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 3m05_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXATKLVIAI VQDKDANYLS DQFIDQNVRA TKLSTTGGFL QSGNTTFXIG DATA SEQUENCE IEEERVPEVL EIIKKASHTR EEFXTPSXXX XXXXXXXXXY PIKVQVGGAT DATA SEQUENCE VLVLPVDQFE RF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.002 0.000 1.274 0 A CA 0.000 52.044 52.037 0.011 0.000 0.836 0 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 T N 0.320 114.822 114.554 -0.087 0.000 2.925 3 T HA 0.840 5.190 4.350 0.000 0.000 0.285 3 T C -0.341 174.310 174.700 -0.081 0.000 1.021 3 T CA -0.644 61.375 62.100 -0.136 0.000 1.042 3 T CB 1.484 70.187 68.868 -0.274 0.000 1.037 3 T HN 0.611 nan 8.240 nan 0.000 0.481 4 K N 0.938 121.285 120.400 -0.088 0.000 2.352 4 K HA 0.663 4.983 4.320 0.000 0.000 0.240 4 K C -1.367 175.202 176.600 -0.052 0.000 1.017 4 K CA -1.035 55.221 56.287 -0.052 0.000 0.851 4 K CB 2.198 34.671 32.500 -0.045 0.000 1.261 4 K HN 0.580 nan 8.250 nan 0.000 0.451 5 L N 0.960 122.168 121.223 -0.025 0.000 2.349 5 L HA 0.370 4.710 4.340 0.000 0.000 0.278 5 L C -1.006 175.855 176.870 -0.014 0.000 0.996 5 L CA -0.769 54.060 54.840 -0.017 0.000 0.825 5 L CB 1.693 43.756 42.059 0.007 0.000 1.243 5 L HN 0.404 nan 8.230 nan 0.000 0.412 6 V N 6.222 126.122 119.914 -0.024 0.000 2.427 6 V HA 0.630 4.750 4.120 0.000 0.000 0.286 6 V C -0.397 175.709 176.094 0.021 0.000 1.034 6 V CA -0.328 61.968 62.300 -0.005 0.000 0.893 6 V CB 1.404 33.218 31.823 -0.016 0.000 0.982 6 V HN 0.712 nan 8.190 nan 0.000 0.452 7 I N 6.441 127.036 120.570 0.043 0.000 2.362 7 I HA 0.740 4.910 4.170 0.000 0.000 0.289 7 I C 0.221 176.397 176.117 0.099 0.000 0.994 7 I CA -0.584 60.759 61.300 0.072 0.000 1.158 7 I CB 1.650 39.682 38.000 0.053 0.000 1.315 7 I HN 0.838 nan 8.210 nan 0.000 0.451 8 A N 7.638 130.557 122.820 0.164 0.000 2.335 8 A HA 0.810 5.130 4.320 0.000 0.000 0.304 8 A C -0.822 176.893 177.584 0.219 0.000 1.118 8 A CA -0.412 51.735 52.037 0.184 0.000 0.757 8 A CB 0.663 19.788 19.000 0.209 0.000 1.188 8 A HN 0.599 nan 8.150 nan 0.000 0.460 9 I N 2.223 122.882 120.570 0.147 0.000 2.359 9 I HA 0.637 4.807 4.170 0.000 0.000 0.294 9 I C -0.080 176.112 176.117 0.125 0.000 0.987 9 I CA -0.412 60.964 61.300 0.127 0.000 1.225 9 I CB 1.733 39.780 38.000 0.078 0.000 1.366 9 I HN 0.347 nan 8.210 nan 0.000 0.466 10 V N 4.581 124.574 119.914 0.133 0.000 3.178 10 V HA 0.316 4.436 4.120 0.000 0.000 0.302 10 V C -0.863 175.289 176.094 0.096 0.000 1.262 10 V CA -0.850 61.529 62.300 0.131 0.000 1.030 10 V CB 2.761 34.716 31.823 0.221 0.000 1.074 10 V HN 0.595 nan 8.190 nan 0.000 0.438 11 Q N 1.485 121.327 119.800 0.069 0.000 2.304 11 Q HA 0.140 4.480 4.340 0.000 0.000 0.260 11 Q C 0.305 176.337 176.000 0.054 0.000 0.965 11 Q CA -0.209 55.622 55.803 0.046 0.000 0.898 11 Q CB 1.041 29.791 28.738 0.021 0.000 1.196 11 Q HN 0.665 nan 8.270 nan 0.000 0.402 12 D N 2.795 123.218 120.400 0.039 0.000 2.170 12 D HA -0.237 4.403 4.640 0.000 0.000 0.193 12 D C 1.592 177.917 176.300 0.041 0.000 1.004 12 D CA 1.802 55.824 54.000 0.036 0.000 0.860 12 D CB 0.232 41.044 40.800 0.019 0.000 0.931 12 D HN 0.581 nan 8.370 nan 0.000 0.448 13 K N 0.359 120.775 120.400 0.028 0.000 2.074 13 K HA -0.149 4.171 4.320 0.000 0.000 0.209 13 K C 1.101 177.718 176.600 0.030 0.000 1.048 13 K CA 1.470 57.769 56.287 0.019 0.000 0.926 13 K CB -0.136 32.364 32.500 -0.001 0.000 0.713 13 K HN 0.096 nan 8.250 nan 0.000 0.444 14 D N 0.623 121.046 120.400 0.039 0.000 2.339 14 D HA 0.101 4.741 4.640 0.000 0.000 0.217 14 D C 1.671 178.038 176.300 0.111 0.000 1.050 14 D CA 0.616 54.651 54.000 0.059 0.000 0.856 14 D CB 0.279 41.095 40.800 0.026 0.000 0.922 14 D HN 0.336 nan 8.370 nan 0.000 0.518 15 A N 1.019 123.922 122.820 0.139 0.000 1.969 15 A HA -0.175 4.146 4.320 0.000 0.000 0.218 15 A C 2.023 179.732 177.584 0.208 0.000 1.169 15 A CA 0.998 53.183 52.037 0.246 0.000 0.635 15 A CB -0.228 18.905 19.000 0.221 0.000 0.810 15 A HN 0.058 nan 8.150 nan 0.000 0.445 16 N N -0.953 117.830 118.700 0.138 0.000 2.028 16 N HA -0.179 4.561 4.740 0.000 0.000 0.194 16 N C 1.613 177.188 175.510 0.108 0.000 1.050 16 N CA 1.788 54.908 53.050 0.118 0.000 0.848 16 N CB -0.790 37.752 38.487 0.092 0.000 1.038 16 N HN 0.570 nan 8.380 nan 0.000 0.423 17 Y N 1.798 122.083 120.300 -0.025 0.000 2.081 17 Y HA -0.180 4.370 4.550 0.000 0.000 0.280 17 Y C 2.375 178.188 175.900 -0.144 0.000 1.163 17 Y CA 1.438 59.497 58.100 -0.068 0.000 1.135 17 Y CB -0.748 37.668 38.460 -0.073 0.000 0.970 17 Y HN 0.082 nan 8.280 nan 0.000 0.498 18 L N -0.281 120.790 121.223 -0.252 0.000 1.971 18 L HA -0.316 4.024 4.340 0.000 0.000 0.215 18 L C 2.803 179.227 176.870 -0.742 0.000 1.072 18 L CA 2.372 56.829 54.840 -0.637 0.000 0.758 18 L CB -0.961 40.750 42.059 -0.580 0.000 0.889 18 L HN 0.545 nan 8.230 nan 0.000 0.433 19 S N -0.868 114.637 115.700 -0.326 0.000 2.380 19 S HA -0.272 4.198 4.470 0.000 0.000 0.229 19 S C 1.570 176.142 174.600 -0.047 0.000 1.043 19 S CA 1.763 59.952 58.200 -0.018 0.000 1.038 19 S CB -0.681 62.714 63.200 0.325 0.000 0.872 19 S HN 0.466 nan 8.310 nan 0.000 0.456 20 D N 1.196 121.529 120.400 -0.112 0.000 2.117 20 D HA -0.060 4.580 4.640 0.000 0.000 0.197 20 D C 2.400 178.593 176.300 -0.178 0.000 0.987 20 D CA 1.168 55.107 54.000 -0.101 0.000 0.829 20 D CB -0.451 40.297 40.800 -0.087 0.000 0.961 20 D HN 0.374 nan 8.370 nan 0.000 0.460 21 Q N -0.121 119.445 119.800 -0.391 0.000 2.077 21 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 21 Q C 2.431 178.320 176.000 -0.184 0.000 0.989 21 Q CA 0.984 56.543 55.803 -0.407 0.000 0.853 21 Q CB -0.731 27.589 28.738 -0.697 0.000 0.907 21 Q HN 0.473 nan 8.270 nan 0.000 0.418 22 F N 0.276 120.106 119.950 -0.200 0.000 2.154 22 F HA -0.241 4.286 4.527 0.000 0.000 0.301 22 F C 2.290 178.036 175.800 -0.090 0.000 1.087 22 F CA 0.432 58.343 58.000 -0.148 0.000 1.274 22 F CB -0.119 38.786 39.000 -0.158 0.000 1.009 22 F HN 0.070 nan 8.300 nan 0.000 0.485 23 I N -0.244 120.402 120.570 0.126 0.000 2.235 23 I HA -0.242 3.928 4.170 0.000 0.000 0.241 23 I C 1.564 177.700 176.117 0.032 0.000 1.085 23 I CA 1.141 62.483 61.300 0.070 0.000 1.378 23 I CB -0.593 37.441 38.000 0.057 0.000 1.076 23 I HN -0.050 nan 8.210 nan 0.000 0.415 24 D N 0.689 121.090 120.400 0.002 0.000 2.384 24 D HA -0.137 4.503 4.640 0.000 0.000 0.222 24 D C 1.543 177.841 176.300 -0.003 0.000 0.976 24 D CA 0.930 54.925 54.000 -0.008 0.000 0.915 24 D CB -0.060 40.722 40.800 -0.029 0.000 0.896 24 D HN 0.417 nan 8.370 nan 0.000 0.523 25 Q N -0.324 119.483 119.800 0.011 0.000 2.135 25 Q HA 0.084 4.424 4.340 0.000 0.000 0.222 25 Q C -0.194 175.819 176.000 0.022 0.000 0.808 25 Q CA -0.178 55.634 55.803 0.016 0.000 1.049 25 Q CB 0.690 29.440 28.738 0.020 0.000 1.168 25 Q HN 0.054 nan 8.270 nan 0.000 0.483 26 N N 0.399 119.112 118.700 0.022 0.000 2.780 26 N HA -0.138 4.602 4.740 0.000 0.000 0.248 26 N C -1.592 173.910 175.510 -0.014 0.000 1.102 26 N CA 0.340 53.393 53.050 0.005 0.000 0.697 26 N CB -1.286 37.200 38.487 -0.003 0.000 1.028 26 N HN 0.031 nan 8.380 nan 0.000 0.554 27 V N 2.386 122.295 119.914 -0.009 0.000 2.334 27 V HA 0.359 4.480 4.120 0.000 0.000 0.281 27 V C 0.748 176.764 176.094 -0.131 0.000 1.016 27 V CA -0.704 61.534 62.300 -0.103 0.000 0.832 27 V CB 1.487 33.207 31.823 -0.171 0.000 0.999 27 V HN 0.097 nan 8.190 nan 0.000 0.439 28 R N 3.921 124.351 120.500 -0.117 0.000 2.441 28 R HA 0.522 4.862 4.340 0.000 0.000 0.300 28 R C 0.123 176.351 176.300 -0.120 0.000 1.284 28 R CA 0.051 56.109 56.100 -0.071 0.000 1.069 28 R CB 0.698 30.985 30.300 -0.021 0.000 1.087 28 R HN 0.741 nan 8.270 nan 0.000 0.519 29 A N 1.985 124.731 122.820 -0.123 0.000 2.306 29 A HA 0.491 4.811 4.320 0.000 0.000 0.330 29 A C 0.097 177.742 177.584 0.101 0.000 1.146 29 A CA -0.523 51.465 52.037 -0.081 0.000 0.827 29 A CB 1.639 20.524 19.000 -0.193 0.000 1.178 29 A HN 0.504 nan 8.150 nan 0.000 0.490 30 T N 0.430 115.056 114.554 0.120 0.000 2.841 30 T HA 0.563 4.913 4.350 0.000 0.000 0.283 30 T C -0.706 174.021 174.700 0.045 0.000 1.000 30 T CA -0.677 61.475 62.100 0.088 0.000 0.977 30 T CB 0.927 69.816 68.868 0.035 0.000 0.979 30 T HN 0.709 nan 8.240 nan 0.000 0.446 31 K N 4.293 124.653 120.400 -0.066 0.000 2.244 31 K HA 0.600 4.920 4.320 0.000 0.000 0.260 31 K C -1.419 175.037 176.600 -0.240 0.000 0.951 31 K CA -0.791 55.286 56.287 -0.350 0.000 0.826 31 K CB 0.918 33.142 32.500 -0.460 0.000 1.108 31 K HN 0.461 nan 8.250 nan 0.000 0.433 32 L N 1.376 122.442 121.223 -0.261 0.000 2.322 32 L HA 0.413 4.753 4.340 0.000 0.000 0.269 32 L C 0.068 176.845 176.870 -0.155 0.000 1.012 32 L CA -0.552 54.197 54.840 -0.151 0.000 0.815 32 L CB 1.697 43.698 42.059 -0.096 0.000 1.295 32 L HN 0.500 nan 8.230 nan 0.000 0.438 33 S N -0.203 115.439 115.700 -0.096 0.000 2.438 33 S HA 0.735 5.205 4.470 0.000 0.000 0.316 33 S C -0.253 174.318 174.600 -0.050 0.000 1.084 33 S CA -0.428 57.728 58.200 -0.073 0.000 1.107 33 S CB 0.056 63.224 63.200 -0.054 0.000 0.981 33 S HN 0.786 nan 8.310 nan 0.000 0.466 34 T N 0.881 115.410 114.554 -0.042 0.000 2.883 34 T HA 0.819 5.169 4.350 0.000 0.000 0.284 34 T C -0.070 174.622 174.700 -0.014 0.000 1.041 34 T CA -0.807 61.278 62.100 -0.024 0.000 1.007 34 T CB 1.375 70.232 68.868 -0.019 0.000 1.220 34 T HN 0.543 nan 8.240 nan 0.000 0.552 35 T N -2.744 111.805 114.554 -0.008 0.000 2.916 35 T HA 0.857 5.207 4.350 0.000 0.000 0.292 35 T C -0.075 174.626 174.700 0.002 0.000 1.055 35 T CA -0.296 61.802 62.100 -0.003 0.000 1.009 35 T CB 1.474 70.338 68.868 -0.007 0.000 1.118 35 T HN 1.485 nan 8.240 nan 0.000 0.497 36 G N -1.075 107.730 108.800 0.009 0.000 2.495 36 G HA2 0.780 4.740 3.960 0.000 0.000 0.294 36 G HA3 0.780 4.740 3.960 0.000 0.000 0.294 36 G C -0.068 174.850 174.900 0.030 0.000 1.397 36 G CA 0.033 45.142 45.100 0.016 0.000 0.790 36 G HN 2.099 nan 8.290 nan 0.000 0.486 37 G N -1.716 107.109 108.800 0.043 0.000 2.746 37 G HA2 0.177 4.137 3.960 0.000 0.000 0.685 37 G HA3 0.177 4.137 3.960 0.000 0.000 0.685 37 G C 0.569 175.530 174.900 0.103 0.000 1.350 37 G CA 0.395 45.545 45.100 0.082 0.000 0.837 37 G HN 1.691 nan 8.290 nan 0.000 0.564 38 F N -0.015 119.938 119.950 0.004 0.000 2.120 38 F HA -0.039 4.488 4.527 0.000 0.000 0.300 38 F C 2.484 178.285 175.800 0.003 0.000 1.095 38 F CA 2.286 60.288 58.000 0.003 0.000 1.249 38 F CB 0.044 39.045 39.000 0.003 0.000 0.995 38 F HN 0.287 nan 8.300 nan 0.000 0.480 39 L N -0.050 121.277 121.223 0.173 0.000 2.492 39 L HA 0.026 4.366 4.340 0.000 0.000 0.223 39 L C 1.105 177.981 176.870 0.010 0.000 1.132 39 L CA 0.970 55.862 54.840 0.087 0.000 0.850 39 L CB -1.571 40.556 42.059 0.114 0.000 0.966 39 L HN 0.343 nan 8.230 nan 0.000 0.454 40 Q N 0.132 119.933 119.800 0.003 0.000 2.478 40 Q HA -0.182 4.158 4.340 0.000 0.000 0.286 40 Q C 0.155 176.154 176.000 -0.001 0.000 1.299 40 Q CA 0.479 56.273 55.803 -0.014 0.000 0.826 40 Q CB -0.882 27.829 28.738 -0.045 0.000 1.199 40 Q HN 0.588 nan 8.270 nan 0.000 0.451 41 S N -1.724 113.985 115.700 0.015 0.000 2.666 41 S HA 0.769 5.239 4.470 0.000 0.000 0.279 41 S C 0.595 175.201 174.600 0.011 0.000 1.149 41 S CA -0.492 57.717 58.200 0.014 0.000 1.020 41 S CB 1.424 64.638 63.200 0.024 0.000 1.127 41 S HN 0.411 nan 8.310 nan 0.000 0.537 42 G N 0.544 109.349 108.800 0.009 0.000 2.338 42 G HA2 0.523 4.483 3.960 0.000 0.000 0.298 42 G HA3 0.523 4.483 3.960 0.000 0.000 0.298 42 G C -0.314 174.591 174.900 0.009 0.000 1.140 42 G CA -0.904 44.199 45.100 0.004 0.000 0.860 42 G HN 0.869 nan 8.290 nan 0.000 0.470 43 N N -0.419 118.284 118.700 0.006 0.000 3.379 43 N HA 0.733 5.473 4.740 0.000 0.000 0.350 43 N C -0.907 174.599 175.510 -0.007 0.000 1.553 43 N CA -0.754 52.303 53.050 0.012 0.000 0.712 43 N CB 2.089 40.590 38.487 0.025 0.000 1.880 43 N HN 0.530 nan 8.380 nan 0.000 0.648 44 T N -1.106 113.445 114.554 -0.004 0.000 2.912 44 T HA 0.436 4.786 4.350 0.000 0.000 0.299 44 T C -1.296 173.374 174.700 -0.050 0.000 1.052 44 T CA -0.399 61.658 62.100 -0.070 0.000 0.996 44 T CB 1.572 70.359 68.868 -0.135 0.000 1.070 44 T HN 0.488 nan 8.240 nan 0.000 0.465 45 T N 3.591 118.076 114.554 -0.116 0.000 2.895 45 T HA 0.715 5.065 4.350 0.000 0.000 0.283 45 T C -0.951 173.649 174.700 -0.168 0.000 1.014 45 T CA -0.317 61.760 62.100 -0.039 0.000 1.037 45 T CB 0.738 69.596 68.868 -0.017 0.000 1.006 45 T HN 0.530 nan 8.240 nan 0.000 0.468 49 G N 6.643 115.413 108.800 -0.050 0.000 2.350 49 G HA2 0.707 4.667 3.960 0.000 0.000 0.306 49 G HA3 0.707 4.667 3.960 0.000 0.000 0.306 49 G C -0.901 173.895 174.900 -0.173 0.000 1.094 49 G CA -0.203 44.866 45.100 -0.052 0.000 0.953 49 G HN 0.558 nan 8.290 nan 0.000 0.420 50 I N 0.731 121.178 120.570 -0.205 0.000 3.006 50 I HA 0.355 4.525 4.170 0.000 0.000 0.306 50 I C -0.458 175.528 176.117 -0.219 0.000 1.250 50 I CA -1.198 59.968 61.300 -0.224 0.000 0.996 50 I CB 2.375 40.273 38.000 -0.169 0.000 1.261 50 I HN 0.555 nan 8.210 nan 0.000 0.442 51 E N 5.087 125.162 120.200 -0.208 0.000 2.384 51 E HA -0.035 4.315 4.350 0.000 0.000 0.266 51 E C 0.318 176.851 176.600 -0.111 0.000 1.012 51 E CA -0.098 56.202 56.400 -0.167 0.000 0.901 51 E CB 1.069 30.683 29.700 -0.144 0.000 0.967 51 E HN 0.742 nan 8.360 nan 0.000 0.435 52 E N 2.260 122.406 120.200 -0.090 0.000 2.114 52 E HA -0.265 4.085 4.350 0.000 0.000 0.199 52 E C 1.370 177.939 176.600 -0.052 0.000 1.008 52 E CA 1.926 58.288 56.400 -0.063 0.000 0.810 52 E CB 0.161 29.832 29.700 -0.048 0.000 0.739 52 E HN 0.601 nan 8.360 nan 0.000 0.456 53 E N 0.189 120.358 120.200 -0.051 0.000 2.333 53 E HA -0.202 4.148 4.350 0.000 0.000 0.198 53 E C 1.695 178.271 176.600 -0.040 0.000 1.007 53 E CA 0.864 57.240 56.400 -0.040 0.000 0.845 53 E CB -0.209 29.469 29.700 -0.037 0.000 0.766 53 E HN 0.287 nan 8.360 nan 0.000 0.507 54 R N 0.381 120.851 120.500 -0.051 0.000 2.365 54 R HA 0.162 4.502 4.340 0.000 0.000 0.223 54 R C 2.068 178.342 176.300 -0.044 0.000 0.899 54 R CA 0.026 56.097 56.100 -0.048 0.000 1.059 54 R CB 0.383 30.645 30.300 -0.063 0.000 1.086 54 R HN -0.032 nan 8.270 nan 0.000 0.522 55 V N 2.018 121.905 119.914 -0.045 0.000 2.252 55 V HA -0.216 3.904 4.120 0.000 0.000 0.249 55 V C -0.938 175.145 176.094 -0.019 0.000 1.056 55 V CA 2.085 64.363 62.300 -0.036 0.000 1.022 55 V CB -1.028 30.776 31.823 -0.032 0.000 0.641 55 V HN 0.229 nan 8.190 nan 0.000 0.445 56 P HA -0.209 nan 4.420 nan 0.000 0.216 56 P C 1.679 178.978 177.300 -0.001 0.000 1.153 56 P CA 1.829 64.925 63.100 -0.006 0.000 0.858 56 P CB -0.013 31.682 31.700 -0.008 0.000 0.789 57 E N -0.149 120.048 120.200 -0.005 0.000 2.033 57 E HA -0.192 4.158 4.350 0.000 0.000 0.199 57 E C 1.851 178.461 176.600 0.018 0.000 1.011 57 E CA 1.745 58.145 56.400 0.002 0.000 0.815 57 E CB -0.595 29.101 29.700 -0.006 0.000 0.755 57 E HN -0.086 nan 8.360 nan 0.000 0.451 58 V N 1.615 121.538 119.914 0.015 0.000 2.380 58 V HA -0.297 3.823 4.120 0.000 0.000 0.251 58 V C 2.522 178.659 176.094 0.070 0.000 1.063 58 V CA 1.705 64.034 62.300 0.049 0.000 1.055 58 V CB -0.497 31.319 31.823 -0.011 0.000 0.657 58 V HN 0.378 nan 8.190 nan 0.000 0.455 59 L N -0.407 120.838 121.223 0.037 0.000 2.056 59 L HA -0.170 4.170 4.340 0.000 0.000 0.207 59 L C 2.639 179.531 176.870 0.037 0.000 1.078 59 L CA 1.725 56.588 54.840 0.039 0.000 0.749 59 L CB -0.590 41.483 42.059 0.024 0.000 0.901 59 L HN 0.363 nan 8.230 nan 0.000 0.433 60 E N 0.898 121.114 120.200 0.028 0.000 2.150 60 E HA -0.175 4.175 4.350 0.000 0.000 0.193 60 E C 2.068 178.682 176.600 0.023 0.000 0.985 60 E CA 1.098 57.511 56.400 0.022 0.000 0.814 60 E CB -0.141 29.567 29.700 0.013 0.000 0.752 60 E HN 0.425 nan 8.360 nan 0.000 0.466 61 I N 0.054 120.639 120.570 0.025 0.000 2.286 61 I HA -0.256 3.914 4.170 0.000 0.000 0.248 61 I C 2.171 178.255 176.117 -0.054 0.000 1.115 61 I CA 0.979 62.272 61.300 -0.012 0.000 1.392 61 I CB -0.389 37.629 38.000 0.030 0.000 1.065 61 I HN 0.134 nan 8.210 nan 0.000 0.418 62 I N 0.872 121.438 120.570 -0.007 0.000 2.162 62 I HA -0.265 3.905 4.170 0.000 0.000 0.238 62 I C 2.693 178.826 176.117 0.026 0.000 1.076 62 I CA 1.223 62.509 61.300 -0.023 0.000 1.353 62 I CB -0.438 37.585 38.000 0.039 0.000 1.063 62 I HN 0.146 nan 8.210 nan 0.000 0.408 63 K N 1.712 122.146 120.400 0.057 0.000 2.034 63 K HA -0.257 4.063 4.320 0.000 0.000 0.214 63 K C 2.144 178.859 176.600 0.192 0.000 1.051 63 K CA 1.889 58.236 56.287 0.100 0.000 0.931 63 K CB -0.037 32.499 32.500 0.060 0.000 0.715 63 K HN 0.165 nan 8.250 nan 0.000 0.446 64 K N -0.319 120.168 120.400 0.145 0.000 2.063 64 K HA -0.147 4.173 4.320 0.000 0.000 0.208 64 K C 2.138 178.891 176.600 0.255 0.000 1.048 64 K CA 1.411 57.823 56.287 0.208 0.000 0.928 64 K CB -0.199 32.371 32.500 0.116 0.000 0.713 64 K HN 0.297 nan 8.250 nan 0.000 0.442 65 A N 1.072 123.984 122.820 0.153 0.000 2.119 65 A HA -0.043 4.277 4.320 0.000 0.000 0.216 65 A C 1.624 179.234 177.584 0.043 0.000 1.152 65 A CA 1.425 53.571 52.037 0.181 0.000 0.708 65 A CB 0.017 19.028 19.000 0.018 0.000 0.805 65 A HN 0.370 nan 8.150 nan 0.000 0.460 66 S N -1.121 114.567 115.700 -0.020 0.000 2.976 66 S HA 0.090 4.560 4.470 0.000 0.000 0.252 66 S C 0.297 174.834 174.600 -0.106 0.000 0.940 66 S CA -0.145 58.004 58.200 -0.084 0.000 1.283 66 S CB -1.080 62.111 63.200 -0.015 0.000 1.194 66 S HN 0.744 nan 8.310 nan 0.000 0.662 67 H N 1.408 120.482 119.070 0.008 0.000 2.983 67 H HA 0.229 4.785 4.556 0.000 0.000 0.361 67 H C -0.514 174.811 175.328 -0.004 0.000 1.145 67 H CA 0.568 56.617 56.048 0.002 0.000 1.404 67 H CB -0.233 29.528 29.762 -0.003 0.000 1.356 67 H HN 0.048 nan 8.280 nan 0.000 0.612 68 T N 3.442 118.059 114.554 0.105 0.000 2.870 68 T HA 0.369 4.719 4.350 0.000 0.000 0.300 68 T C 0.456 175.220 174.700 0.108 0.000 0.989 68 T CA -0.357 61.771 62.100 0.047 0.000 1.139 68 T CB 0.215 69.110 68.868 0.045 0.000 0.920 68 T HN 0.586 nan 8.240 nan 0.000 0.537 69 R N 1.659 122.169 120.500 0.016 0.000 2.810 69 R HA 0.681 5.021 4.340 0.000 0.000 0.266 69 R C -1.123 175.153 176.300 -0.040 0.000 1.061 69 R CA -1.096 55.020 56.100 0.026 0.000 0.943 69 R CB 1.390 31.712 30.300 0.037 0.000 1.237 69 R HN 0.440 nan 8.270 nan 0.000 0.459 70 E N 0.264 120.422 120.200 -0.070 0.000 2.202 70 E HA 0.344 4.694 4.350 0.000 0.000 0.272 70 E C -1.018 175.471 176.600 -0.184 0.000 0.951 70 E CA -0.639 55.680 56.400 -0.135 0.000 0.813 70 E CB 1.867 31.463 29.700 -0.173 0.000 1.151 70 E HN 0.369 nan 8.360 nan 0.000 0.398 71 E N 1.296 121.373 120.200 -0.205 0.000 2.393 71 E HA 0.350 4.700 4.350 0.000 0.000 0.273 71 E C -1.072 175.386 176.600 -0.237 0.000 0.918 71 E CA -0.743 55.538 56.400 -0.198 0.000 0.773 71 E CB 1.431 31.082 29.700 -0.081 0.000 1.275 71 E HN 0.215 nan 8.360 nan 0.000 0.451 75 P HA 0.574 nan 4.420 nan 0.000 0.286 75 P C 0.240 177.548 177.300 0.013 0.000 1.321 75 P CA -0.289 62.822 63.100 0.018 0.000 0.790 75 P CB 0.729 32.439 31.700 0.017 0.000 0.897 90 P HA 0.726 nan 4.420 nan 0.000 0.289 90 P C -0.829 176.530 177.300 0.097 0.000 1.293 90 P CA -0.529 62.589 63.100 0.031 0.000 0.897 90 P CB 3.056 34.741 31.700 -0.025 0.000 1.166 91 I N -0.301 120.378 120.570 0.182 0.000 3.074 91 I HA 0.415 4.585 4.170 0.000 0.000 0.310 91 I C -0.877 175.404 176.117 0.273 0.000 1.153 91 I CA -1.359 60.079 61.300 0.230 0.000 0.993 91 I CB 2.502 40.567 38.000 0.108 0.000 1.237 91 I HN 0.141 nan 8.210 nan 0.000 0.443 92 K N 4.997 125.476 120.400 0.132 0.000 2.267 92 K HA 0.520 4.840 4.320 0.000 0.000 0.282 92 K C -1.116 175.413 176.600 -0.119 0.000 1.078 92 K CA -0.487 55.679 56.287 -0.201 0.000 0.903 92 K CB 0.918 33.191 32.500 -0.378 0.000 1.111 92 K HN 0.435 nan 8.250 nan 0.000 0.475 93 V N 0.798 120.642 119.914 -0.116 0.000 2.960 93 V HA 0.453 4.573 4.120 0.000 0.000 0.315 93 V C -0.727 175.317 176.094 -0.084 0.000 1.087 93 V CA -1.096 61.161 62.300 -0.072 0.000 0.982 93 V CB 1.679 33.482 31.823 -0.033 0.000 1.039 93 V HN 0.833 nan 8.190 nan 0.000 0.437 94 Q N 1.523 121.287 119.800 -0.060 0.000 2.235 94 Q HA 0.729 5.069 4.340 0.000 0.000 0.250 94 Q C -0.802 175.173 176.000 -0.043 0.000 0.909 94 Q CA -0.452 55.320 55.803 -0.053 0.000 0.910 94 Q CB 1.824 30.538 28.738 -0.040 0.000 1.223 94 Q HN 1.303 nan 8.270 nan 0.000 0.432 95 V N -0.102 119.784 119.914 -0.046 0.000 3.188 95 V HA 0.921 5.041 4.120 0.000 0.000 0.305 95 V C 0.127 176.189 176.094 -0.054 0.000 1.232 95 V CA 0.020 62.293 62.300 -0.046 0.000 1.043 95 V CB 0.897 32.685 31.823 -0.058 0.000 1.068 95 V HN 1.127 nan 8.190 nan 0.000 0.439 96 G N 0.259 109.029 108.800 -0.050 0.000 2.539 96 G HA2 0.471 4.431 3.960 0.000 0.000 0.256 96 G HA3 0.471 4.431 3.960 0.000 0.000 0.256 96 G C 0.992 175.876 174.900 -0.026 0.000 1.233 96 G CA 0.486 45.550 45.100 -0.059 0.000 0.936 96 G HN 3.375 nan 8.290 nan 0.000 0.571 97 G N -2.110 106.677 108.800 -0.022 0.000 2.911 97 G HA2 0.573 4.533 3.960 0.000 0.000 0.686 97 G HA3 0.573 4.533 3.960 0.000 0.000 0.686 97 G C -0.258 174.659 174.900 0.027 0.000 1.136 97 G CA 0.848 45.956 45.100 0.014 0.000 0.764 97 G HN 2.818 nan 8.290 nan 0.000 0.626 98 A N 1.005 123.850 122.820 0.042 0.000 2.427 98 A HA 1.018 5.338 4.320 0.000 0.000 0.298 98 A C 0.049 177.666 177.584 0.056 0.000 1.036 98 A CA 0.536 52.606 52.037 0.055 0.000 0.701 98 A CB 2.002 21.036 19.000 0.058 0.000 1.250 98 A HN 2.381 nan 8.150 nan 0.000 0.412 99 T N 0.140 114.730 114.554 0.060 0.000 2.895 99 T HA 0.709 5.059 4.350 0.000 0.000 0.283 99 T C -0.681 174.057 174.700 0.062 0.000 1.014 99 T CA -0.081 62.051 62.100 0.054 0.000 1.037 99 T CB 1.099 69.995 68.868 0.046 0.000 1.006 99 T HN 2.140 nan 8.240 nan 0.000 0.468 100 V N 5.456 125.401 119.914 0.053 0.000 2.851 100 V HA 0.737 4.857 4.120 0.000 0.000 0.307 100 V C -1.883 174.235 176.094 0.041 0.000 1.129 100 V CA -0.989 61.344 62.300 0.055 0.000 0.932 100 V CB 1.564 33.424 31.823 0.061 0.000 1.024 100 V HN 1.022 nan 8.190 nan 0.000 0.426 101 L N 6.006 127.252 121.223 0.039 0.000 2.346 101 L HA 0.896 5.236 4.340 0.000 0.000 0.274 101 L C -0.344 176.539 176.870 0.022 0.000 1.007 101 L CA -1.110 53.746 54.840 0.027 0.000 0.818 101 L CB 1.861 43.935 42.059 0.026 0.000 1.284 101 L HN 0.666 nan 8.230 nan 0.000 0.424 102 V N 4.645 124.567 119.914 0.013 0.000 2.444 102 V HA 0.651 4.771 4.120 0.000 0.000 0.294 102 V C -0.645 175.451 176.094 0.003 0.000 1.022 102 V CA -0.330 61.973 62.300 0.005 0.000 0.850 102 V CB 1.483 33.305 31.823 -0.002 0.000 0.992 102 V HN 0.673 nan 8.190 nan 0.000 0.426 103 L N 5.792 127.017 121.223 0.002 0.000 2.333 103 L HA 0.806 5.146 4.340 0.000 0.000 0.269 103 L C -2.497 174.372 176.870 -0.001 0.000 1.010 103 L CA -2.226 52.616 54.840 0.003 0.000 0.818 103 L CB 2.058 44.122 42.059 0.007 0.000 1.306 103 L HN 0.365 nan 8.230 nan 0.000 0.430 104 P HA 0.093 nan 4.420 nan 0.000 0.271 104 P C -0.889 176.415 177.300 0.006 0.000 1.218 104 P CA -0.153 62.946 63.100 -0.001 0.000 0.780 104 P CB 2.095 33.796 31.700 0.001 0.000 0.901 105 V N 1.312 121.231 119.914 0.008 0.000 2.483 105 V HA 0.263 4.383 4.120 0.000 0.000 0.297 105 V C 0.716 176.827 176.094 0.028 0.000 1.027 105 V CA -0.448 61.867 62.300 0.024 0.000 0.855 105 V CB 1.350 33.200 31.823 0.045 0.000 0.995 105 V HN 0.289 nan 8.190 nan 0.000 0.424 106 D N 3.266 123.683 120.400 0.027 0.000 2.104 106 D HA -0.065 4.575 4.640 0.000 0.000 0.194 106 D C 0.778 177.101 176.300 0.038 0.000 0.994 106 D CA 1.869 55.885 54.000 0.026 0.000 0.830 106 D CB 0.314 41.126 40.800 0.021 0.000 0.959 106 D HN 0.835 nan 8.370 nan 0.000 0.452 107 Q N -1.195 118.636 119.800 0.051 0.000 2.377 107 Q HA 0.381 4.721 4.340 0.000 0.000 0.279 107 Q C -1.988 174.079 176.000 0.111 0.000 1.049 107 Q CA -0.732 55.112 55.803 0.068 0.000 0.825 107 Q CB 1.847 30.606 28.738 0.036 0.000 1.401 107 Q HN 0.055 nan 8.270 nan 0.000 0.404 108 F N 2.768 122.685 119.950 -0.054 0.000 2.562 108 F HA 0.530 5.057 4.527 0.000 0.000 0.319 108 F C -1.430 174.301 175.800 -0.114 0.000 1.154 108 F CA -0.365 57.583 58.000 -0.086 0.000 0.931 108 F CB 1.639 40.596 39.000 -0.072 0.000 1.198 108 F HN 0.446 nan 8.300 nan 0.000 0.444 109 E N 5.003 124.658 120.200 -0.909 0.000 2.238 109 E HA 0.362 4.712 4.350 0.000 0.000 0.267 109 E C -1.303 174.610 176.600 -1.145 0.000 0.887 109 E CA -0.938 54.968 56.400 -0.824 0.000 0.769 109 E CB 2.641 31.894 29.700 -0.745 0.000 1.187 109 E HN 0.798 nan 8.360 nan 0.000 0.416 110 R N 2.193 122.300 120.500 -0.655 0.000 2.514 110 R HA 0.543 4.883 4.340 0.000 0.000 0.301 110 R C -1.035 175.176 176.300 -0.148 0.000 0.962 110 R CA -0.272 55.566 56.100 -0.437 0.000 0.882 110 R CB 0.628 30.843 30.300 -0.142 0.000 1.143 110 R HN 0.184 nan 8.270 nan 0.000 0.452 111 F N 0.000 119.891 119.950 -0.098 0.000 2.286 111 F HA 0.000 4.527 4.527 0.000 0.000 0.279 111 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 111 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574