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 2aeq_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSQKF LSTSVGDRVS VTcKASQNVG TNVAWYQQKP GQSPKPLMYS DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTISNVQS EDLAEYFcQQ FNRYPLTFGS DATA SEQUENCE GTKLELK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 2.388 122.944 120.570 -0.023 0.000 2.371 2 I HA 0.207 4.377 4.170 0.000 0.000 0.290 2 I C 0.146 176.240 176.117 -0.038 0.000 1.028 2 I CA -0.581 60.697 61.300 -0.036 0.000 1.345 2 I CB 0.750 38.712 38.000 -0.063 0.000 1.407 2 I HN 0.196 nan 8.210 nan 0.000 0.501 3 L N 7.413 128.620 121.223 -0.026 0.000 2.421 3 L HA 0.450 4.790 4.340 0.000 0.000 0.263 3 L C -0.206 176.645 176.870 -0.032 0.000 1.122 3 L CA -0.164 54.663 54.840 -0.020 0.000 0.804 3 L CB 1.455 43.511 42.059 -0.006 0.000 1.150 3 L HN 0.543 nan 8.230 nan 0.000 0.457 4 M N 2.813 122.396 119.600 -0.028 0.000 2.106 4 M HA 0.242 4.722 4.480 0.000 0.000 0.288 4 M C -0.497 175.804 176.300 0.001 0.000 0.941 4 M CA -0.381 54.897 55.300 -0.037 0.000 0.934 4 M CB 1.295 33.846 32.600 -0.082 0.000 1.551 4 M HN 0.408 nan 8.290 nan 0.000 0.437 5 T N 3.416 117.984 114.554 0.022 0.000 2.767 5 T HA 0.453 4.803 4.350 0.000 0.000 0.284 5 T C -0.029 174.714 174.700 0.072 0.000 0.973 5 T CA -0.243 61.883 62.100 0.043 0.000 0.996 5 T CB 0.945 69.838 68.868 0.041 0.000 0.927 5 T HN 0.502 nan 8.240 nan 0.000 0.456 6 Q N 2.442 122.290 119.800 0.080 0.000 2.700 6 Q HA 0.240 4.580 4.340 0.000 0.000 0.249 6 Q C -0.304 175.750 176.000 0.090 0.000 1.033 6 Q CA -0.450 55.421 55.803 0.113 0.000 0.804 6 Q CB 0.819 29.648 28.738 0.152 0.000 1.164 6 Q HN 0.719 nan 8.270 nan 0.000 0.500 7 S N 1.540 117.288 115.700 0.080 0.000 3.483 7 S HA 0.253 4.723 4.470 0.000 0.000 0.274 7 S C 0.364 175.008 174.600 0.074 0.000 1.289 7 S CA -0.339 57.901 58.200 0.066 0.000 0.938 7 S CB 0.495 63.729 63.200 0.057 0.000 1.453 7 S HN 0.497 nan 8.310 nan 0.000 0.494 8 Q N 1.215 121.059 119.800 0.073 0.000 1.810 8 Q HA 0.081 4.421 4.340 0.000 0.000 0.178 8 Q C 0.579 176.615 176.000 0.060 0.000 0.788 8 Q CA -0.056 55.797 55.803 0.083 0.000 0.857 8 Q CB -0.230 28.565 28.738 0.095 0.000 1.275 8 Q HN 0.729 nan 8.270 nan 0.000 0.368 9 K N -0.274 120.126 120.400 -0.001 0.000 2.162 9 K HA -0.211 4.109 4.320 0.000 0.000 0.219 9 K C 0.326 176.723 176.600 -0.338 0.000 1.038 9 K CA 2.248 58.421 56.287 -0.191 0.000 0.946 9 K CB -0.222 32.135 32.500 -0.238 0.000 0.783 9 K HN 0.019 nan 8.250 nan 0.000 0.470 10 F N -1.368 118.629 119.950 0.077 0.000 2.594 10 F HA 0.617 5.144 4.527 0.000 0.000 0.335 10 F C -0.516 175.319 175.800 0.059 0.000 1.058 10 F CA -1.175 56.868 58.000 0.070 0.000 0.981 10 F CB 1.461 40.494 39.000 0.055 0.000 1.289 10 F HN -0.209 nan 8.300 nan 0.000 0.490 11 L N 0.738 122.133 121.223 0.288 0.000 2.787 11 L HA 0.357 4.697 4.340 0.000 0.000 0.260 11 L C -0.995 175.943 176.870 0.114 0.000 0.921 11 L CA -0.013 54.918 54.840 0.151 0.000 0.984 11 L CB 1.919 44.038 42.059 0.100 0.000 1.519 11 L HN 0.522 nan 8.230 nan 0.000 0.452 12 S N 1.069 116.811 115.700 0.070 0.000 2.593 12 S HA 1.004 5.474 4.470 0.000 0.000 0.297 12 S C -0.805 173.807 174.600 0.021 0.000 1.112 12 S CA -0.324 57.903 58.200 0.044 0.000 1.043 12 S CB 1.813 65.030 63.200 0.027 0.000 1.054 12 S HN 0.706 nan 8.310 nan 0.000 0.516 13 T N 0.795 115.357 114.554 0.014 0.000 2.733 13 T HA 0.348 4.698 4.350 0.000 0.000 0.312 13 T C -1.072 173.626 174.700 -0.003 0.000 1.590 13 T CA -0.696 61.402 62.100 -0.002 0.000 1.005 13 T CB 1.449 70.307 68.868 -0.017 0.000 1.528 13 T HN 0.478 nan 8.240 nan 0.000 0.496 14 S N 0.464 116.158 115.700 -0.011 0.000 2.608 14 S HA 0.671 5.141 4.470 0.000 0.000 0.291 14 S C 0.232 174.821 174.600 -0.017 0.000 1.146 14 S CA -0.588 57.605 58.200 -0.011 0.000 1.043 14 S CB 0.626 63.819 63.200 -0.012 0.000 1.037 14 S HN 0.599 nan 8.310 nan 0.000 0.520 15 V N 3.548 123.454 119.914 -0.013 0.000 3.061 15 V HA 0.261 4.381 4.120 0.000 0.000 0.306 15 V C 1.938 178.015 176.094 -0.028 0.000 1.118 15 V CA 1.186 63.475 62.300 -0.018 0.000 1.231 15 V CB -0.112 31.704 31.823 -0.011 0.000 0.956 15 V HN 1.465 nan 8.190 nan 0.000 0.499 16 G N 2.218 110.995 108.800 -0.038 0.000 2.186 16 G HA2 -0.326 3.634 3.960 0.000 0.000 0.266 16 G HA3 -0.326 3.634 3.960 0.000 0.000 0.266 16 G C 0.221 175.091 174.900 -0.050 0.000 0.982 16 G CA 0.950 46.023 45.100 -0.045 0.000 0.670 16 G HN 0.931 nan 8.290 nan 0.000 0.533 17 D N -0.463 119.906 120.400 -0.051 0.000 2.311 17 D HA 0.647 5.287 4.640 0.000 0.000 0.278 17 D C 1.006 177.263 176.300 -0.072 0.000 1.189 17 D CA 0.425 54.394 54.000 -0.052 0.000 1.117 17 D CB 0.310 41.085 40.800 -0.042 0.000 1.168 17 D HN 0.527 nan 8.370 nan 0.000 0.509 18 R N -1.052 119.404 120.500 -0.073 0.000 2.690 18 R HA 0.587 4.927 4.340 0.000 0.000 0.269 18 R C -2.316 173.931 176.300 -0.089 0.000 1.037 18 R CA -0.824 55.220 56.100 -0.093 0.000 0.877 18 R CB 1.157 31.408 30.300 -0.082 0.000 1.255 18 R HN 0.304 nan 8.270 nan 0.000 0.467 19 V N 0.936 120.782 119.914 -0.113 0.000 3.108 19 V HA 0.555 4.675 4.120 0.000 0.000 0.287 19 V C -1.878 174.136 176.094 -0.134 0.000 1.436 19 V CA -0.328 61.907 62.300 -0.107 0.000 1.001 19 V CB 2.723 34.481 31.823 -0.108 0.000 1.141 19 V HN 0.894 nan 8.190 nan 0.000 0.443 20 S N 3.882 119.519 115.700 -0.105 0.000 2.605 20 S HA 0.719 5.189 4.470 0.000 0.000 0.308 20 S C -0.762 173.786 174.600 -0.088 0.000 1.113 20 S CA -0.502 57.630 58.200 -0.113 0.000 1.049 20 S CB 1.671 64.827 63.200 -0.073 0.000 1.001 20 S HN 0.802 nan 8.310 nan 0.000 0.480 21 V N 3.512 123.342 119.914 -0.140 0.000 2.481 21 V HA 0.615 4.735 4.120 0.000 0.000 0.286 21 V C 0.723 176.862 176.094 0.076 0.000 1.042 21 V CA -0.676 61.596 62.300 -0.046 0.000 0.928 21 V CB 1.444 33.200 31.823 -0.110 0.000 0.986 21 V HN 0.967 nan 8.190 nan 0.000 0.462 22 T N 0.764 115.428 114.554 0.183 0.000 2.952 22 T HA 0.675 5.025 4.350 0.000 0.000 0.286 22 T C -0.584 174.335 174.700 0.365 0.000 1.024 22 T CA -0.760 61.493 62.100 0.255 0.000 1.029 22 T CB 1.730 70.688 68.868 0.150 0.000 1.094 22 T HN 0.872 nan 8.240 nan 0.000 0.515 23 c N 2.180 120.996 118.600 0.360 0.000 2.752 23 c HA 0.733 5.303 4.570 0.000 0.000 0.360 23 c C -0.794 173.447 174.090 0.252 0.000 1.081 23 c CA -0.703 55.785 56.329 0.265 0.000 1.272 23 c CB 0.526 43.130 42.510 0.157 0.000 1.754 23 c HN 1.233 nan 8.230 nan 0.000 0.483 24 K N 3.913 124.408 120.400 0.159 0.000 2.208 24 K HA 0.860 5.180 4.320 0.000 0.000 0.247 24 K C -0.678 175.985 176.600 0.104 0.000 0.953 24 K CA -0.264 56.112 56.287 0.149 0.000 0.837 24 K CB 1.810 34.364 32.500 0.090 0.000 1.131 24 K HN 0.907 nan 8.250 nan 0.000 0.431 25 A N 1.579 124.476 122.820 0.127 0.000 2.343 25 A HA 0.263 4.583 4.320 0.000 0.000 0.316 25 A C 0.695 178.301 177.584 0.037 0.000 1.104 25 A CA -0.511 51.558 52.037 0.054 0.000 0.768 25 A CB 1.484 20.531 19.000 0.079 0.000 1.213 25 A HN 0.860 nan 8.150 nan 0.000 0.456 26 S N 1.738 117.442 115.700 0.005 0.000 2.387 26 S HA -0.142 4.328 4.470 0.000 0.000 0.230 26 S C 0.776 175.378 174.600 0.004 0.000 1.035 26 S CA 2.092 60.294 58.200 0.004 0.000 1.014 26 S CB -0.271 62.925 63.200 -0.007 0.000 0.836 26 S HN 0.772 nan 8.310 nan 0.000 0.466 27 Q N 0.039 119.839 119.800 0.000 0.000 2.495 27 Q HA 0.332 4.672 4.340 0.000 0.000 0.287 27 Q C -1.103 174.903 176.000 0.010 0.000 1.078 27 Q CA -0.783 55.020 55.803 0.000 0.000 0.793 27 Q CB 1.088 29.820 28.738 -0.011 0.000 1.459 27 Q HN 0.414 nan 8.270 nan 0.000 0.422 28 N N 0.127 118.832 118.700 0.009 0.000 2.411 28 N HA 0.014 4.754 4.740 0.000 0.000 0.265 28 N C -0.172 175.345 175.510 0.012 0.000 1.266 28 N CA 0.029 53.090 53.050 0.019 0.000 0.889 28 N CB 0.506 38.995 38.487 0.003 0.000 1.069 28 N HN 0.269 nan 8.380 nan 0.000 0.476 29 V N 2.986 122.929 119.914 0.049 0.000 3.380 29 V HA 0.268 4.388 4.120 0.000 0.000 0.307 29 V C 1.330 177.427 176.094 0.004 0.000 1.434 29 V CA 0.612 62.898 62.300 -0.024 0.000 1.075 29 V CB -0.502 31.239 31.823 -0.136 0.000 0.954 29 V HN 1.102 nan 8.190 nan 0.000 0.444 30 G N 2.218 111.063 108.800 0.074 0.000 2.601 30 G HA2 -0.385 3.575 3.960 0.000 0.000 0.306 30 G HA3 -0.385 3.575 3.960 0.000 0.000 0.306 30 G C 0.804 175.796 174.900 0.154 0.000 1.172 30 G CA 1.142 46.277 45.100 0.059 0.000 0.966 30 G HN 1.082 nan 8.290 nan 0.000 0.542 31 T N -2.637 111.956 114.554 0.065 0.000 3.516 31 T HA 0.409 4.759 4.350 0.000 0.000 0.300 31 T C 0.263 174.877 174.700 -0.143 0.000 0.995 31 T CA 0.475 62.629 62.100 0.090 0.000 0.982 31 T CB 0.042 68.915 68.868 0.009 0.000 1.199 31 T HN 0.405 nan 8.240 nan 0.000 0.481 32 N N 1.745 120.217 118.700 -0.381 0.000 3.052 32 N HA 0.294 5.034 4.740 0.000 0.000 0.302 32 N C -0.447 174.089 175.510 -1.623 0.000 1.332 32 N CA 0.039 52.485 53.050 -1.007 0.000 1.129 32 N CB 0.944 38.903 38.487 -0.880 0.000 1.436 32 N HN 0.382 nan 8.380 nan 0.000 0.536 33 V N -0.076 119.259 119.914 -0.966 0.000 2.881 33 V HA 0.850 4.970 4.120 0.000 0.000 0.316 33 V C 0.143 175.985 176.094 -0.420 0.000 1.070 33 V CA -0.967 60.805 62.300 -0.880 0.000 0.976 33 V CB 1.909 33.048 31.823 -1.139 0.000 1.038 33 V HN 0.278 nan 8.190 nan 0.000 0.446 34 A N 1.772 124.348 122.820 -0.406 0.000 2.479 34 A HA 0.915 5.235 4.320 0.000 0.000 0.296 34 A C -2.073 175.209 177.584 -0.503 0.000 1.121 34 A CA -0.599 51.298 52.037 -0.232 0.000 0.743 34 A CB 1.444 20.424 19.000 -0.034 0.000 1.323 34 A HN 0.798 nan 8.150 nan 0.000 0.415 35 W N -0.274 120.837 121.300 -0.316 0.000 2.883 35 W HA 0.666 5.326 4.660 0.000 0.000 0.335 35 W C -1.259 174.942 176.519 -0.530 0.000 1.083 35 W CA -0.026 57.164 57.345 -0.259 0.000 1.233 35 W CB 1.742 31.136 29.460 -0.109 0.000 1.412 35 W HN 0.672 nan 8.180 nan 0.000 0.490 36 Y N 0.655 121.044 120.300 0.148 0.000 2.659 36 Y HA 0.523 5.073 4.550 0.000 0.000 0.333 36 Y C -0.216 175.422 175.900 -0.438 0.000 1.064 36 Y CA -1.411 56.607 58.100 -0.136 0.000 1.141 36 Y CB 1.976 40.358 38.460 -0.131 0.000 1.316 36 Y HN 0.262 nan 8.280 nan 0.000 0.509 37 Q N 1.464 121.082 119.800 -0.303 0.000 2.337 37 Q HA 0.424 4.764 4.340 0.000 0.000 0.270 37 Q C -1.728 174.036 176.000 -0.392 0.000 1.043 37 Q CA -1.065 54.394 55.803 -0.574 0.000 0.794 37 Q CB 1.947 30.391 28.738 -0.490 0.000 1.281 37 Q HN 0.629 nan 8.270 nan 0.000 0.446 38 Q N 3.389 122.949 119.800 -0.400 0.000 2.490 38 Q HA 0.316 4.656 4.340 0.000 0.000 0.255 38 Q C -1.779 174.161 176.000 -0.099 0.000 0.997 38 Q CA -0.299 55.410 55.803 -0.156 0.000 0.709 38 Q CB 1.019 29.768 28.738 0.019 0.000 1.255 38 Q HN 0.394 nan 8.270 nan 0.000 0.486 39 K N 4.384 124.738 120.400 -0.077 0.000 2.205 39 K HA 0.418 4.738 4.320 0.000 0.000 0.279 39 K C -2.268 174.329 176.600 -0.006 0.000 1.027 39 K CA -1.969 54.298 56.287 -0.033 0.000 0.932 39 K CB 0.858 33.343 32.500 -0.025 0.000 1.032 39 K HN 0.495 nan 8.250 nan 0.000 0.466 40 P HA -0.050 nan 4.420 nan 0.000 0.266 40 P C 0.361 177.666 177.300 0.009 0.000 1.215 40 P CA 0.610 63.719 63.100 0.015 0.000 0.763 40 P CB 0.715 32.431 31.700 0.026 0.000 0.806 41 G N 2.285 111.087 108.800 0.004 0.000 2.192 41 G HA2 -0.144 3.816 3.960 0.000 0.000 0.193 41 G HA3 -0.144 3.816 3.960 0.000 0.000 0.193 41 G C -0.040 174.858 174.900 -0.004 0.000 0.999 41 G CA -0.281 44.820 45.100 0.001 0.000 0.659 41 G HN 0.572 nan 8.290 nan 0.000 0.503 42 Q N -0.199 119.597 119.800 -0.007 0.000 2.882 42 Q HA 0.745 5.085 4.340 0.000 0.000 0.315 42 Q C 0.076 176.067 176.000 -0.014 0.000 1.004 42 Q CA -0.079 55.718 55.803 -0.011 0.000 0.777 42 Q CB 1.447 30.177 28.738 -0.012 0.000 1.506 42 Q HN 0.616 nan 8.270 nan 0.000 0.489 43 S N -0.577 115.113 115.700 -0.017 0.000 2.617 43 S HA 0.707 5.177 4.470 0.000 0.000 0.283 43 S C -2.466 172.126 174.600 -0.013 0.000 1.189 43 S CA -1.393 56.796 58.200 -0.018 0.000 1.036 43 S CB 0.632 63.819 63.200 -0.022 0.000 1.014 43 S HN 0.276 nan 8.310 nan 0.000 0.522 44 P HA 0.058 nan 4.420 nan 0.000 0.263 44 P C -0.847 176.482 177.300 0.048 0.000 1.168 44 P CA 0.297 63.412 63.100 0.025 0.000 0.759 44 P CB 0.254 31.950 31.700 -0.006 0.000 0.782 45 K N 4.802 125.231 120.400 0.048 0.000 2.394 45 K HA 0.397 4.718 4.320 0.000 0.000 0.260 45 K C -2.687 173.980 176.600 0.112 0.000 0.967 45 K CA -2.428 53.880 56.287 0.036 0.000 0.855 45 K CB 1.028 33.494 32.500 -0.058 0.000 1.101 45 K HN 0.182 nan 8.250 nan 0.000 0.433 46 P HA -0.009 nan 4.420 nan 0.000 0.271 46 P C -0.397 176.900 177.300 -0.005 0.000 1.233 46 P CA -0.184 62.922 63.100 0.010 0.000 0.764 46 P CB 0.764 32.309 31.700 -0.258 0.000 0.825 47 L N 3.029 124.260 121.223 0.013 0.000 2.356 47 L HA 0.276 4.616 4.340 0.000 0.000 0.193 47 L C 0.844 177.806 176.870 0.153 0.000 1.087 47 L CA 1.711 56.545 54.840 -0.009 0.000 0.817 47 L CB -0.383 41.569 42.059 -0.178 0.000 1.035 47 L HN 0.322 nan 8.230 nan 0.000 0.482 48 M N -0.599 119.086 119.600 0.142 0.000 2.383 48 M HA 0.248 4.728 4.480 0.000 0.000 0.325 48 M C 0.134 176.459 176.300 0.042 0.000 1.092 48 M CA -0.571 54.754 55.300 0.043 0.000 0.961 48 M CB 1.269 33.967 32.600 0.163 0.000 1.672 48 M HN 0.269 nan 8.290 nan 0.000 0.438 49 Y N -0.884 119.302 120.300 -0.191 0.000 2.478 49 Y HA 0.564 5.114 4.550 0.000 0.000 0.261 49 Y C 0.726 176.648 175.900 0.037 0.000 1.127 49 Y CA -0.561 57.412 58.100 -0.212 0.000 1.288 49 Y CB 0.116 38.121 38.460 -0.759 0.000 1.084 49 Y HN 0.569 nan 8.280 nan 0.000 0.530 50 S N -0.797 114.956 115.700 0.089 0.000 2.697 50 S HA 0.703 5.173 4.470 0.000 0.000 0.289 50 S C 1.079 175.642 174.600 -0.061 0.000 1.149 50 S CA -0.263 58.002 58.200 0.109 0.000 0.850 50 S CB 1.202 64.412 63.200 0.018 0.000 1.151 50 S HN 0.377 nan 8.310 nan 0.000 0.491 51 A N 1.210 123.973 122.820 -0.095 0.000 1.986 51 A HA -0.011 4.309 4.320 0.000 0.000 0.220 51 A C 1.746 179.343 177.584 0.021 0.000 1.171 51 A CA 2.561 54.615 52.037 0.027 0.000 0.640 51 A CB -0.715 18.366 19.000 0.136 0.000 0.811 51 A HN 0.730 nan 8.150 nan 0.000 0.451 52 S N -2.601 112.970 115.700 -0.215 0.000 2.589 52 S HA 0.282 4.752 4.470 0.000 0.000 0.235 52 S C -0.439 174.124 174.600 -0.062 0.000 1.051 52 S CA -0.562 57.551 58.200 -0.146 0.000 0.978 52 S CB 0.096 63.193 63.200 -0.171 0.000 0.929 52 S HN 0.447 nan 8.310 nan 0.000 0.523 53 Y N 2.950 123.121 120.300 -0.215 0.000 2.319 53 Y HA 0.528 5.078 4.550 0.000 0.000 0.328 53 Y C 0.607 176.129 175.900 -0.631 0.000 1.133 53 Y CA -1.628 56.186 58.100 -0.476 0.000 1.265 53 Y CB 0.192 38.204 38.460 -0.747 0.000 1.218 53 Y HN 0.041 nan 8.280 nan 0.000 0.508 54 R N 2.930 123.269 120.500 -0.269 0.000 2.393 54 R HA 0.334 4.674 4.340 0.000 0.000 0.310 54 R C -0.976 175.251 176.300 -0.122 0.000 0.968 54 R CA -0.595 55.408 56.100 -0.162 0.000 0.867 54 R CB 0.565 30.869 30.300 0.008 0.000 1.124 54 R HN 0.617 nan 8.270 nan 0.000 0.450 55 Y N 1.375 121.691 120.300 0.026 0.000 2.469 55 Y HA -0.100 4.450 4.550 0.000 0.000 0.353 55 Y C 1.207 177.187 175.900 0.132 0.000 1.269 55 Y CA 1.289 59.506 58.100 0.195 0.000 1.504 55 Y CB 0.574 39.133 38.460 0.165 0.000 1.369 55 Y HN 0.597 nan 8.280 nan 0.000 0.654 56 S N 0.129 116.047 115.700 0.364 0.000 2.592 56 S HA 0.411 4.881 4.470 0.000 0.000 0.271 56 S C 1.008 175.711 174.600 0.173 0.000 1.326 56 S CA 0.189 58.514 58.200 0.210 0.000 1.024 56 S CB 0.117 63.421 63.200 0.174 0.000 0.921 56 S HN 1.161 nan 8.310 nan 0.000 0.527 57 G N 2.366 111.239 108.800 0.123 0.000 3.329 57 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 57 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 57 G C 0.606 175.573 174.900 0.113 0.000 1.358 57 G CA 0.143 45.303 45.100 0.100 0.000 0.856 57 G HN 1.909 nan 8.290 nan 0.000 0.551 58 V N 5.284 125.277 119.914 0.131 0.000 2.681 58 V HA 0.428 4.548 4.120 0.000 0.000 0.306 58 V C -0.885 175.327 176.094 0.197 0.000 1.077 58 V CA -0.337 62.052 62.300 0.148 0.000 1.224 58 V CB 0.461 32.346 31.823 0.103 0.000 0.879 58 V HN 0.629 nan 8.190 nan 0.000 0.494 59 P HA 0.033 nan 4.420 nan 0.000 0.266 59 P C -0.079 177.340 177.300 0.198 0.000 1.193 59 P CA 0.436 63.656 63.100 0.200 0.000 0.770 59 P CB 0.484 32.292 31.700 0.180 0.000 0.836 60 D N 2.234 122.688 120.400 0.091 0.000 2.348 60 D HA -0.143 4.497 4.640 0.000 0.000 0.216 60 D C 1.474 177.777 176.300 0.004 0.000 0.970 60 D CA 0.849 54.886 54.000 0.062 0.000 0.889 60 D CB -0.468 40.350 40.800 0.031 0.000 0.912 60 D HN 0.333 nan 8.370 nan 0.000 0.524 61 R N -0.577 119.874 120.500 -0.082 0.000 2.159 61 R HA -0.039 4.301 4.340 0.000 0.000 0.237 61 R C 0.020 176.140 176.300 -0.300 0.000 1.131 61 R CA 0.456 56.416 56.100 -0.233 0.000 0.982 61 R CB -0.458 29.620 30.300 -0.369 0.000 0.868 61 R HN 0.210 nan 8.270 nan 0.000 0.453 62 F N 0.728 120.653 119.950 -0.042 0.000 2.445 62 F HA 0.159 4.686 4.527 0.000 0.000 0.359 62 F C 0.592 176.345 175.800 -0.078 0.000 1.101 62 F CA 0.306 58.262 58.000 -0.073 0.000 1.177 62 F CB 1.359 40.334 39.000 -0.041 0.000 1.110 62 F HN -0.272 nan 8.300 nan 0.000 0.522 63 T N 2.322 116.910 114.554 0.058 0.000 2.876 63 T HA 0.706 5.056 4.350 0.000 0.000 0.289 63 T C -0.078 174.593 174.700 -0.048 0.000 1.014 63 T CA -0.822 61.279 62.100 0.002 0.000 0.986 63 T CB 1.694 70.544 68.868 -0.029 0.000 1.021 63 T HN 0.783 nan 8.240 nan 0.000 0.458 64 G N 1.181 109.967 108.800 -0.023 0.000 2.481 64 G HA2 0.734 4.694 3.960 0.000 0.000 0.315 64 G HA3 0.734 4.694 3.960 0.000 0.000 0.315 64 G C -0.938 173.980 174.900 0.030 0.000 1.231 64 G CA -0.672 44.423 45.100 -0.007 0.000 0.968 64 G HN 0.934 nan 8.290 nan 0.000 0.482 65 S N -1.088 114.658 115.700 0.078 0.000 2.615 65 S HA 0.925 5.395 4.470 0.000 0.000 0.269 65 S C -0.198 174.437 174.600 0.059 0.000 1.161 65 S CA -0.078 58.147 58.200 0.042 0.000 0.817 65 S CB 1.553 64.754 63.200 0.001 0.000 1.131 65 S HN 2.658 nan 8.310 nan 0.000 0.467 66 G N 0.111 108.881 108.800 -0.050 0.000 2.539 66 G HA2 0.398 4.358 3.960 0.000 0.000 0.686 66 G HA3 0.398 4.358 3.960 0.000 0.000 0.686 66 G C -0.742 173.945 174.900 -0.355 0.000 1.258 66 G CA -0.290 44.667 45.100 -0.237 0.000 0.846 66 G HN 1.410 nan 8.290 nan 0.000 0.647 67 S N -0.963 114.387 115.700 -0.585 0.000 2.720 67 S HA 0.927 5.397 4.470 0.000 0.000 0.287 67 S C 1.326 175.580 174.600 -0.576 0.000 1.168 67 S CA 0.843 58.785 58.200 -0.429 0.000 0.832 67 S CB 1.190 64.278 63.200 -0.187 0.000 1.166 67 S HN 2.777 nan 8.310 nan 0.000 0.493 68 G N 1.762 110.447 108.800 -0.191 0.000 3.284 68 G HA2 -0.408 3.552 3.960 0.000 0.000 0.351 68 G HA3 -0.408 3.552 3.960 0.000 0.000 0.351 68 G C 0.947 175.851 174.900 0.006 0.000 1.232 68 G CA 2.318 47.371 45.100 -0.079 0.000 1.001 68 G HN 1.620 nan 8.290 nan 0.000 0.639 69 T N -2.750 111.726 114.554 -0.130 0.000 3.043 69 T HA 0.414 4.764 4.350 0.000 0.000 0.272 69 T C -0.000 174.704 174.700 0.007 0.000 0.990 69 T CA 0.927 63.065 62.100 0.062 0.000 0.897 69 T CB 0.690 69.575 68.868 0.028 0.000 1.111 69 T HN 0.472 nan 8.240 nan 0.000 0.529 70 D N 1.105 121.269 120.400 -0.394 0.000 2.492 70 D HA 0.505 5.145 4.640 0.000 0.000 0.248 70 D C -1.462 174.530 176.300 -0.513 0.000 1.101 70 D CA -0.265 53.597 54.000 -0.230 0.000 0.840 70 D CB 1.655 42.365 40.800 -0.151 0.000 1.209 70 D HN 0.211 nan 8.370 nan 0.000 0.524 71 F N 0.325 120.316 119.950 0.068 0.000 2.551 71 F HA 0.399 4.926 4.527 -0.000 0.000 0.316 71 F C 0.584 176.550 175.800 0.277 0.000 1.089 71 F CA -0.866 57.220 58.000 0.145 0.000 0.915 71 F CB 2.428 41.497 39.000 0.116 0.000 1.186 71 F HN -0.025 nan 8.300 nan 0.000 0.456 72 T N 3.684 118.469 114.554 0.384 0.000 2.881 72 T HA 0.605 4.955 4.350 0.000 0.000 0.291 72 T C -1.656 173.049 174.700 0.009 0.000 0.990 72 T CA -0.583 61.653 62.100 0.227 0.000 0.976 72 T CB 0.779 69.694 68.868 0.077 0.000 0.970 72 T HN 0.584 nan 8.240 nan 0.000 0.438 73 L N 5.025 126.006 121.223 -0.403 0.000 2.289 73 L HA 0.793 5.133 4.340 0.000 0.000 0.285 73 L C -0.373 176.229 176.870 -0.445 0.000 1.049 73 L CA 0.386 54.731 54.840 -0.825 0.000 0.804 73 L CB 1.466 42.336 42.059 -1.982 0.000 1.195 73 L HN 0.749 nan 8.230 nan 0.000 0.428 74 T N 6.354 120.737 114.554 -0.286 0.000 2.861 74 T HA 0.624 4.974 4.350 0.000 0.000 0.287 74 T C -0.395 174.194 174.700 -0.185 0.000 1.003 74 T CA -0.185 61.791 62.100 -0.205 0.000 0.977 74 T CB 1.106 69.891 68.868 -0.138 0.000 0.996 74 T HN 0.479 nan 8.240 nan 0.000 0.448 75 I N 3.048 123.477 120.570 -0.235 0.000 2.389 75 I HA 0.444 4.614 4.170 0.000 0.000 0.288 75 I C 0.394 176.347 176.117 -0.273 0.000 0.999 75 I CA -0.713 60.383 61.300 -0.340 0.000 1.129 75 I CB 1.631 39.408 38.000 -0.372 0.000 1.288 75 I HN 0.630 nan 8.210 nan 0.000 0.444 76 S N 4.871 120.406 115.700 -0.275 0.000 2.549 76 S HA 0.444 4.914 4.470 0.000 0.000 0.297 76 S C 0.054 174.539 174.600 -0.191 0.000 1.115 76 S CA -0.720 57.367 58.200 -0.188 0.000 1.059 76 S CB 1.312 64.427 63.200 -0.142 0.000 1.046 76 S HN 0.775 nan 8.310 nan 0.000 0.506 77 N N 0.138 118.756 118.700 -0.135 0.000 2.708 77 N HA -0.131 4.609 4.740 0.000 0.000 0.255 77 N C -0.080 175.352 175.510 -0.131 0.000 1.046 77 N CA 0.628 53.610 53.050 -0.113 0.000 0.715 77 N CB -2.476 35.950 38.487 -0.103 0.000 0.895 77 N HN 0.581 nan 8.380 nan 0.000 0.545 78 V N -0.452 119.385 119.914 -0.127 0.000 3.393 78 V HA -0.123 3.997 4.120 0.000 0.000 0.296 78 V C 1.007 177.058 176.094 -0.071 0.000 1.204 78 V CA 0.874 63.106 62.300 -0.114 0.000 1.323 78 V CB 0.503 32.279 31.823 -0.079 0.000 1.017 78 V HN 0.494 nan 8.190 nan 0.000 0.511 79 Q N 0.200 119.975 119.800 -0.042 0.000 2.605 79 Q HA 0.423 4.763 4.340 0.000 0.000 0.296 79 Q C 0.763 176.777 176.000 0.023 0.000 1.056 79 Q CA 0.168 55.965 55.803 -0.009 0.000 0.778 79 Q CB 1.852 30.588 28.738 -0.004 0.000 1.497 79 Q HN 0.785 nan 8.270 nan 0.000 0.443 80 S N -0.532 115.185 115.700 0.028 0.000 2.436 80 S HA -0.068 4.402 4.470 0.000 0.000 0.228 80 S C 1.115 175.751 174.600 0.059 0.000 1.014 80 S CA 1.292 59.516 58.200 0.040 0.000 0.950 80 S CB 0.081 63.299 63.200 0.030 0.000 0.784 80 S HN 0.526 nan 8.310 nan 0.000 0.504 81 E N 1.621 121.860 120.200 0.065 0.000 2.494 81 E HA 0.080 4.430 4.350 0.000 0.000 0.193 81 E C 0.186 176.867 176.600 0.135 0.000 1.074 81 E CA 0.240 56.690 56.400 0.084 0.000 0.867 81 E CB -0.392 29.352 29.700 0.074 0.000 0.924 81 E HN 0.487 nan 8.360 nan 0.000 0.502 82 D N -0.124 120.371 120.400 0.158 0.000 2.328 82 D HA 0.016 4.656 4.640 0.000 0.000 0.221 82 D C 0.117 176.595 176.300 0.297 0.000 1.072 82 D CA -0.023 54.146 54.000 0.282 0.000 0.850 82 D CB 0.070 40.990 40.800 0.201 0.000 0.922 82 D HN 0.231 nan 8.370 nan 0.000 0.516 83 L N 1.148 122.480 121.223 0.182 0.000 2.407 83 L HA 0.366 4.706 4.340 0.000 0.000 0.282 83 L C 0.060 177.011 176.870 0.136 0.000 1.110 83 L CA 0.085 55.021 54.840 0.160 0.000 0.863 83 L CB -0.065 42.056 42.059 0.104 0.000 1.207 83 L HN 0.010 nan 8.230 nan 0.000 0.454 84 A N 3.939 126.865 122.820 0.177 0.000 2.330 84 A HA 0.326 4.646 4.320 0.000 0.000 0.294 84 A C -1.435 176.194 177.584 0.076 0.000 1.004 84 A CA -0.807 51.259 52.037 0.048 0.000 0.569 84 A CB 0.418 19.343 19.000 -0.126 0.000 1.464 84 A HN 0.564 nan 8.150 nan 0.000 0.565 85 E N -0.654 119.514 120.200 -0.054 0.000 2.283 85 E HA 0.569 4.919 4.350 0.000 0.000 0.271 85 E C -1.774 174.704 176.600 -0.203 0.000 1.031 85 E CA -0.078 56.343 56.400 0.034 0.000 0.868 85 E CB 1.033 30.782 29.700 0.080 0.000 1.094 85 E HN 0.417 nan 8.360 nan 0.000 0.401 86 Y N 1.769 122.081 120.300 0.020 0.000 2.327 86 Y HA 0.296 4.846 4.550 -0.000 0.000 0.325 86 Y C -0.734 175.308 175.900 0.236 0.000 0.999 86 Y CA -1.050 57.057 58.100 0.011 0.000 1.195 86 Y CB 0.571 39.063 38.460 0.052 0.000 1.132 86 Y HN 0.380 nan 8.280 nan 0.000 0.455 87 F N 0.697 120.948 119.950 0.502 0.000 2.618 87 F HA 0.911 5.438 4.527 0.000 0.000 0.332 87 F C -0.291 175.643 175.800 0.223 0.000 1.061 87 F CA -2.309 55.919 58.000 0.380 0.000 0.974 87 F CB 0.390 39.536 39.000 0.243 0.000 1.310 87 F HN 0.446 nan 8.300 nan 0.000 0.491 88 c N 0.387 119.057 118.600 0.117 0.000 2.562 88 c HA 0.849 5.419 4.570 0.000 0.000 0.332 88 c C -0.871 173.117 174.090 -0.169 0.000 1.201 88 c CA -0.527 55.487 56.329 -0.524 0.000 1.803 88 c CB 1.521 43.267 42.510 -1.274 0.000 2.328 88 c HN 1.091 nan 8.230 nan 0.000 0.500 89 Q N 1.569 121.159 119.800 -0.351 0.000 2.315 89 Q HA 0.354 4.694 4.340 0.000 0.000 0.273 89 Q C -1.629 174.063 176.000 -0.513 0.000 1.053 89 Q CA -0.058 55.455 55.803 -0.483 0.000 0.817 89 Q CB 2.317 30.614 28.738 -0.735 0.000 1.326 89 Q HN 0.948 nan 8.270 nan 0.000 0.423 90 Q N 3.679 123.173 119.800 -0.511 0.000 2.222 90 Q HA 0.279 4.619 4.340 0.000 0.000 0.252 90 Q C -1.169 174.602 176.000 -0.381 0.000 0.926 90 Q CA -0.248 55.230 55.803 -0.541 0.000 0.899 90 Q CB 0.678 29.152 28.738 -0.440 0.000 1.250 90 Q HN 0.666 nan 8.270 nan 0.000 0.441 91 F N 2.051 121.826 119.950 -0.292 0.000 2.739 91 F HA 0.416 4.943 4.527 -0.000 0.000 0.366 91 F C 0.212 175.853 175.800 -0.265 0.000 1.279 91 F CA -0.931 56.901 58.000 -0.279 0.000 1.151 91 F CB -0.527 38.343 39.000 -0.217 0.000 1.132 91 F HN 0.485 nan 8.300 nan 0.000 0.511 92 N N 2.097 120.659 118.700 -0.231 0.000 2.300 92 N HA 0.049 4.789 4.740 0.000 0.000 0.179 92 N C 0.159 175.584 175.510 -0.141 0.000 1.016 92 N CA 0.853 53.808 53.050 -0.158 0.000 0.876 92 N CB 0.343 38.718 38.487 -0.186 0.000 0.979 92 N HN 0.605 nan 8.380 nan 0.000 0.432 93 R N -2.028 118.355 120.500 -0.195 0.000 2.663 93 R HA 0.234 4.574 4.340 0.000 0.000 0.267 93 R C -1.500 174.662 176.300 -0.229 0.000 1.038 93 R CA -0.844 55.139 56.100 -0.194 0.000 0.886 93 R CB 0.216 30.470 30.300 -0.076 0.000 1.249 93 R HN -0.155 nan 8.270 nan 0.000 0.463 94 Y N 1.470 121.777 120.300 0.011 0.000 2.304 94 Y HA 0.330 4.880 4.550 0.000 0.000 0.327 94 Y C -1.448 174.453 175.900 0.001 0.000 1.209 94 Y CA -1.691 56.415 58.100 0.009 0.000 1.299 94 Y CB 0.420 38.888 38.460 0.013 0.000 1.249 94 Y HN 0.463 nan 8.280 nan 0.000 0.519 95 P HA 0.182 nan 4.420 nan 0.000 0.275 95 P C -0.915 176.451 177.300 0.109 0.000 1.228 95 P CA -0.333 62.882 63.100 0.191 0.000 0.786 95 P CB 1.031 32.799 31.700 0.113 0.000 0.927 96 L N 2.370 123.685 121.223 0.153 0.000 2.455 96 L HA 0.217 4.557 4.340 0.000 0.000 0.272 96 L C 1.209 178.079 176.870 -0.000 0.000 1.174 96 L CA 0.309 55.160 54.840 0.019 0.000 0.869 96 L CB 0.253 42.359 42.059 0.078 0.000 1.130 96 L HN 0.581 nan 8.230 nan 0.000 0.474 97 T N -0.757 113.716 114.554 -0.135 0.000 2.916 97 T HA 0.728 5.078 4.350 0.000 0.000 0.292 97 T C -0.555 174.018 174.700 -0.212 0.000 1.055 97 T CA -0.699 61.372 62.100 -0.048 0.000 1.009 97 T CB 1.867 70.715 68.868 -0.033 0.000 1.118 97 T HN 0.154 nan 8.240 nan 0.000 0.497 98 F N -0.474 119.412 119.950 -0.107 0.000 2.712 98 F HA 0.834 5.361 4.527 0.000 0.000 0.367 98 F C 0.942 176.665 175.800 -0.127 0.000 1.132 98 F CA -0.859 57.061 58.000 -0.134 0.000 1.066 98 F CB 1.429 40.273 39.000 -0.259 0.000 1.416 98 F HN 1.018 nan 8.300 nan 0.000 0.515 99 G N -0.618 108.257 108.800 0.126 0.000 2.454 99 G HA2 0.453 4.413 3.960 0.000 0.000 0.329 99 G HA3 0.453 4.413 3.960 0.000 0.000 0.329 99 G C 0.332 175.266 174.900 0.056 0.000 1.177 99 G CA -0.119 45.025 45.100 0.073 0.000 0.951 99 G HN 0.710 nan 8.290 nan 0.000 0.485 100 S N 0.254 115.981 115.700 0.045 0.000 2.377 100 S HA 0.276 4.746 4.470 0.000 0.000 0.224 100 S C 1.352 176.006 174.600 0.091 0.000 1.042 100 S CA 1.182 59.397 58.200 0.025 0.000 1.086 100 S CB -0.796 62.418 63.200 0.024 0.000 0.995 100 S HN 2.444 nan 8.310 nan 0.000 0.428 101 G N -1.450 107.452 108.800 0.170 0.000 2.335 101 G HA2 0.353 4.313 3.960 0.000 0.000 0.592 101 G HA3 0.353 4.313 3.960 0.000 0.000 0.592 101 G C -1.065 173.934 174.900 0.166 0.000 1.442 101 G CA -0.481 44.779 45.100 0.265 0.000 0.976 101 G HN 0.472 nan 8.290 nan 0.000 0.652 102 T N 2.021 116.701 114.554 0.211 0.000 2.930 102 T HA 0.422 4.772 4.350 0.000 0.000 0.313 102 T C -0.117 174.677 174.700 0.156 0.000 1.019 102 T CA -0.684 61.502 62.100 0.142 0.000 1.004 102 T CB 1.341 70.320 68.868 0.185 0.000 0.987 102 T HN 0.461 nan 8.240 nan 0.000 0.456 103 K N 2.965 123.386 120.400 0.035 0.000 2.378 103 K HA 0.200 4.520 4.320 0.000 0.000 0.288 103 K C -0.150 176.578 176.600 0.214 0.000 1.057 103 K CA -0.639 55.712 56.287 0.107 0.000 0.971 103 K CB 0.611 33.106 32.500 -0.008 0.000 0.975 103 K HN 0.441 nan 8.250 nan 0.000 0.475 104 L N 5.387 126.755 121.223 0.242 0.000 2.399 104 L HA 0.098 4.438 4.340 0.000 0.000 0.257 104 L C -0.173 176.804 176.870 0.178 0.000 1.236 104 L CA 0.250 55.207 54.840 0.194 0.000 1.144 104 L CB -0.226 41.955 42.059 0.204 0.000 1.379 104 L HN 0.427 nan 8.230 nan 0.000 0.414 105 E N 3.636 123.952 120.200 0.193 0.000 2.220 105 E HA 0.105 4.455 4.350 0.000 0.000 0.272 105 E C 0.216 176.868 176.600 0.086 0.000 1.099 105 E CA -0.122 56.366 56.400 0.147 0.000 0.907 105 E CB 0.682 30.465 29.700 0.139 0.000 1.022 105 E HN 0.595 nan 8.360 nan 0.000 0.428 106 L N 3.073 124.338 121.223 0.070 0.000 2.347 106 L HA 0.203 4.543 4.340 0.000 0.000 0.172 106 L C 0.731 177.618 176.870 0.028 0.000 1.009 106 L CA 0.309 55.175 54.840 0.043 0.000 0.974 106 L CB 0.117 42.199 42.059 0.039 0.000 1.427 106 L HN 0.555 nan 8.230 nan 0.000 0.507 107 K N 0.000 120.410 120.400 0.016 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.291 56.287 0.007 0.000 0.838 107 K CB 0.000 32.502 32.500 0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543