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 1waa_1_B DATA FIRST_RESID 1 DATA SEQUENCE LIEVEKPLYG VEVFVGETAH FEIELSEPDV HGQWKLKGQP LAASPDCEII DATA SEQUENCE EDGKKHILIL HNCQLGMTGE VSFQAANTKS AANLKVKEL 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 2 I N 3.095 123.669 120.570 0.006 0.000 2.556 2 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 2 I C 0.539 176.662 176.117 0.009 0.000 1.114 2 I CA 0.684 61.992 61.300 0.013 0.000 1.418 2 I CB 1.007 39.017 38.000 0.017 0.000 1.394 2 I HN 0.682 nan 8.210 nan 0.000 0.552 3 E N 4.389 124.597 120.200 0.013 0.000 2.249 3 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 3 E C -1.199 175.409 176.600 0.012 0.000 0.950 3 E CA -0.992 55.414 56.400 0.010 0.000 0.827 3 E CB 2.298 32.004 29.700 0.009 0.000 1.220 3 E HN 0.214 nan 8.360 nan 0.000 0.411 4 V N 2.988 122.906 119.914 0.007 0.000 2.461 4 V HA 0.020 4.139 4.120 -0.000 0.000 0.275 4 V C 0.762 176.860 176.094 0.007 0.000 1.047 4 V CA 0.006 62.306 62.300 0.000 0.000 0.955 4 V CB 1.086 32.906 31.823 -0.006 0.000 0.988 4 V HN 0.670 nan 8.190 nan 0.000 0.471 5 E N 3.115 123.320 120.200 0.009 0.000 2.099 5 E HA 0.105 4.454 4.350 -0.000 0.000 0.191 5 E C 0.213 176.827 176.600 0.023 0.000 0.962 5 E CA 0.762 57.172 56.400 0.017 0.000 0.826 5 E CB 0.313 30.025 29.700 0.020 0.000 0.788 5 E HN 0.596 nan 8.360 nan 0.000 0.461 6 K N 1.837 122.252 120.400 0.025 0.000 2.559 6 K HA 0.323 4.642 4.320 -0.000 0.000 0.249 6 K C -2.591 174.035 176.600 0.042 0.000 0.958 6 K CA -1.868 54.448 56.287 0.049 0.000 0.901 6 K CB 2.382 34.925 32.500 0.070 0.000 1.124 6 K HN -0.066 nan 8.250 nan 0.000 0.437 7 P HA 0.044 nan 4.420 nan 0.000 0.272 7 P C -0.247 177.082 177.300 0.049 0.000 1.240 7 P CA -0.750 62.370 63.100 0.033 0.000 0.791 7 P CB 0.564 32.292 31.700 0.047 0.000 0.978 8 L N 1.592 122.814 121.223 -0.002 0.000 2.514 8 L HA 0.016 4.356 4.340 -0.000 0.000 0.280 8 L C 0.358 177.267 176.870 0.065 0.000 1.223 8 L CA 0.282 55.115 54.840 -0.012 0.000 0.864 8 L CB -1.499 40.584 42.059 0.040 0.000 1.118 8 L HN 0.392 nan 8.230 nan 0.000 0.494 9 Y N -0.111 120.270 120.300 0.135 0.000 2.485 9 Y HA 0.786 5.336 4.550 -0.000 0.000 0.345 9 Y C 0.602 176.565 175.900 0.104 0.000 0.998 9 Y CA -1.562 56.582 58.100 0.073 0.000 1.059 9 Y CB 0.699 39.157 38.460 -0.003 0.000 1.234 9 Y HN 0.696 nan 8.280 nan 0.000 0.461 10 G N 0.866 109.826 108.800 0.267 0.000 2.554 10 G HA2 0.398 4.358 3.960 -0.000 0.000 0.238 10 G HA3 0.398 4.358 3.960 -0.000 0.000 0.238 10 G C -0.884 174.070 174.900 0.090 0.000 1.259 10 G CA -0.016 45.209 45.100 0.209 0.000 0.843 10 G HN 1.289 nan 8.290 nan 0.000 0.582 11 V N 0.493 120.401 119.914 -0.009 0.000 2.841 11 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 11 V C -0.754 175.288 176.094 -0.087 0.000 1.090 11 V CA -1.020 61.183 62.300 -0.162 0.000 0.930 11 V CB 2.091 33.595 31.823 -0.532 0.000 1.014 11 V HN 0.809 nan 8.190 nan 0.000 0.425 12 E N 3.996 124.125 120.200 -0.117 0.000 2.166 12 E HA 0.732 5.082 4.350 -0.000 0.000 0.275 12 E C -0.907 175.571 176.600 -0.203 0.000 0.941 12 E CA -0.715 55.595 56.400 -0.150 0.000 0.784 12 E CB 2.279 31.870 29.700 -0.181 0.000 1.115 12 E HN 0.945 nan 8.360 nan 0.000 0.399 13 V N -0.379 119.407 119.914 -0.214 0.000 3.049 13 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 13 V C -0.729 175.210 176.094 -0.259 0.000 1.148 13 V CA -1.173 61.006 62.300 -0.201 0.000 0.990 13 V CB 1.080 32.870 31.823 -0.057 0.000 1.039 13 V HN 0.495 nan 8.190 nan 0.000 0.430 14 F N 0.625 120.584 119.950 0.015 0.000 2.370 14 F HA 0.560 5.087 4.527 -0.000 0.000 0.324 14 F C 0.790 176.603 175.800 0.021 0.000 1.116 14 F CA -0.561 57.449 58.000 0.016 0.000 1.123 14 F CB 1.487 40.495 39.000 0.013 0.000 1.238 14 F HN 0.377 nan 8.300 nan 0.000 0.536 15 V N 2.377 122.438 119.914 0.245 0.000 2.617 15 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 15 V C 0.918 177.087 176.094 0.125 0.000 1.040 15 V CA 1.526 63.910 62.300 0.140 0.000 1.149 15 V CB 0.139 32.028 31.823 0.110 0.000 0.914 15 V HN 1.066 nan 8.190 nan 0.000 0.487 16 G N 3.529 112.387 108.800 0.096 0.000 2.234 16 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 16 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 16 G C 0.151 175.108 174.900 0.094 0.000 0.997 16 G CA 0.226 45.375 45.100 0.081 0.000 0.623 16 G HN 0.640 nan 8.290 nan 0.000 0.514 17 E N 0.305 120.576 120.200 0.119 0.000 2.330 17 E HA 0.555 4.904 4.350 -0.000 0.000 0.256 17 E C 0.346 177.016 176.600 0.117 0.000 1.146 17 E CA 0.138 56.611 56.400 0.123 0.000 0.945 17 E CB 0.991 30.782 29.700 0.151 0.000 1.182 17 E HN 0.277 nan 8.360 nan 0.000 0.480 18 T N -1.594 113.033 114.554 0.122 0.000 2.895 18 T HA 0.657 5.006 4.350 -0.000 0.000 0.283 18 T C -0.833 173.884 174.700 0.028 0.000 1.014 18 T CA -0.663 61.494 62.100 0.095 0.000 1.037 18 T CB 1.332 70.311 68.868 0.184 0.000 1.006 18 T HN 0.457 nan 8.240 nan 0.000 0.468 19 A N 3.349 126.159 122.820 -0.017 0.000 2.350 19 A HA 0.722 5.042 4.320 -0.000 0.000 0.324 19 A C -0.506 177.035 177.584 -0.072 0.000 1.118 19 A CA -0.845 51.145 52.037 -0.078 0.000 0.783 19 A CB 0.882 19.859 19.000 -0.039 0.000 1.236 19 A HN 1.153 nan 8.150 nan 0.000 0.457 20 H N 1.039 119.946 119.070 -0.273 0.000 2.667 20 H HA 0.717 5.273 4.556 -0.000 0.000 0.353 20 H C -2.207 172.848 175.328 -0.455 0.000 1.072 20 H CA -0.642 55.260 56.048 -0.242 0.000 1.214 20 H CB 1.271 30.941 29.762 -0.153 0.000 1.600 20 H HN 0.413 nan 8.280 nan 0.000 0.527 21 F N 1.840 121.694 119.950 -0.159 0.000 2.538 21 F HA 0.344 4.871 4.527 -0.000 0.000 0.325 21 F C -0.160 175.620 175.800 -0.033 0.000 1.066 21 F CA -0.567 57.297 58.000 -0.228 0.000 0.946 21 F CB 2.222 41.159 39.000 -0.105 0.000 1.199 21 F HN 0.682 nan 8.300 nan 0.000 0.473 22 E N 2.184 122.419 120.200 0.057 0.000 2.372 22 E HA 0.678 5.028 4.350 -0.000 0.000 0.279 22 E C -1.845 174.771 176.600 0.027 0.000 0.946 22 E CA -0.930 55.555 56.400 0.142 0.000 0.769 22 E CB 3.057 32.860 29.700 0.172 0.000 1.230 22 E HN 0.648 nan 8.360 nan 0.000 0.442 23 I N 0.825 121.391 120.570 -0.008 0.000 2.722 23 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 23 I C -1.596 174.469 176.117 -0.087 0.000 1.161 23 I CA -0.632 60.582 61.300 -0.143 0.000 1.032 23 I CB 2.150 39.874 38.000 -0.460 0.000 1.244 23 I HN 0.776 nan 8.210 nan 0.000 0.421 24 E N 7.160 127.337 120.200 -0.038 0.000 2.158 24 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 24 E C -1.469 175.131 176.600 0.001 0.000 0.911 24 E CA -0.640 55.764 56.400 0.008 0.000 0.767 24 E CB 1.531 31.251 29.700 0.032 0.000 1.120 24 E HN 0.547 nan 8.360 nan 0.000 0.405 25 L N 2.043 123.287 121.223 0.034 0.000 2.416 25 L HA 0.271 4.611 4.340 -0.000 0.000 0.263 25 L C 1.597 178.493 176.870 0.043 0.000 1.065 25 L CA -0.416 54.447 54.840 0.039 0.000 0.798 25 L CB 1.325 43.431 42.059 0.078 0.000 1.267 25 L HN 0.647 nan 8.230 nan 0.000 0.467 26 S N -1.706 114.017 115.700 0.038 0.000 2.522 26 S HA 0.095 4.564 4.470 -0.000 0.000 0.227 26 S C 0.396 175.019 174.600 0.038 0.000 0.986 26 S CA 0.212 58.431 58.200 0.033 0.000 0.929 26 S CB -0.056 63.159 63.200 0.025 0.000 0.769 26 S HN 0.554 nan 8.310 nan 0.000 0.529 27 E N 1.535 121.766 120.200 0.052 0.000 2.340 27 E HA 0.508 4.858 4.350 -0.000 0.000 0.273 27 E C -3.063 173.583 176.600 0.075 0.000 0.891 27 E CA -2.304 54.129 56.400 0.055 0.000 0.757 27 E CB 2.187 31.917 29.700 0.050 0.000 1.231 27 E HN 0.130 nan 8.360 nan 0.000 0.439 28 P HA 0.280 nan 4.420 nan 0.000 0.278 28 P C -0.566 176.780 177.300 0.077 0.000 1.258 28 P CA -0.215 62.923 63.100 0.064 0.000 0.811 28 P CB 0.592 32.315 31.700 0.038 0.000 1.063 29 D N -2.224 118.222 120.400 0.076 0.000 2.907 29 D HA -0.100 4.540 4.640 -0.000 0.000 0.226 29 D C -0.459 175.918 176.300 0.127 0.000 1.141 29 D CA 0.681 54.731 54.000 0.083 0.000 0.779 29 D CB -2.083 38.754 40.800 0.061 0.000 1.095 29 D HN 0.068 nan 8.370 nan 0.000 0.430 30 V N 0.594 120.620 119.914 0.186 0.000 2.439 30 V HA 0.237 4.356 4.120 -0.000 0.000 0.282 30 V C 0.721 176.973 176.094 0.263 0.000 1.039 30 V CA -0.728 61.687 62.300 0.192 0.000 0.913 30 V CB 1.603 33.524 31.823 0.163 0.000 0.983 30 V HN 0.213 nan 8.190 nan 0.000 0.460 31 H N 2.930 122.074 119.070 0.124 0.000 2.929 31 H HA 0.483 5.038 4.556 -0.000 0.000 0.317 31 H C 0.434 175.789 175.328 0.045 0.000 1.031 31 H CA 0.882 57.003 56.048 0.121 0.000 1.466 31 H CB 0.694 30.485 29.762 0.049 0.000 1.482 31 H HN 0.841 nan 8.280 nan 0.000 0.561 32 G N 4.025 112.625 108.800 -0.334 0.000 2.432 32 G HA2 0.431 4.390 3.960 -0.000 0.000 0.331 32 G HA3 0.431 4.390 3.960 -0.000 0.000 0.331 32 G C -1.273 173.314 174.900 -0.521 0.000 1.170 32 G CA -0.766 44.029 45.100 -0.508 0.000 0.943 32 G HN 0.685 nan 8.290 nan 0.000 0.483 33 Q N -0.233 119.110 119.800 -0.762 0.000 2.372 33 Q HA 0.406 4.746 4.340 -0.000 0.000 0.273 33 Q C -1.619 174.100 176.000 -0.467 0.000 1.078 33 Q CA -0.558 55.028 55.803 -0.361 0.000 0.806 33 Q CB 2.926 31.539 28.738 -0.209 0.000 1.332 33 Q HN 0.620 nan 8.270 nan 0.000 0.435 34 W N 1.423 122.665 121.300 -0.096 0.000 2.689 34 W HA 0.525 5.185 4.660 -0.000 0.000 0.340 34 W C -0.227 176.258 176.519 -0.056 0.000 1.060 34 W CA -0.439 56.894 57.345 -0.020 0.000 1.218 34 W CB 1.530 31.022 29.460 0.052 0.000 1.410 34 W HN 0.263 nan 8.180 nan 0.000 0.528 35 K N 2.259 122.766 120.400 0.178 0.000 2.435 35 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 35 K C -1.597 175.032 176.600 0.048 0.000 0.954 35 K CA -1.162 55.171 56.287 0.077 0.000 0.820 35 K CB 2.738 35.244 32.500 0.009 0.000 1.292 35 K HN 0.367 nan 8.250 nan 0.000 0.436 36 L N 2.749 123.980 121.223 0.012 0.000 2.381 36 L HA 0.327 4.667 4.340 -0.000 0.000 0.274 36 L C -0.388 176.473 176.870 -0.015 0.000 0.988 36 L CA -0.326 54.501 54.840 -0.022 0.000 0.824 36 L CB 1.040 43.084 42.059 -0.025 0.000 1.263 36 L HN 0.701 nan 8.230 nan 0.000 0.410 37 K N 3.688 124.075 120.400 -0.021 0.000 2.975 37 K HA -0.248 4.072 4.320 -0.000 0.000 0.257 37 K C 0.813 177.407 176.600 -0.011 0.000 1.005 37 K CA 0.751 57.030 56.287 -0.013 0.000 0.738 37 K CB -1.462 31.034 32.500 -0.006 0.000 1.236 37 K HN 1.189 nan 8.250 nan 0.000 0.483 38 G N -0.421 108.371 108.800 -0.013 0.000 2.179 38 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 38 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 38 G C -0.178 174.717 174.900 -0.008 0.000 0.977 38 G CA 0.350 45.442 45.100 -0.014 0.000 0.641 38 G HN 0.283 nan 8.290 nan 0.000 0.533 39 Q N 0.613 120.412 119.800 -0.001 0.000 2.290 39 Q HA 0.452 4.792 4.340 -0.000 0.000 0.259 39 Q C -2.486 173.523 176.000 0.015 0.000 0.941 39 Q CA -2.004 53.801 55.803 0.005 0.000 0.912 39 Q CB 1.668 30.409 28.738 0.006 0.000 1.244 39 Q HN 0.210 nan 8.270 nan 0.000 0.441 40 P HA 0.065 nan 4.420 nan 0.000 0.268 40 P C -0.519 176.807 177.300 0.044 0.000 1.205 40 P CA 0.118 63.236 63.100 0.031 0.000 0.771 40 P CB 0.532 32.246 31.700 0.022 0.000 0.858 41 L N 2.256 123.523 121.223 0.073 0.000 2.282 41 L HA 0.578 4.917 4.340 -0.000 0.000 0.288 41 L C 0.550 177.458 176.870 0.063 0.000 1.033 41 L CA -0.764 54.113 54.840 0.062 0.000 0.807 41 L CB 1.230 43.328 42.059 0.064 0.000 1.209 41 L HN 0.364 nan 8.230 nan 0.000 0.423 42 A N 3.003 125.848 122.820 0.041 0.000 2.310 42 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 42 A C 0.226 177.827 177.584 0.028 0.000 1.147 42 A CA -0.466 51.595 52.037 0.041 0.000 0.818 42 A CB 1.021 20.040 19.000 0.033 0.000 1.096 42 A HN 0.782 nan 8.150 nan 0.000 0.495 43 A N 1.840 124.679 122.820 0.032 0.000 2.511 43 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 43 A C 0.749 178.343 177.584 0.018 0.000 1.069 43 A CA 0.693 52.741 52.037 0.018 0.000 0.763 43 A CB -0.421 18.595 19.000 0.027 0.000 1.001 43 A HN 2.266 nan 8.150 nan 0.000 0.498 44 S N 1.405 117.114 115.700 0.014 0.000 2.643 44 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 44 S C -2.553 172.067 174.600 0.032 0.000 1.166 44 S CA -0.776 57.437 58.200 0.022 0.000 0.815 44 S CB 1.091 64.303 63.200 0.021 0.000 1.139 44 S HN 0.255 nan 8.310 nan 0.000 0.472 45 P HA -0.035 nan 4.420 nan 0.000 0.216 45 P C 0.246 177.617 177.300 0.119 0.000 1.150 45 P CA 1.478 64.613 63.100 0.059 0.000 0.843 45 P CB -0.152 31.569 31.700 0.034 0.000 0.787 46 D N -2.447 118.011 120.400 0.098 0.000 2.339 46 D HA 0.039 4.678 4.640 -0.000 0.000 0.217 46 D C 0.032 176.361 176.300 0.049 0.000 1.050 46 D CA 0.302 54.382 54.000 0.134 0.000 0.856 46 D CB -0.180 40.675 40.800 0.091 0.000 0.922 46 D HN 0.101 nan 8.370 nan 0.000 0.518 47 C N 1.789 121.096 119.300 0.011 0.000 2.654 47 C HA 0.362 4.822 4.460 -0.000 0.000 0.315 47 C C -0.777 174.173 174.990 -0.066 0.000 1.054 47 C CA -0.595 58.392 59.018 -0.051 0.000 1.419 47 C CB -0.714 27.006 27.740 -0.034 0.000 1.889 47 C HN 0.016 nan 8.230 nan 0.000 0.447 48 E N 4.518 124.650 120.200 -0.115 0.000 2.151 48 E HA 0.535 4.885 4.350 -0.000 0.000 0.275 48 E C -0.832 175.672 176.600 -0.160 0.000 0.936 48 E CA -0.272 56.071 56.400 -0.095 0.000 0.777 48 E CB 1.732 31.391 29.700 -0.068 0.000 1.108 48 E HN 0.649 nan 8.360 nan 0.000 0.401 49 I N 4.773 125.280 120.570 -0.105 0.000 2.382 49 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 49 I C -0.634 175.482 176.117 -0.001 0.000 1.007 49 I CA -0.665 60.571 61.300 -0.107 0.000 1.142 49 I CB 0.806 38.800 38.000 -0.010 0.000 1.289 49 I HN 0.325 nan 8.210 nan 0.000 0.453 50 I N 5.836 126.413 120.570 0.011 0.000 2.474 50 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 50 I C -0.164 175.967 176.117 0.024 0.000 1.005 50 I CA -0.555 60.751 61.300 0.011 0.000 1.113 50 I CB 1.876 39.857 38.000 -0.031 0.000 1.289 50 I HN 0.603 nan 8.210 nan 0.000 0.436 51 E N 3.749 123.918 120.200 -0.052 0.000 2.248 51 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 51 E C -1.379 175.139 176.600 -0.138 0.000 0.877 51 E CA -0.673 55.599 56.400 -0.213 0.000 0.759 51 E CB 2.818 32.376 29.700 -0.237 0.000 1.182 51 E HN 0.372 nan 8.360 nan 0.000 0.418 52 D N 2.198 122.507 120.400 -0.153 0.000 2.470 52 D HA 0.306 4.945 4.640 -0.000 0.000 0.233 52 D C 0.519 176.780 176.300 -0.064 0.000 1.372 52 D CA 0.559 54.512 54.000 -0.078 0.000 0.994 52 D CB 0.899 41.670 40.800 -0.047 0.000 1.377 52 D HN 0.621 nan 8.370 nan 0.000 0.586 53 G N 4.801 113.576 108.800 -0.043 0.000 2.629 53 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.313 53 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.313 53 G C 0.941 175.837 174.900 -0.006 0.000 1.217 53 G CA 0.642 45.734 45.100 -0.013 0.000 0.994 53 G HN 0.551 nan 8.290 nan 0.000 0.549 54 K N 0.789 121.202 120.400 0.020 0.000 2.418 54 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 54 K C 0.668 177.316 176.600 0.080 0.000 1.035 54 K CA 0.384 56.708 56.287 0.061 0.000 1.003 54 K CB 0.062 32.592 32.500 0.050 0.000 0.793 54 K HN 0.140 nan 8.250 nan 0.000 0.494 55 K N 1.367 121.776 120.400 0.014 0.000 2.201 55 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 55 K C -0.872 175.691 176.600 -0.063 0.000 1.027 55 K CA -0.265 56.033 56.287 0.018 0.000 0.909 55 K CB 1.179 33.684 32.500 0.009 0.000 1.062 55 K HN 0.035 nan 8.250 nan 0.000 0.465 56 H N 1.544 120.604 119.070 -0.016 0.000 2.489 56 H HA 0.493 5.049 4.556 -0.000 0.000 0.343 56 H C -0.488 174.991 175.328 0.252 0.000 1.086 56 H CA -0.412 55.691 56.048 0.091 0.000 1.198 56 H CB 1.199 30.871 29.762 -0.150 0.000 1.490 56 H HN 0.362 nan 8.280 nan 0.000 0.504 57 I N 3.062 123.833 120.570 0.335 0.000 2.582 57 I HA 0.231 4.400 4.170 -0.000 0.000 0.292 57 I C -1.272 174.711 176.117 -0.223 0.000 1.066 57 I CA -0.903 60.474 61.300 0.127 0.000 1.053 57 I CB 2.227 40.240 38.000 0.022 0.000 1.241 57 I HN 0.282 nan 8.210 nan 0.000 0.421 58 L N 7.619 128.506 121.223 -0.561 0.000 2.349 58 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 58 L C -1.237 175.450 176.870 -0.304 0.000 0.996 58 L CA -0.043 54.329 54.840 -0.779 0.000 0.825 58 L CB 1.221 42.368 42.059 -1.520 0.000 1.243 58 L HN 0.405 nan 8.230 nan 0.000 0.412 59 I N 6.311 126.720 120.570 -0.269 0.000 2.362 59 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 59 I C -0.866 175.082 176.117 -0.282 0.000 0.994 59 I CA -0.525 60.629 61.300 -0.242 0.000 1.158 59 I CB 1.548 39.370 38.000 -0.297 0.000 1.315 59 I HN 0.469 nan 8.210 nan 0.000 0.451 60 L N 6.473 127.568 121.223 -0.213 0.000 2.295 60 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 60 L C -0.204 176.578 176.870 -0.146 0.000 1.018 60 L CA -0.632 54.124 54.840 -0.140 0.000 0.841 60 L CB 0.516 42.566 42.059 -0.015 0.000 1.218 60 L HN 0.523 nan 8.230 nan 0.000 0.424 61 H N 3.100 122.177 119.070 0.011 0.000 2.482 61 H HA 0.120 4.676 4.556 -0.000 0.000 0.344 61 H C 0.444 175.784 175.328 0.020 0.000 1.151 61 H CA -0.311 55.746 56.048 0.015 0.000 1.300 61 H CB 1.415 31.181 29.762 0.007 0.000 1.494 61 H HN 0.642 nan 8.280 nan 0.000 0.542 62 N N 0.827 119.632 118.700 0.174 0.000 2.738 62 N HA -0.210 4.529 4.740 -0.000 0.000 0.249 62 N C -0.787 174.771 175.510 0.081 0.000 1.047 62 N CA -0.364 52.747 53.050 0.102 0.000 0.707 62 N CB -0.714 37.819 38.487 0.078 0.000 0.937 62 N HN 0.373 nan 8.380 nan 0.000 0.545 63 C N 1.077 120.425 119.300 0.081 0.000 2.634 63 C HA 0.097 4.556 4.460 -0.000 0.000 0.417 63 C C 0.647 175.673 174.990 0.060 0.000 1.334 63 C CA -0.051 59.006 59.018 0.064 0.000 1.829 63 C CB 0.820 28.596 27.740 0.061 0.000 2.665 63 C HN 0.371 nan 8.230 nan 0.000 0.614 64 Q N 1.566 121.396 119.800 0.050 0.000 2.433 64 Q HA 0.373 4.713 4.340 -0.000 0.000 0.279 64 Q C 0.857 176.881 176.000 0.040 0.000 1.105 64 Q CA -0.755 55.075 55.803 0.045 0.000 0.815 64 Q CB 1.344 30.105 28.738 0.038 0.000 1.403 64 Q HN 0.653 nan 8.270 nan 0.000 0.435 65 L N 0.515 121.762 121.223 0.039 0.000 2.051 65 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 65 L C 1.852 178.739 176.870 0.027 0.000 1.076 65 L CA 1.995 56.855 54.840 0.033 0.000 0.758 65 L CB -0.544 41.535 42.059 0.033 0.000 0.890 65 L HN 0.869 nan 8.230 nan 0.000 0.433 66 G N -0.946 107.869 108.800 0.025 0.000 2.559 66 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.216 66 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.216 66 G C 1.494 176.405 174.900 0.020 0.000 1.126 66 G CA 0.226 45.338 45.100 0.020 0.000 0.778 66 G HN 0.308 nan 8.290 nan 0.000 0.543 67 M N 0.660 120.275 119.600 0.024 0.000 2.558 67 M HA 0.070 4.550 4.480 -0.000 0.000 0.255 67 M C 0.743 177.058 176.300 0.026 0.000 1.113 67 M CA 0.197 55.511 55.300 0.024 0.000 1.097 67 M CB 0.054 32.673 32.600 0.031 0.000 1.426 67 M HN -0.133 nan 8.290 nan 0.000 0.488 68 T N 1.853 116.423 114.554 0.026 0.000 2.866 68 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 68 T C 0.493 175.205 174.700 0.020 0.000 1.005 68 T CA 0.798 62.914 62.100 0.027 0.000 1.162 68 T CB 0.124 69.005 68.868 0.021 0.000 0.968 68 T HN 0.666 nan 8.240 nan 0.000 0.530 69 G N 2.362 111.175 108.800 0.022 0.000 2.343 69 G HA2 0.263 4.223 3.960 -0.000 0.000 0.289 69 G HA3 0.263 4.223 3.960 -0.000 0.000 0.289 69 G C -1.506 173.393 174.900 -0.002 0.000 1.295 69 G CA -0.965 44.140 45.100 0.009 0.000 0.869 69 G HN 0.689 nan 8.290 nan 0.000 0.522 70 E N -0.215 119.976 120.200 -0.016 0.000 2.223 70 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 70 E C -0.412 176.138 176.600 -0.083 0.000 1.046 70 E CA -0.472 55.907 56.400 -0.034 0.000 0.857 70 E CB 1.196 30.883 29.700 -0.022 0.000 1.055 70 E HN 0.310 nan 8.360 nan 0.000 0.409 71 V N 4.611 124.421 119.914 -0.173 0.000 2.439 71 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 71 V C -0.038 175.979 176.094 -0.129 0.000 1.039 71 V CA -0.183 61.959 62.300 -0.263 0.000 0.913 71 V CB 1.220 32.555 31.823 -0.814 0.000 0.983 71 V HN 0.787 nan 8.190 nan 0.000 0.460 72 S N 5.051 120.732 115.700 -0.030 0.000 2.569 72 S HA 0.844 5.314 4.470 -0.000 0.000 0.280 72 S C -1.155 173.414 174.600 -0.053 0.000 1.111 72 S CA -0.689 57.489 58.200 -0.037 0.000 0.887 72 S CB 2.280 65.449 63.200 -0.052 0.000 1.095 72 S HN 0.553 nan 8.310 nan 0.000 0.476 73 F N 0.819 120.553 119.950 -0.361 0.000 2.588 73 F HA 0.708 5.235 4.527 -0.000 0.000 0.310 73 F C -0.842 174.699 175.800 -0.430 0.000 1.082 73 F CA -0.351 57.275 58.000 -0.623 0.000 0.929 73 F CB 2.040 40.406 39.000 -1.056 0.000 1.254 73 F HN 0.864 nan 8.300 nan 0.000 0.455 74 Q N 3.889 122.941 119.800 -1.247 0.000 2.309 74 Q HA 0.771 5.111 4.340 -0.000 0.000 0.273 74 Q C -2.133 173.210 176.000 -1.096 0.000 1.040 74 Q CA -0.965 54.342 55.803 -0.826 0.000 0.834 74 Q CB 2.248 30.728 28.738 -0.429 0.000 1.345 74 Q HN 0.940 nan 8.270 nan 0.000 0.414 75 A N 2.503 124.953 122.820 -0.616 0.000 2.402 75 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 75 A C 0.155 177.644 177.584 -0.157 0.000 1.051 75 A CA 0.319 52.136 52.037 -0.366 0.000 0.716 75 A CB 1.026 19.897 19.000 -0.215 0.000 1.223 75 A HN 1.464 nan 8.150 nan 0.000 0.425 76 A N 2.847 125.605 122.820 -0.102 0.000 5.318 76 A HA -0.388 3.931 4.320 -0.000 0.000 0.329 76 A C 1.372 178.911 177.584 -0.074 0.000 1.789 76 A CA 2.780 54.782 52.037 -0.058 0.000 0.711 76 A CB -1.730 17.257 19.000 -0.022 0.000 1.398 76 A HN 2.225 nan 8.150 nan 0.000 0.392 77 N N -1.120 117.549 118.700 -0.051 0.000 2.422 77 N HA 0.235 4.974 4.740 -0.000 0.000 0.181 77 N C 0.661 176.140 175.510 -0.052 0.000 1.080 77 N CA 1.406 54.427 53.050 -0.048 0.000 0.893 77 N CB 0.043 38.512 38.487 -0.029 0.000 0.973 77 N HN 0.998 nan 8.380 nan 0.000 0.456 78 T N 0.108 114.633 114.554 -0.049 0.000 2.869 78 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 78 T C -0.755 173.916 174.700 -0.047 0.000 0.987 78 T CA -0.466 61.616 62.100 -0.030 0.000 1.109 78 T CB 0.581 69.451 68.868 0.003 0.000 0.932 78 T HN 0.166 nan 8.240 nan 0.000 0.518 79 K N 2.774 123.155 120.400 -0.032 0.000 2.426 79 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 79 K C -1.147 175.447 176.600 -0.010 0.000 0.941 79 K CA -0.878 55.384 56.287 -0.042 0.000 0.808 79 K CB 2.300 34.763 32.500 -0.061 0.000 1.265 79 K HN 0.534 nan 8.250 nan 0.000 0.432 80 S N 0.474 116.170 115.700 -0.007 0.000 2.537 80 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 80 S C -1.975 172.613 174.600 -0.020 0.000 1.142 80 S CA -0.531 57.662 58.200 -0.011 0.000 0.870 80 S CB 1.526 64.711 63.200 -0.024 0.000 1.112 80 S HN 0.710 nan 8.310 nan 0.000 0.466 81 A N 1.748 124.562 122.820 -0.009 0.000 2.539 81 A HA 1.045 5.365 4.320 -0.000 0.000 0.296 81 A C -0.632 176.963 177.584 0.020 0.000 1.073 81 A CA -0.146 51.885 52.037 -0.011 0.000 0.700 81 A CB 1.432 20.421 19.000 -0.018 0.000 1.296 81 A HN 1.820 nan 8.150 nan 0.000 0.405 82 A N 0.822 123.655 122.820 0.021 0.000 2.599 82 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 82 A C -1.273 176.366 177.584 0.092 0.000 1.101 82 A CA -0.719 51.374 52.037 0.094 0.000 0.674 82 A CB 0.932 20.050 19.000 0.197 0.000 1.277 82 A HN 0.736 nan 8.150 nan 0.000 0.419 83 N N 0.828 119.617 118.700 0.148 0.000 2.456 83 N HA 0.369 5.109 4.740 -0.000 0.000 0.288 83 N C -1.255 174.407 175.510 0.252 0.000 1.059 83 N CA -0.287 52.844 53.050 0.135 0.000 0.946 83 N CB 1.391 39.929 38.487 0.085 0.000 1.150 83 N HN 0.605 nan 8.380 nan 0.000 0.479 84 L N 2.875 124.230 121.223 0.220 0.000 2.264 84 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 84 L C -0.127 176.811 176.870 0.112 0.000 1.044 84 L CA -0.353 54.650 54.840 0.271 0.000 0.807 84 L CB 0.668 42.867 42.059 0.233 0.000 1.192 84 L HN 0.410 nan 8.230 nan 0.000 0.425 85 K N 4.933 125.370 120.400 0.062 0.000 2.394 85 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 85 K C -1.570 175.012 176.600 -0.029 0.000 0.967 85 K CA -0.601 55.691 56.287 0.008 0.000 0.855 85 K CB 1.682 34.172 32.500 -0.017 0.000 1.101 85 K HN 0.426 nan 8.250 nan 0.000 0.433 86 V N 5.279 125.186 119.914 -0.012 0.000 2.427 86 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 86 V C -0.352 175.729 176.094 -0.022 0.000 1.034 86 V CA -0.588 61.700 62.300 -0.020 0.000 0.893 86 V CB 1.165 32.999 31.823 0.019 0.000 0.982 86 V HN 0.828 nan 8.190 nan 0.000 0.452 87 K N 2.858 123.233 120.400 -0.042 0.000 2.477 87 K HA 0.680 5.000 4.320 -0.000 0.000 0.255 87 K C -0.973 175.729 176.600 0.170 0.000 0.952 87 K CA -0.897 55.399 56.287 0.015 0.000 0.826 87 K CB 2.670 35.132 32.500 -0.063 0.000 1.331 87 K HN 0.509 nan 8.250 nan 0.000 0.437 88 E N 1.090 121.394 120.200 0.173 0.000 2.313 88 E HA 0.271 4.621 4.350 -0.000 0.000 0.276 88 E C 0.245 177.008 176.600 0.272 0.000 1.031 88 E CA -0.382 56.136 56.400 0.197 0.000 0.857 88 E CB 1.185 30.948 29.700 0.104 0.000 1.040 88 E HN 0.509 nan 8.360 nan 0.000 0.408 89 L N 0.000 121.326 121.223 0.171 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 89 L CB 0.000 41.748 42.059 -0.518 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502