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 2eil_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -1.375 114.325 115.700 -0.000 0.000 2.607 2 S HA 0.886 5.356 4.470 -0.000 0.000 0.273 2 S C -0.110 174.490 174.600 0.000 0.000 1.148 2 S CA 0.253 58.453 58.200 -0.000 0.000 0.833 2 S CB 1.418 64.618 63.200 0.000 0.000 1.130 2 S HN 2.137 nan 8.310 nan 0.000 0.470 3 G N -0.758 108.042 108.800 -0.000 0.000 2.341 3 G HA2 0.682 4.642 3.960 -0.000 0.000 0.299 3 G HA3 0.682 4.642 3.960 -0.000 0.000 0.299 3 G C -0.306 174.594 174.900 -0.000 0.000 1.274 3 G CA -0.039 45.061 45.100 0.000 0.000 0.853 3 G HN 1.396 nan 8.290 nan 0.000 0.493 4 G N -2.603 106.197 108.800 -0.000 0.000 3.302 4 G HA2 0.656 4.616 3.960 -0.000 0.000 0.170 4 G HA3 0.656 4.616 3.960 -0.000 0.000 0.170 4 G C 0.952 175.852 174.900 -0.000 0.000 1.119 4 G CA 0.793 45.893 45.100 -0.000 0.000 0.826 4 G HN 2.376 nan 8.290 nan 0.000 0.646 5 G N -2.183 106.617 108.800 -0.000 0.000 2.176 5 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.232 5 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.232 5 G C -0.010 174.889 174.900 -0.001 0.000 0.986 5 G CA 0.349 45.449 45.100 -0.001 0.000 0.643 5 G HN 1.309 nan 8.290 nan 0.000 0.522 6 V N 3.555 123.469 119.914 -0.001 0.000 2.370 6 V HA 0.538 4.658 4.120 -0.000 0.000 0.283 6 V C -0.825 175.268 176.094 -0.001 0.000 1.023 6 V CA -1.313 60.987 62.300 -0.001 0.000 0.857 6 V CB 1.495 33.317 31.823 -0.001 0.000 0.985 6 V HN 0.337 nan 8.190 nan 0.000 0.443 7 P HA 0.223 nan 4.420 nan 0.000 0.270 7 P C -0.204 177.095 177.300 -0.002 0.000 1.223 7 P CA -0.039 63.060 63.100 -0.002 0.000 0.785 7 P CB 0.657 32.355 31.700 -0.002 0.000 0.923 8 T N -2.540 112.013 114.554 -0.001 0.000 2.948 8 T HA 0.221 4.571 4.350 -0.000 0.000 0.285 8 T C 0.837 175.535 174.700 -0.002 0.000 1.019 8 T CA -0.597 61.503 62.100 -0.001 0.000 1.013 8 T CB 1.061 69.929 68.868 -0.000 0.000 1.117 8 T HN 0.183 nan 8.240 nan 0.000 0.533 9 D N 0.136 120.535 120.400 -0.002 0.000 2.117 9 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 9 D C 1.837 178.136 176.300 -0.002 0.000 0.987 9 D CA 1.368 55.366 54.000 -0.004 0.000 0.829 9 D CB -0.208 40.589 40.800 -0.004 0.000 0.961 9 D HN 0.829 nan 8.370 nan 0.000 0.460 10 E N 1.210 121.410 120.200 0.000 0.000 2.118 10 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 10 E C 1.618 178.219 176.600 0.002 0.000 0.992 10 E CA 1.381 57.782 56.400 0.002 0.000 0.804 10 E CB -0.016 29.687 29.700 0.004 0.000 0.741 10 E HN 0.357 nan 8.360 nan 0.000 0.458 11 E N -0.776 119.425 120.200 0.001 0.000 2.190 11 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 11 E C 1.814 178.414 176.600 -0.001 0.000 0.978 11 E CA 0.774 57.175 56.400 0.001 0.000 0.839 11 E CB 0.113 29.813 29.700 0.001 0.000 0.787 11 E HN 0.271 nan 8.360 nan 0.000 0.473 12 Q N 0.138 119.937 119.800 -0.003 0.000 2.280 12 Q HA 0.247 4.587 4.340 -0.000 0.000 0.244 12 Q C -0.002 175.994 176.000 -0.007 0.000 0.847 12 Q CA -0.094 55.706 55.803 -0.004 0.000 0.945 12 Q CB 0.769 29.504 28.738 -0.004 0.000 1.115 12 Q HN 0.108 nan 8.270 nan 0.000 0.513 13 A N 0.639 123.454 122.820 -0.008 0.000 2.531 13 A HA 0.319 4.639 4.320 -0.000 0.000 0.236 13 A C 0.141 177.717 177.584 -0.014 0.000 1.062 13 A CA 0.685 52.714 52.037 -0.013 0.000 0.760 13 A CB 0.601 19.592 19.000 -0.014 0.000 0.995 13 A HN 0.265 nan 8.150 nan 0.000 0.501 14 T N 0.326 114.868 114.554 -0.020 0.000 2.716 14 T HA 0.660 5.010 4.350 -0.000 0.000 0.286 14 T C 0.895 175.576 174.700 -0.032 0.000 1.052 14 T CA 1.079 63.167 62.100 -0.020 0.000 1.024 14 T CB 0.650 69.508 68.868 -0.016 0.000 1.349 14 T HN 2.511 nan 8.240 nan 0.000 0.525 15 G N 1.079 109.861 108.800 -0.030 0.000 2.602 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.306 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.306 15 G C 0.905 175.760 174.900 -0.074 0.000 1.301 15 G CA 0.712 45.786 45.100 -0.044 0.000 0.974 15 G HN 0.995 nan 8.290 nan 0.000 0.547 16 L N 1.018 122.171 121.223 -0.116 0.000 2.083 16 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 16 L C 2.721 179.474 176.870 -0.195 0.000 1.083 16 L CA 3.021 57.730 54.840 -0.219 0.000 0.752 16 L CB -0.761 41.132 42.059 -0.276 0.000 0.899 16 L HN 0.832 nan 8.230 nan 0.000 0.433 17 E N -0.555 119.571 120.200 -0.124 0.000 2.085 17 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 17 E C 2.412 178.974 176.600 -0.064 0.000 0.994 17 E CA 1.462 57.809 56.400 -0.089 0.000 0.801 17 E CB -0.168 29.496 29.700 -0.059 0.000 0.743 17 E HN 0.502 nan 8.360 nan 0.000 0.453 18 R N 0.425 120.895 120.500 -0.051 0.000 2.066 18 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 18 R C 2.208 178.499 176.300 -0.015 0.000 1.131 18 R CA 1.770 57.854 56.100 -0.026 0.000 0.955 18 R CB -0.048 30.241 30.300 -0.018 0.000 0.851 18 R HN 0.231 nan 8.270 nan 0.000 0.432 19 E N -0.248 119.936 120.200 -0.027 0.000 2.058 19 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 19 E C 1.997 178.628 176.600 0.052 0.000 0.997 19 E CA 1.740 58.152 56.400 0.021 0.000 0.801 19 E CB -0.027 29.694 29.700 0.035 0.000 0.746 19 E HN 0.174 nan 8.360 nan 0.000 0.450 20 V N 1.594 121.500 119.914 -0.013 0.000 2.332 20 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 20 V C 2.400 178.516 176.094 0.037 0.000 1.055 20 V CA 1.983 64.303 62.300 0.035 0.000 1.038 20 V CB -0.444 31.354 31.823 -0.042 0.000 0.651 20 V HN 0.364 nan 8.190 nan 0.000 0.450 21 M N -0.741 118.865 119.600 0.010 0.000 2.117 21 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 21 M C 2.089 178.403 176.300 0.023 0.000 1.065 21 M CA 1.985 57.292 55.300 0.012 0.000 1.114 21 M CB -0.120 32.481 32.600 0.001 0.000 1.361 21 M HN 0.271 nan 8.290 nan 0.000 0.408 22 L N -0.074 121.166 121.223 0.028 0.000 2.044 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 22 L C 2.806 179.701 176.870 0.042 0.000 1.075 22 L CA 1.107 55.967 54.840 0.033 0.000 0.747 22 L CB -1.028 41.051 42.059 0.035 0.000 0.903 22 L HN 0.381 nan 8.230 nan 0.000 0.435 23 A N 0.218 123.071 122.820 0.056 0.000 1.908 23 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 23 A C 2.521 180.134 177.584 0.049 0.000 1.181 23 A CA 1.812 53.884 52.037 0.058 0.000 0.627 23 A CB -0.747 18.304 19.000 0.086 0.000 0.818 23 A HN 0.407 nan 8.150 nan 0.000 0.445 24 A N -0.328 122.521 122.820 0.048 0.000 1.972 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.227 179.829 177.584 0.029 0.000 1.169 24 A CA 1.779 53.839 52.037 0.038 0.000 0.635 24 A CB -0.494 18.526 19.000 0.034 0.000 0.810 24 A HN 0.599 nan 8.150 nan 0.000 0.446 25 R N 0.064 120.581 120.500 0.028 0.000 2.092 25 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 25 R C 1.501 177.816 176.300 0.025 0.000 1.119 25 R CA 1.741 57.855 56.100 0.024 0.000 0.970 25 R CB -0.202 30.112 30.300 0.023 0.000 0.864 25 R HN 0.459 nan 8.270 nan 0.000 0.440 26 K N -0.774 119.644 120.400 0.030 0.000 2.487 26 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 26 K C 0.644 177.260 176.600 0.027 0.000 1.027 26 K CA 0.551 56.856 56.287 0.030 0.000 1.054 26 K CB 0.510 33.033 32.500 0.039 0.000 0.824 26 K HN 0.494 nan 8.250 nan 0.000 0.510 27 G N 1.750 110.566 108.800 0.026 0.000 2.147 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 27 G C -0.298 174.616 174.900 0.024 0.000 1.005 27 G CA 0.062 45.175 45.100 0.023 0.000 0.713 27 G HN 0.355 nan 8.290 nan 0.000 0.515 28 Q N -0.764 119.052 119.800 0.027 0.000 2.241 28 Q HA 0.608 4.948 4.340 -0.000 0.000 0.262 28 Q C -0.671 175.344 176.000 0.026 0.000 1.014 28 Q CA -0.681 55.136 55.803 0.023 0.000 0.885 28 Q CB 1.465 30.216 28.738 0.022 0.000 1.311 28 Q HN 0.122 nan 8.270 nan 0.000 0.461 29 D N 0.452 120.859 120.400 0.012 0.000 2.772 29 D HA 0.200 4.840 4.640 -0.000 0.000 0.326 29 D C -1.858 174.422 176.300 -0.033 0.000 1.207 29 D CA -1.632 52.377 54.000 0.015 0.000 0.777 29 D CB 0.772 41.584 40.800 0.019 0.000 1.169 29 D HN 0.261 nan 8.370 nan 0.000 0.506 30 P HA -0.112 nan 4.420 nan 0.000 0.222 30 P C 0.454 177.437 177.300 -0.528 0.000 1.147 30 P CA 0.708 63.624 63.100 -0.305 0.000 0.790 30 P CB 0.087 31.554 31.700 -0.389 0.000 0.780 31 Y N 0.025 120.322 120.300 -0.004 0.000 2.625 31 Y HA 0.234 4.784 4.550 -0.000 0.000 0.285 31 Y C 0.680 176.576 175.900 -0.006 0.000 1.168 31 Y CA -0.547 57.550 58.100 -0.006 0.000 1.250 31 Y CB -0.808 37.648 38.460 -0.008 0.000 1.130 31 Y HN -0.079 nan 8.280 nan 0.000 0.526 32 N N 0.858 119.580 118.700 0.038 0.000 2.714 32 N HA -0.254 4.486 4.740 -0.000 0.000 0.252 32 N C 0.691 176.230 175.510 0.048 0.000 1.014 32 N CA 0.888 53.956 53.050 0.030 0.000 0.735 32 N CB -1.125 37.369 38.487 0.012 0.000 0.924 32 N HN 0.519 nan 8.380 nan 0.000 0.540 33 I N -0.355 120.251 120.570 0.060 0.000 2.716 33 I HA -0.017 4.153 4.170 -0.000 0.000 0.259 33 I C 1.083 177.219 176.117 0.032 0.000 1.172 33 I CA 0.828 62.158 61.300 0.049 0.000 1.478 33 I CB 0.182 38.216 38.000 0.058 0.000 1.104 33 I HN 0.144 nan 8.210 nan 0.000 0.439 34 L N 0.470 121.709 121.223 0.028 0.000 2.334 34 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 34 L C 0.127 177.007 176.870 0.017 0.000 1.020 34 L CA -0.889 53.963 54.840 0.021 0.000 0.812 34 L CB 1.344 43.415 42.059 0.020 0.000 1.264 34 L HN -0.084 nan 8.230 nan 0.000 0.439 35 A N 3.144 125.973 122.820 0.014 0.000 2.309 35 A HA 0.587 4.907 4.320 -0.000 0.000 0.290 35 A C -2.140 175.452 177.584 0.013 0.000 1.206 35 A CA -1.182 50.862 52.037 0.012 0.000 0.850 35 A CB -0.403 18.602 19.000 0.009 0.000 1.118 35 A HN 0.471 nan 8.150 nan 0.000 0.523 36 P HA 0.287 nan 4.420 nan 0.000 0.271 36 P C -0.754 176.558 177.300 0.020 0.000 1.218 36 P CA -0.283 62.829 63.100 0.020 0.000 0.780 36 P CB 0.718 32.434 31.700 0.027 0.000 0.901 37 K N 1.206 121.616 120.400 0.017 0.000 2.174 37 K HA 0.553 4.873 4.320 -0.000 0.000 0.275 37 K C 0.181 176.789 176.600 0.013 0.000 1.015 37 K CA -0.380 55.915 56.287 0.012 0.000 0.933 37 K CB 0.664 33.169 32.500 0.008 0.000 1.025 37 K HN 0.544 nan 8.250 nan 0.000 0.463 38 A N 1.861 124.686 122.820 0.008 0.000 2.371 38 A HA 0.399 4.719 4.320 -0.000 0.000 0.257 38 A C 0.482 178.056 177.584 -0.016 0.000 1.089 38 A CA -0.233 51.803 52.037 -0.003 0.000 0.794 38 A CB -0.129 18.866 19.000 -0.007 0.000 1.029 38 A HN 0.837 nan 8.150 nan 0.000 0.488 39 T N -1.085 113.450 114.554 -0.032 0.000 2.865 39 T HA 0.325 4.675 4.350 -0.000 0.000 0.302 39 T C 1.425 176.101 174.700 -0.040 0.000 1.078 39 T CA 0.281 62.362 62.100 -0.032 0.000 0.942 39 T CB 0.123 68.968 68.868 -0.037 0.000 1.387 39 T HN 1.205 nan 8.240 nan 0.000 0.557 40 S N -1.088 114.591 115.700 -0.036 0.000 2.515 40 S HA 0.220 4.690 4.470 -0.000 0.000 0.231 40 S C 2.002 176.579 174.600 -0.038 0.000 0.987 40 S CA 0.513 58.695 58.200 -0.031 0.000 0.936 40 S CB -1.326 61.860 63.200 -0.024 0.000 0.766 40 S HN 2.046 nan 8.310 nan 0.000 0.528 41 G N 1.633 110.397 108.800 -0.061 0.000 2.166 41 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 41 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 41 G C 0.317 175.246 174.900 0.048 0.000 0.986 41 G CA 0.786 45.842 45.100 -0.073 0.000 0.683 41 G HN 1.185 nan 8.290 nan 0.000 0.527 42 T N -2.801 111.755 114.554 0.003 0.000 2.754 42 T HA 0.475 4.825 4.350 -0.000 0.000 0.286 42 T C 1.451 175.969 174.700 -0.304 0.000 0.997 42 T CA 0.579 62.661 62.100 -0.030 0.000 0.982 42 T CB 1.404 70.239 68.868 -0.055 0.000 1.027 42 T HN 0.254 nan 8.240 nan 0.000 0.529 43 K N 0.082 120.143 120.400 -0.565 0.000 2.097 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 43 K C 1.931 178.340 176.600 -0.318 0.000 1.049 43 K CA 1.723 57.568 56.287 -0.738 0.000 0.933 43 K CB -0.150 32.087 32.500 -0.439 0.000 0.717 43 K HN 0.675 nan 8.250 nan 0.000 0.442 44 E N 0.329 120.415 120.200 -0.190 0.000 2.158 44 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 44 E C 0.094 176.644 176.600 -0.084 0.000 0.982 44 E CA 0.873 57.209 56.400 -0.107 0.000 0.823 44 E CB 0.181 29.838 29.700 -0.072 0.000 0.766 44 E HN 0.195 nan 8.360 nan 0.000 0.468 45 D N 0.511 120.858 120.400 -0.089 0.000 2.634 45 D HA 0.126 4.766 4.640 -0.000 0.000 0.318 45 D C -2.630 173.633 176.300 -0.062 0.000 1.226 45 D CA -2.641 51.323 54.000 -0.059 0.000 0.899 45 D CB 0.510 41.284 40.800 -0.044 0.000 1.025 45 D HN -0.099 nan 8.370 nan 0.000 0.501 46 P HA 0.116 nan 4.420 nan 0.000 0.274 46 P C -0.241 177.034 177.300 -0.042 0.000 1.237 46 P CA -0.501 62.576 63.100 -0.039 0.000 0.793 46 P CB 0.921 32.625 31.700 0.007 0.000 0.977 47 N N 1.535 120.174 118.700 -0.102 0.000 2.442 47 N HA 0.119 4.859 4.740 -0.000 0.000 0.265 47 N C -0.364 175.185 175.510 0.065 0.000 1.138 47 N CA -0.170 52.845 53.050 -0.059 0.000 0.956 47 N CB 0.181 38.560 38.487 -0.181 0.000 1.067 47 N HN 0.290 nan 8.380 nan 0.000 0.474 48 L N 3.378 124.639 121.223 0.063 0.000 2.278 48 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 48 L C 0.135 177.062 176.870 0.096 0.000 1.072 48 L CA -0.409 54.478 54.840 0.079 0.000 0.819 48 L CB 0.603 42.692 42.059 0.050 0.000 1.176 48 L HN 0.159 nan 8.230 nan 0.000 0.435 49 V N 6.773 126.756 119.914 0.115 0.000 2.318 49 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 49 V C -1.983 174.145 176.094 0.057 0.000 1.030 49 V CA -1.602 60.752 62.300 0.091 0.000 0.844 49 V CB 1.374 33.259 31.823 0.103 0.000 1.015 49 V HN 0.618 nan 8.190 nan 0.000 0.460 50 P HA 0.340 nan 4.420 nan 0.000 0.271 50 P C -0.397 176.910 177.300 0.012 0.000 1.218 50 P CA 0.136 63.252 63.100 0.025 0.000 0.780 50 P CB 0.978 32.684 31.700 0.010 0.000 0.901 51 S N 0.903 116.611 115.700 0.014 0.000 2.565 51 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 51 S C 0.366 174.946 174.600 -0.033 0.000 1.153 51 S CA -0.747 57.447 58.200 -0.010 0.000 0.835 51 S CB 0.540 63.745 63.200 0.008 0.000 1.122 51 S HN 0.405 nan 8.310 nan 0.000 0.462 52 I N 0.521 121.010 120.570 -0.135 0.000 3.968 52 I HA 0.357 4.527 4.170 -0.000 0.000 0.328 52 I C 0.524 176.373 176.117 -0.446 0.000 1.290 52 I CA -0.100 60.949 61.300 -0.419 0.000 1.163 52 I CB -0.058 37.596 38.000 -0.577 0.000 1.024 52 I HN 0.523 nan 8.210 nan 0.000 0.413 53 T N -0.768 113.688 114.554 -0.163 0.000 2.598 53 T HA 0.273 4.623 4.350 -0.000 0.000 0.254 53 T C 0.718 175.417 174.700 -0.002 0.000 0.889 53 T CA -0.199 61.853 62.100 -0.079 0.000 1.091 53 T CB 0.417 69.254 68.868 -0.051 0.000 1.437 53 T HN 0.307 nan 8.240 nan 0.000 0.542 54 N N 0.887 119.595 118.700 0.015 0.000 2.270 54 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 54 N C -0.217 175.326 175.510 0.054 0.000 1.117 54 N CA -0.470 52.608 53.050 0.046 0.000 0.845 54 N CB 0.222 38.740 38.487 0.052 0.000 0.980 54 N HN 0.687 nan 8.380 nan 0.000 0.486 55 K N -0.316 120.106 120.400 0.037 0.000 2.578 55 K HA 0.408 4.728 4.320 -0.000 0.000 0.269 55 K C -1.737 174.992 176.600 0.215 0.000 0.941 55 K CA -0.960 55.355 56.287 0.047 0.000 0.847 55 K CB 2.077 34.455 32.500 -0.205 0.000 1.397 55 K HN -0.062 nan 8.250 nan 0.000 0.422 56 R N 2.621 123.245 120.500 0.207 0.000 2.626 56 R HA 0.427 4.767 4.340 -0.000 0.000 0.274 56 R C -1.063 175.134 176.300 -0.171 0.000 1.031 56 R CA -0.757 55.382 56.100 0.065 0.000 0.898 56 R CB 1.566 31.857 30.300 -0.015 0.000 1.222 56 R HN 0.755 nan 8.270 nan 0.000 0.455 57 I N 3.926 124.173 120.570 -0.538 0.000 2.533 57 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 57 I C -0.097 175.742 176.117 -0.464 0.000 1.109 57 I CA -0.267 60.599 61.300 -0.723 0.000 1.412 57 I CB 1.284 38.739 38.000 -0.907 0.000 1.396 57 I HN 0.217 nan 8.210 nan 0.000 0.543 58 V N 5.426 124.951 119.914 -0.648 0.000 2.513 58 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 58 V C 0.477 176.142 176.094 -0.715 0.000 1.035 58 V CA -0.488 61.346 62.300 -0.776 0.000 0.889 58 V CB 1.795 32.830 31.823 -1.314 0.000 0.988 58 V HN 0.897 nan 8.190 nan 0.000 0.440 59 G N 2.118 110.580 108.800 -0.562 0.000 2.487 59 G HA2 0.482 4.442 3.960 -0.000 0.000 0.314 59 G HA3 0.482 4.442 3.960 -0.000 0.000 0.314 59 G C -0.902 173.610 174.900 -0.646 0.000 1.267 59 G CA -0.331 44.212 45.100 -0.927 0.000 0.937 59 G HN 0.815 nan 8.290 nan 0.000 0.481 60 C N 4.711 123.709 119.300 -0.503 0.000 2.264 60 C HA 0.599 5.059 4.460 -0.000 0.000 0.324 60 C C 0.376 175.254 174.990 -0.187 0.000 1.267 60 C CA -0.876 58.033 59.018 -0.183 0.000 1.618 60 C CB -0.985 26.807 27.740 0.088 0.000 2.278 60 C HN 0.598 nan 8.230 nan 0.000 0.499 61 I N 7.946 128.436 120.570 -0.132 0.000 2.257 61 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 61 I C 1.451 177.543 176.117 -0.042 0.000 1.137 61 I CA -0.373 60.862 61.300 -0.109 0.000 1.255 61 I CB 0.155 38.097 38.000 -0.098 0.000 1.485 61 I HN 0.797 nan 8.210 nan 0.000 0.534 62 C N 2.962 122.244 119.300 -0.029 0.000 2.363 62 C HA -0.204 4.256 4.460 -0.000 0.000 0.274 62 C C 1.224 176.209 174.990 -0.007 0.000 1.183 62 C CA 1.014 60.030 59.018 -0.003 0.000 1.771 62 C CB -1.155 26.581 27.740 -0.006 0.000 2.059 62 C HN 0.629 nan 8.230 nan 0.000 0.455 63 E N -0.575 119.616 120.200 -0.015 0.000 2.256 63 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 63 E C -0.669 175.922 176.600 -0.016 0.000 0.892 63 E CA -0.464 55.929 56.400 -0.012 0.000 0.775 63 E CB 1.284 30.978 29.700 -0.011 0.000 1.207 63 E HN 0.345 nan 8.360 nan 0.000 0.420 64 E N 1.450 121.643 120.200 -0.012 0.000 2.452 64 E HA -0.127 4.223 4.350 -0.000 0.000 0.261 64 E C -0.677 175.915 176.600 -0.012 0.000 0.987 64 E CA 0.556 56.949 56.400 -0.012 0.000 0.926 64 E CB 0.197 29.892 29.700 -0.009 0.000 0.934 64 E HN 0.452 nan 8.360 nan 0.000 0.452 65 D N 1.331 121.723 120.400 -0.014 0.000 2.981 65 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 65 D C -0.853 175.439 176.300 -0.014 0.000 1.049 65 D CA 0.660 54.653 54.000 -0.012 0.000 1.003 65 D CB -1.326 39.469 40.800 -0.008 0.000 1.085 65 D HN 0.420 nan 8.370 nan 0.000 0.432 66 N N -0.217 118.471 118.700 -0.020 0.000 2.518 66 N HA 0.231 4.971 4.740 -0.000 0.000 0.266 66 N C 1.278 176.773 175.510 -0.024 0.000 1.196 66 N CA 0.750 53.786 53.050 -0.023 0.000 0.947 66 N CB 1.020 39.487 38.487 -0.034 0.000 1.098 66 N HN 0.153 nan 8.380 nan 0.000 0.450 67 S N -0.598 115.092 115.700 -0.016 0.000 2.486 67 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 67 S C 0.550 175.144 174.600 -0.010 0.000 1.011 67 S CA 0.101 58.297 58.200 -0.008 0.000 0.921 67 S CB -0.070 63.131 63.200 0.002 0.000 0.785 67 S HN 0.442 nan 8.310 nan 0.000 0.517 68 T N 3.130 117.672 114.554 -0.019 0.000 2.780 68 T HA 0.542 4.892 4.350 -0.000 0.000 0.294 68 T C -0.442 174.204 174.700 -0.090 0.000 0.949 68 T CA -0.405 61.681 62.100 -0.024 0.000 1.074 68 T CB 1.420 70.280 68.868 -0.013 0.000 0.910 68 T HN 0.093 nan 8.240 nan 0.000 0.501 69 V N 4.986 124.812 119.914 -0.145 0.000 2.435 69 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 69 V C 0.004 175.772 176.094 -0.543 0.000 1.030 69 V CA -1.036 61.010 62.300 -0.423 0.000 0.881 69 V CB 1.390 32.803 31.823 -0.684 0.000 0.983 69 V HN 0.713 nan 8.190 nan 0.000 0.445 70 I N 4.007 124.296 120.570 -0.468 0.000 2.312 70 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 70 I C -0.455 175.471 176.117 -0.318 0.000 1.031 70 I CA -0.656 60.507 61.300 -0.229 0.000 1.293 70 I CB 0.647 38.634 38.000 -0.021 0.000 1.403 70 I HN 0.658 nan 8.210 nan 0.000 0.484 71 W N 8.367 129.689 121.300 0.037 0.000 2.520 71 W HA 0.646 5.306 4.660 -0.000 0.000 0.323 71 W C -0.339 176.204 176.519 0.040 0.000 1.062 71 W CA -0.614 56.669 57.345 -0.103 0.000 1.215 71 W CB 1.399 30.767 29.460 -0.153 0.000 1.340 71 W HN 0.376 nan 8.180 nan 0.000 0.516 72 F N -0.548 119.431 119.950 0.049 0.000 2.725 72 F HA 0.503 5.030 4.527 -0.000 0.000 0.309 72 F C -1.447 174.302 175.800 -0.085 0.000 1.132 72 F CA -2.490 55.513 58.000 0.005 0.000 0.957 72 F CB 0.553 39.579 39.000 0.043 0.000 1.286 72 F HN 0.271 nan 8.300 nan 0.000 0.440 73 W N 3.463 124.853 121.300 0.150 0.000 2.304 73 W HA 0.540 5.200 4.660 -0.000 0.000 0.313 73 W C -0.502 176.041 176.519 0.040 0.000 1.323 73 W CA -0.386 56.934 57.345 -0.043 0.000 1.223 73 W CB 1.352 30.729 29.460 -0.138 0.000 1.237 73 W HN 0.541 nan 8.180 nan 0.000 0.535 74 L N 6.070 127.386 121.223 0.155 0.000 2.257 74 L HA 0.313 4.653 4.340 -0.000 0.000 0.290 74 L C -0.058 176.885 176.870 0.120 0.000 1.044 74 L CA -0.343 54.621 54.840 0.208 0.000 0.810 74 L CB -0.176 41.948 42.059 0.109 0.000 1.193 74 L HN 0.359 nan 8.230 nan 0.000 0.425 75 H N 3.469 122.673 119.070 0.222 0.000 2.482 75 H HA 0.221 4.777 4.556 -0.000 0.000 0.344 75 H C -0.383 175.017 175.328 0.119 0.000 1.151 75 H CA -0.700 55.437 56.048 0.148 0.000 1.300 75 H CB 1.403 31.230 29.762 0.108 0.000 1.494 75 H HN 0.541 nan 8.280 nan 0.000 0.542 76 K N 1.019 121.550 120.400 0.218 0.000 2.448 76 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 76 K C 0.419 177.098 176.600 0.132 0.000 1.009 76 K CA 0.838 57.212 56.287 0.144 0.000 0.995 76 K CB 0.176 32.742 32.500 0.110 0.000 0.917 76 K HN 0.946 nan 8.250 nan 0.000 0.481 77 G N 2.709 111.574 108.800 0.108 0.000 2.301 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 77 G C -1.179 173.776 174.900 0.092 0.000 1.266 77 G CA -0.377 44.776 45.100 0.088 0.000 1.210 77 G HN 0.677 nan 8.290 nan 0.000 0.524 78 E N 1.166 121.416 120.200 0.083 0.000 2.465 78 E HA 0.529 4.879 4.350 -0.000 0.000 0.260 78 E C 0.908 177.580 176.600 0.121 0.000 0.980 78 E CA 0.787 57.237 56.400 0.084 0.000 0.927 78 E CB 0.633 30.373 29.700 0.067 0.000 0.934 78 E HN 1.504 nan 8.360 nan 0.000 0.459 79 A N 4.562 127.460 122.820 0.130 0.000 2.561 79 A HA 0.073 4.393 4.320 -0.000 0.000 0.234 79 A C -0.064 177.648 177.584 0.214 0.000 1.055 79 A CA 0.301 52.451 52.037 0.187 0.000 0.756 79 A CB 0.141 19.251 19.000 0.184 0.000 0.986 79 A HN 0.746 nan 8.150 nan 0.000 0.505 80 Q N 0.138 120.083 119.800 0.243 0.000 2.297 80 Q HA 0.615 4.955 4.340 -0.000 0.000 0.269 80 Q C -0.517 175.560 176.000 0.128 0.000 1.051 80 Q CA -0.570 55.338 55.803 0.174 0.000 0.869 80 Q CB 1.874 30.732 28.738 0.200 0.000 1.346 80 Q HN 0.784 nan 8.270 nan 0.000 0.457 81 R N -0.151 120.308 120.500 -0.068 0.000 2.711 81 R HA 0.473 4.813 4.340 -0.000 0.000 0.284 81 R C -0.897 175.232 176.300 -0.286 0.000 0.968 81 R CA -0.833 55.153 56.100 -0.190 0.000 0.924 81 R CB 1.484 31.578 30.300 -0.343 0.000 1.162 81 R HN 0.642 nan 8.270 nan 0.000 0.465 82 C N 3.840 123.062 119.300 -0.130 0.000 2.633 82 C HA 0.125 4.585 4.460 -0.000 0.000 0.415 82 C C -1.027 173.811 174.990 -0.253 0.000 1.393 82 C CA -1.404 57.482 59.018 -0.220 0.000 1.700 82 C CB -0.091 27.745 27.740 0.159 0.000 2.541 82 C HN 0.667 nan 8.230 nan 0.000 0.603 83 P HA -0.091 nan 4.420 nan 0.000 0.223 83 P C 1.469 178.714 177.300 -0.093 0.000 1.144 83 P CA 1.423 64.412 63.100 -0.185 0.000 0.783 83 P CB 0.159 31.766 31.700 -0.154 0.000 0.771 84 S N -1.327 114.335 115.700 -0.063 0.000 2.444 84 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 84 S C 1.794 176.377 174.600 -0.029 0.000 1.054 84 S CA 0.936 59.117 58.200 -0.032 0.000 0.947 84 S CB -0.760 62.432 63.200 -0.013 0.000 0.850 84 S HN 0.339 nan 8.310 nan 0.000 0.527 85 C N -0.022 119.265 119.300 -0.021 0.000 3.070 85 C HA 0.725 5.185 4.460 -0.000 0.000 0.280 85 C C 1.911 176.875 174.990 -0.043 0.000 1.264 85 C CA 0.138 59.144 59.018 -0.020 0.000 1.690 85 C CB -0.501 27.239 27.740 -0.000 0.000 2.049 85 C HN 0.840 nan 8.230 nan 0.000 0.636 86 G N 1.902 110.658 108.800 -0.074 0.000 2.189 86 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 86 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 86 G C 0.228 174.997 174.900 -0.218 0.000 0.975 86 G CA 1.054 46.066 45.100 -0.147 0.000 0.644 86 G HN 1.278 nan 8.290 nan 0.000 0.537 87 T N -0.947 113.543 114.554 -0.106 0.000 2.932 87 T HA 0.431 4.781 4.350 -0.000 0.000 0.312 87 T C 0.333 174.893 174.700 -0.234 0.000 1.071 87 T CA 0.285 62.303 62.100 -0.137 0.000 1.128 87 T CB 0.904 69.697 68.868 -0.125 0.000 0.984 87 T HN 0.422 nan 8.240 nan 0.000 0.549 88 H N 1.052 120.009 119.070 -0.189 0.000 2.525 88 H HA 0.513 5.069 4.556 -0.000 0.000 0.339 88 H C -0.918 174.203 175.328 -0.345 0.000 1.109 88 H CA -0.096 55.872 56.048 -0.134 0.000 1.352 88 H CB 0.583 30.306 29.762 -0.064 0.000 1.461 88 H HN 0.657 nan 8.280 nan 0.000 0.533 89 Y N 0.692 121.123 120.300 0.219 0.000 2.457 89 Y HA 0.348 4.898 4.550 -0.000 0.000 0.343 89 Y C -0.157 175.843 175.900 0.166 0.000 0.994 89 Y CA -0.926 57.281 58.100 0.177 0.000 1.031 89 Y CB 1.908 40.494 38.460 0.210 0.000 1.246 89 Y HN 0.431 nan 8.280 nan 0.000 0.449 90 K N 3.153 123.711 120.400 0.264 0.000 2.471 90 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 90 K C -1.724 174.971 176.600 0.158 0.000 0.938 90 K CA -0.932 55.468 56.287 0.189 0.000 0.796 90 K CB 1.712 34.287 32.500 0.125 0.000 1.161 90 K HN 0.669 nan 8.250 nan 0.000 0.425 91 L N 4.808 126.120 121.223 0.147 0.000 2.410 91 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 91 L C -0.515 176.409 176.870 0.090 0.000 1.152 91 L CA 0.111 55.019 54.840 0.113 0.000 0.855 91 L CB 1.175 43.303 42.059 0.114 0.000 1.129 91 L HN 0.398 nan 8.230 nan 0.000 0.463 92 V N 4.796 124.755 119.914 0.075 0.000 2.266 92 V HA 0.536 4.656 4.120 -0.000 0.000 0.266 92 V C -2.247 173.885 176.094 0.063 0.000 1.036 92 V CA -1.592 60.747 62.300 0.064 0.000 0.828 92 V CB 0.176 32.033 31.823 0.056 0.000 1.081 92 V HN 0.688 nan 8.190 nan 0.000 0.449 93 P HA -0.030 nan 4.420 nan 0.000 0.270 93 P C 0.777 178.149 177.300 0.121 0.000 1.216 93 P CA 0.448 63.599 63.100 0.084 0.000 0.788 93 P CB 0.339 32.090 31.700 0.085 0.000 0.883 94 H N -0.188 118.893 119.070 0.019 0.000 2.233 94 H HA -0.393 4.163 4.556 -0.000 0.000 0.371 94 H C 1.342 176.676 175.328 0.009 0.000 2.359 94 H CA 1.471 57.526 56.048 0.011 0.000 1.277 94 H CB -0.052 29.718 29.762 0.015 0.000 1.494 94 H HN 0.668 nan 8.280 nan 0.000 0.489 95 Q N -1.817 118.023 119.800 0.067 0.000 5.556 95 Q HA -0.240 4.100 4.340 -0.000 0.000 0.299 95 Q C 1.184 177.198 176.000 0.025 0.000 1.844 95 Q CA 2.413 58.159 55.803 -0.096 0.000 0.657 95 Q CB -1.501 27.242 28.738 0.009 0.000 1.202 95 Q HN 0.829 nan 8.270 nan 0.000 0.673 96 L N -1.429 119.815 121.223 0.036 0.000 3.572 96 L HA -0.307 4.033 4.340 -0.000 0.000 0.053 96 L C 0.009 176.799 176.870 -0.133 0.000 4.349 96 L CA 2.801 57.609 54.840 -0.053 0.000 0.629 96 L CB -1.787 40.244 42.059 -0.047 0.000 3.504 96 L HN 1.145 nan 8.230 nan 0.000 0.812 97 A N 0.269 123.044 122.820 -0.075 0.000 2.347 97 A HA 0.473 4.793 4.320 -0.000 0.000 0.287 97 A C 0.028 177.589 177.584 -0.038 0.000 1.199 97 A CA 0.175 52.158 52.037 -0.089 0.000 0.851 97 A CB -0.427 18.573 19.000 -0.001 0.000 1.118 97 A HN 0.574 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.062 119.070 -0.013 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 98 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496