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 3i1s_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 0.478 121.048 120.570 0.000 0.000 3.508 3 I HA -0.120 4.050 4.170 -0.000 0.000 0.330 3 I C 0.488 176.605 176.117 -0.000 0.000 1.258 3 I CA 1.482 62.782 61.300 -0.000 0.000 1.416 3 I CB -1.215 36.785 38.000 -0.000 0.000 1.396 3 I HN 0.467 nan 8.210 nan 0.000 0.485 4 K N 2.792 123.192 120.400 -0.000 0.000 2.889 4 K HA 0.275 4.595 4.320 -0.000 0.000 0.290 4 K C 0.381 176.980 176.600 -0.001 0.000 1.035 4 K CA -0.534 55.753 56.287 -0.001 0.000 0.776 4 K CB 1.000 33.500 32.500 -0.001 0.000 1.457 4 K HN 0.156 nan 8.250 nan 0.000 0.363 5 S N 0.354 116.053 115.700 -0.001 0.000 2.517 5 S HA 0.050 4.520 4.470 -0.000 0.000 0.214 5 S C 1.507 176.106 174.600 -0.001 0.000 0.991 5 S CA 0.664 58.864 58.200 -0.001 0.000 0.906 5 S CB 0.312 63.511 63.200 -0.002 0.000 0.789 5 S HN 0.598 nan 8.310 nan 0.000 0.513 6 A N 2.497 125.316 122.820 -0.001 0.000 1.917 6 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 6 A C 2.080 179.664 177.584 0.000 0.000 1.182 6 A CA 1.753 53.790 52.037 -0.000 0.000 0.633 6 A CB -0.495 18.505 19.000 -0.000 0.000 0.819 6 A HN 0.269 nan 8.150 nan 0.000 0.448 7 K N 0.444 120.844 120.400 0.000 0.000 2.001 7 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 7 K C 2.039 178.640 176.600 0.001 0.000 1.050 7 K CA 2.293 58.580 56.287 0.001 0.000 0.934 7 K CB -0.346 32.154 32.500 0.001 0.000 0.718 7 K HN 0.752 nan 8.250 nan 0.000 0.443 8 K N -0.401 119.999 120.400 -0.000 0.000 2.283 8 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 8 K C 2.002 178.602 176.600 -0.001 0.000 1.048 8 K CA 1.190 57.477 56.287 -0.001 0.000 0.948 8 K CB -0.094 32.406 32.500 -0.001 0.000 0.742 8 K HN -0.155 nan 8.250 nan 0.000 0.458 9 R N 0.873 121.373 120.500 -0.001 0.000 2.237 9 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 9 R C 1.789 178.089 176.300 0.000 0.000 1.080 9 R CA 1.187 57.287 56.100 -0.001 0.000 0.995 9 R CB -0.431 29.868 30.300 -0.001 0.000 0.875 9 R HN 0.440 nan 8.270 nan 0.000 0.462 10 A N -0.519 122.302 122.820 0.001 0.000 2.030 10 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 10 A C 1.887 179.473 177.584 0.004 0.000 1.164 10 A CA 0.565 52.604 52.037 0.003 0.000 0.697 10 A CB -0.121 18.881 19.000 0.003 0.000 0.827 10 A HN 0.293 nan 8.150 nan 0.000 0.457 11 I N -0.965 119.607 120.570 0.003 0.000 2.400 11 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 11 I C 2.505 178.624 176.117 0.003 0.000 1.109 11 I CA 1.196 62.498 61.300 0.004 0.000 1.425 11 I CB -0.433 37.569 38.000 0.003 0.000 1.094 11 I HN 0.370 nan 8.210 nan 0.000 0.425 12 Q N 1.195 120.995 119.800 -0.000 0.000 2.443 12 Q HA -0.191 4.149 4.340 -0.000 0.000 0.213 12 Q C 2.010 178.007 176.000 -0.004 0.000 0.982 12 Q CA 1.848 57.648 55.803 -0.004 0.000 0.894 12 Q CB 0.095 28.829 28.738 -0.006 0.000 0.947 12 Q HN 0.671 nan 8.270 nan 0.000 0.480 13 S N -1.343 114.358 115.700 0.002 0.000 2.510 13 S HA 0.045 4.515 4.470 -0.000 0.000 0.230 13 S C 1.694 176.302 174.600 0.014 0.000 1.066 13 S CA -0.103 58.100 58.200 0.006 0.000 0.941 13 S CB -0.164 63.040 63.200 0.007 0.000 0.829 13 S HN 0.211 nan 8.310 nan 0.000 0.530 14 E N 2.173 122.381 120.200 0.013 0.000 2.077 14 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 14 E C 2.007 178.622 176.600 0.025 0.000 0.989 14 E CA 0.890 57.301 56.400 0.018 0.000 0.800 14 E CB -0.287 29.421 29.700 0.014 0.000 0.746 14 E HN 0.444 nan 8.360 nan 0.000 0.452 15 K N 0.840 121.253 120.400 0.021 0.000 2.015 15 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 15 K C 1.993 178.622 176.600 0.048 0.000 1.052 15 K CA 1.703 58.007 56.287 0.028 0.000 0.937 15 K CB -0.480 32.028 32.500 0.013 0.000 0.719 15 K HN 0.067 nan 8.250 nan 0.000 0.446 16 A N 2.294 125.132 122.820 0.031 0.000 1.917 16 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 16 A C 2.298 179.942 177.584 0.100 0.000 1.182 16 A CA 1.763 53.827 52.037 0.046 0.000 0.633 16 A CB -0.647 18.359 19.000 0.010 0.000 0.819 16 A HN 0.378 nan 8.150 nan 0.000 0.448 17 R N 0.199 120.737 120.500 0.064 0.000 2.094 17 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 17 R C 2.018 178.356 176.300 0.063 0.000 1.137 17 R CA 2.295 58.429 56.100 0.057 0.000 0.943 17 R CB -0.497 29.825 30.300 0.036 0.000 0.850 17 R HN 0.643 nan 8.270 nan 0.000 0.433 18 K N -0.950 119.487 120.400 0.063 0.000 2.097 18 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 18 K C 2.186 178.824 176.600 0.062 0.000 1.050 18 K CA 1.280 57.597 56.287 0.051 0.000 0.938 18 K CB -0.438 32.088 32.500 0.044 0.000 0.718 18 K HN 0.393 nan 8.250 nan 0.000 0.442 19 H N 1.689 120.763 119.070 0.007 0.000 2.290 19 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 19 H C 1.558 176.891 175.328 0.008 0.000 1.087 19 H CA 1.651 57.702 56.048 0.006 0.000 1.291 19 H CB 0.080 29.845 29.762 0.006 0.000 1.369 19 H HN 0.158 nan 8.280 nan 0.000 0.492 20 N N 1.062 119.844 118.700 0.136 0.000 2.149 20 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 20 N C 2.092 177.590 175.510 -0.021 0.000 1.019 20 N CA 1.175 54.261 53.050 0.060 0.000 0.857 20 N CB -0.568 37.982 38.487 0.104 0.000 0.997 20 N HN 0.471 nan 8.380 nan 0.000 0.426 21 A N 1.350 124.165 122.820 -0.009 0.000 1.842 21 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 21 A C 2.552 180.110 177.584 -0.042 0.000 1.206 21 A CA 2.834 54.862 52.037 -0.015 0.000 0.630 21 A CB -1.226 17.773 19.000 -0.003 0.000 0.839 21 A HN 0.498 nan 8.150 nan 0.000 0.447 22 S N -0.169 115.490 115.700 -0.069 0.000 2.351 22 S HA -0.243 4.227 4.470 -0.000 0.000 0.220 22 S C 2.030 176.573 174.600 -0.095 0.000 1.035 22 S CA 1.375 59.529 58.200 -0.076 0.000 1.031 22 S CB -0.652 62.495 63.200 -0.088 0.000 0.928 22 S HN 0.521 nan 8.310 nan 0.000 0.433 23 R N 1.416 121.810 120.500 -0.177 0.000 2.119 23 R HA -0.070 4.270 4.340 -0.000 0.000 0.246 23 R C 2.596 178.850 176.300 -0.077 0.000 1.146 23 R CA 1.779 57.782 56.100 -0.163 0.000 0.962 23 R CB -0.894 29.248 30.300 -0.263 0.000 0.863 23 R HN 0.595 nan 8.270 nan 0.000 0.442 24 R N 0.768 121.236 120.500 -0.054 0.000 2.057 24 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 24 R C 2.554 178.847 176.300 -0.010 0.000 1.136 24 R CA 1.878 57.968 56.100 -0.017 0.000 0.952 24 R CB -0.119 30.180 30.300 -0.001 0.000 0.848 24 R HN 0.352 nan 8.270 nan 0.000 0.430 25 S N 0.943 116.635 115.700 -0.013 0.000 2.353 25 S HA -0.249 4.221 4.470 -0.000 0.000 0.222 25 S C 2.130 176.734 174.600 0.008 0.000 1.035 25 S CA 1.364 59.562 58.200 -0.005 0.000 1.025 25 S CB -0.600 62.595 63.200 -0.009 0.000 0.902 25 S HN 0.317 nan 8.310 nan 0.000 0.440 26 M N 1.530 121.135 119.600 0.009 0.000 2.226 26 M HA -0.214 4.266 4.480 -0.000 0.000 0.257 26 M C 2.403 178.750 176.300 0.079 0.000 1.070 26 M CA 2.585 57.913 55.300 0.046 0.000 1.087 26 M CB -0.783 31.830 32.600 0.023 0.000 1.278 26 M HN 0.589 nan 8.290 nan 0.000 0.426 27 M N -0.123 119.494 119.600 0.029 0.000 2.089 27 M HA -0.314 4.166 4.480 -0.000 0.000 0.257 27 M C 2.043 178.361 176.300 0.030 0.000 1.071 27 M CA 1.989 57.299 55.300 0.016 0.000 1.096 27 M CB -0.290 32.300 32.600 -0.017 0.000 1.330 27 M HN 0.272 nan 8.290 nan 0.000 0.403 28 R N -0.617 119.892 120.500 0.015 0.000 2.109 28 R HA -0.134 4.206 4.340 -0.000 0.000 0.227 28 R C 2.137 178.445 176.300 0.013 0.000 1.132 28 R CA 2.297 58.395 56.100 -0.004 0.000 0.907 28 R CB -1.342 28.954 30.300 -0.006 0.000 0.825 28 R HN 0.427 nan 8.270 nan 0.000 0.432 29 T N 1.255 115.819 114.554 0.018 0.000 2.594 29 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 29 T C 1.528 176.238 174.700 0.016 0.000 1.070 29 T CA 1.881 63.980 62.100 -0.001 0.000 1.166 29 T CB -0.502 68.356 68.868 -0.016 0.000 0.862 29 T HN 0.216 nan 8.240 nan 0.000 0.436 30 F N 0.296 120.224 119.950 -0.037 0.000 2.583 30 F HA 0.055 4.582 4.527 0.000 0.000 0.297 30 F C 1.844 177.623 175.800 -0.035 0.000 1.131 30 F CA 0.342 58.322 58.000 -0.035 0.000 1.467 30 F CB -0.216 38.757 39.000 -0.045 0.000 1.097 30 F HN 0.193 nan 8.300 nan 0.000 0.586 31 I N -0.606 120.049 120.570 0.141 0.000 2.385 31 I HA -0.207 3.963 4.170 -0.000 0.000 0.244 31 I C 2.161 178.344 176.117 0.109 0.000 1.089 31 I CA 0.900 62.249 61.300 0.082 0.000 1.410 31 I CB -0.293 37.675 38.000 -0.053 0.000 1.117 31 I HN -0.159 nan 8.210 nan 0.000 0.429 32 K N 0.967 121.403 120.400 0.061 0.000 2.280 32 K HA -0.198 4.122 4.320 -0.000 0.000 0.202 32 K C 2.013 178.655 176.600 0.071 0.000 1.047 32 K CA 0.888 57.226 56.287 0.085 0.000 0.942 32 K CB -0.019 32.486 32.500 0.008 0.000 0.739 32 K HN 0.100 nan 8.250 nan 0.000 0.457 33 K N 0.506 120.913 120.400 0.012 0.000 2.218 33 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 33 K C 1.409 178.026 176.600 0.027 0.000 1.046 33 K CA 1.458 57.716 56.287 -0.049 0.000 0.933 33 K CB 0.202 32.576 32.500 -0.211 0.000 0.728 33 K HN 0.006 nan 8.250 nan 0.000 0.454 34 V N -0.925 119.050 119.914 0.101 0.000 2.599 34 V HA -0.113 4.007 4.120 -0.000 0.000 0.237 34 V C 1.821 177.988 176.094 0.121 0.000 1.081 34 V CA 0.816 63.189 62.300 0.121 0.000 1.107 34 V CB -0.925 31.004 31.823 0.177 0.000 0.808 34 V HN 0.211 nan 8.190 nan 0.000 0.486 35 Y N 1.783 122.113 120.300 0.050 0.000 2.040 35 Y HA -0.329 4.221 4.550 -0.000 0.000 0.275 35 Y C 2.480 178.394 175.900 0.023 0.000 1.171 35 Y CA 2.287 60.411 58.100 0.040 0.000 1.123 35 Y CB -0.260 38.218 38.460 0.031 0.000 0.963 35 Y HN 0.205 nan 8.280 nan 0.000 0.493 36 A N -0.506 122.475 122.820 0.267 0.000 2.209 36 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 36 A C 1.950 179.584 177.584 0.082 0.000 1.158 36 A CA 0.976 53.106 52.037 0.155 0.000 0.742 36 A CB -1.027 18.025 19.000 0.086 0.000 0.790 36 A HN 0.507 nan 8.150 nan 0.000 0.472 37 A N -0.708 122.152 122.820 0.067 0.000 2.238 37 A HA 0.341 4.661 4.320 -0.000 0.000 0.208 37 A C 1.558 179.152 177.584 0.017 0.000 1.177 37 A CA 0.703 52.759 52.037 0.032 0.000 0.804 37 A CB -0.402 18.615 19.000 0.029 0.000 0.823 37 A HN 0.516 nan 8.150 nan 0.000 0.482 38 I N -2.151 118.429 120.570 0.017 0.000 3.883 38 I HA 0.008 4.178 4.170 -0.000 0.000 0.305 38 I C 1.887 178.009 176.117 0.008 0.000 1.247 38 I CA 0.158 61.450 61.300 -0.014 0.000 1.350 38 I CB -0.177 37.776 38.000 -0.079 0.000 1.194 38 I HN 0.209 nan 8.210 nan 0.000 0.441 39 E N 1.905 122.132 120.200 0.045 0.000 2.169 39 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 39 E C 2.219 178.835 176.600 0.026 0.000 1.016 39 E CA 1.679 58.108 56.400 0.049 0.000 0.817 39 E CB -0.118 29.621 29.700 0.066 0.000 0.736 39 E HN 0.561 nan 8.360 nan 0.000 0.462 40 A N 0.306 123.138 122.820 0.020 0.000 1.821 40 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 40 A C 1.758 179.344 177.584 0.003 0.000 1.214 40 A CA 1.547 53.590 52.037 0.010 0.000 0.608 40 A CB -0.602 18.403 19.000 0.008 0.000 0.862 40 A HN 0.407 nan 8.150 nan 0.000 0.448 41 G N -0.674 108.125 108.800 -0.002 0.000 2.629 41 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.154 41 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.154 41 G C -0.585 174.309 174.900 -0.010 0.000 1.077 41 G CA 0.190 45.284 45.100 -0.010 0.000 0.831 41 G HN 0.300 nan 8.290 nan 0.000 0.495 42 D N 1.288 121.683 120.400 -0.009 0.000 2.982 42 D HA 0.233 4.873 4.640 -0.000 0.000 0.238 42 D C 1.650 177.944 176.300 -0.011 0.000 1.168 42 D CA 0.359 54.355 54.000 -0.007 0.000 0.947 42 D CB -0.068 40.730 40.800 -0.002 0.000 1.147 42 D HN 0.716 nan 8.370 nan 0.000 0.450 43 K N 0.054 120.445 120.400 -0.015 0.000 9.541 43 K HA -0.316 4.004 4.320 -0.000 0.000 0.451 43 K C 0.785 177.370 176.600 -0.026 0.000 0.496 43 K CA 2.072 58.347 56.287 -0.020 0.000 1.598 43 K CB -1.096 31.395 32.500 -0.015 0.000 0.800 43 K HN 0.295 nan 8.250 nan 0.000 1.128 44 A N -0.243 122.565 122.820 -0.020 0.000 2.610 44 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 44 A C 0.943 178.523 177.584 -0.007 0.000 1.001 44 A CA 0.610 52.633 52.037 -0.022 0.000 1.004 44 A CB 0.642 19.628 19.000 -0.024 0.000 1.220 44 A HN 0.503 nan 8.150 nan 0.000 0.507 45 A N -0.256 122.563 122.820 -0.001 0.000 2.016 45 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 45 A C 2.151 179.750 177.584 0.024 0.000 1.162 45 A CA 1.538 53.582 52.037 0.011 0.000 0.662 45 A CB -0.331 18.674 19.000 0.009 0.000 0.812 45 A HN 1.175 nan 8.150 nan 0.000 0.450 46 A N -1.450 121.380 122.820 0.016 0.000 2.066 46 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 46 A C 1.925 179.546 177.584 0.062 0.000 1.157 46 A CA 1.176 53.234 52.037 0.036 0.000 0.670 46 A CB -0.302 18.700 19.000 0.004 0.000 0.804 46 A HN 0.366 nan 8.150 nan 0.000 0.453 47 Q N -0.197 119.614 119.800 0.019 0.000 2.541 47 Q HA -0.070 4.270 4.340 -0.000 0.000 0.215 47 Q C 1.524 177.581 176.000 0.096 0.000 0.977 47 Q CA 1.055 56.865 55.803 0.012 0.000 0.934 47 Q CB -0.053 28.663 28.738 -0.038 0.000 0.988 47 Q HN 0.826 nan 8.270 nan 0.000 0.521 48 K N -1.421 119.042 120.400 0.105 0.000 2.273 48 K HA 0.155 4.475 4.320 -0.000 0.000 0.206 48 K C 1.732 178.418 176.600 0.144 0.000 1.072 48 K CA 0.729 57.082 56.287 0.111 0.000 0.953 48 K CB 0.029 32.572 32.500 0.071 0.000 1.043 48 K HN 0.006 nan 8.250 nan 0.000 0.477 49 A N 0.799 123.707 122.820 0.146 0.000 2.125 49 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 49 A C 1.835 179.540 177.584 0.202 0.000 1.156 49 A CA 0.926 53.067 52.037 0.175 0.000 0.671 49 A CB -0.751 18.334 19.000 0.142 0.000 0.794 49 A HN 0.544 nan 8.150 nan 0.000 0.459 50 F N 1.712 121.697 119.950 0.057 0.000 2.113 50 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 50 F C 1.762 177.578 175.800 0.027 0.000 1.103 50 F CA 2.130 60.155 58.000 0.040 0.000 1.248 50 F CB -0.379 38.631 39.000 0.015 0.000 0.999 50 F HN 0.262 nan 8.300 nan 0.000 0.475 51 N N 0.549 119.333 118.700 0.139 0.000 2.205 51 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 51 N C 1.634 177.082 175.510 -0.104 0.000 1.015 51 N CA 1.382 54.428 53.050 -0.007 0.000 0.862 51 N CB -0.459 38.090 38.487 0.103 0.000 0.986 51 N HN 0.414 nan 8.380 nan 0.000 0.429 52 E N 0.134 120.314 120.200 -0.032 0.000 2.204 52 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 52 E C 1.620 178.060 176.600 -0.266 0.000 0.990 52 E CA 1.188 57.554 56.400 -0.055 0.000 0.821 52 E CB 0.028 29.831 29.700 0.172 0.000 0.750 52 E HN 0.585 nan 8.360 nan 0.000 0.477 53 M N -1.536 117.909 119.600 -0.258 0.000 2.571 53 M HA 0.207 4.687 4.480 -0.000 0.000 0.259 53 M C 1.950 178.044 176.300 -0.344 0.000 1.205 53 M CA 0.792 55.892 55.300 -0.333 0.000 1.138 53 M CB -0.128 32.384 32.600 -0.146 0.000 1.329 53 M HN -0.030 nan 8.290 nan 0.000 0.503 54 Q N 2.026 121.556 119.800 -0.450 0.000 2.118 54 Q HA -0.165 4.175 4.340 -0.000 0.000 0.211 54 Q C -0.781 175.071 176.000 -0.247 0.000 0.998 54 Q CA 2.868 58.412 55.803 -0.432 0.000 0.872 54 Q CB -1.317 27.132 28.738 -0.483 0.000 0.925 54 Q HN 0.465 nan 8.270 nan 0.000 0.414 55 P HA -0.176 nan 4.420 nan 0.000 0.213 55 P C 1.381 178.581 177.300 -0.166 0.000 1.170 55 P CA 1.543 64.544 63.100 -0.164 0.000 0.893 55 P CB -0.345 31.257 31.700 -0.162 0.000 0.784 56 I N -0.584 119.858 120.570 -0.213 0.000 2.236 56 I HA -0.229 3.941 4.170 -0.000 0.000 0.249 56 I C 2.492 178.526 176.117 -0.138 0.000 1.102 56 I CA 1.385 62.568 61.300 -0.194 0.000 1.365 56 I CB -1.023 36.814 38.000 -0.271 0.000 1.051 56 I HN -0.170 nan 8.210 nan 0.000 0.420 57 V N 0.301 120.135 119.914 -0.134 0.000 2.255 57 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 57 V C 2.071 178.123 176.094 -0.070 0.000 1.038 57 V CA 1.874 64.126 62.300 -0.081 0.000 1.008 57 V CB -0.689 31.098 31.823 -0.060 0.000 0.645 57 V HN 0.333 nan 8.190 nan 0.000 0.449 58 D N -0.404 119.950 120.400 -0.077 0.000 2.311 58 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 58 D C 2.224 178.475 176.300 -0.082 0.000 0.972 58 D CA 1.103 55.063 54.000 -0.067 0.000 0.887 58 D CB -0.044 40.720 40.800 -0.059 0.000 0.915 58 D HN 0.407 nan 8.370 nan 0.000 0.497 59 R N 0.193 120.639 120.500 -0.090 0.000 2.055 59 R HA -0.023 4.317 4.340 -0.000 0.000 0.221 59 R C 1.590 177.833 176.300 -0.096 0.000 1.154 59 R CA 0.560 56.607 56.100 -0.088 0.000 0.975 59 R CB 0.132 30.380 30.300 -0.086 0.000 0.869 59 R HN -0.070 nan 8.270 nan 0.000 0.437 60 Q N 0.185 119.933 119.800 -0.087 0.000 2.515 60 Q HA 0.030 4.370 4.340 -0.000 0.000 0.212 60 Q C 1.276 177.218 176.000 -0.097 0.000 0.970 60 Q CA 0.915 56.673 55.803 -0.074 0.000 0.941 60 Q CB 0.658 29.364 28.738 -0.053 0.000 0.998 60 Q HN 0.430 nan 8.270 nan 0.000 0.518 61 A N 0.390 123.130 122.820 -0.134 0.000 1.884 61 A HA 0.208 4.528 4.320 -0.000 0.000 0.212 61 A C 2.190 179.462 177.584 -0.520 0.000 1.265 61 A CA 0.997 52.914 52.037 -0.200 0.000 0.626 61 A CB -0.721 18.221 19.000 -0.097 0.000 0.943 61 A HN 0.297 nan 8.150 nan 0.000 0.466 62 A N -0.786 121.821 122.820 -0.355 0.000 2.024 62 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 62 A C 1.513 178.874 177.584 -0.372 0.000 1.164 62 A CA 2.018 53.836 52.037 -0.365 0.000 0.643 62 A CB -0.290 18.624 19.000 -0.143 0.000 0.806 62 A HN 0.266 nan 8.150 nan 0.000 0.451 63 K N 0.158 120.402 120.400 -0.260 0.000 2.403 63 K HA 0.447 4.767 4.320 -0.000 0.000 0.235 63 K C 0.810 177.373 176.600 -0.062 0.000 1.142 63 K CA 0.538 56.757 56.287 -0.112 0.000 1.114 63 K CB -0.799 31.672 32.500 -0.048 0.000 1.777 63 K HN 0.653 nan 8.250 nan 0.000 0.424 64 G N 1.818 110.612 108.800 -0.010 0.000 2.566 64 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.280 64 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.280 64 G C 0.072 175.067 174.900 0.158 0.000 1.225 64 G CA -0.259 44.973 45.100 0.220 0.000 0.966 64 G HN 0.578 nan 8.290 nan 0.000 0.560 65 L N -1.746 119.559 121.223 0.137 0.000 6.593 65 L HA -0.384 3.956 4.340 -0.000 0.000 0.053 65 L C 2.666 179.609 176.870 0.121 0.000 1.816 65 L CA 2.186 57.086 54.840 0.100 0.000 1.701 65 L CB -1.785 40.309 42.059 0.058 0.000 2.696 65 L HN 1.507 nan 8.230 nan 0.000 1.037 66 I N -2.377 118.247 120.570 0.089 0.000 2.113 66 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 66 I C 1.600 177.812 176.117 0.159 0.000 1.064 66 I CA 1.879 63.238 61.300 0.099 0.000 1.320 66 I CB -0.501 37.549 38.000 0.085 0.000 1.028 66 I HN 0.695 nan 8.210 nan 0.000 0.406 67 H N 1.196 120.281 119.070 0.026 0.000 1.452 67 H HA -0.266 4.290 4.556 0.000 0.000 0.090 67 H C 0.977 176.315 175.328 0.016 0.000 2.464 67 H CA 1.376 57.436 56.048 0.019 0.000 1.901 67 H CB -0.491 29.281 29.762 0.016 0.000 2.257 67 H HN 0.576 nan 8.280 nan 0.000 0.961 68 K N -1.273 119.382 120.400 0.426 0.000 1.779 68 K HA -0.307 4.013 4.320 -0.000 0.000 0.128 68 K C 1.006 177.677 176.600 0.118 0.000 1.288 68 K CA 2.355 58.758 56.287 0.192 0.000 0.398 68 K CB -1.359 31.191 32.500 0.083 0.000 0.609 68 K HN 0.872 nan 8.250 nan 0.000 0.874 69 N N 0.246 118.986 118.700 0.066 0.000 2.275 69 N HA 0.174 4.914 4.740 -0.000 0.000 0.236 69 N C 0.965 176.491 175.510 0.026 0.000 1.154 69 N CA -0.242 52.833 53.050 0.042 0.000 0.866 69 N CB 0.559 39.062 38.487 0.027 0.000 1.093 69 N HN 0.261 nan 8.380 nan 0.000 0.515 70 K N 1.664 122.085 120.400 0.035 0.000 2.020 70 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 70 K C 2.044 178.674 176.600 0.051 0.000 1.050 70 K CA 1.888 58.185 56.287 0.017 0.000 0.929 70 K CB -0.586 31.956 32.500 0.070 0.000 0.714 70 K HN 0.377 nan 8.250 nan 0.000 0.443 71 A N 0.571 123.439 122.820 0.080 0.000 1.870 71 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 71 A C 2.389 180.033 177.584 0.099 0.000 1.224 71 A CA 3.038 55.131 52.037 0.093 0.000 0.650 71 A CB -1.580 17.444 19.000 0.040 0.000 0.836 71 A HN 0.492 nan 8.150 nan 0.000 0.454 72 A N 0.658 123.516 122.820 0.063 0.000 1.869 72 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 72 A C 1.998 179.621 177.584 0.065 0.000 1.203 72 A CA 2.698 54.772 52.037 0.061 0.000 0.638 72 A CB -0.627 18.396 19.000 0.039 0.000 0.831 72 A HN 0.755 nan 8.150 nan 0.000 0.450 73 R N -1.439 119.070 120.500 0.016 0.000 2.328 73 R HA 0.115 4.455 4.340 -0.000 0.000 0.206 73 R C 1.264 177.541 176.300 -0.038 0.000 0.990 73 R CA 1.218 57.307 56.100 -0.019 0.000 1.085 73 R CB -0.624 29.634 30.300 -0.069 0.000 0.998 73 R HN 0.648 nan 8.270 nan 0.000 0.484 74 H N 0.858 119.983 119.070 0.092 0.000 2.367 74 H HA 0.262 4.818 4.556 0.000 0.000 0.304 74 H C 1.084 176.513 175.328 0.169 0.000 1.023 74 H CA 0.834 56.958 56.048 0.127 0.000 1.342 74 H CB 0.191 30.017 29.762 0.107 0.000 1.486 74 H HN 0.119 nan 8.280 nan 0.000 0.596 75 K N 1.063 121.651 120.400 0.314 0.000 2.044 75 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 75 K C 2.253 179.019 176.600 0.276 0.000 1.049 75 K CA 1.505 58.011 56.287 0.365 0.000 0.927 75 K CB -0.050 32.616 32.500 0.277 0.000 0.713 75 K HN 0.138 nan 8.250 nan 0.000 0.443 76 A N 2.963 125.886 122.820 0.171 0.000 1.828 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 76 A C 1.675 179.301 177.584 0.069 0.000 1.203 76 A CA 2.005 54.099 52.037 0.096 0.000 0.614 76 A CB -0.839 18.202 19.000 0.069 0.000 0.844 76 A HN 0.503 nan 8.150 nan 0.000 0.445 77 N N 0.288 119.042 118.700 0.091 0.000 2.626 77 N HA 0.007 4.747 4.740 -0.000 0.000 0.193 77 N C 1.091 176.637 175.510 0.060 0.000 1.213 77 N CA 0.637 53.732 53.050 0.075 0.000 0.914 77 N CB -0.356 38.193 38.487 0.103 0.000 0.994 77 N HN 0.558 nan 8.380 nan 0.000 0.447 78 L N -0.048 121.218 121.223 0.070 0.000 2.276 78 L HA 0.026 4.366 4.340 -0.000 0.000 0.194 78 L C 1.991 178.772 176.870 -0.148 0.000 1.099 78 L CA 0.744 55.577 54.840 -0.012 0.000 0.800 78 L CB -0.626 41.546 42.059 0.187 0.000 0.994 78 L HN 0.022 nan 8.230 nan 0.000 0.475 79 T N 0.394 114.822 114.554 -0.209 0.000 2.624 79 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 79 T C 1.840 176.425 174.700 -0.193 0.000 1.041 79 T CA 1.707 63.601 62.100 -0.343 0.000 1.159 79 T CB -0.414 68.289 68.868 -0.275 0.000 0.863 79 T HN 0.453 nan 8.240 nan 0.000 0.434 80 A N 1.182 123.938 122.820 -0.107 0.000 1.908 80 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 80 A C 1.894 179.427 177.584 -0.086 0.000 1.181 80 A CA 1.391 53.383 52.037 -0.074 0.000 0.627 80 A CB -0.563 18.417 19.000 -0.034 0.000 0.818 80 A HN 0.611 nan 8.150 nan 0.000 0.445 81 Q N -0.634 119.103 119.800 -0.105 0.000 2.294 81 Q HA 0.373 4.713 4.340 -0.000 0.000 0.256 81 Q C 0.636 176.547 176.000 -0.147 0.000 0.907 81 Q CA 0.342 56.073 55.803 -0.120 0.000 0.954 81 Q CB -0.227 28.423 28.738 -0.147 0.000 1.102 81 Q HN 0.950 nan 8.270 nan 0.000 0.429 82 I N -6.703 113.785 120.570 -0.137 0.000 5.139 82 I HA 0.170 4.340 4.170 -0.000 0.000 0.334 82 I C 1.376 177.430 176.117 -0.104 0.000 1.217 82 I CA -0.213 61.012 61.300 -0.126 0.000 1.448 82 I CB 0.061 37.967 38.000 -0.158 0.000 1.538 82 I HN -0.078 nan 8.210 nan 0.000 0.527 83 N N 2.421 121.055 118.700 -0.110 0.000 2.519 83 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 83 N C 1.384 176.858 175.510 -0.061 0.000 1.062 83 N CA 1.243 54.242 53.050 -0.085 0.000 0.910 83 N CB -0.183 38.253 38.487 -0.086 0.000 0.958 83 N HN 0.408 nan 8.380 nan 0.000 0.445 84 K N -0.655 119.709 120.400 -0.059 0.000 2.487 84 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 84 K C 0.996 177.572 176.600 -0.039 0.000 1.027 84 K CA 0.282 56.543 56.287 -0.043 0.000 1.054 84 K CB 0.450 32.926 32.500 -0.039 0.000 0.824 84 K HN 0.245 nan 8.250 nan 0.000 0.510 85 L N -0.763 120.433 121.223 -0.045 0.000 2.878 85 L HA 0.300 4.640 4.340 -0.000 0.000 0.253 85 L C 0.018 176.866 176.870 -0.037 0.000 1.135 85 L CA -0.221 54.597 54.840 -0.038 0.000 0.943 85 L CB 0.955 42.991 42.059 -0.039 0.000 1.307 85 L HN 0.033 nan 8.230 nan 0.000 0.545 86 A N 0.000 122.793 122.820 -0.045 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 86 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486