 0.000 0.963 85 L HN -0.034 nan 8.230 nan 0.000 0.459 86 A N 0.000 122.808 122.820 -0.020 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 18.990 19.000 -0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486