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 3e1a_1_N 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 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 I N 1.534 122.104 120.570 -0.001 0.000 3.398 3 I HA -0.071 4.099 4.170 0.000 0.000 0.321 3 I C 0.813 176.929 176.117 -0.001 0.000 1.220 3 I CA 0.790 62.089 61.300 -0.001 0.000 1.242 3 I CB -2.072 35.928 38.000 -0.001 0.000 0.997 3 I HN 0.116 nan 8.210 nan 0.000 0.582 4 K N -0.030 120.369 120.400 -0.001 0.000 2.102 4 K HA 0.249 4.569 4.320 0.000 0.000 0.244 4 K C 1.105 177.704 176.600 -0.002 0.000 1.021 4 K CA 0.018 56.304 56.287 -0.001 0.000 0.913 4 K CB 0.926 33.425 32.500 -0.001 0.000 1.062 4 K HN -0.094 nan 8.250 nan 0.000 0.485 5 S N 0.376 116.075 115.700 -0.002 0.000 2.440 5 S HA -0.193 4.277 4.470 0.000 0.000 0.238 5 S C 1.782 176.381 174.600 -0.002 0.000 1.010 5 S CA 1.391 59.590 58.200 -0.002 0.000 0.972 5 S CB -0.638 62.560 63.200 -0.003 0.000 0.774 5 S HN 0.674 nan 8.310 nan 0.000 0.501 6 A N 1.561 124.380 122.820 -0.002 0.000 1.855 6 A HA -0.053 4.267 4.320 0.000 0.000 0.215 6 A C 2.093 179.677 177.584 -0.001 0.000 1.191 6 A CA 1.760 53.797 52.037 -0.001 0.000 0.613 6 A CB -0.847 18.152 19.000 -0.001 0.000 0.829 6 A HN 0.636 nan 8.150 nan 0.000 0.442 7 K N -0.075 120.325 120.400 -0.001 0.000 2.074 7 K HA -0.229 4.092 4.320 0.000 0.000 0.209 7 K C 2.101 178.700 176.600 -0.001 0.000 1.048 7 K CA 2.028 58.315 56.287 -0.001 0.000 0.926 7 K CB -0.209 32.290 32.500 -0.001 0.000 0.713 7 K HN 0.396 nan 8.250 nan 0.000 0.444 8 K N 0.115 120.514 120.400 -0.002 0.000 2.280 8 K HA -0.124 4.196 4.320 0.000 0.000 0.202 8 K C 2.253 178.852 176.600 -0.003 0.000 1.047 8 K CA 0.654 56.939 56.287 -0.002 0.000 0.942 8 K CB 0.075 32.573 32.500 -0.003 0.000 0.739 8 K HN 0.032 nan 8.250 nan 0.000 0.457 9 R N 0.364 120.862 120.500 -0.003 0.000 2.066 9 R HA -0.027 4.313 4.340 0.000 0.000 0.232 9 R C 1.790 178.088 176.300 -0.002 0.000 1.131 9 R CA 1.601 57.699 56.100 -0.003 0.000 0.955 9 R CB -0.634 29.665 30.300 -0.003 0.000 0.851 9 R HN 0.221 nan 8.270 nan 0.000 0.432 10 A N 1.152 123.972 122.820 -0.001 0.000 2.235 10 A HA -0.006 4.314 4.320 0.000 0.000 0.208 10 A C 1.903 179.487 177.584 0.001 0.000 1.172 10 A CA 0.508 52.546 52.037 0.000 0.000 0.786 10 A CB -0.699 18.301 19.000 0.001 0.000 0.804 10 A HN 0.487 nan 8.150 nan 0.000 0.479 11 I N -3.630 116.940 120.570 -0.001 0.000 3.444 11 I HA -0.042 4.128 4.170 0.000 0.000 0.287 11 I C 0.863 176.979 176.117 -0.001 0.000 1.302 11 I CA 0.363 61.663 61.300 -0.001 0.000 1.368 11 I CB -0.196 37.803 38.000 -0.002 0.000 1.048 11 I HN 0.039 nan 8.210 nan 0.000 0.487 12 Q N 1.444 121.243 119.800 -0.001 0.000 2.387 12 Q HA 0.032 4.372 4.340 0.000 0.000 0.211 12 Q C 1.838 177.841 176.000 0.005 0.000 0.952 12 Q CA 0.468 56.270 55.803 -0.001 0.000 0.957 12 Q CB -0.188 28.547 28.738 -0.005 0.000 1.002 12 Q HN 0.676 nan 8.270 nan 0.000 0.502 13 S N 1.737 117.440 115.700 0.006 0.000 2.436 13 S HA -0.167 4.303 4.470 0.000 0.000 0.215 13 S C 1.524 176.132 174.600 0.012 0.000 1.047 13 S CA 0.944 59.149 58.200 0.008 0.000 1.086 13 S CB 0.111 63.317 63.200 0.010 0.000 1.072 13 S HN 0.349 nan 8.310 nan 0.000 0.411 14 E N 1.219 121.425 120.200 0.010 0.000 2.339 14 E HA -0.161 4.189 4.350 0.000 0.000 0.201 14 E C 1.925 178.536 176.600 0.018 0.000 1.015 14 E CA 0.892 57.299 56.400 0.012 0.000 0.841 14 E CB -0.178 29.526 29.700 0.007 0.000 0.754 14 E HN 0.564 nan 8.360 nan 0.000 0.508 15 K N 0.560 120.971 120.400 0.017 0.000 1.995 15 K HA 0.012 4.332 4.320 0.000 0.000 0.217 15 K C 2.253 178.881 176.600 0.047 0.000 1.030 15 K CA 0.817 57.118 56.287 0.024 0.000 0.971 15 K CB -0.324 32.179 32.500 0.005 0.000 0.775 15 K HN 0.016 nan 8.250 nan 0.000 0.446 16 A N 1.771 124.614 122.820 0.037 0.000 1.892 16 A HA -0.260 4.060 4.320 0.000 0.000 0.218 16 A C 2.185 179.824 177.584 0.091 0.000 1.188 16 A CA 2.084 54.159 52.037 0.063 0.000 0.631 16 A CB -0.707 18.312 19.000 0.031 0.000 0.822 16 A HN 0.379 nan 8.150 nan 0.000 0.447 17 R N -0.186 120.345 120.500 0.052 0.000 2.115 17 R HA -0.242 4.098 4.340 0.000 0.000 0.239 17 R C 2.310 178.630 176.300 0.034 0.000 1.133 17 R CA 2.336 58.458 56.100 0.035 0.000 0.935 17 R CB -0.327 29.985 30.300 0.019 0.000 0.853 17 R HN 0.542 nan 8.270 nan 0.000 0.433 18 K N -1.004 119.420 120.400 0.040 0.000 2.097 18 K HA -0.247 4.073 4.320 0.000 0.000 0.206 18 K C 2.096 178.717 176.600 0.036 0.000 1.049 18 K CA 1.958 58.263 56.287 0.030 0.000 0.933 18 K CB -0.250 32.269 32.500 0.031 0.000 0.717 18 K HN 0.361 nan 8.250 nan 0.000 0.442 19 H N 0.775 119.842 119.070 -0.006 0.000 2.256 19 H HA -0.062 4.494 4.556 0.000 0.000 0.299 19 H C 1.854 177.179 175.328 -0.004 0.000 1.071 19 H CA 2.360 58.405 56.048 -0.004 0.000 1.280 19 H CB -0.177 29.583 29.762 -0.003 0.000 1.370 19 H HN 0.247 nan 8.280 nan 0.000 0.490 20 N N 0.362 119.004 118.700 -0.096 0.000 2.061 20 N HA -0.178 4.562 4.740 0.000 0.000 0.193 20 N C 1.998 177.433 175.510 -0.125 0.000 1.030 20 N CA 1.441 54.426 53.050 -0.107 0.000 0.856 20 N CB -0.686 37.821 38.487 0.033 0.000 1.023 20 N HN 0.561 nan 8.380 nan 0.000 0.424 21 A N 0.709 123.481 122.820 -0.080 0.000 2.019 21 A HA -0.130 4.190 4.320 0.000 0.000 0.219 21 A C 2.433 179.964 177.584 -0.089 0.000 1.164 21 A CA 1.963 53.960 52.037 -0.067 0.000 0.644 21 A CB -0.554 18.422 19.000 -0.040 0.000 0.805 21 A HN 0.499 nan 8.150 nan 0.000 0.449 22 S N -0.440 115.188 115.700 -0.121 0.000 2.377 22 S HA -0.117 4.353 4.470 0.000 0.000 0.223 22 S C 1.979 176.498 174.600 -0.135 0.000 1.030 22 S CA 0.702 58.831 58.200 -0.119 0.000 0.970 22 S CB -0.392 62.742 63.200 -0.110 0.000 0.830 22 S HN 0.497 nan 8.310 nan 0.000 0.473 23 R N 2.342 122.713 120.500 -0.215 0.000 2.117 23 R HA -0.079 4.261 4.340 0.000 0.000 0.243 23 R C 2.276 178.526 176.300 -0.084 0.000 1.143 23 R CA 1.909 57.909 56.100 -0.167 0.000 0.968 23 R CB -0.779 29.374 30.300 -0.245 0.000 0.863 23 R HN 0.745 nan 8.270 nan 0.000 0.444 24 R N -0.735 119.717 120.500 -0.081 0.000 2.334 24 R HA 0.184 4.524 4.340 0.000 0.000 0.216 24 R C 1.456 177.721 176.300 -0.059 0.000 0.905 24 R CA 0.819 56.884 56.100 -0.058 0.000 1.064 24 R CB -0.037 30.230 30.300 -0.055 0.000 1.046 24 R HN -0.038 nan 8.270 nan 0.000 0.508 25 S N -0.850 114.814 115.700 -0.061 0.000 2.604 25 S HA 0.239 4.709 4.470 0.000 0.000 0.235 25 S C 1.295 175.858 174.600 -0.062 0.000 1.043 25 S CA -0.304 57.858 58.200 -0.063 0.000 0.997 25 S CB -0.118 63.040 63.200 -0.069 0.000 0.956 25 S HN 0.389 nan 8.310 nan 0.000 0.535 26 M N 1.212 120.789 119.600 -0.039 0.000 2.106 26 M HA -0.146 4.334 4.480 0.000 0.000 0.259 26 M C 2.093 178.429 176.300 0.060 0.000 1.068 26 M CA 1.725 57.020 55.300 -0.008 0.000 1.100 26 M CB -0.335 32.305 32.600 0.067 0.000 1.351 26 M HN 0.542 nan 8.290 nan 0.000 0.404 27 M N -0.106 119.558 119.600 0.107 0.000 2.128 27 M HA -0.355 4.125 4.480 0.000 0.000 0.253 27 M C 2.104 178.437 176.300 0.055 0.000 1.079 27 M CA 2.153 57.532 55.300 0.131 0.000 1.082 27 M CB -0.417 32.216 32.600 0.054 0.000 1.335 27 M HN 0.303 nan 8.290 nan 0.000 0.401 28 R N -0.582 119.890 120.500 -0.047 0.000 2.091 28 R HA -0.167 4.174 4.340 0.000 0.000 0.238 28 R C 1.702 177.949 176.300 -0.088 0.000 1.136 28 R CA 2.196 58.253 56.100 -0.071 0.000 0.959 28 R CB -0.286 29.957 30.300 -0.094 0.000 0.856 28 R HN 0.668 nan 8.270 nan 0.000 0.437 29 T N -3.537 110.920 114.554 -0.162 0.000 3.044 29 T HA 0.149 4.499 4.350 0.000 0.000 0.260 29 T C 1.457 176.079 174.700 -0.129 0.000 1.019 29 T CA -0.333 61.668 62.100 -0.165 0.000 0.921 29 T CB -0.158 68.588 68.868 -0.203 0.000 1.053 29 T HN 0.163 nan 8.240 nan 0.000 0.533 30 F N 1.520 121.473 119.950 0.004 0.000 2.216 30 F HA 0.139 4.666 4.527 0.000 0.000 0.300 30 F C 2.178 178.010 175.800 0.052 0.000 1.085 30 F CA 0.629 58.642 58.000 0.021 0.000 1.326 30 F CB -0.489 38.514 39.000 0.005 0.000 1.027 30 F HN 0.140 nan 8.300 nan 0.000 0.497 31 I N 0.149 120.847 120.570 0.213 0.000 2.286 31 I HA -0.306 3.864 4.170 0.000 0.000 0.248 31 I C 2.512 178.717 176.117 0.147 0.000 1.115 31 I CA 1.346 62.746 61.300 0.167 0.000 1.392 31 I CB -0.476 37.588 38.000 0.107 0.000 1.065 31 I HN 0.123 nan 8.210 nan 0.000 0.418 32 K N 1.637 122.079 120.400 0.070 0.000 1.991 32 K HA -0.227 4.093 4.320 0.000 0.000 0.212 32 K C 2.119 178.815 176.600 0.160 0.000 1.049 32 K CA 1.640 57.963 56.287 0.060 0.000 0.932 32 K CB -0.010 32.473 32.500 -0.028 0.000 0.717 32 K HN 0.146 nan 8.250 nan 0.000 0.441 33 K N 0.181 120.670 120.400 0.148 0.000 2.071 33 K HA -0.232 4.088 4.320 0.000 0.000 0.217 33 K C 2.078 178.780 176.600 0.169 0.000 1.054 33 K CA 2.251 58.636 56.287 0.162 0.000 0.937 33 K CB -0.482 32.140 32.500 0.203 0.000 0.719 33 K HN 0.026 nan 8.250 nan 0.000 0.454 34 V N 0.637 120.668 119.914 0.195 0.000 2.220 34 V HA -0.306 3.814 4.120 0.000 0.000 0.246 34 V C 2.075 178.277 176.094 0.180 0.000 1.049 34 V CA 2.106 64.516 62.300 0.183 0.000 1.003 34 V CB -0.715 31.238 31.823 0.217 0.000 0.634 34 V HN 0.308 nan 8.190 nan 0.000 0.444 35 Y N 1.100 121.440 120.300 0.066 0.000 2.096 35 Y HA -0.384 4.166 4.550 0.000 0.000 0.278 35 Y C 2.291 178.211 175.900 0.034 0.000 1.192 35 Y CA 2.486 60.612 58.100 0.045 0.000 1.143 35 Y CB -0.350 38.138 38.460 0.046 0.000 0.963 35 Y HN 0.193 nan 8.280 nan 0.000 0.505 36 A N -0.142 122.827 122.820 0.248 0.000 1.903 36 A HA 0.108 4.428 4.320 0.000 0.000 0.213 36 A C 2.346 179.961 177.584 0.052 0.000 1.185 36 A CA 1.080 53.205 52.037 0.147 0.000 0.628 36 A CB -1.370 17.750 19.000 0.200 0.000 0.830 36 A HN 0.597 nan 8.150 nan 0.000 0.446 37 A N -0.149 122.710 122.820 0.066 0.000 1.908 37 A HA -0.145 4.175 4.320 0.000 0.000 0.218 37 A C 1.946 179.533 177.584 0.006 0.000 1.181 37 A CA 1.817 53.877 52.037 0.039 0.000 0.627 37 A CB -0.569 18.466 19.000 0.058 0.000 0.818 37 A HN 0.482 nan 8.150 nan 0.000 0.445 38 I N -0.229 120.335 120.570 -0.010 0.000 3.176 38 I HA -0.096 4.074 4.170 0.000 0.000 0.275 38 I C 1.995 178.058 176.117 -0.090 0.000 1.298 38 I CA 1.030 62.302 61.300 -0.046 0.000 1.445 38 I CB -0.218 37.752 38.000 -0.050 0.000 1.075 38 I HN 0.534 nan 8.210 nan 0.000 0.482 39 E N 0.369 120.505 120.200 -0.107 0.000 2.014 39 E HA -0.148 4.202 4.350 0.000 0.000 0.190 39 E C 2.285 178.851 176.600 -0.057 0.000 0.980 39 E CA 0.968 57.299 56.400 -0.114 0.000 0.807 39 E CB -0.166 29.449 29.700 -0.142 0.000 0.770 39 E HN 0.450 nan 8.360 nan 0.000 0.451 40 A N -0.212 122.590 122.820 -0.030 0.000 2.019 40 A HA -0.030 4.290 4.320 0.000 0.000 0.219 40 A C 1.863 179.439 177.584 -0.014 0.000 1.164 40 A CA 1.954 53.982 52.037 -0.015 0.000 0.644 40 A CB -0.452 18.548 19.000 -0.000 0.000 0.805 40 A HN 0.586 nan 8.150 nan 0.000 0.449 41 G N -1.624 107.165 108.800 -0.017 0.000 2.296 41 G HA2 -0.137 3.823 3.960 0.000 0.000 0.188 41 G HA3 -0.137 3.823 3.960 0.000 0.000 0.188 41 G C -0.179 174.717 174.900 -0.007 0.000 1.000 41 G CA 0.198 45.289 45.100 -0.015 0.000 0.672 41 G HN 0.344 nan 8.290 nan 0.000 0.483 42 D N 2.275 122.675 120.400 0.000 0.000 2.848 42 D HA 0.137 4.777 4.640 0.000 0.000 0.232 42 D C 2.065 178.372 176.300 0.012 0.000 1.107 42 D CA 0.650 54.655 54.000 0.008 0.000 1.020 42 D CB 0.180 40.989 40.800 0.016 0.000 1.148 42 D HN 0.796 nan 8.370 nan 0.000 0.453 43 K N -0.215 120.188 120.400 0.005 0.000 2.160 43 K HA -0.214 4.106 4.320 0.000 0.000 0.206 43 K C 1.671 178.279 176.600 0.014 0.000 1.047 43 K CA 1.264 57.554 56.287 0.004 0.000 0.930 43 K CB -0.101 32.396 32.500 -0.005 0.000 0.720 43 K HN 0.126 nan 8.250 nan 0.000 0.450 44 A N 1.590 124.420 122.820 0.017 0.000 1.930 44 A HA 0.151 4.471 4.320 0.000 0.000 0.215 44 A C 2.470 180.074 177.584 0.034 0.000 1.176 44 A CA 1.222 53.274 52.037 0.024 0.000 0.632 44 A CB -0.542 18.469 19.000 0.019 0.000 0.819 44 A HN 0.473 nan 8.150 nan 0.000 0.445 45 A N 0.035 122.875 122.820 0.034 0.000 1.933 45 A HA 0.185 4.505 4.320 0.000 0.000 0.218 45 A C 2.461 180.081 177.584 0.061 0.000 1.175 45 A CA 1.945 54.009 52.037 0.044 0.000 0.628 45 A CB -0.887 18.138 19.000 0.041 0.000 0.814 45 A HN 0.944 nan 8.150 nan 0.000 0.444 46 A N -0.875 121.980 122.820 0.058 0.000 1.873 46 A HA -0.152 4.168 4.320 0.000 0.000 0.215 46 A C 2.164 179.809 177.584 0.100 0.000 1.186 46 A CA 2.055 54.137 52.037 0.075 0.000 0.616 46 A CB -0.545 18.482 19.000 0.044 0.000 0.823 46 A HN 0.528 nan 8.150 nan 0.000 0.442 47 Q N 0.941 120.787 119.800 0.077 0.000 2.030 47 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 47 Q C 2.013 178.094 176.000 0.135 0.000 0.986 47 Q CA 2.695 58.558 55.803 0.101 0.000 0.843 47 Q CB -0.421 28.350 28.738 0.056 0.000 0.904 47 Q HN 0.771 nan 8.270 nan 0.000 0.420 48 K N -0.766 119.685 120.400 0.085 0.000 2.097 48 K HA -0.057 4.263 4.320 0.000 0.000 0.206 48 K C 2.020 178.654 176.600 0.056 0.000 1.049 48 K CA 1.410 57.733 56.287 0.061 0.000 0.933 48 K CB -0.565 31.956 32.500 0.036 0.000 0.717 48 K HN 0.171 nan 8.250 nan 0.000 0.442 49 A N 1.221 124.090 122.820 0.081 0.000 1.908 49 A HA -0.151 4.169 4.320 0.000 0.000 0.218 49 A C 2.030 179.662 177.584 0.081 0.000 1.181 49 A CA 1.422 53.507 52.037 0.079 0.000 0.627 49 A CB -0.850 18.226 19.000 0.125 0.000 0.818 49 A HN 0.522 nan 8.150 nan 0.000 0.445 50 F N 0.888 120.841 119.950 0.005 0.000 2.084 50 F HA -0.184 4.343 4.527 0.000 0.000 0.296 50 F C 2.251 178.035 175.800 -0.027 0.000 1.111 50 F CA 1.914 59.913 58.000 -0.002 0.000 1.224 50 F CB -0.247 38.760 39.000 0.011 0.000 0.991 50 F HN 0.289 nan 8.300 nan 0.000 0.471 51 N N 0.481 119.205 118.700 0.040 0.000 2.258 51 N HA -0.271 4.469 4.740 0.000 0.000 0.187 51 N C 1.861 177.283 175.510 -0.146 0.000 1.012 51 N CA 1.610 54.628 53.050 -0.054 0.000 0.870 51 N CB -0.250 38.264 38.487 0.045 0.000 0.977 51 N HN 0.605 nan 8.380 nan 0.000 0.434 52 E N 0.181 120.288 120.200 -0.154 0.000 2.060 52 E HA -0.099 4.251 4.350 0.000 0.000 0.189 52 E C 2.109 178.516 176.600 -0.322 0.000 0.974 52 E CA 0.379 56.658 56.400 -0.202 0.000 0.808 52 E CB -0.034 29.561 29.700 -0.177 0.000 0.768 52 E HN 0.301 nan 8.360 nan 0.000 0.453 53 M N 0.349 119.723 119.600 -0.376 0.000 2.349 53 M HA -0.127 4.353 4.480 0.000 0.000 0.266 53 M C 2.014 178.076 176.300 -0.397 0.000 1.076 53 M CA 0.878 55.924 55.300 -0.424 0.000 1.126 53 M CB 0.198 32.616 32.600 -0.303 0.000 1.392 53 M HN 0.028 nan 8.290 nan 0.000 0.440 54 Q N 0.900 120.386 119.800 -0.523 0.000 2.047 54 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 54 Q C -0.565 175.284 176.000 -0.251 0.000 1.005 54 Q CA 2.303 57.818 55.803 -0.479 0.000 0.866 54 Q CB -2.148 26.279 28.738 -0.518 0.000 0.938 54 Q HN 0.475 nan 8.270 nan 0.000 0.414 55 P HA -0.016 nan 4.420 nan 0.000 0.234 55 P C 0.899 178.131 177.300 -0.112 0.000 1.167 55 P CA 1.016 64.040 63.100 -0.127 0.000 0.763 55 P CB -0.076 31.559 31.700 -0.108 0.000 0.835 56 I N -2.249 118.236 120.570 -0.142 0.000 3.883 56 I HA 0.008 4.178 4.170 0.000 0.000 0.305 56 I C 1.928 178.003 176.117 -0.069 0.000 1.247 56 I CA 0.278 61.511 61.300 -0.112 0.000 1.350 56 I CB 0.045 37.938 38.000 -0.178 0.000 1.194 56 I HN -0.264 nan 8.210 nan 0.000 0.441 57 V N 0.953 120.819 119.914 -0.079 0.000 3.217 57 V HA -0.087 4.033 4.120 0.000 0.000 0.264 57 V C 1.176 177.269 176.094 -0.002 0.000 1.135 57 V CA 1.882 64.169 62.300 -0.022 0.000 1.142 57 V CB -0.338 31.475 31.823 -0.016 0.000 0.754 57 V HN 0.386 nan 8.190 nan 0.000 0.484 58 D N -1.302 119.092 120.400 -0.011 0.000 2.457 58 D HA 0.035 4.675 4.640 0.000 0.000 0.254 58 D C 1.907 178.210 176.300 0.004 0.000 1.097 58 D CA -0.110 53.893 54.000 0.005 0.000 0.870 58 D CB 0.234 41.042 40.800 0.014 0.000 1.253 58 D HN 0.303 nan 8.370 nan 0.000 0.500 59 R N 1.867 122.362 120.500 -0.009 0.000 2.115 59 R HA -0.199 4.141 4.340 0.000 0.000 0.239 59 R C 2.346 178.649 176.300 0.005 0.000 1.133 59 R CA 2.099 58.196 56.100 -0.005 0.000 0.935 59 R CB -0.139 30.152 30.300 -0.016 0.000 0.853 59 R HN 0.186 nan 8.270 nan 0.000 0.433 60 Q N -1.317 118.486 119.800 0.005 0.000 2.500 60 Q HA -0.031 4.309 4.340 0.000 0.000 0.213 60 Q C 1.132 177.138 176.000 0.010 0.000 0.974 60 Q CA 1.238 57.047 55.803 0.010 0.000 0.918 60 Q CB 0.312 29.051 28.738 0.001 0.000 0.980 60 Q HN 0.409 nan 8.270 nan 0.000 0.505 61 A N 0.844 123.671 122.820 0.012 0.000 1.935 61 A HA 0.533 4.853 4.320 0.000 0.000 0.202 61 A C 2.127 179.729 177.584 0.030 0.000 1.772 61 A CA 0.429 52.474 52.037 0.014 0.000 1.013 61 A CB -0.650 18.355 19.000 0.008 0.000 1.077 61 A HN 0.332 nan 8.150 nan 0.000 0.565 62 A N 0.893 123.736 122.820 0.038 0.000 2.225 62 A HA -0.078 4.242 4.320 0.000 0.000 0.215 62 A C 1.774 179.390 177.584 0.053 0.000 1.164 62 A CA 1.596 53.671 52.037 0.063 0.000 0.710 62 A CB -0.640 18.397 19.000 0.061 0.000 0.780 62 A HN 0.572 nan 8.150 nan 0.000 0.473 63 K N -1.160 119.257 120.400 0.028 0.000 2.052 63 K HA -0.175 4.145 4.320 0.000 0.000 0.215 63 K C 1.316 177.906 176.600 -0.018 0.000 1.053 63 K CA 1.469 57.762 56.287 0.009 0.000 0.934 63 K CB -0.246 32.261 32.500 0.012 0.000 0.717 63 K HN 0.618 nan 8.250 nan 0.000 0.450 64 G N -1.129 107.663 108.800 -0.013 0.000 4.719 64 G HA2 0.041 4.001 3.960 0.000 0.000 0.220 64 G HA3 0.041 4.001 3.960 0.000 0.000 0.220 64 G C 0.638 175.536 174.900 -0.003 0.000 0.663 64 G CA -0.496 44.579 45.100 -0.042 0.000 0.969 64 G HN 0.046 nan 8.290 nan 0.000 0.716 65 L N 0.066 121.301 121.223 0.020 0.000 2.408 65 L HA 0.556 4.896 4.340 0.000 0.000 0.215 65 L C 0.572 177.462 176.870 0.034 0.000 1.081 65 L CA 0.798 55.651 54.840 0.022 0.000 0.840 65 L CB 0.334 42.401 42.059 0.014 0.000 1.002 65 L HN 0.093 nan 8.230 nan 0.000 0.468 66 I N -1.169 119.437 120.570 0.059 0.000 2.569 66 I HA 0.333 4.503 4.170 0.000 0.000 0.290 66 I C -0.824 175.393 176.117 0.167 0.000 1.088 66 I CA -0.537 60.810 61.300 0.079 0.000 1.047 66 I CB 2.460 40.485 38.000 0.042 0.000 1.237 66 I HN 0.019 nan 8.210 nan 0.000 0.421 67 H N 5.461 124.541 119.070 0.017 0.000 2.933 67 H HA 0.420 4.976 4.556 0.000 0.000 0.310 67 H C -0.773 174.570 175.328 0.026 0.000 1.351 67 H CA -0.584 55.476 56.048 0.020 0.000 1.137 67 H CB 2.183 31.954 29.762 0.015 0.000 1.853 67 H HN 0.427 nan 8.280 nan 0.000 0.539 68 K N -0.282 119.767 120.400 -0.585 0.000 1.394 68 K HA -0.295 4.025 4.320 0.000 0.000 0.710 68 K C 0.302 176.798 176.600 -0.174 0.000 1.860 68 K CA 0.972 57.065 56.287 -0.323 0.000 1.178 68 K CB -1.022 31.401 32.500 -0.129 0.000 2.111 68 K HN 0.859 nan 8.250 nan 0.000 0.526 69 N N 0.850 119.493 118.700 -0.094 0.000 2.666 69 N HA -0.095 4.645 4.740 0.000 0.000 0.194 69 N C 1.638 177.150 175.510 0.003 0.000 1.220 69 N CA 1.075 54.101 53.050 -0.041 0.000 0.928 69 N CB 0.055 38.522 38.487 -0.033 0.000 0.997 69 N HN 0.334 nan 8.380 nan 0.000 0.447 70 K N 0.368 120.784 120.400 0.026 0.000 2.002 70 K HA -0.159 4.161 4.320 0.000 0.000 0.209 70 K C 1.962 178.696 176.600 0.225 0.000 1.048 70 K CA 1.262 57.614 56.287 0.110 0.000 0.930 70 K CB -0.159 32.393 32.500 0.086 0.000 0.714 70 K HN 0.208 nan 8.250 nan 0.000 0.438 71 A N 1.257 124.167 122.820 0.150 0.000 1.881 71 A HA -0.294 4.026 4.320 0.000 0.000 0.219 71 A C 2.369 180.043 177.584 0.150 0.000 1.215 71 A CA 2.676 54.811 52.037 0.164 0.000 0.648 71 A CB -1.356 17.695 19.000 0.086 0.000 0.832 71 A HN 0.543 nan 8.150 nan 0.000 0.455 72 A N 0.591 123.453 122.820 0.069 0.000 1.884 72 A HA -0.283 4.037 4.320 0.000 0.000 0.219 72 A C 2.207 179.792 177.584 0.002 0.000 1.197 72 A CA 2.678 54.735 52.037 0.034 0.000 0.637 72 A CB -0.684 18.322 19.000 0.009 0.000 0.827 72 A HN 0.705 nan 8.150 nan 0.000 0.450 73 R N 0.066 120.523 120.500 -0.071 0.000 2.127 73 R HA -0.187 4.153 4.340 0.000 0.000 0.238 73 R C 1.471 177.611 176.300 -0.267 0.000 1.134 73 R CA 2.165 58.159 56.100 -0.176 0.000 0.975 73 R CB -1.404 28.751 30.300 -0.243 0.000 0.865 73 R HN 0.700 nan 8.270 nan 0.000 0.447 74 H N 0.255 119.348 119.070 0.038 0.000 2.546 74 H HA 0.067 4.623 4.556 0.000 0.000 0.277 74 H C 1.856 177.232 175.328 0.081 0.000 1.004 74 H CA 1.364 57.444 56.048 0.052 0.000 1.231 74 H CB 0.201 29.989 29.762 0.044 0.000 1.382 74 H HN 0.182 nan 8.280 nan 0.000 0.580 75 K N 0.777 121.265 120.400 0.147 0.000 2.202 75 K HA 0.176 4.496 4.320 0.000 0.000 0.201 75 K C 2.105 178.785 176.600 0.133 0.000 1.051 75 K CA 0.858 57.252 56.287 0.179 0.000 0.977 75 K CB -0.067 32.529 32.500 0.161 0.000 0.792 75 K HN 0.153 nan 8.250 nan 0.000 0.469 76 A N 1.299 124.150 122.820 0.051 0.000 2.019 76 A HA -0.171 4.149 4.320 0.000 0.000 0.219 76 A C 1.984 179.565 177.584 -0.005 0.000 1.164 76 A CA 1.599 53.636 52.037 -0.000 0.000 0.644 76 A CB -0.900 18.088 19.000 -0.020 0.000 0.805 76 A HN 0.538 nan 8.150 nan 0.000 0.449 77 N N -0.150 118.564 118.700 0.023 0.000 2.503 77 N HA -0.149 4.591 4.740 0.000 0.000 0.189 77 N C 1.084 176.639 175.510 0.076 0.000 1.048 77 N CA 1.265 54.347 53.050 0.054 0.000 0.905 77 N CB -0.058 38.480 38.487 0.085 0.000 0.951 77 N HN 0.343 nan 8.380 nan 0.000 0.446 78 L N -0.281 120.976 121.223 0.057 0.000 2.453 78 L HA 0.068 4.408 4.340 0.000 0.000 0.190 78 L C 2.596 179.351 176.870 -0.192 0.000 1.093 78 L CA 1.481 56.331 54.840 0.016 0.000 0.834 78 L CB -1.710 40.469 42.059 0.200 0.000 1.090 78 L HN 0.169 nan 8.230 nan 0.000 0.489 79 T N -1.716 112.606 114.554 -0.386 0.000 2.942 79 T HA 0.047 4.397 4.350 0.000 0.000 0.265 79 T C 1.913 176.483 174.700 -0.216 0.000 1.062 79 T CA 0.916 62.749 62.100 -0.445 0.000 1.139 79 T CB -0.314 68.181 68.868 -0.623 0.000 0.883 79 T HN 0.161 nan 8.240 nan 0.000 0.468 80 A N 1.284 124.020 122.820 -0.140 0.000 2.015 80 A HA -0.036 4.284 4.320 0.000 0.000 0.219 80 A C 2.387 179.929 177.584 -0.069 0.000 1.163 80 A CA 1.562 53.547 52.037 -0.087 0.000 0.646 80 A CB -0.848 18.116 19.000 -0.061 0.000 0.806 80 A HN 0.476 nan 8.150 nan 0.000 0.448 81 Q N 0.373 120.136 119.800 -0.061 0.000 2.181 81 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 81 Q C 1.792 177.754 176.000 -0.063 0.000 0.980 81 Q CA 1.981 57.756 55.803 -0.047 0.000 0.862 81 Q CB -0.566 28.167 28.738 -0.008 0.000 0.905 81 Q HN 0.866 nan 8.270 nan 0.000 0.429 82 I N -2.955 117.565 120.570 -0.083 0.000 2.876 82 I HA -0.009 4.161 4.170 0.000 0.000 0.264 82 I C 1.086 177.161 176.117 -0.070 0.000 1.204 82 I CA 0.648 61.903 61.300 -0.075 0.000 1.485 82 I CB -0.269 37.682 38.000 -0.081 0.000 1.103 82 I HN -0.028 nan 8.210 nan 0.000 0.446 83 N N 2.494 121.148 118.700 -0.076 0.000 2.120 83 N HA -0.153 4.587 4.740 0.000 0.000 0.188 83 N C 1.649 177.131 175.510 -0.047 0.000 1.024 83 N CA 1.241 54.256 53.050 -0.059 0.000 0.852 83 N CB -0.414 38.037 38.487 -0.060 0.000 1.003 83 N HN 0.410 nan 8.380 nan 0.000 0.424 84 K N 0.645 121.017 120.400 -0.048 0.000 2.218 84 K HA -0.137 4.183 4.320 0.000 0.000 0.205 84 K C 1.908 178.483 176.600 -0.042 0.000 1.046 84 K CA 0.645 56.907 56.287 -0.043 0.000 0.933 84 K CB -0.277 32.196 32.500 -0.045 0.000 0.728 84 K HN 0.235 nan 8.250 nan 0.000 0.454 85 L N 0.132 121.328 121.223 -0.044 0.000 2.298 85 L HA 0.133 4.473 4.340 0.000 0.000 0.209 85 L C 1.049 177.899 176.870 -0.032 0.000 1.084 85 L CA 0.413 55.229 54.840 -0.040 0.000 0.816 85 L CB -0.114 41.919 42.059 -0.042 0.000 0.967 85 L HN -0.025 nan 8.230 nan 0.000 0.460 86 A N 0.000 122.800 122.820 -0.033 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 86 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486