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 3ofo_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 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 I N 1.800 122.371 120.570 0.002 0.000 2.728 3 I HA -0.293 3.878 4.170 0.000 0.000 0.127 3 I C 0.274 176.392 176.117 0.002 0.000 0.882 3 I CA 1.051 62.352 61.300 0.001 0.000 2.784 3 I CB -0.634 37.367 38.000 0.001 0.000 0.550 3 I HN 0.435 nan 8.210 nan 0.000 0.353 4 K N 3.944 124.345 120.400 0.002 0.000 2.800 4 K HA 0.090 4.410 4.320 0.000 0.000 0.275 4 K C 0.416 177.017 176.600 0.002 0.000 1.294 4 K CA 0.662 56.950 56.287 0.002 0.000 1.014 4 K CB 0.627 33.128 32.500 0.002 0.000 1.380 4 K HN 0.438 nan 8.250 nan 0.000 0.543 5 S N 2.382 118.083 115.700 0.002 0.000 4.158 5 S HA -0.373 4.097 4.470 0.000 0.000 0.538 5 S C 0.780 175.381 174.600 0.002 0.000 1.570 5 S CA 2.251 60.452 58.200 0.002 0.000 3.943 5 S CB -1.262 61.939 63.200 0.002 0.000 1.469 5 S HN 1.031 nan 8.310 nan 0.000 0.455 6 A N 2.467 125.288 122.820 0.003 0.000 3.048 6 A HA 0.404 4.724 4.320 0.000 0.000 0.264 6 A C 1.277 178.863 177.584 0.004 0.000 1.796 6 A CA 0.476 52.515 52.037 0.003 0.000 1.445 6 A CB -0.583 18.419 19.000 0.004 0.000 1.074 6 A HN 0.718 nan 8.150 nan 0.000 0.621 7 K N 1.059 121.461 120.400 0.003 0.000 2.356 7 K HA -0.048 4.272 4.320 0.000 0.000 0.195 7 K C 1.606 178.208 176.600 0.004 0.000 1.037 7 K CA 0.858 57.147 56.287 0.003 0.000 1.014 7 K CB -0.140 32.362 32.500 0.003 0.000 0.815 7 K HN 0.637 nan 8.250 nan 0.000 0.507 8 K N 1.789 122.191 120.400 0.003 0.000 2.103 8 K HA -0.176 4.144 4.320 0.000 0.000 0.207 8 K C 2.172 178.774 176.600 0.004 0.000 1.048 8 K CA 1.185 57.474 56.287 0.003 0.000 0.930 8 K CB -0.121 32.381 32.500 0.002 0.000 0.716 8 K HN -0.109 nan 8.250 nan 0.000 0.444 9 R N 1.048 121.550 120.500 0.005 0.000 2.097 9 R HA -0.089 4.251 4.340 0.000 0.000 0.236 9 R C 2.377 178.681 176.300 0.008 0.000 1.135 9 R CA 2.088 58.192 56.100 0.006 0.000 0.934 9 R CB -1.100 29.203 30.300 0.006 0.000 0.846 9 R HN 0.441 nan 8.270 nan 0.000 0.431 10 A N 0.930 123.754 122.820 0.007 0.000 1.917 10 A HA -0.193 4.127 4.320 0.000 0.000 0.219 10 A C 2.273 179.862 177.584 0.009 0.000 1.182 10 A CA 1.864 53.906 52.037 0.008 0.000 0.633 10 A CB -0.963 18.041 19.000 0.007 0.000 0.819 10 A HN 0.603 nan 8.150 nan 0.000 0.448 11 I N -0.917 119.658 120.570 0.007 0.000 2.315 11 I HA -0.285 3.885 4.170 0.000 0.000 0.248 11 I C 2.386 178.508 176.117 0.009 0.000 1.117 11 I CA 2.373 63.678 61.300 0.007 0.000 1.404 11 I CB -0.439 37.564 38.000 0.005 0.000 1.071 11 I HN 0.601 nan 8.210 nan 0.000 0.419 12 Q N 1.545 121.350 119.800 0.008 0.000 2.084 12 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 12 Q C 2.208 178.217 176.000 0.014 0.000 0.978 12 Q CA 2.731 58.539 55.803 0.008 0.000 0.844 12 Q CB -0.194 28.547 28.738 0.006 0.000 0.898 12 Q HN 0.730 nan 8.270 nan 0.000 0.426 13 S N -0.578 115.132 115.700 0.016 0.000 2.481 13 S HA -0.067 4.403 4.470 0.000 0.000 0.231 13 S C 1.671 176.286 174.600 0.025 0.000 0.996 13 S CA 0.649 58.862 58.200 0.022 0.000 0.942 13 S CB 0.008 63.219 63.200 0.019 0.000 0.768 13 S HN 0.344 nan 8.310 nan 0.000 0.520 14 E N 1.917 122.129 120.200 0.021 0.000 2.051 14 E HA -0.058 4.292 4.350 0.000 0.000 0.189 14 E C 2.010 178.628 176.600 0.030 0.000 0.979 14 E CA 0.584 56.997 56.400 0.022 0.000 0.803 14 E CB -0.321 29.388 29.700 0.015 0.000 0.761 14 E HN 0.551 nan 8.360 nan 0.000 0.451 15 K N 0.540 120.956 120.400 0.027 0.000 2.127 15 K HA -0.260 4.060 4.320 0.000 0.000 0.212 15 K C 1.941 178.578 176.600 0.063 0.000 1.050 15 K CA 1.606 57.912 56.287 0.032 0.000 0.929 15 K CB -0.099 32.410 32.500 0.015 0.000 0.715 15 K HN 0.063 nan 8.250 nan 0.000 0.457 16 A N 1.363 124.223 122.820 0.067 0.000 1.832 16 A HA -0.153 4.167 4.320 0.000 0.000 0.214 16 A C 2.047 179.688 177.584 0.094 0.000 1.200 16 A CA 1.215 53.321 52.037 0.114 0.000 0.610 16 A CB -0.666 18.387 19.000 0.088 0.000 0.842 16 A HN 0.293 nan 8.150 nan 0.000 0.444 17 R N 0.097 120.628 120.500 0.051 0.000 2.261 17 R HA -0.286 4.054 4.340 0.000 0.000 0.252 17 R C 2.082 178.395 176.300 0.022 0.000 1.116 17 R CA 2.618 58.734 56.100 0.027 0.000 0.942 17 R CB -0.618 29.694 30.300 0.021 0.000 0.932 17 R HN 0.678 nan 8.270 nan 0.000 0.441 18 K N -1.506 118.918 120.400 0.039 0.000 1.991 18 K HA -0.143 4.177 4.320 0.000 0.000 0.207 18 K C 2.149 178.781 176.600 0.053 0.000 1.045 18 K CA 1.242 57.551 56.287 0.036 0.000 0.937 18 K CB -0.634 31.890 32.500 0.041 0.000 0.720 18 K HN 0.468 nan 8.250 nan 0.000 0.438 19 H N 1.776 120.846 119.070 -0.001 0.000 2.268 19 H HA -0.254 4.302 4.556 0.000 0.000 0.288 19 H C 1.616 176.942 175.328 -0.002 0.000 1.088 19 H CA 2.530 58.577 56.048 -0.002 0.000 1.182 19 H CB -0.284 29.476 29.762 -0.002 0.000 1.348 19 H HN 0.244 nan 8.280 nan 0.000 0.499 20 N N 0.395 118.896 118.700 -0.332 0.000 2.037 20 N HA -0.198 4.542 4.740 0.000 0.000 0.196 20 N C 2.200 177.594 175.510 -0.194 0.000 1.034 20 N CA 1.628 54.465 53.050 -0.354 0.000 0.861 20 N CB -0.325 38.070 38.487 -0.153 0.000 1.039 20 N HN 0.486 nan 8.380 nan 0.000 0.427 21 A N 0.553 123.313 122.820 -0.099 0.000 2.019 21 A HA -0.158 4.162 4.320 0.000 0.000 0.219 21 A C 2.273 179.821 177.584 -0.062 0.000 1.164 21 A CA 1.749 53.748 52.037 -0.063 0.000 0.644 21 A CB -0.755 18.224 19.000 -0.035 0.000 0.805 21 A HN 0.456 nan 8.150 nan 0.000 0.449 22 S N 0.362 116.024 115.700 -0.064 0.000 2.355 22 S HA -0.191 4.279 4.470 0.000 0.000 0.222 22 S C 2.066 176.634 174.600 -0.053 0.000 1.031 22 S CA 1.064 59.237 58.200 -0.044 0.000 0.993 22 S CB -0.409 62.783 63.200 -0.014 0.000 0.859 22 S HN 0.585 nan 8.310 nan 0.000 0.453 23 R N 1.776 122.221 120.500 -0.091 0.000 2.070 23 R HA 0.094 4.434 4.340 0.000 0.000 0.233 23 R C 2.515 178.782 176.300 -0.054 0.000 1.137 23 R CA 1.552 57.610 56.100 -0.070 0.000 0.945 23 R CB -1.294 28.931 30.300 -0.125 0.000 0.845 23 R HN 0.480 nan 8.270 nan 0.000 0.430 24 R N 1.045 121.500 120.500 -0.076 0.000 2.133 24 R HA -0.176 4.164 4.340 0.000 0.000 0.247 24 R C 2.500 178.778 176.300 -0.036 0.000 1.151 24 R CA 2.017 58.087 56.100 -0.049 0.000 0.971 24 R CB -0.351 29.918 30.300 -0.052 0.000 0.866 24 R HN 0.316 nan 8.270 nan 0.000 0.447 25 S N 0.137 115.810 115.700 -0.045 0.000 2.361 25 S HA -0.233 4.237 4.470 0.000 0.000 0.214 25 S C 1.957 176.519 174.600 -0.063 0.000 1.034 25 S CA 1.861 60.030 58.200 -0.052 0.000 1.025 25 S CB -0.294 62.872 63.200 -0.056 0.000 0.996 25 S HN 0.452 nan 8.310 nan 0.000 0.422 26 M N 1.369 120.926 119.600 -0.071 0.000 2.144 26 M HA -0.095 4.385 4.480 0.000 0.000 0.260 26 M C 2.174 178.473 176.300 -0.002 0.000 1.067 26 M CA 2.584 57.813 55.300 -0.117 0.000 1.095 26 M CB -1.118 31.437 32.600 -0.075 0.000 1.365 26 M HN 0.513 nan 8.290 nan 0.000 0.406 27 M N 2.049 121.681 119.600 0.053 0.000 2.151 27 M HA -0.298 4.182 4.480 0.000 0.000 0.256 27 M C 2.177 178.501 176.300 0.039 0.000 1.072 27 M CA 2.790 58.133 55.300 0.073 0.000 1.090 27 M CB -0.418 32.195 32.600 0.021 0.000 1.294 27 M HN 0.531 nan 8.290 nan 0.000 0.415 28 R N -0.866 119.625 120.500 -0.015 0.000 2.240 28 R HA 0.080 4.420 4.340 0.000 0.000 0.203 28 R C 2.000 178.276 176.300 -0.040 0.000 1.011 28 R CA 1.285 57.358 56.100 -0.044 0.000 1.007 28 R CB -1.222 29.052 30.300 -0.044 0.000 0.911 28 R HN 0.669 nan 8.270 nan 0.000 0.468 29 T N -0.995 113.516 114.554 -0.071 0.000 2.770 29 T HA -0.038 4.312 4.350 0.000 0.000 0.263 29 T C 1.781 176.441 174.700 -0.066 0.000 1.039 29 T CA 0.621 62.657 62.100 -0.106 0.000 1.142 29 T CB -0.520 68.223 68.868 -0.208 0.000 0.868 29 T HN 0.223 nan 8.240 nan 0.000 0.435 30 F N 1.622 121.560 119.950 -0.020 0.000 2.154 30 F HA -0.014 4.513 4.527 0.000 0.000 0.301 30 F C 2.443 178.230 175.800 -0.022 0.000 1.087 30 F CA 1.039 59.025 58.000 -0.024 0.000 1.274 30 F CB -0.395 38.578 39.000 -0.045 0.000 1.009 30 F HN 0.137 nan 8.300 nan 0.000 0.485 31 I N 0.050 120.700 120.570 0.132 0.000 2.127 31 I HA -0.333 3.837 4.170 0.000 0.000 0.241 31 I C 2.337 178.530 176.117 0.126 0.000 1.075 31 I CA 1.329 62.655 61.300 0.044 0.000 1.334 31 I CB -0.724 37.212 38.000 -0.106 0.000 1.040 31 I HN 0.106 nan 8.210 nan 0.000 0.405 32 K N 1.013 121.496 120.400 0.138 0.000 2.089 32 K HA -0.217 4.103 4.320 0.000 0.000 0.210 32 K C 1.934 178.741 176.600 0.346 0.000 1.048 32 K CA 1.346 57.835 56.287 0.337 0.000 0.926 32 K CB -0.615 32.011 32.500 0.210 0.000 0.714 32 K HN 0.222 nan 8.250 nan 0.000 0.448 33 K N 0.942 121.440 120.400 0.163 0.000 2.074 33 K HA -0.099 4.222 4.320 0.000 0.000 0.209 33 K C 2.308 178.929 176.600 0.036 0.000 1.048 33 K CA 0.886 57.224 56.287 0.084 0.000 0.926 33 K CB -0.949 31.631 32.500 0.134 0.000 0.713 33 K HN 0.012 nan 8.250 nan 0.000 0.444 34 V N 0.983 120.957 119.914 0.101 0.000 2.237 34 V HA -0.284 3.837 4.120 0.000 0.000 0.245 34 V C 2.274 178.396 176.094 0.047 0.000 1.046 34 V CA 2.091 64.446 62.300 0.092 0.000 1.007 34 V CB -0.999 30.917 31.823 0.155 0.000 0.638 34 V HN 0.349 nan 8.190 nan 0.000 0.445 35 Y N 2.159 122.486 120.300 0.045 0.000 2.132 35 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 35 Y C 2.287 178.204 175.900 0.028 0.000 1.193 35 Y CA 1.733 59.854 58.100 0.035 0.000 1.157 35 Y CB -1.196 37.279 38.460 0.025 0.000 0.966 35 Y HN 0.110 nan 8.280 nan 0.000 0.511 36 A N 1.811 123.939 122.820 -1.153 0.000 1.849 36 A HA -0.177 4.143 4.320 0.000 0.000 0.217 36 A C 2.644 179.980 177.584 -0.413 0.000 1.202 36 A CA 2.925 54.341 52.037 -1.036 0.000 0.629 36 A CB -1.770 16.851 19.000 -0.631 0.000 0.834 36 A HN 0.876 nan 8.150 nan 0.000 0.447 37 A N 0.349 123.033 122.820 -0.227 0.000 1.869 37 A HA -0.220 4.101 4.320 0.000 0.000 0.218 37 A C 2.060 179.594 177.584 -0.082 0.000 1.203 37 A CA 2.093 54.064 52.037 -0.110 0.000 0.638 37 A CB -0.928 18.042 19.000 -0.050 0.000 0.831 37 A HN 0.585 nan 8.150 nan 0.000 0.450 38 I N -0.247 120.290 120.570 -0.056 0.000 2.143 38 I HA -0.320 3.850 4.170 0.000 0.000 0.245 38 I C 2.485 178.590 176.117 -0.019 0.000 1.068 38 I CA 2.324 63.614 61.300 -0.017 0.000 1.326 38 I CB -1.417 36.599 38.000 0.027 0.000 1.028 38 I HN 0.666 nan 8.210 nan 0.000 0.412 39 E N 1.121 121.294 120.200 -0.044 0.000 2.208 39 E HA -0.093 4.257 4.350 0.000 0.000 0.193 39 E C 2.147 178.725 176.600 -0.036 0.000 0.988 39 E CA 0.934 57.322 56.400 -0.020 0.000 0.828 39 E CB 0.188 29.887 29.700 -0.002 0.000 0.763 39 E HN 0.485 nan 8.360 nan 0.000 0.478 40 A N 0.286 123.065 122.820 -0.067 0.000 1.858 40 A HA 0.269 4.589 4.320 0.000 0.000 0.215 40 A C 2.002 179.568 177.584 -0.031 0.000 1.320 40 A CA 1.558 53.565 52.037 -0.051 0.000 0.601 40 A CB -0.580 18.381 19.000 -0.066 0.000 0.976 40 A HN 0.452 nan 8.150 nan 0.000 0.470 41 G N -2.087 106.695 108.800 -0.031 0.000 3.990 41 G HA2 0.064 4.024 3.960 0.000 0.000 0.213 41 G HA3 0.064 4.024 3.960 0.000 0.000 0.213 41 G C -0.720 174.168 174.900 -0.019 0.000 0.849 41 G CA 0.313 45.400 45.100 -0.020 0.000 0.857 41 G HN 0.349 nan 8.290 nan 0.000 0.484 42 D N 2.143 122.530 120.400 -0.022 0.000 2.385 42 D HA 0.295 4.935 4.640 0.000 0.000 0.260 42 D C 1.885 178.177 176.300 -0.014 0.000 1.326 42 D CA 0.160 54.150 54.000 -0.016 0.000 1.023 42 D CB 0.862 41.652 40.800 -0.016 0.000 1.083 42 D HN 0.556 nan 8.370 nan 0.000 0.517 43 K N 1.642 122.034 120.400 -0.013 0.000 2.147 43 K HA -0.147 4.173 4.320 0.000 0.000 0.205 43 K C 1.730 178.326 176.600 -0.008 0.000 1.049 43 K CA 0.874 57.153 56.287 -0.014 0.000 0.936 43 K CB -0.016 32.473 32.500 -0.018 0.000 0.722 43 K HN 0.261 nan 8.250 nan 0.000 0.446 44 A N 1.543 124.360 122.820 -0.005 0.000 2.067 44 A HA 0.076 4.396 4.320 0.000 0.000 0.219 44 A C 2.298 179.886 177.584 0.006 0.000 1.158 44 A CA 1.438 53.475 52.037 -0.000 0.000 0.661 44 A CB -0.421 18.578 19.000 -0.001 0.000 0.801 44 A HN 0.461 nan 8.150 nan 0.000 0.452 45 A N -1.003 121.819 122.820 0.004 0.000 2.169 45 A HA 0.545 4.865 4.320 0.000 0.000 0.210 45 A C 2.231 179.826 177.584 0.018 0.000 1.168 45 A CA 1.133 53.175 52.037 0.008 0.000 0.813 45 A CB -0.508 18.490 19.000 -0.003 0.000 0.861 45 A HN 0.739 nan 8.150 nan 0.000 0.481 46 A N -0.548 122.281 122.820 0.014 0.000 1.841 46 A HA -0.150 4.170 4.320 0.000 0.000 0.214 46 A C 2.132 179.759 177.584 0.070 0.000 1.195 46 A CA 1.581 53.635 52.037 0.028 0.000 0.611 46 A CB -0.556 18.448 19.000 0.006 0.000 0.835 46 A HN 0.379 nan 8.150 nan 0.000 0.443 47 Q N -0.281 119.549 119.800 0.051 0.000 2.030 47 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 47 Q C 2.115 178.190 176.000 0.124 0.000 0.986 47 Q CA 1.642 57.499 55.803 0.089 0.000 0.843 47 Q CB -0.496 28.262 28.738 0.034 0.000 0.904 47 Q HN 0.582 nan 8.270 nan 0.000 0.420 48 K N 0.362 120.803 120.400 0.069 0.000 2.144 48 K HA -0.203 4.117 4.320 0.000 0.000 0.209 48 K C 1.778 178.411 176.600 0.055 0.000 1.047 48 K CA 1.610 57.928 56.287 0.051 0.000 0.927 48 K CB -0.146 32.373 32.500 0.032 0.000 0.716 48 K HN 0.194 nan 8.250 nan 0.000 0.454 49 A N 0.052 122.917 122.820 0.076 0.000 1.874 49 A HA -0.093 4.227 4.320 0.000 0.000 0.214 49 A C 2.097 179.729 177.584 0.079 0.000 1.189 49 A CA 0.978 53.059 52.037 0.074 0.000 0.615 49 A CB -0.792 18.261 19.000 0.087 0.000 0.830 49 A HN 0.404 nan 8.150 nan 0.000 0.443 50 F N 1.629 121.577 119.950 -0.004 0.000 2.154 50 F HA -0.255 4.272 4.527 0.000 0.000 0.301 50 F C 1.916 177.702 175.800 -0.024 0.000 1.087 50 F CA 2.113 60.110 58.000 -0.005 0.000 1.274 50 F CB -0.063 38.939 39.000 0.003 0.000 1.009 50 F HN 0.218 nan 8.300 nan 0.000 0.485 51 N N 0.222 118.963 118.700 0.070 0.000 2.354 51 N HA -0.146 4.594 4.740 0.000 0.000 0.179 51 N C 1.761 177.189 175.510 -0.136 0.000 1.021 51 N CA 1.153 54.189 53.050 -0.024 0.000 0.887 51 N CB -0.376 38.147 38.487 0.061 0.000 0.974 51 N HN 0.546 nan 8.380 nan 0.000 0.437 52 E N 0.437 120.549 120.200 -0.147 0.000 2.299 52 E HA -0.070 4.280 4.350 0.000 0.000 0.193 52 E C 1.827 178.208 176.600 -0.365 0.000 0.998 52 E CA 0.396 56.650 56.400 -0.245 0.000 0.851 52 E CB 0.167 29.725 29.700 -0.236 0.000 0.795 52 E HN 0.334 nan 8.360 nan 0.000 0.492 53 M N -0.717 118.697 119.600 -0.310 0.000 2.357 53 M HA 0.016 4.496 4.480 0.000 0.000 0.266 53 M C 2.171 178.269 176.300 -0.335 0.000 1.095 53 M CA 1.158 56.278 55.300 -0.301 0.000 1.156 53 M CB -0.184 32.307 32.600 -0.181 0.000 1.365 53 M HN -0.101 nan 8.290 nan 0.000 0.447 54 Q N 1.691 121.204 119.800 -0.480 0.000 2.096 54 Q HA -0.159 4.181 4.340 0.000 0.000 0.208 54 Q C -0.765 175.087 176.000 -0.246 0.000 0.993 54 Q CA 2.769 58.291 55.803 -0.468 0.000 0.862 54 Q CB -1.306 27.114 28.738 -0.531 0.000 0.915 54 Q HN 0.458 nan 8.270 nan 0.000 0.416 55 P HA -0.165 nan 4.420 nan 0.000 0.213 55 P C 1.487 178.711 177.300 -0.126 0.000 1.170 55 P CA 1.035 64.050 63.100 -0.142 0.000 0.893 55 P CB -0.271 31.343 31.700 -0.144 0.000 0.784 56 I N -0.351 120.122 120.570 -0.162 0.000 2.181 56 I HA -0.253 3.917 4.170 0.000 0.000 0.247 56 I C 2.509 178.587 176.117 -0.066 0.000 1.081 56 I CA 1.528 62.759 61.300 -0.115 0.000 1.340 56 I CB -0.766 37.145 38.000 -0.149 0.000 1.036 56 I HN -0.231 nan 8.210 nan 0.000 0.417 57 V N 0.346 120.212 119.914 -0.080 0.000 2.229 57 V HA -0.306 3.814 4.120 0.000 0.000 0.243 57 V C 2.177 178.258 176.094 -0.022 0.000 1.042 57 V CA 2.323 64.602 62.300 -0.036 0.000 1.000 57 V CB -0.678 31.123 31.823 -0.037 0.000 0.637 57 V HN 0.410 nan 8.190 nan 0.000 0.446 58 D N -0.550 119.828 120.400 -0.037 0.000 2.149 58 D HA -0.230 4.411 4.640 0.000 0.000 0.194 58 D C 2.184 178.472 176.300 -0.020 0.000 1.001 58 D CA 1.739 55.726 54.000 -0.022 0.000 0.849 58 D CB -0.310 40.471 40.800 -0.032 0.000 0.939 58 D HN 0.377 nan 8.370 nan 0.000 0.449 59 R N 0.402 120.883 120.500 -0.031 0.000 2.109 59 R HA -0.186 4.154 4.340 0.000 0.000 0.227 59 R C 2.098 178.386 176.300 -0.021 0.000 1.132 59 R CA 1.481 57.566 56.100 -0.025 0.000 0.907 59 R CB -0.192 30.090 30.300 -0.031 0.000 0.825 59 R HN -0.002 nan 8.270 nan 0.000 0.432 60 Q N 0.212 120.000 119.800 -0.021 0.000 2.156 60 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 60 Q C 2.039 178.012 176.000 -0.046 0.000 0.995 60 Q CA 2.169 57.956 55.803 -0.027 0.000 0.877 60 Q CB -0.756 27.969 28.738 -0.021 0.000 0.920 60 Q HN 0.561 nan 8.270 nan 0.000 0.416 61 A N 0.664 123.465 122.820 -0.031 0.000 1.883 61 A HA -0.169 4.151 4.320 0.000 0.000 0.217 61 A C 2.331 179.883 177.584 -0.054 0.000 1.186 61 A CA 2.481 54.496 52.037 -0.036 0.000 0.624 61 A CB -0.927 18.077 19.000 0.006 0.000 0.822 61 A HN 0.417 nan 8.150 nan 0.000 0.444 62 A N -0.927 121.876 122.820 -0.028 0.000 1.940 62 A HA -0.156 4.164 4.320 0.000 0.000 0.219 62 A C 1.904 179.464 177.584 -0.040 0.000 1.176 62 A CA 1.854 53.880 52.037 -0.019 0.000 0.631 62 A CB -0.312 18.683 19.000 -0.008 0.000 0.814 62 A HN 0.289 nan 8.150 nan 0.000 0.446 63 K N -0.642 119.728 120.400 -0.050 0.000 2.551 63 K HA 0.096 4.416 4.320 0.000 0.000 0.192 63 K C 0.914 177.438 176.600 -0.126 0.000 1.027 63 K CA 0.580 56.839 56.287 -0.048 0.000 1.059 63 K CB -0.893 31.604 32.500 -0.005 0.000 0.831 63 K HN 0.768 nan 8.250 nan 0.000 0.508 64 G N 2.241 110.890 108.800 -0.251 0.000 2.359 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.298 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.298 64 G C 0.356 174.915 174.900 -0.568 0.000 1.030 64 G CA 0.721 45.416 45.100 -0.676 0.000 1.149 64 G HN 0.443 nan 8.290 nan 0.000 0.512 65 L N -2.803 118.241 121.223 -0.298 0.000 3.174 65 L HA 0.722 5.062 4.340 0.000 0.000 0.283 65 L C 1.342 178.173 176.870 -0.065 0.000 1.187 65 L CA 0.224 54.976 54.840 -0.146 0.000 1.018 65 L CB 0.329 42.326 42.059 -0.104 0.000 1.433 65 L HN 0.127 nan 8.230 nan 0.000 0.593 66 I N -0.284 120.250 120.570 -0.059 0.000 4.147 66 I HA 0.357 4.527 4.170 0.000 0.000 0.329 66 I C 0.045 176.201 176.117 0.065 0.000 1.424 66 I CA -0.415 60.899 61.300 0.022 0.000 1.127 66 I CB -0.224 37.802 38.000 0.043 0.000 1.128 66 I HN 0.181 nan 8.210 nan 0.000 0.417 67 H N 2.366 121.444 119.070 0.013 0.000 2.645 67 H HA -0.244 4.312 4.556 0.000 0.000 0.254 67 H C 1.176 176.506 175.328 0.004 0.000 0.719 67 H CA 1.382 57.434 56.048 0.008 0.000 1.356 67 H CB 0.199 29.965 29.762 0.005 0.000 1.241 67 H HN 0.355 nan 8.280 nan 0.000 0.487 68 K N 0.611 121.120 120.400 0.181 0.000 1.751 68 K HA -0.303 4.017 4.320 0.000 0.000 0.134 68 K C 1.066 177.701 176.600 0.057 0.000 1.167 68 K CA 1.844 58.191 56.287 0.101 0.000 0.330 68 K CB -0.972 31.572 32.500 0.074 0.000 0.663 68 K HN 0.805 nan 8.250 nan 0.000 0.817 69 N N 2.070 120.790 118.700 0.034 0.000 2.389 69 N HA 0.013 4.753 4.740 0.000 0.000 0.237 69 N C 0.805 176.307 175.510 -0.012 0.000 1.148 69 N CA 0.604 53.662 53.050 0.014 0.000 0.854 69 N CB 0.772 39.263 38.487 0.007 0.000 1.115 69 N HN 0.387 nan 8.380 nan 0.000 0.492 70 K N 0.905 121.298 120.400 -0.012 0.000 2.067 70 K HA 0.130 4.450 4.320 0.000 0.000 0.203 70 K C 1.987 178.534 176.600 -0.087 0.000 1.048 70 K CA 0.838 57.075 56.287 -0.084 0.000 0.954 70 K CB -0.144 32.327 32.500 -0.049 0.000 0.737 70 K HN 0.067 nan 8.250 nan 0.000 0.444 71 A N 1.571 124.414 122.820 0.037 0.000 1.927 71 A HA -0.244 4.076 4.320 0.000 0.000 0.220 71 A C 2.325 179.957 177.584 0.080 0.000 1.185 71 A CA 2.277 54.376 52.037 0.103 0.000 0.639 71 A CB -1.191 17.849 19.000 0.066 0.000 0.820 71 A HN 0.546 nan 8.150 nan 0.000 0.451 72 A N -0.002 122.841 122.820 0.038 0.000 1.848 72 A HA -0.268 4.052 4.320 0.000 0.000 0.217 72 A C 2.163 179.773 177.584 0.043 0.000 1.220 72 A CA 2.037 54.098 52.037 0.040 0.000 0.645 72 A CB -0.827 18.186 19.000 0.021 0.000 0.842 72 A HN 0.596 nan 8.150 nan 0.000 0.451 73 R N -1.245 119.244 120.500 -0.018 0.000 2.159 73 R HA -0.282 4.058 4.340 0.000 0.000 0.249 73 R C 2.096 178.421 176.300 0.042 0.000 1.136 73 R CA 2.177 58.257 56.100 -0.033 0.000 0.951 73 R CB -1.050 29.170 30.300 -0.133 0.000 0.876 73 R HN 0.827 nan 8.270 nan 0.000 0.440 74 H N 0.640 119.748 119.070 0.064 0.000 2.254 74 H HA -0.176 4.380 4.556 0.000 0.000 0.294 74 H C 2.467 177.881 175.328 0.142 0.000 1.071 74 H CA 2.122 58.220 56.048 0.083 0.000 1.228 74 H CB -0.049 29.746 29.762 0.056 0.000 1.358 74 H HN 0.306 nan 8.280 nan 0.000 0.495 75 K N 0.798 121.376 120.400 0.296 0.000 2.103 75 K HA -0.095 4.225 4.320 0.000 0.000 0.207 75 K C 2.400 179.222 176.600 0.370 0.000 1.048 75 K CA 1.284 57.810 56.287 0.400 0.000 0.930 75 K CB -0.252 32.397 32.500 0.247 0.000 0.716 75 K HN 0.239 nan 8.250 nan 0.000 0.444 76 A N 2.830 125.775 122.820 0.209 0.000 1.851 76 A HA -0.284 4.036 4.320 0.000 0.000 0.216 76 A C 2.014 179.655 177.584 0.096 0.000 1.195 76 A CA 2.095 54.207 52.037 0.125 0.000 0.622 76 A CB -1.160 17.887 19.000 0.079 0.000 0.831 76 A HN 0.772 nan 8.150 nan 0.000 0.444 77 N N -0.876 117.889 118.700 0.107 0.000 2.422 77 N HA 0.112 4.852 4.740 0.000 0.000 0.181 77 N C 1.647 177.212 175.510 0.092 0.000 1.080 77 N CA 0.485 53.584 53.050 0.081 0.000 0.893 77 N CB -0.181 38.350 38.487 0.074 0.000 0.973 77 N HN 0.442 nan 8.380 nan 0.000 0.456 78 L N 0.829 122.142 121.223 0.150 0.000 2.027 78 L HA -0.102 4.238 4.340 0.000 0.000 0.206 78 L C 2.333 179.203 176.870 0.001 0.000 1.074 78 L CA 1.320 56.248 54.840 0.147 0.000 0.745 78 L CB -0.642 41.607 42.059 0.316 0.000 0.898 78 L HN 0.255 nan 8.230 nan 0.000 0.433 79 T N -0.086 114.402 114.554 -0.109 0.000 2.635 79 T HA -0.281 4.069 4.350 0.000 0.000 0.267 79 T C 1.944 176.563 174.700 -0.135 0.000 1.040 79 T CA 1.514 63.438 62.100 -0.293 0.000 1.156 79 T CB -0.369 68.319 68.868 -0.300 0.000 0.863 79 T HN 0.490 nan 8.240 nan 0.000 0.430 80 A N 1.501 124.287 122.820 -0.056 0.000 1.940 80 A HA -0.307 4.013 4.320 0.000 0.000 0.221 80 A C 2.236 179.803 177.584 -0.028 0.000 1.190 80 A CA 2.280 54.299 52.037 -0.030 0.000 0.647 80 A CB -0.675 18.325 19.000 0.000 0.000 0.821 80 A HN 0.706 nan 8.150 nan 0.000 0.457 81 Q N -1.022 118.767 119.800 -0.018 0.000 2.165 81 Q HA 0.017 4.357 4.340 0.000 0.000 0.197 81 Q C 2.123 178.108 176.000 -0.025 0.000 0.952 81 Q CA 0.997 56.796 55.803 -0.008 0.000 0.848 81 Q CB -0.501 28.249 28.738 0.020 0.000 0.931 81 Q HN 0.861 nan 8.270 nan 0.000 0.470 82 I N 1.574 122.114 120.570 -0.049 0.000 2.145 82 I HA -0.307 3.863 4.170 0.000 0.000 0.244 82 I C 1.183 177.263 176.117 -0.062 0.000 1.075 82 I CA 2.093 63.355 61.300 -0.063 0.000 1.332 82 I CB -0.785 37.143 38.000 -0.119 0.000 1.033 82 I HN 0.172 nan 8.210 nan 0.000 0.410 83 N N -0.152 118.502 118.700 -0.076 0.000 2.320 83 N HA 0.051 4.791 4.740 0.000 0.000 0.237 83 N C 1.118 176.603 175.510 -0.040 0.000 1.129 83 N CA -0.159 52.856 53.050 -0.059 0.000 0.854 83 N CB -0.027 38.417 38.487 -0.071 0.000 1.083 83 N HN 0.315 nan 8.380 nan 0.000 0.504 84 K N 0.110 120.491 120.400 -0.032 0.000 2.116 84 K HA 0.143 4.464 4.320 0.000 0.000 0.203 84 K C 0.213 176.804 176.600 -0.015 0.000 1.052 84 K CA 0.664 56.939 56.287 -0.020 0.000 0.952 84 K CB 0.102 32.594 32.500 -0.012 0.000 0.729 84 K HN 0.344 nan 8.250 nan 0.000 0.446 85 L N -0.930 120.284 121.223 -0.015 0.000 3.519 85 L HA 0.392 4.732 4.340 0.000 0.000 0.323 85 L C -0.612 176.250 176.870 -0.014 0.000 1.289 85 L CA -0.089 54.744 54.840 -0.012 0.000 1.039 85 L CB 0.889 42.943 42.059 -0.007 0.000 1.438 85 L HN 0.012 nan 8.230 nan 0.000 0.619 86 A N 0.000 122.808 122.820 -0.020 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 86 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486