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 3ofb_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 0.001 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 0.309 120.879 120.570 0.000 0.000 2.952 3 I HA -0.218 3.952 4.170 -0.000 0.000 0.203 3 I C 0.491 176.608 176.117 0.000 0.000 0.938 3 I CA 1.564 62.864 61.300 0.000 0.000 2.583 3 I CB -0.737 37.263 38.000 0.000 0.000 0.745 3 I HN 0.597 nan 8.210 nan 0.000 0.362 4 K N 3.045 123.445 120.400 0.000 0.000 2.872 4 K HA 0.311 4.631 4.320 -0.000 0.000 0.291 4 K C 0.096 176.696 176.600 -0.000 0.000 1.000 4 K CA -0.554 55.733 56.287 -0.000 0.000 0.750 4 K CB 0.952 33.452 32.500 -0.000 0.000 1.415 4 K HN 0.201 nan 8.250 nan 0.000 0.361 5 S N 0.486 116.185 115.700 -0.001 0.000 2.554 5 S HA 0.133 4.603 4.470 -0.000 0.000 0.226 5 S C 0.956 175.555 174.600 -0.001 0.000 0.980 5 S CA 0.429 58.629 58.200 -0.001 0.000 0.939 5 S CB 0.523 63.722 63.200 -0.001 0.000 0.832 5 S HN 0.548 nan 8.310 nan 0.000 0.486 6 A N 1.278 124.098 122.820 -0.000 0.000 2.123 6 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 6 A C 1.950 179.534 177.584 0.000 0.000 1.152 6 A CA 0.951 52.988 52.037 -0.000 0.000 0.728 6 A CB -0.124 18.876 19.000 0.000 0.000 0.814 6 A HN 0.165 nan 8.150 nan 0.000 0.464 7 K N 0.500 120.901 120.400 0.001 0.000 2.243 7 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 7 K C 1.921 178.522 176.600 0.001 0.000 1.051 7 K CA 1.591 57.878 56.287 0.001 0.000 0.970 7 K CB -0.028 32.473 32.500 0.001 0.000 0.755 7 K HN 0.696 nan 8.250 nan 0.000 0.465 8 K N -0.878 119.522 120.400 0.000 0.000 2.308 8 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 8 K C 1.857 178.456 176.600 -0.001 0.000 1.049 8 K CA 0.327 56.614 56.287 -0.000 0.000 0.991 8 K CB 0.159 32.658 32.500 -0.000 0.000 0.836 8 K HN -0.245 nan 8.250 nan 0.000 0.500 9 R N 1.279 121.779 120.500 -0.001 0.000 2.235 9 R HA 0.184 4.524 4.340 -0.000 0.000 0.213 9 R C 1.756 178.056 176.300 -0.001 0.000 1.059 9 R CA 1.166 57.265 56.100 -0.002 0.000 0.997 9 R CB -0.735 29.563 30.300 -0.002 0.000 0.884 9 R HN 0.401 nan 8.270 nan 0.000 0.462 10 A N 0.369 123.189 122.820 0.001 0.000 1.873 10 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 10 A C 2.033 179.619 177.584 0.003 0.000 1.186 10 A CA 1.592 53.630 52.037 0.002 0.000 0.616 10 A CB -0.432 18.570 19.000 0.003 0.000 0.823 10 A HN 0.336 nan 8.150 nan 0.000 0.442 11 I N -1.058 119.513 120.570 0.003 0.000 2.406 11 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 11 I C 2.437 178.555 176.117 0.002 0.000 1.122 11 I CA 1.265 62.567 61.300 0.004 0.000 1.431 11 I CB -0.518 37.484 38.000 0.004 0.000 1.087 11 I HN 0.401 nan 8.210 nan 0.000 0.424 12 Q N 1.416 121.215 119.800 -0.001 0.000 2.576 12 Q HA -0.190 4.150 4.340 -0.000 0.000 0.218 12 Q C 1.863 177.859 176.000 -0.008 0.000 0.983 12 Q CA 1.557 57.356 55.803 -0.006 0.000 0.920 12 Q CB 0.067 28.800 28.738 -0.007 0.000 0.973 12 Q HN 0.656 nan 8.270 nan 0.000 0.528 13 S N -2.067 113.632 115.700 -0.002 0.000 2.670 13 S HA 0.099 4.569 4.470 -0.000 0.000 0.241 13 S C 1.558 176.164 174.600 0.009 0.000 1.077 13 S CA -0.315 57.885 58.200 0.000 0.000 0.899 13 S CB 0.141 63.342 63.200 0.002 0.000 0.835 13 S HN 0.233 nan 8.310 nan 0.000 0.481 14 E N 1.858 122.064 120.200 0.011 0.000 2.158 14 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 14 E C 1.838 178.452 176.600 0.023 0.000 0.982 14 E CA 0.486 56.896 56.400 0.017 0.000 0.823 14 E CB -0.132 29.576 29.700 0.014 0.000 0.766 14 E HN 0.434 nan 8.360 nan 0.000 0.468 15 K N 0.583 120.995 120.400 0.019 0.000 2.097 15 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 15 K C 1.509 178.132 176.600 0.038 0.000 1.049 15 K CA 1.185 57.487 56.287 0.025 0.000 0.933 15 K CB -0.033 32.476 32.500 0.015 0.000 0.717 15 K HN 0.025 nan 8.250 nan 0.000 0.442 16 A N 0.946 123.776 122.820 0.018 0.000 2.251 16 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 16 A C 1.906 179.519 177.584 0.048 0.000 1.187 16 A CA -0.029 52.011 52.037 0.005 0.000 0.823 16 A CB -0.130 18.840 19.000 -0.050 0.000 0.846 16 A HN 0.120 nan 8.150 nan 0.000 0.486 17 R N 0.459 120.991 120.500 0.053 0.000 2.064 17 R HA 0.048 4.388 4.340 -0.000 0.000 0.221 17 R C 1.566 177.911 176.300 0.075 0.000 1.136 17 R CA 1.388 57.522 56.100 0.056 0.000 0.980 17 R CB -0.265 30.056 30.300 0.036 0.000 0.876 17 R HN 0.477 nan 8.270 nan 0.000 0.437 18 K N -0.317 120.124 120.400 0.069 0.000 2.097 18 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 18 K C 2.108 178.754 176.600 0.077 0.000 1.049 18 K CA 1.353 57.675 56.287 0.059 0.000 0.933 18 K CB -0.448 32.078 32.500 0.044 0.000 0.717 18 K HN 0.310 nan 8.250 nan 0.000 0.442 19 H N 1.762 120.837 119.070 0.008 0.000 2.289 19 H HA -0.175 4.381 4.556 -0.000 0.000 0.294 19 H C 1.428 176.761 175.328 0.009 0.000 1.095 19 H CA 1.990 58.042 56.048 0.008 0.000 1.256 19 H CB 0.052 29.818 29.762 0.007 0.000 1.359 19 H HN 0.177 nan 8.280 nan 0.000 0.487 20 N N 0.835 119.684 118.700 0.249 0.000 2.244 20 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 20 N C 2.134 177.669 175.510 0.043 0.000 1.016 20 N CA 1.109 54.254 53.050 0.158 0.000 0.866 20 N CB -0.574 38.010 38.487 0.162 0.000 0.980 20 N HN 0.481 nan 8.380 nan 0.000 0.430 21 A N 1.044 123.885 122.820 0.035 0.000 1.865 21 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 21 A C 2.434 180.014 177.584 -0.006 0.000 1.191 21 A CA 2.338 54.385 52.037 0.016 0.000 0.623 21 A CB -0.820 18.191 19.000 0.018 0.000 0.826 21 A HN 0.460 nan 8.150 nan 0.000 0.444 22 S N -0.824 114.858 115.700 -0.031 0.000 2.414 22 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 22 S C 1.923 176.492 174.600 -0.052 0.000 1.022 22 S CA 0.774 58.950 58.200 -0.041 0.000 0.958 22 S CB -0.265 62.904 63.200 -0.052 0.000 0.797 22 S HN 0.519 nan 8.310 nan 0.000 0.493 23 R N 1.171 121.614 120.500 -0.094 0.000 2.127 23 R HA 0.217 4.557 4.340 -0.000 0.000 0.217 23 R C 2.507 178.790 176.300 -0.029 0.000 1.074 23 R CA 0.610 56.657 56.100 -0.089 0.000 0.991 23 R CB -0.544 29.649 30.300 -0.179 0.000 0.895 23 R HN 0.508 nan 8.270 nan 0.000 0.450 24 R N 1.293 121.787 120.500 -0.010 0.000 2.064 24 R HA -0.125 4.215 4.340 -0.000 0.000 0.228 24 R C 2.340 178.650 176.300 0.018 0.000 1.144 24 R CA 2.240 58.350 56.100 0.017 0.000 0.932 24 R CB -0.204 30.113 30.300 0.029 0.000 0.833 24 R HN 0.234 nan 8.270 nan 0.000 0.429 25 S N 1.161 116.867 115.700 0.011 0.000 2.365 25 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 25 S C 2.163 176.774 174.600 0.019 0.000 1.039 25 S CA 1.517 59.722 58.200 0.010 0.000 1.033 25 S CB -0.664 62.537 63.200 0.002 0.000 0.887 25 S HN 0.367 nan 8.310 nan 0.000 0.447 26 M N 1.575 121.187 119.600 0.021 0.000 2.308 26 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 26 M C 2.411 178.771 176.300 0.100 0.000 1.070 26 M CA 2.708 58.041 55.300 0.056 0.000 1.080 26 M CB -0.728 31.892 32.600 0.034 0.000 1.274 26 M HN 0.641 nan 8.290 nan 0.000 0.434 27 M N -0.110 119.530 119.600 0.067 0.000 2.065 27 M HA -0.275 4.205 4.480 -0.000 0.000 0.259 27 M C 1.935 178.278 176.300 0.072 0.000 1.069 27 M CA 2.002 57.345 55.300 0.072 0.000 1.110 27 M CB -0.433 32.187 32.600 0.033 0.000 1.328 27 M HN 0.242 nan 8.290 nan 0.000 0.405 28 R N -0.540 119.982 120.500 0.037 0.000 2.152 28 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 28 R C 2.010 178.316 176.300 0.010 0.000 1.117 28 R CA 1.806 57.913 56.100 0.011 0.000 0.981 28 R CB -0.709 29.593 30.300 0.003 0.000 0.870 28 R HN 0.500 nan 8.270 nan 0.000 0.451 29 T N 0.380 114.944 114.554 0.018 0.000 2.821 29 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 29 T C 1.141 175.806 174.700 -0.058 0.000 1.046 29 T CA 1.015 63.094 62.100 -0.035 0.000 1.139 29 T CB -0.144 68.686 68.868 -0.064 0.000 0.871 29 T HN 0.148 nan 8.240 nan 0.000 0.454 30 F N 0.246 120.181 119.950 -0.025 0.000 2.802 30 F HA 0.321 4.848 4.527 -0.000 0.000 0.300 30 F C 1.586 177.376 175.800 -0.018 0.000 1.168 30 F CA 0.173 58.158 58.000 -0.024 0.000 1.433 30 F CB -0.141 38.837 39.000 -0.038 0.000 1.115 30 F HN 0.153 nan 8.300 nan 0.000 0.582 31 I N -0.942 119.705 120.570 0.127 0.000 2.947 31 I HA -0.088 4.082 4.170 -0.000 0.000 0.263 31 I C 1.627 177.821 176.117 0.127 0.000 1.130 31 I CA 0.407 61.769 61.300 0.104 0.000 1.448 31 I CB -0.076 37.931 38.000 0.011 0.000 1.222 31 I HN -0.203 nan 8.210 nan 0.000 0.453 32 K N 1.142 121.584 120.400 0.070 0.000 2.551 32 K HA -0.069 4.251 4.320 -0.000 0.000 0.192 32 K C 1.628 178.249 176.600 0.034 0.000 1.027 32 K CA 0.319 56.647 56.287 0.068 0.000 1.059 32 K CB 0.116 32.615 32.500 -0.002 0.000 0.831 32 K HN 0.195 nan 8.250 nan 0.000 0.508 33 K N 0.517 120.924 120.400 0.012 0.000 2.211 33 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 33 K C 1.650 178.278 176.600 0.047 0.000 1.052 33 K CA 0.443 56.711 56.287 -0.032 0.000 0.973 33 K CB 0.479 32.882 32.500 -0.161 0.000 0.766 33 K HN -0.082 nan 8.250 nan 0.000 0.466 34 V N 0.049 120.026 119.914 0.106 0.000 2.341 34 V HA -0.147 3.973 4.120 -0.000 0.000 0.240 34 V C 1.836 177.995 176.094 0.109 0.000 1.035 34 V CA 1.130 63.501 62.300 0.118 0.000 1.033 34 V CB -0.611 31.305 31.823 0.156 0.000 0.678 34 V HN 0.252 nan 8.190 nan 0.000 0.464 35 Y N 1.251 121.574 120.300 0.039 0.000 2.049 35 Y HA -0.290 4.260 4.550 -0.000 0.000 0.277 35 Y C 2.567 178.475 175.900 0.013 0.000 1.143 35 Y CA 2.022 60.137 58.100 0.025 0.000 1.115 35 Y CB -0.375 38.092 38.460 0.013 0.000 0.975 35 Y HN 0.189 nan 8.280 nan 0.000 0.487 36 A N -0.037 122.936 122.820 0.255 0.000 2.076 36 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 36 A C 1.828 179.467 177.584 0.091 0.000 1.160 36 A CA 1.354 53.474 52.037 0.137 0.000 0.653 36 A CB -1.177 17.860 19.000 0.061 0.000 0.801 36 A HN 0.477 nan 8.150 nan 0.000 0.455 37 A N -0.915 121.953 122.820 0.079 0.000 2.416 37 A HA 0.531 4.851 4.320 -0.000 0.000 0.252 37 A C 1.057 178.662 177.584 0.034 0.000 1.353 37 A CA 0.233 52.297 52.037 0.045 0.000 0.996 37 A CB -0.590 18.433 19.000 0.038 0.000 0.961 37 A HN 0.499 nan 8.150 nan 0.000 0.523 38 I N -2.690 117.907 120.570 0.045 0.000 4.916 38 I HA 0.026 4.196 4.170 -0.000 0.000 0.335 38 I C 1.727 177.866 176.117 0.036 0.000 1.274 38 I CA 0.112 61.425 61.300 0.021 0.000 1.365 38 I CB 0.046 38.035 38.000 -0.018 0.000 1.395 38 I HN 0.258 nan 8.210 nan 0.000 0.485 39 E N 2.119 122.356 120.200 0.062 0.000 2.085 39 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 39 E C 2.324 178.942 176.600 0.031 0.000 0.994 39 E CA 1.581 58.012 56.400 0.052 0.000 0.801 39 E CB -0.046 29.688 29.700 0.056 0.000 0.743 39 E HN 0.510 nan 8.360 nan 0.000 0.453 40 A N 0.566 123.402 122.820 0.027 0.000 1.877 40 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 40 A C 1.824 179.416 177.584 0.013 0.000 1.186 40 A CA 1.589 53.636 52.037 0.017 0.000 0.620 40 A CB -0.623 18.386 19.000 0.015 0.000 0.822 40 A HN 0.398 nan 8.150 nan 0.000 0.443 41 G N -0.633 108.175 108.800 0.012 0.000 2.392 41 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 41 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 41 G C -0.690 174.211 174.900 0.002 0.000 1.097 41 G CA 0.114 45.217 45.100 0.005 0.000 0.840 41 G HN 0.349 nan 8.290 nan 0.000 0.492 42 D N 0.996 121.398 120.400 0.003 0.000 2.455 42 D HA 0.398 5.037 4.640 -0.000 0.000 0.234 42 D C 1.727 178.025 176.300 -0.004 0.000 1.224 42 D CA -0.114 53.888 54.000 0.002 0.000 0.999 42 D CB 0.336 41.140 40.800 0.007 0.000 1.072 42 D HN 0.552 nan 8.370 nan 0.000 0.514 43 K N 1.763 122.159 120.400 -0.006 0.000 2.152 43 K HA -0.323 3.997 4.320 -0.000 0.000 0.206 43 K C 0.795 177.384 176.600 -0.017 0.000 0.754 43 K CA 2.201 58.481 56.287 -0.011 0.000 1.053 43 K CB -0.401 32.094 32.500 -0.008 0.000 0.869 43 K HN 0.382 nan 8.250 nan 0.000 0.660 44 A N -1.122 121.691 122.820 -0.012 0.000 2.663 44 A HA 0.617 4.937 4.320 -0.000 0.000 0.273 44 A C 0.672 178.256 177.584 0.001 0.000 0.932 44 A CA 0.273 52.302 52.037 -0.014 0.000 1.055 44 A CB 0.739 19.729 19.000 -0.018 0.000 1.206 44 A HN 0.391 nan 8.150 nan 0.000 0.485 45 A N -0.649 122.175 122.820 0.007 0.000 2.218 45 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 45 A C 1.849 179.452 177.584 0.032 0.000 1.168 45 A CA 1.173 53.221 52.037 0.019 0.000 0.804 45 A CB -0.142 18.868 19.000 0.017 0.000 0.834 45 A HN 1.177 nan 8.150 nan 0.000 0.482 46 A N -1.390 121.443 122.820 0.023 0.000 2.178 46 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 46 A C 1.830 179.454 177.584 0.068 0.000 1.157 46 A CA 0.736 52.795 52.037 0.038 0.000 0.780 46 A CB -0.158 18.843 19.000 0.002 0.000 0.828 46 A HN 0.341 nan 8.150 nan 0.000 0.476 47 Q N -0.187 119.638 119.800 0.042 0.000 2.444 47 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 47 Q C 1.429 177.507 176.000 0.130 0.000 0.948 47 Q CA 0.722 56.563 55.803 0.063 0.000 0.946 47 Q CB 0.079 28.817 28.738 0.000 0.000 1.027 47 Q HN 0.775 nan 8.270 nan 0.000 0.513 48 K N -1.493 118.973 120.400 0.110 0.000 2.350 48 K HA 0.189 4.509 4.320 -0.000 0.000 0.196 48 K C 1.470 178.136 176.600 0.110 0.000 1.084 48 K CA 0.691 57.036 56.287 0.096 0.000 0.967 48 K CB 0.347 32.885 32.500 0.063 0.000 0.950 48 K HN 0.035 nan 8.250 nan 0.000 0.512 49 A N 0.256 123.155 122.820 0.131 0.000 2.147 49 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 49 A C 1.626 179.308 177.584 0.164 0.000 1.160 49 A CA -0.015 52.111 52.037 0.147 0.000 0.781 49 A CB -0.449 18.633 19.000 0.136 0.000 0.842 49 A HN 0.457 nan 8.150 nan 0.000 0.475 50 F N 1.938 121.910 119.950 0.037 0.000 2.146 50 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 50 F C 1.644 177.450 175.800 0.009 0.000 1.096 50 F CA 2.077 60.089 58.000 0.021 0.000 1.275 50 F CB -0.297 38.702 39.000 -0.002 0.000 1.008 50 F HN 0.237 nan 8.300 nan 0.000 0.480 51 N N 0.659 119.308 118.700 -0.086 0.000 2.223 51 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 51 N C 1.639 177.012 175.510 -0.227 0.000 1.016 51 N CA 1.357 54.279 53.050 -0.212 0.000 0.863 51 N CB -0.507 37.988 38.487 0.013 0.000 0.983 51 N HN 0.428 nan 8.380 nan 0.000 0.429 52 E N 0.529 120.654 120.200 -0.125 0.000 2.118 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 52 E C 1.659 178.067 176.600 -0.321 0.000 0.992 52 E CA 1.317 57.628 56.400 -0.149 0.000 0.804 52 E CB -0.058 29.671 29.700 0.048 0.000 0.741 52 E HN 0.591 nan 8.360 nan 0.000 0.458 53 M N -1.157 118.276 119.600 -0.279 0.000 2.465 53 M HA 0.188 4.668 4.480 -0.000 0.000 0.249 53 M C 1.848 177.942 176.300 -0.343 0.000 1.130 53 M CA 0.815 55.947 55.300 -0.281 0.000 1.067 53 M CB 0.326 32.886 32.600 -0.068 0.000 1.394 53 M HN -0.027 nan 8.290 nan 0.000 0.483 54 Q N 1.610 121.112 119.800 -0.497 0.000 2.119 54 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 54 Q C -0.749 175.100 176.000 -0.253 0.000 0.972 54 Q CA 1.566 57.096 55.803 -0.455 0.000 0.847 54 Q CB -0.822 27.564 28.738 -0.587 0.000 0.903 54 Q HN 0.438 nan 8.270 nan 0.000 0.433 55 P HA -0.096 nan 4.420 nan 0.000 0.218 55 P C 1.191 178.391 177.300 -0.166 0.000 1.152 55 P CA 1.008 64.003 63.100 -0.175 0.000 0.826 55 P CB -0.102 31.492 31.700 -0.176 0.000 0.790 56 I N -0.653 119.789 120.570 -0.213 0.000 2.493 56 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 56 I C 2.258 178.310 176.117 -0.108 0.000 1.160 56 I CA 1.015 62.205 61.300 -0.184 0.000 1.445 56 I CB -0.262 37.578 38.000 -0.268 0.000 1.086 56 I HN -0.177 nan 8.210 nan 0.000 0.433 57 V N -0.299 119.558 119.914 -0.094 0.000 2.492 57 V HA -0.132 3.988 4.120 -0.000 0.000 0.241 57 V C 1.986 178.062 176.094 -0.030 0.000 1.041 57 V CA 1.290 63.571 62.300 -0.030 0.000 1.057 57 V CB -0.470 31.358 31.823 0.010 0.000 0.711 57 V HN 0.254 nan 8.190 nan 0.000 0.468 58 D N 0.231 120.600 120.400 -0.051 0.000 2.123 58 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 58 D C 2.251 178.510 176.300 -0.068 0.000 0.992 58 D CA 1.400 55.372 54.000 -0.046 0.000 0.833 58 D CB -0.139 40.631 40.800 -0.050 0.000 0.954 58 D HN 0.304 nan 8.370 nan 0.000 0.455 59 R N 0.372 120.824 120.500 -0.080 0.000 2.064 59 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 59 R C 1.832 178.072 176.300 -0.100 0.000 1.144 59 R CA 1.052 57.100 56.100 -0.085 0.000 0.932 59 R CB -0.093 30.158 30.300 -0.082 0.000 0.833 59 R HN 0.042 nan 8.270 nan 0.000 0.429 60 Q N 0.197 119.949 119.800 -0.081 0.000 2.515 60 Q HA -0.094 4.246 4.340 -0.000 0.000 0.215 60 Q C 1.552 177.487 176.000 -0.108 0.000 0.983 60 Q CA 1.167 56.929 55.803 -0.069 0.000 0.905 60 Q CB -0.055 28.664 28.738 -0.033 0.000 0.961 60 Q HN 0.450 nan 8.270 nan 0.000 0.503 61 A N 0.921 123.660 122.820 -0.135 0.000 1.838 61 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 61 A C 2.200 179.410 177.584 -0.623 0.000 1.273 61 A CA 1.187 53.106 52.037 -0.196 0.000 0.602 61 A CB -1.019 17.941 19.000 -0.067 0.000 0.934 61 A HN 0.317 nan 8.150 nan 0.000 0.461 62 A N -1.069 121.491 122.820 -0.433 0.000 2.194 62 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 62 A C 1.415 178.674 177.584 -0.542 0.000 1.162 62 A CA 2.080 53.836 52.037 -0.468 0.000 0.674 62 A CB -0.381 18.555 19.000 -0.108 0.000 0.789 62 A HN 0.349 nan 8.150 nan 0.000 0.470 63 K N -0.458 119.683 120.400 -0.431 0.000 2.533 63 K HA 0.471 4.791 4.320 -0.000 0.000 0.207 63 K C 0.849 177.378 176.600 -0.118 0.000 1.052 63 K CA 0.410 56.588 56.287 -0.182 0.000 1.030 63 K CB -0.470 31.984 32.500 -0.077 0.000 1.522 63 K HN 0.625 nan 8.250 nan 0.000 0.543 64 G N 3.006 111.788 108.800 -0.029 0.000 2.601 64 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.306 64 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.306 64 G C 0.623 175.592 174.900 0.115 0.000 1.172 64 G CA 0.059 45.238 45.100 0.131 0.000 0.966 64 G HN 0.543 nan 8.290 nan 0.000 0.542 65 L N 0.009 121.286 121.223 0.091 0.000 4.474 65 L HA -0.377 3.963 4.340 -0.000 0.000 0.053 65 L C 2.836 179.765 176.870 0.099 0.000 2.806 65 L CA 2.873 57.764 54.840 0.085 0.000 1.800 65 L CB -1.174 40.920 42.059 0.058 0.000 2.643 65 L HN 1.007 nan 8.230 nan 0.000 0.744 66 I N -3.587 117.032 120.570 0.083 0.000 2.315 66 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 66 I C 1.595 177.802 176.117 0.149 0.000 1.117 66 I CA 1.041 62.400 61.300 0.098 0.000 1.404 66 I CB -0.410 37.646 38.000 0.093 0.000 1.071 66 I HN 0.576 nan 8.210 nan 0.000 0.419 67 H N 1.728 120.817 119.070 0.032 0.000 1.452 67 H HA -0.285 4.271 4.556 -0.000 0.000 0.090 67 H C 0.983 176.320 175.328 0.014 0.000 2.377 67 H CA 1.505 57.566 56.048 0.022 0.000 1.901 67 H CB -0.359 29.413 29.762 0.018 0.000 2.257 67 H HN 0.516 nan 8.280 nan 0.000 0.961 68 K N -1.292 119.317 120.400 0.349 0.000 1.699 68 K HA -0.263 4.057 4.320 -0.000 0.000 0.127 68 K C 1.060 177.720 176.600 0.101 0.000 1.157 68 K CA 2.252 58.620 56.287 0.133 0.000 0.341 68 K CB -1.316 31.213 32.500 0.049 0.000 0.645 68 K HN 0.877 nan 8.250 nan 0.000 0.848 69 N N 0.436 119.164 118.700 0.048 0.000 2.291 69 N HA 0.133 4.873 4.740 -0.000 0.000 0.244 69 N C 0.772 176.274 175.510 -0.014 0.000 1.216 69 N CA -0.107 52.958 53.050 0.024 0.000 0.879 69 N CB 0.811 39.306 38.487 0.012 0.000 1.167 69 N HN 0.273 nan 8.380 nan 0.000 0.515 70 K N 1.807 122.198 120.400 -0.016 0.000 2.063 70 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 70 K C 2.069 178.591 176.600 -0.130 0.000 1.048 70 K CA 1.745 57.970 56.287 -0.104 0.000 0.928 70 K CB -0.304 32.185 32.500 -0.018 0.000 0.713 70 K HN 0.284 nan 8.250 nan 0.000 0.442 71 A N 0.741 123.582 122.820 0.035 0.000 1.908 71 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 71 A C 2.308 179.952 177.584 0.100 0.000 1.181 71 A CA 2.176 54.282 52.037 0.116 0.000 0.627 71 A CB -1.275 17.774 19.000 0.082 0.000 0.818 71 A HN 0.474 nan 8.150 nan 0.000 0.445 72 A N 1.147 123.993 122.820 0.043 0.000 1.862 72 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 72 A C 1.888 179.503 177.584 0.051 0.000 1.251 72 A CA 2.423 54.487 52.037 0.045 0.000 0.673 72 A CB -0.763 18.249 19.000 0.020 0.000 0.843 72 A HN 0.715 nan 8.150 nan 0.000 0.458 73 R N -0.969 119.526 120.500 -0.009 0.000 2.526 73 R HA 0.094 4.434 4.340 -0.000 0.000 0.223 73 R C 0.857 177.188 176.300 0.053 0.000 1.250 73 R CA 1.212 57.315 56.100 0.005 0.000 1.227 73 R CB -0.701 29.581 30.300 -0.030 0.000 1.109 73 R HN 0.669 nan 8.270 nan 0.000 0.499 74 H N 0.130 119.258 119.070 0.096 0.000 2.426 74 H HA 0.272 4.828 4.556 -0.000 0.000 0.286 74 H C 0.954 176.376 175.328 0.156 0.000 0.990 74 H CA 0.573 56.697 56.048 0.126 0.000 1.237 74 H CB 0.381 30.211 29.762 0.114 0.000 1.466 74 H HN 0.150 nan 8.280 nan 0.000 0.525 75 K N 0.768 121.350 120.400 0.304 0.000 2.103 75 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 75 K C 2.135 178.847 176.600 0.187 0.000 1.052 75 K CA 0.957 57.452 56.287 0.348 0.000 0.945 75 K CB 0.198 32.888 32.500 0.316 0.000 0.722 75 K HN 0.126 nan 8.250 nan 0.000 0.443 76 A N 2.890 125.784 122.820 0.123 0.000 1.823 76 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 76 A C 1.485 179.082 177.584 0.022 0.000 1.227 76 A CA 1.983 54.051 52.037 0.052 0.000 0.616 76 A CB -0.987 18.041 19.000 0.047 0.000 0.874 76 A HN 0.498 nan 8.150 nan 0.000 0.455 77 N N 0.450 119.181 118.700 0.051 0.000 2.617 77 N HA 0.002 4.742 4.740 -0.000 0.000 0.198 77 N C 0.701 176.209 175.510 -0.004 0.000 1.317 77 N CA 0.683 53.755 53.050 0.037 0.000 0.892 77 N CB -0.264 38.271 38.487 0.080 0.000 1.041 77 N HN 0.558 nan 8.380 nan 0.000 0.450 78 L N -1.429 119.775 121.223 -0.033 0.000 2.577 78 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 78 L C 1.439 178.175 176.870 -0.223 0.000 1.053 78 L CA 0.334 55.085 54.840 -0.149 0.000 0.866 78 L CB 0.020 42.063 42.059 -0.028 0.000 1.132 78 L HN 0.052 nan 8.230 nan 0.000 0.486 79 T N 0.127 114.542 114.554 -0.231 0.000 2.701 79 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 79 T C 1.673 176.248 174.700 -0.210 0.000 1.040 79 T CA 1.363 63.262 62.100 -0.334 0.000 1.147 79 T CB -0.118 68.572 68.868 -0.297 0.000 0.865 79 T HN 0.404 nan 8.240 nan 0.000 0.426 80 A N 0.831 123.572 122.820 -0.132 0.000 2.168 80 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 80 A C 1.674 179.204 177.584 -0.091 0.000 1.152 80 A CA 0.688 52.669 52.037 -0.092 0.000 0.716 80 A CB -0.308 18.659 19.000 -0.055 0.000 0.794 80 A HN 0.490 nan 8.150 nan 0.000 0.465 81 Q N -0.300 119.428 119.800 -0.120 0.000 2.399 81 Q HA 0.394 4.734 4.340 -0.000 0.000 0.307 81 Q C 0.332 176.248 176.000 -0.139 0.000 0.933 81 Q CA 0.091 55.822 55.803 -0.122 0.000 0.995 81 Q CB -0.119 28.525 28.738 -0.157 0.000 1.191 81 Q HN 0.921 nan 8.270 nan 0.000 0.426 82 I N -6.330 114.164 120.570 -0.126 0.000 5.419 82 I HA 0.054 4.224 4.170 -0.000 0.000 0.373 82 I C 1.316 177.375 176.117 -0.096 0.000 1.069 82 I CA -0.262 60.971 61.300 -0.112 0.000 1.649 82 I CB -0.191 37.724 38.000 -0.141 0.000 2.209 82 I HN -0.059 nan 8.210 nan 0.000 0.738 83 N N 2.764 121.401 118.700 -0.106 0.000 2.513 83 N HA -0.100 4.640 4.740 -0.000 0.000 0.187 83 N C 1.382 176.857 175.510 -0.058 0.000 1.056 83 N CA 1.378 54.378 53.050 -0.083 0.000 0.907 83 N CB -0.057 38.380 38.487 -0.085 0.000 0.954 83 N HN 0.476 nan 8.380 nan 0.000 0.445 84 K N -0.673 119.694 120.400 -0.055 0.000 2.367 84 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 84 K C 0.617 177.197 176.600 -0.033 0.000 1.027 84 K CA 0.121 56.384 56.287 -0.039 0.000 1.075 84 K CB 0.660 33.140 32.500 -0.034 0.000 0.845 84 K HN 0.153 nan 8.250 nan 0.000 0.529 85 L N 0.460 121.660 121.223 -0.039 0.000 3.168 85 L HA 0.346 4.686 4.340 -0.000 0.000 0.277 85 L C -0.360 176.492 176.870 -0.030 0.000 1.245 85 L CA -0.394 54.428 54.840 -0.030 0.000 1.035 85 L CB 1.027 43.069 42.059 -0.029 0.000 1.399 85 L HN 0.005 nan 8.230 nan 0.000 0.580 86 A N 0.000 122.800 122.820 -0.034 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 86 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486