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 3i1o_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 0.461 121.031 120.570 0.000 0.000 3.258 3 I HA -0.184 3.986 4.170 -0.000 0.000 0.283 3 I C 0.347 176.464 176.117 -0.000 0.000 1.046 3 I CA 1.556 62.856 61.300 -0.000 0.000 2.198 3 I CB -0.803 37.197 38.000 -0.000 0.000 1.007 3 I HN 0.571 nan 8.210 nan 0.000 0.391 4 K N 3.090 123.490 120.400 -0.000 0.000 0.000 4 K HA 0.305 4.625 4.320 -0.000 0.000 0.000 4 K C 0.008 176.607 176.600 -0.001 0.000 0.000 4 K CA -0.649 55.637 56.287 -0.001 0.000 0.000 4 K CB 1.267 33.767 32.500 -0.001 0.000 0.000 4 K HN 0.202 nan 8.250 nan 0.000 0.000 5 S N 0.495 116.194 115.700 -0.001 0.000 2.572 5 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 5 S C 0.962 175.561 174.600 -0.001 0.000 0.963 5 S CA 0.403 58.603 58.200 -0.001 0.000 0.939 5 S CB 0.362 63.561 63.200 -0.002 0.000 0.804 5 S HN 0.553 nan 8.310 nan 0.000 0.480 6 A N 1.299 124.118 122.820 -0.001 0.000 2.132 6 A HA 0.170 4.490 4.320 -0.000 0.000 0.213 6 A C 1.972 179.556 177.584 -0.000 0.000 1.154 6 A CA 0.824 52.861 52.037 -0.001 0.000 0.753 6 A CB -0.125 18.874 19.000 -0.001 0.000 0.826 6 A HN 0.186 nan 8.150 nan 0.000 0.469 7 K N 0.690 121.090 120.400 -0.000 0.000 2.155 7 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 7 K C 1.956 178.556 176.600 0.000 0.000 1.052 7 K CA 1.687 57.974 56.287 0.000 0.000 0.948 7 K CB -0.067 32.433 32.500 0.001 0.000 0.728 7 K HN 0.707 nan 8.250 nan 0.000 0.448 8 K N -0.922 119.478 120.400 -0.000 0.000 2.284 8 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 8 K C 1.860 178.459 176.600 -0.001 0.000 1.048 8 K CA 0.334 56.620 56.287 -0.001 0.000 0.987 8 K CB 0.113 32.613 32.500 -0.001 0.000 0.800 8 K HN -0.244 nan 8.250 nan 0.000 0.486 9 R N 1.319 121.818 120.500 -0.002 0.000 2.280 9 R HA 0.145 4.485 4.340 -0.000 0.000 0.207 9 R C 1.739 178.038 176.300 -0.002 0.000 1.043 9 R CA 1.173 57.272 56.100 -0.003 0.000 1.006 9 R CB -0.782 29.516 30.300 -0.003 0.000 0.885 9 R HN 0.424 nan 8.270 nan 0.000 0.467 10 A N -0.112 122.707 122.820 -0.000 0.000 1.929 10 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 10 A C 1.954 179.540 177.584 0.002 0.000 1.176 10 A CA 1.295 53.333 52.037 0.001 0.000 0.628 10 A CB -0.256 18.745 19.000 0.002 0.000 0.816 10 A HN 0.332 nan 8.150 nan 0.000 0.444 11 I N -1.482 119.090 120.570 0.002 0.000 2.731 11 I HA -0.072 4.098 4.170 -0.000 0.000 0.260 11 I C 2.364 178.481 176.117 0.001 0.000 1.138 11 I CA 0.888 62.190 61.300 0.003 0.000 1.461 11 I CB -0.466 37.536 38.000 0.003 0.000 1.128 11 I HN 0.348 nan 8.210 nan 0.000 0.438 12 Q N 1.567 121.365 119.800 -0.002 0.000 2.522 12 Q HA -0.214 4.126 4.340 -0.000 0.000 0.216 12 Q C 1.892 177.886 176.000 -0.009 0.000 0.986 12 Q CA 1.791 57.590 55.803 -0.007 0.000 0.901 12 Q CB 0.061 28.794 28.738 -0.008 0.000 0.954 12 Q HN 0.641 nan 8.270 nan 0.000 0.502 13 S N -1.997 113.701 115.700 -0.004 0.000 2.575 13 S HA 0.097 4.566 4.470 -0.000 0.000 0.230 13 S C 1.563 176.166 174.600 0.006 0.000 1.062 13 S CA -0.293 57.906 58.200 -0.002 0.000 0.913 13 S CB 0.222 63.421 63.200 -0.000 0.000 0.837 13 S HN 0.227 nan 8.310 nan 0.000 0.487 14 E N 1.838 122.043 120.200 0.008 0.000 2.170 14 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 14 E C 1.842 178.454 176.600 0.020 0.000 0.981 14 E CA 0.398 56.807 56.400 0.014 0.000 0.830 14 E CB -0.118 29.589 29.700 0.012 0.000 0.775 14 E HN 0.423 nan 8.360 nan 0.000 0.470 15 K N 0.740 121.149 120.400 0.016 0.000 2.057 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 15 K C 1.687 178.307 176.600 0.034 0.000 1.049 15 K CA 1.294 57.594 56.287 0.022 0.000 0.931 15 K CB -0.103 32.405 32.500 0.012 0.000 0.714 15 K HN 0.042 nan 8.250 nan 0.000 0.440 16 A N 1.314 124.141 122.820 0.013 0.000 2.208 16 A HA -0.018 4.302 4.320 -0.000 0.000 0.209 16 A C 2.055 179.666 177.584 0.046 0.000 1.161 16 A CA 0.245 52.281 52.037 -0.001 0.000 0.782 16 A CB -0.268 18.697 19.000 -0.058 0.000 0.816 16 A HN 0.166 nan 8.150 nan 0.000 0.477 17 R N 0.735 121.262 120.500 0.045 0.000 2.061 17 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 17 R C 1.758 178.102 176.300 0.074 0.000 1.140 17 R CA 1.966 58.096 56.100 0.051 0.000 0.940 17 R CB -0.428 29.892 30.300 0.033 0.000 0.839 17 R HN 0.532 nan 8.270 nan 0.000 0.429 18 K N -0.540 119.901 120.400 0.068 0.000 2.057 18 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 18 K C 2.159 178.809 176.600 0.084 0.000 1.049 18 K CA 1.534 57.858 56.287 0.061 0.000 0.931 18 K CB -0.536 31.991 32.500 0.045 0.000 0.714 18 K HN 0.357 nan 8.250 nan 0.000 0.440 19 H N 1.733 120.807 119.070 0.007 0.000 2.292 19 H HA -0.191 4.365 4.556 -0.000 0.000 0.292 19 H C 1.487 176.820 175.328 0.008 0.000 1.100 19 H CA 1.970 58.022 56.048 0.007 0.000 1.238 19 H CB -0.052 29.714 29.762 0.006 0.000 1.355 19 H HN 0.204 nan 8.280 nan 0.000 0.484 20 N N 0.813 119.695 118.700 0.303 0.000 2.244 20 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 20 N C 2.148 177.694 175.510 0.061 0.000 1.016 20 N CA 1.137 54.305 53.050 0.197 0.000 0.866 20 N CB -0.484 38.103 38.487 0.167 0.000 0.980 20 N HN 0.495 nan 8.380 nan 0.000 0.430 21 A N 1.144 123.991 122.820 0.046 0.000 1.877 21 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 21 A C 2.455 180.038 177.584 -0.002 0.000 1.186 21 A CA 2.233 54.283 52.037 0.022 0.000 0.620 21 A CB -0.757 18.256 19.000 0.022 0.000 0.822 21 A HN 0.457 nan 8.150 nan 0.000 0.443 22 S N -0.594 115.090 115.700 -0.026 0.000 2.406 22 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 22 S C 1.888 176.455 174.600 -0.054 0.000 1.020 22 S CA 0.791 58.968 58.200 -0.039 0.000 0.965 22 S CB -0.287 62.882 63.200 -0.052 0.000 0.798 22 S HN 0.534 nan 8.310 nan 0.000 0.488 23 R N 1.167 121.609 120.500 -0.097 0.000 2.161 23 R HA 0.209 4.549 4.340 -0.000 0.000 0.213 23 R C 2.467 178.750 176.300 -0.029 0.000 1.055 23 R CA 0.579 56.623 56.100 -0.094 0.000 0.996 23 R CB -0.488 29.702 30.300 -0.183 0.000 0.901 23 R HN 0.522 nan 8.270 nan 0.000 0.456 24 R N 1.373 121.870 120.500 -0.007 0.000 2.064 24 R HA -0.123 4.216 4.340 -0.000 0.000 0.228 24 R C 2.367 178.678 176.300 0.018 0.000 1.144 24 R CA 2.132 58.243 56.100 0.019 0.000 0.932 24 R CB -0.191 30.127 30.300 0.030 0.000 0.833 24 R HN 0.224 nan 8.270 nan 0.000 0.429 25 S N 1.577 117.284 115.700 0.013 0.000 2.377 25 S HA -0.314 4.156 4.470 -0.000 0.000 0.224 25 S C 2.129 176.744 174.600 0.024 0.000 1.042 25 S CA 1.570 59.778 58.200 0.013 0.000 1.086 25 S CB -0.858 62.346 63.200 0.006 0.000 0.995 25 S HN 0.401 nan 8.310 nan 0.000 0.428 26 M N 1.643 121.259 119.600 0.026 0.000 2.758 26 M HA -0.303 4.177 4.480 -0.000 0.000 0.262 26 M C 2.354 178.714 176.300 0.100 0.000 1.052 26 M CA 2.839 58.175 55.300 0.060 0.000 1.059 26 M CB -0.921 31.697 32.600 0.029 0.000 1.265 26 M HN 0.651 nan 8.290 nan 0.000 0.486 27 M N -0.310 119.325 119.600 0.059 0.000 2.082 27 M HA -0.268 4.212 4.480 -0.000 0.000 0.258 27 M C 1.915 178.253 176.300 0.063 0.000 1.069 27 M CA 2.007 57.343 55.300 0.060 0.000 1.102 27 M CB -0.397 32.217 32.600 0.024 0.000 1.336 27 M HN 0.295 nan 8.290 nan 0.000 0.404 28 R N -0.747 119.774 120.500 0.035 0.000 2.241 28 R HA -0.073 4.267 4.340 -0.000 0.000 0.224 28 R C 1.840 178.147 176.300 0.011 0.000 1.101 28 R CA 1.556 57.662 56.100 0.010 0.000 0.995 28 R CB -0.440 29.864 30.300 0.006 0.000 0.870 28 R HN 0.479 nan 8.270 nan 0.000 0.463 29 T N -0.051 114.524 114.554 0.035 0.000 2.937 29 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 29 T C 1.065 175.743 174.700 -0.036 0.000 1.051 29 T CA 0.815 62.911 62.100 -0.007 0.000 1.141 29 T CB -0.050 68.810 68.868 -0.013 0.000 0.879 29 T HN 0.116 nan 8.240 nan 0.000 0.459 30 F N 0.457 120.390 119.950 -0.029 0.000 2.780 30 F HA 0.328 4.855 4.527 -0.000 0.000 0.299 30 F C 1.746 177.534 175.800 -0.021 0.000 1.146 30 F CA 0.238 58.222 58.000 -0.027 0.000 1.428 30 F CB -0.110 38.867 39.000 -0.039 0.000 1.115 30 F HN 0.135 nan 8.300 nan 0.000 0.583 31 I N -0.411 120.227 120.570 0.114 0.000 2.296 31 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 31 I C 1.803 177.980 176.117 0.101 0.000 1.087 31 I CA 0.973 62.317 61.300 0.074 0.000 1.393 31 I CB -0.254 37.721 38.000 -0.041 0.000 1.093 31 I HN -0.116 nan 8.210 nan 0.000 0.421 32 K N 0.837 121.267 120.400 0.049 0.000 2.555 32 K HA -0.109 4.211 4.320 -0.000 0.000 0.193 32 K C 1.746 178.363 176.600 0.028 0.000 1.032 32 K CA 0.360 56.682 56.287 0.058 0.000 1.004 32 K CB 0.054 32.551 32.500 -0.004 0.000 0.804 32 K HN 0.221 nan 8.250 nan 0.000 0.496 33 K N 0.664 121.058 120.400 -0.009 0.000 2.167 33 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 33 K C 1.717 178.328 176.600 0.019 0.000 1.052 33 K CA 0.656 56.904 56.287 -0.064 0.000 0.956 33 K CB 0.390 32.759 32.500 -0.219 0.000 0.735 33 K HN -0.081 nan 8.250 nan 0.000 0.451 34 V N -0.236 119.728 119.914 0.083 0.000 2.436 34 V HA -0.140 3.980 4.120 -0.000 0.000 0.240 34 V C 1.822 177.972 176.094 0.093 0.000 1.040 34 V CA 1.084 63.445 62.300 0.102 0.000 1.052 34 V CB -0.569 31.345 31.823 0.153 0.000 0.707 34 V HN 0.260 nan 8.190 nan 0.000 0.469 35 Y N 1.318 121.637 120.300 0.030 0.000 2.114 35 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 35 Y C 2.507 178.412 175.900 0.009 0.000 1.143 35 Y CA 1.784 59.897 58.100 0.022 0.000 1.135 35 Y CB -0.205 38.262 38.460 0.011 0.000 0.980 35 Y HN 0.192 nan 8.280 nan 0.000 0.499 36 A N -0.319 122.647 122.820 0.243 0.000 2.121 36 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 36 A C 1.805 179.437 177.584 0.079 0.000 1.154 36 A CA 1.074 53.195 52.037 0.140 0.000 0.679 36 A CB -0.960 18.080 19.000 0.068 0.000 0.795 36 A HN 0.433 nan 8.150 nan 0.000 0.458 37 A N -0.782 122.075 122.820 0.061 0.000 2.503 37 A HA 0.546 4.866 4.320 -0.000 0.000 0.263 37 A C 1.086 178.678 177.584 0.013 0.000 1.360 37 A CA 0.122 52.175 52.037 0.028 0.000 0.969 37 A CB -0.543 18.469 19.000 0.020 0.000 1.000 37 A HN 0.473 nan 8.150 nan 0.000 0.530 38 I N -2.516 118.064 120.570 0.017 0.000 4.607 38 I HA 0.029 4.199 4.170 -0.000 0.000 0.324 38 I C 1.809 177.933 176.117 0.012 0.000 1.279 38 I CA 0.125 61.420 61.300 -0.009 0.000 1.286 38 I CB 0.052 38.013 38.000 -0.065 0.000 1.265 38 I HN 0.260 nan 8.210 nan 0.000 0.446 39 E N 2.042 122.267 120.200 0.043 0.000 2.097 39 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 39 E C 2.318 178.931 176.600 0.023 0.000 1.000 39 E CA 1.657 58.082 56.400 0.043 0.000 0.804 39 E CB -0.081 29.652 29.700 0.056 0.000 0.740 39 E HN 0.515 nan 8.360 nan 0.000 0.454 40 A N 0.486 123.317 122.820 0.018 0.000 1.865 40 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 40 A C 1.810 179.397 177.584 0.005 0.000 1.191 40 A CA 1.752 53.795 52.037 0.010 0.000 0.623 40 A CB -0.628 18.377 19.000 0.008 0.000 0.826 40 A HN 0.418 nan 8.150 nan 0.000 0.444 41 G N -0.732 108.069 108.800 0.002 0.000 2.455 41 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.169 41 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.169 41 G C -0.781 174.115 174.900 -0.007 0.000 1.074 41 G CA 0.095 45.193 45.100 -0.005 0.000 0.796 41 G HN 0.315 nan 8.290 nan 0.000 0.489 42 D N 1.230 121.626 120.400 -0.007 0.000 2.551 42 D HA 0.381 5.021 4.640 -0.000 0.000 0.223 42 D C 1.686 177.979 176.300 -0.012 0.000 1.144 42 D CA -0.084 53.912 54.000 -0.007 0.000 1.025 42 D CB 0.292 41.091 40.800 -0.002 0.000 1.085 42 D HN 0.576 nan 8.370 nan 0.000 0.506 43 K N 1.457 121.849 120.400 -0.014 0.000 2.227 43 K HA -0.333 3.987 4.320 -0.000 0.000 0.199 43 K C 0.811 177.396 176.600 -0.025 0.000 0.720 43 K CA 2.226 58.502 56.287 -0.019 0.000 1.122 43 K CB -0.505 31.986 32.500 -0.014 0.000 0.940 43 K HN 0.377 nan 8.250 nan 0.000 0.659 44 A N -1.077 121.732 122.820 -0.019 0.000 2.663 44 A HA 0.623 4.943 4.320 -0.000 0.000 0.273 44 A C 0.758 178.339 177.584 -0.005 0.000 0.932 44 A CA 0.346 52.371 52.037 -0.021 0.000 1.055 44 A CB 0.734 19.720 19.000 -0.023 0.000 1.206 44 A HN 0.412 nan 8.150 nan 0.000 0.485 45 A N -0.533 122.287 122.820 0.000 0.000 2.178 45 A HA 0.466 4.786 4.320 -0.000 0.000 0.211 45 A C 1.993 179.592 177.584 0.024 0.000 1.157 45 A CA 1.287 53.331 52.037 0.013 0.000 0.780 45 A CB -0.217 18.789 19.000 0.010 0.000 0.828 45 A HN 1.181 nan 8.150 nan 0.000 0.476 46 A N -1.282 121.546 122.820 0.013 0.000 2.067 46 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 46 A C 1.892 179.512 177.584 0.059 0.000 1.156 46 A CA 1.089 53.142 52.037 0.027 0.000 0.683 46 A CB -0.233 18.759 19.000 -0.014 0.000 0.808 46 A HN 0.354 nan 8.150 nan 0.000 0.455 47 Q N -0.280 119.538 119.800 0.029 0.000 2.466 47 Q HA 0.016 4.356 4.340 -0.000 0.000 0.210 47 Q C 1.381 177.450 176.000 0.115 0.000 0.961 47 Q CA 0.816 56.647 55.803 0.046 0.000 0.953 47 Q CB 0.002 28.733 28.738 -0.013 0.000 1.011 47 Q HN 0.795 nan 8.270 nan 0.000 0.516 48 K N -1.796 118.668 120.400 0.105 0.000 2.399 48 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 48 K C 1.411 178.080 176.600 0.115 0.000 1.117 48 K CA 0.675 57.020 56.287 0.097 0.000 0.965 48 K CB 0.374 32.911 32.500 0.062 0.000 0.983 48 K HN 0.028 nan 8.250 nan 0.000 0.531 49 A N 0.308 123.208 122.820 0.132 0.000 2.147 49 A HA 0.064 4.384 4.320 -0.000 0.000 0.211 49 A C 1.627 179.319 177.584 0.179 0.000 1.160 49 A CA 0.005 52.131 52.037 0.149 0.000 0.781 49 A CB -0.452 18.620 19.000 0.121 0.000 0.842 49 A HN 0.444 nan 8.150 nan 0.000 0.475 50 F N 2.104 122.081 119.950 0.045 0.000 2.113 50 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 50 F C 1.628 177.444 175.800 0.027 0.000 1.103 50 F CA 2.094 60.114 58.000 0.034 0.000 1.248 50 F CB -0.306 38.699 39.000 0.008 0.000 0.999 50 F HN 0.252 nan 8.300 nan 0.000 0.475 51 N N 0.562 119.283 118.700 0.035 0.000 2.289 51 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 51 N C 1.598 177.023 175.510 -0.141 0.000 1.016 51 N CA 1.334 54.329 53.050 -0.092 0.000 0.872 51 N CB -0.456 38.065 38.487 0.056 0.000 0.973 51 N HN 0.441 nan 8.380 nan 0.000 0.433 52 E N 0.447 120.612 120.200 -0.059 0.000 2.106 52 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 52 E C 1.697 178.171 176.600 -0.210 0.000 0.984 52 E CA 1.058 57.423 56.400 -0.057 0.000 0.806 52 E CB -0.010 29.782 29.700 0.152 0.000 0.750 52 E HN 0.594 nan 8.360 nan 0.000 0.458 53 M N -1.276 118.219 119.600 -0.176 0.000 2.465 53 M HA 0.208 4.688 4.480 -0.000 0.000 0.249 53 M C 1.935 178.054 176.300 -0.300 0.000 1.130 53 M CA 0.692 55.867 55.300 -0.207 0.000 1.067 53 M CB 0.239 32.833 32.600 -0.010 0.000 1.394 53 M HN -0.068 nan 8.290 nan 0.000 0.483 54 Q N 1.836 121.362 119.800 -0.456 0.000 2.112 54 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 54 Q C -0.697 175.154 176.000 -0.249 0.000 0.987 54 Q CA 2.261 57.792 55.803 -0.453 0.000 0.858 54 Q CB -0.973 27.431 28.738 -0.558 0.000 0.905 54 Q HN 0.437 nan 8.270 nan 0.000 0.420 55 P HA -0.126 nan 4.420 nan 0.000 0.216 55 P C 1.214 178.414 177.300 -0.168 0.000 1.153 55 P CA 1.139 64.136 63.100 -0.171 0.000 0.844 55 P CB -0.207 31.390 31.700 -0.172 0.000 0.787 56 I N -0.691 119.749 120.570 -0.217 0.000 2.530 56 I HA -0.174 3.996 4.170 -0.000 0.000 0.257 56 I C 2.259 178.307 176.117 -0.115 0.000 1.179 56 I CA 1.104 62.287 61.300 -0.195 0.000 1.440 56 I CB -0.316 37.514 38.000 -0.283 0.000 1.087 56 I HN -0.159 nan 8.210 nan 0.000 0.440 57 V N -0.291 119.563 119.914 -0.100 0.000 2.436 57 V HA -0.127 3.993 4.120 -0.000 0.000 0.240 57 V C 1.974 178.044 176.094 -0.040 0.000 1.040 57 V CA 1.279 63.556 62.300 -0.039 0.000 1.052 57 V CB -0.478 31.343 31.823 -0.003 0.000 0.707 57 V HN 0.253 nan 8.190 nan 0.000 0.469 58 D N 0.241 120.605 120.400 -0.059 0.000 2.149 58 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 58 D C 2.200 178.455 176.300 -0.076 0.000 0.990 58 D CA 1.457 55.424 54.000 -0.054 0.000 0.839 58 D CB -0.134 40.632 40.800 -0.056 0.000 0.948 58 D HN 0.342 nan 8.370 nan 0.000 0.460 59 R N 0.497 120.947 120.500 -0.084 0.000 2.070 59 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 59 R C 1.872 178.111 176.300 -0.101 0.000 1.147 59 R CA 1.064 57.111 56.100 -0.089 0.000 0.924 59 R CB -0.109 30.140 30.300 -0.085 0.000 0.827 59 R HN 0.010 nan 8.270 nan 0.000 0.431 60 Q N 0.337 120.089 119.800 -0.080 0.000 2.449 60 Q HA -0.121 4.219 4.340 -0.000 0.000 0.214 60 Q C 1.607 177.548 176.000 -0.097 0.000 0.986 60 Q CA 1.259 57.024 55.803 -0.064 0.000 0.893 60 Q CB -0.225 28.494 28.738 -0.031 0.000 0.940 60 Q HN 0.465 nan 8.270 nan 0.000 0.477 61 A N 1.188 123.931 122.820 -0.129 0.000 1.909 61 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 61 A C 2.251 179.472 177.584 -0.604 0.000 1.392 61 A CA 1.265 53.184 52.037 -0.196 0.000 0.599 61 A CB -1.191 17.757 19.000 -0.086 0.000 1.029 61 A HN 0.317 nan 8.150 nan 0.000 0.480 62 A N -0.981 121.561 122.820 -0.464 0.000 2.104 62 A HA -0.157 4.163 4.320 -0.000 0.000 0.223 62 A C 1.483 178.736 177.584 -0.551 0.000 1.164 62 A CA 2.298 54.017 52.037 -0.530 0.000 0.659 62 A CB -0.425 18.484 19.000 -0.151 0.000 0.808 62 A HN 0.368 nan 8.150 nan 0.000 0.465 63 K N -0.197 119.977 120.400 -0.377 0.000 2.360 63 K HA 0.462 4.782 4.320 -0.000 0.000 0.235 63 K C 0.947 177.485 176.600 -0.104 0.000 1.077 63 K CA 0.455 56.644 56.287 -0.164 0.000 1.035 63 K CB -0.623 31.835 32.500 -0.071 0.000 1.623 63 K HN 0.644 nan 8.250 nan 0.000 0.462 64 G N 3.244 112.037 108.800 -0.011 0.000 2.602 64 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.310 64 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.310 64 G C 0.572 175.547 174.900 0.124 0.000 1.183 64 G CA 0.139 45.325 45.100 0.144 0.000 0.979 64 G HN 0.592 nan 8.290 nan 0.000 0.545 65 L N -0.466 120.817 121.223 0.100 0.000 4.905 65 L HA -0.382 3.958 4.340 -0.000 0.000 0.053 65 L C 2.759 179.690 176.870 0.103 0.000 2.499 65 L CA 2.779 57.673 54.840 0.091 0.000 1.854 65 L CB -1.269 40.829 42.059 0.065 0.000 2.563 65 L HN 1.108 nan 8.230 nan 0.000 0.802 66 I N -3.226 117.395 120.570 0.084 0.000 2.361 66 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 66 I C 1.646 177.850 176.117 0.144 0.000 1.133 66 I CA 1.084 62.442 61.300 0.096 0.000 1.413 66 I CB -0.403 37.651 38.000 0.089 0.000 1.073 66 I HN 0.573 nan 8.210 nan 0.000 0.424 67 H N 1.837 120.924 119.070 0.028 0.000 1.452 67 H HA -0.303 4.253 4.556 -0.000 0.000 0.090 67 H C 0.985 176.321 175.328 0.013 0.000 2.652 67 H CA 1.706 57.766 56.048 0.019 0.000 1.901 67 H CB -0.397 29.374 29.762 0.015 0.000 2.257 67 H HN 0.508 nan 8.280 nan 0.000 0.961 68 K N -1.264 119.360 120.400 0.373 0.000 2.020 68 K HA -0.261 4.059 4.320 -0.000 0.000 0.142 68 K C 1.005 177.669 176.600 0.106 0.000 1.458 68 K CA 2.155 58.533 56.287 0.152 0.000 0.544 68 K CB -1.205 31.330 32.500 0.059 0.000 0.566 68 K HN 0.868 nan 8.250 nan 0.000 0.927 69 N N 0.545 119.276 118.700 0.052 0.000 2.401 69 N HA 0.131 4.871 4.740 -0.000 0.000 0.264 69 N C 0.674 176.181 175.510 -0.006 0.000 1.238 69 N CA -0.165 52.902 53.050 0.028 0.000 0.889 69 N CB 0.787 39.285 38.487 0.018 0.000 1.196 69 N HN 0.299 nan 8.380 nan 0.000 0.511 70 K N 1.783 122.179 120.400 -0.006 0.000 2.057 70 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 70 K C 2.067 178.609 176.600 -0.097 0.000 1.049 70 K CA 1.630 57.869 56.287 -0.081 0.000 0.931 70 K CB -0.289 32.205 32.500 -0.010 0.000 0.714 70 K HN 0.279 nan 8.250 nan 0.000 0.440 71 A N 0.864 123.708 122.820 0.039 0.000 1.873 71 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 71 A C 2.341 179.983 177.584 0.097 0.000 1.193 71 A CA 2.359 54.461 52.037 0.108 0.000 0.629 71 A CB -1.434 17.610 19.000 0.073 0.000 0.826 71 A HN 0.472 nan 8.150 nan 0.000 0.447 72 A N 1.050 123.901 122.820 0.051 0.000 1.877 72 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 72 A C 1.910 179.531 177.584 0.061 0.000 1.301 72 A CA 2.839 54.907 52.037 0.053 0.000 0.699 72 A CB -0.809 18.207 19.000 0.027 0.000 0.844 72 A HN 0.773 nan 8.150 nan 0.000 0.464 73 R N -1.138 119.364 120.500 0.002 0.000 2.526 73 R HA 0.113 4.453 4.340 -0.000 0.000 0.223 73 R C 0.955 177.279 176.300 0.040 0.000 1.250 73 R CA 1.248 57.352 56.100 0.006 0.000 1.227 73 R CB -0.653 29.627 30.300 -0.033 0.000 1.109 73 R HN 0.682 nan 8.270 nan 0.000 0.499 74 H N 0.275 119.408 119.070 0.106 0.000 2.426 74 H HA 0.274 4.830 4.556 0.000 0.000 0.286 74 H C 0.944 176.382 175.328 0.183 0.000 0.990 74 H CA 0.619 56.751 56.048 0.140 0.000 1.237 74 H CB 0.376 30.209 29.762 0.118 0.000 1.466 74 H HN 0.158 nan 8.280 nan 0.000 0.525 75 K N 0.697 121.292 120.400 0.326 0.000 2.103 75 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 75 K C 2.119 178.869 176.600 0.250 0.000 1.052 75 K CA 0.963 57.487 56.287 0.394 0.000 0.945 75 K CB 0.259 32.955 32.500 0.326 0.000 0.722 75 K HN 0.120 nan 8.250 nan 0.000 0.443 76 A N 2.785 125.700 122.820 0.159 0.000 1.821 76 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 76 A C 1.442 179.055 177.584 0.049 0.000 1.214 76 A CA 1.685 53.770 52.037 0.079 0.000 0.608 76 A CB -0.778 18.261 19.000 0.064 0.000 0.862 76 A HN 0.461 nan 8.150 nan 0.000 0.448 77 N N 0.389 119.135 118.700 0.077 0.000 2.523 77 N HA 0.042 4.782 4.740 -0.000 0.000 0.208 77 N C 0.576 176.117 175.510 0.051 0.000 1.313 77 N CA 0.464 53.553 53.050 0.065 0.000 0.853 77 N CB -0.009 38.535 38.487 0.096 0.000 1.090 77 N HN 0.552 nan 8.380 nan 0.000 0.463 78 L N -1.532 119.703 121.223 0.019 0.000 2.694 78 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 78 L C 1.402 178.160 176.870 -0.187 0.000 1.048 78 L CA 0.307 55.099 54.840 -0.080 0.000 0.887 78 L CB 0.015 42.114 42.059 0.067 0.000 1.265 78 L HN 0.042 nan 8.230 nan 0.000 0.492 79 T N 0.236 114.663 114.554 -0.213 0.000 2.737 79 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 79 T C 1.679 176.253 174.700 -0.210 0.000 1.038 79 T CA 1.353 63.242 62.100 -0.351 0.000 1.144 79 T CB -0.116 68.547 68.868 -0.341 0.000 0.866 79 T HN 0.396 nan 8.240 nan 0.000 0.434 80 A N 0.875 123.620 122.820 -0.125 0.000 2.172 80 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 80 A C 1.723 179.255 177.584 -0.087 0.000 1.154 80 A CA 0.797 52.782 52.037 -0.087 0.000 0.701 80 A CB -0.341 18.630 19.000 -0.048 0.000 0.789 80 A HN 0.498 nan 8.150 nan 0.000 0.465 81 Q N -0.366 119.365 119.800 -0.114 0.000 2.296 81 Q HA 0.385 4.725 4.340 -0.000 0.000 0.273 81 Q C 0.333 176.245 176.000 -0.147 0.000 0.900 81 Q CA 0.064 55.793 55.803 -0.122 0.000 0.993 81 Q CB -0.088 28.558 28.738 -0.153 0.000 1.132 81 Q HN 0.917 nan 8.270 nan 0.000 0.439 82 I N -6.198 114.292 120.570 -0.134 0.000 5.306 82 I HA 0.068 4.238 4.170 -0.000 0.000 0.380 82 I C 1.328 177.384 176.117 -0.102 0.000 1.103 82 I CA -0.229 60.999 61.300 -0.120 0.000 1.600 82 I CB -0.161 37.751 38.000 -0.147 0.000 2.138 82 I HN -0.044 nan 8.210 nan 0.000 0.707 83 N N 2.830 121.465 118.700 -0.109 0.000 2.430 83 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 83 N C 1.450 176.924 175.510 -0.060 0.000 1.032 83 N CA 1.462 54.461 53.050 -0.085 0.000 0.893 83 N CB -0.064 38.373 38.487 -0.084 0.000 0.957 83 N HN 0.439 nan 8.380 nan 0.000 0.442 84 K N -0.662 119.703 120.400 -0.058 0.000 2.379 84 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 84 K C 0.695 177.273 176.600 -0.037 0.000 1.031 84 K CA 0.213 56.475 56.287 -0.041 0.000 1.037 84 K CB 0.530 33.008 32.500 -0.037 0.000 0.824 84 K HN 0.192 nan 8.250 nan 0.000 0.516 85 L N 0.243 121.439 121.223 -0.044 0.000 3.014 85 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 85 L C -0.220 176.629 176.870 -0.035 0.000 1.207 85 L CA -0.394 54.425 54.840 -0.036 0.000 1.017 85 L CB 0.972 43.009 42.059 -0.036 0.000 1.360 85 L HN 0.001 nan 8.230 nan 0.000 0.560 86 A N 0.000 122.797 122.820 -0.039 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 86 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486