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 3e3q_1_a DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.013 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 2 A N 1.759 124.570 122.820 -0.016 0.000 2.209 2 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 2 A C 1.740 179.311 177.584 -0.021 0.000 1.158 2 A CA 1.599 53.633 52.037 -0.004 0.000 0.742 2 A CB -0.075 18.919 19.000 -0.010 0.000 0.790 2 A HN 0.504 nan 8.150 nan 0.000 0.472 3 A N -0.557 122.227 122.820 -0.060 0.000 2.066 3 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 3 A C 0.824 178.381 177.584 -0.045 0.000 1.157 3 A CA 0.741 52.730 52.037 -0.079 0.000 0.670 3 A CB -0.238 18.666 19.000 -0.160 0.000 0.804 3 A HN 0.291 nan 8.150 nan 0.000 0.453 4 V N 2.072 121.980 119.914 -0.011 0.000 2.348 4 V HA 0.410 4.530 4.120 -0.000 0.000 0.270 4 V C 0.109 176.229 176.094 0.043 0.000 1.037 4 V CA 0.170 62.482 62.300 0.019 0.000 0.872 4 V CB 0.620 32.471 31.823 0.046 0.000 1.002 4 V HN 0.473 nan 8.190 nan 0.000 0.464 5 T N 2.448 117.027 114.554 0.041 0.000 2.841 5 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 5 T C -0.679 174.068 174.700 0.078 0.000 0.991 5 T CA -0.847 61.288 62.100 0.059 0.000 0.966 5 T CB 1.645 70.541 68.868 0.047 0.000 0.962 5 T HN 0.579 nan 8.240 nan 0.000 0.438 6 Q N 1.550 121.413 119.800 0.105 0.000 2.248 6 Q HA 0.734 5.074 4.340 -0.000 0.000 0.263 6 Q C -0.679 175.401 176.000 0.132 0.000 1.007 6 Q CA -1.144 54.751 55.803 0.153 0.000 0.877 6 Q CB 2.073 30.934 28.738 0.205 0.000 1.315 6 Q HN 0.742 nan 8.270 nan 0.000 0.454 7 S N 1.290 117.075 115.700 0.143 0.000 2.619 7 S HA 0.584 5.054 4.470 -0.000 0.000 0.280 7 S C -2.688 171.951 174.600 0.064 0.000 1.150 7 S CA -1.242 57.011 58.200 0.088 0.000 0.978 7 S CB 1.413 64.653 63.200 0.067 0.000 1.041 7 S HN 0.428 nan 8.310 nan 0.000 0.485 8 P HA 0.494 nan 4.420 nan 0.000 0.301 8 P C 0.151 177.480 177.300 0.048 0.000 1.309 8 P CA -0.536 62.586 63.100 0.036 0.000 0.782 8 P CB 1.095 32.804 31.700 0.015 0.000 1.282 9 R N 0.099 120.625 120.500 0.044 0.000 2.140 9 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 9 R C 0.205 176.525 176.300 0.034 0.000 1.059 9 R CA 1.252 57.379 56.100 0.046 0.000 1.000 9 R CB -0.247 30.081 30.300 0.048 0.000 0.910 9 R HN 0.407 nan 8.270 nan 0.000 0.455 10 N N 0.475 119.191 118.700 0.027 0.000 2.295 10 N HA 0.233 4.973 4.740 -0.000 0.000 0.293 10 N C -1.786 173.732 175.510 0.012 0.000 1.040 10 N CA -0.575 52.488 53.050 0.022 0.000 0.840 10 N CB 2.153 40.653 38.487 0.022 0.000 1.468 10 N HN -0.069 nan 8.380 nan 0.000 0.478 11 K N 1.053 121.458 120.400 0.009 0.000 2.535 11 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 11 K C -1.852 174.748 176.600 -0.000 0.000 0.942 11 K CA -0.513 55.771 56.287 -0.004 0.000 0.798 11 K CB 1.558 34.043 32.500 -0.026 0.000 1.267 11 K HN 0.161 nan 8.250 nan 0.000 0.434 12 V N 3.086 122.998 119.914 -0.004 0.000 2.448 12 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 12 V C -0.514 175.573 176.094 -0.011 0.000 1.025 12 V CA -0.612 61.687 62.300 -0.001 0.000 0.859 12 V CB 1.318 33.142 31.823 0.002 0.000 0.988 12 V HN 0.931 nan 8.190 nan 0.000 0.431 13 A N 4.231 127.043 122.820 -0.013 0.000 2.356 13 A HA 0.938 5.258 4.320 -0.000 0.000 0.323 13 A C -0.411 177.162 177.584 -0.018 0.000 1.119 13 A CA -0.623 51.400 52.037 -0.023 0.000 0.790 13 A CB 1.904 20.881 19.000 -0.038 0.000 1.273 13 A HN 1.218 nan 8.150 nan 0.000 0.452 14 V N -0.756 119.144 119.914 -0.022 0.000 2.743 14 V HA 0.623 4.743 4.120 -0.000 0.000 0.301 14 V C 0.353 176.433 176.094 -0.024 0.000 1.057 14 V CA -0.534 61.754 62.300 -0.019 0.000 1.006 14 V CB 0.814 32.626 31.823 -0.019 0.000 1.024 14 V HN 0.823 nan 8.190 nan 0.000 0.473 15 T N 3.504 118.046 114.554 -0.021 0.000 2.871 15 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 15 T C 1.335 176.017 174.700 -0.030 0.000 0.998 15 T CA 1.214 63.299 62.100 -0.025 0.000 1.162 15 T CB 0.264 69.120 68.868 -0.020 0.000 0.947 15 T HN 1.965 nan 8.240 nan 0.000 0.536 16 G N 2.794 111.571 108.800 -0.039 0.000 2.258 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 16 G C 0.076 174.947 174.900 -0.048 0.000 1.006 16 G CA 0.122 45.197 45.100 -0.042 0.000 0.620 16 G HN 0.819 nan 8.290 nan 0.000 0.511 17 E N 1.181 121.353 120.200 -0.047 0.000 2.442 17 E HA 0.272 4.622 4.350 -0.000 0.000 0.262 17 E C 0.335 176.894 176.600 -0.067 0.000 1.004 17 E CA -0.090 56.279 56.400 -0.052 0.000 0.928 17 E CB 0.273 29.944 29.700 -0.048 0.000 0.937 17 E HN 0.320 nan 8.360 nan 0.000 0.446 18 K N 4.044 124.404 120.400 -0.068 0.000 2.284 18 K HA 0.203 4.523 4.320 -0.000 0.000 0.287 18 K C -1.308 175.236 176.600 -0.094 0.000 1.081 18 K CA -0.514 55.724 56.287 -0.082 0.000 0.910 18 K CB 0.670 33.127 32.500 -0.072 0.000 1.088 18 K HN 0.253 nan 8.250 nan 0.000 0.478 19 V N 3.333 123.175 119.914 -0.120 0.000 2.547 19 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 19 V C -0.176 175.807 176.094 -0.184 0.000 1.040 19 V CA -0.670 61.545 62.300 -0.142 0.000 0.913 19 V CB 1.883 33.611 31.823 -0.159 0.000 0.992 19 V HN 0.757 nan 8.190 nan 0.000 0.449 20 T N 5.778 120.224 114.554 -0.180 0.000 2.963 20 T HA 0.493 4.843 4.350 -0.000 0.000 0.328 20 T C -0.420 174.147 174.700 -0.221 0.000 1.048 20 T CA -0.306 61.667 62.100 -0.212 0.000 1.033 20 T CB 0.418 69.198 68.868 -0.148 0.000 1.010 20 T HN 0.369 nan 8.240 nan 0.000 0.469 21 L N 2.424 123.430 121.223 -0.362 0.000 2.349 21 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 21 L C 0.584 177.379 176.870 -0.126 0.000 1.115 21 L CA -0.413 54.237 54.840 -0.317 0.000 0.820 21 L CB 0.873 42.541 42.059 -0.651 0.000 1.135 21 L HN 0.491 nan 8.230 nan 0.000 0.445 22 S N 1.428 117.194 115.700 0.111 0.000 2.472 22 S HA 0.469 4.939 4.470 -0.000 0.000 0.303 22 S C -0.884 173.928 174.600 0.353 0.000 1.099 22 S CA -0.537 57.794 58.200 0.218 0.000 1.077 22 S CB 1.810 65.073 63.200 0.106 0.000 1.031 22 S HN 0.690 nan 8.310 nan 0.000 0.487 23 c N 3.505 122.315 118.600 0.351 0.000 2.498 23 c HA 0.763 5.333 4.570 -0.000 0.000 0.316 23 c C -0.537 173.633 174.090 0.133 0.000 1.209 23 c CA -0.668 55.776 56.329 0.193 0.000 1.518 23 c CB 0.395 42.911 42.510 0.009 0.000 2.147 23 c HN 1.023 nan 8.230 nan 0.000 0.483 24 N N 2.891 121.639 118.700 0.079 0.000 2.295 24 N HA 0.687 5.426 4.740 -0.000 0.000 0.293 24 N C -1.367 174.158 175.510 0.025 0.000 1.040 24 N CA -0.238 52.846 53.050 0.058 0.000 0.840 24 N CB 1.456 39.973 38.487 0.050 0.000 1.468 24 N HN 0.765 nan 8.380 nan 0.000 0.478 25 Q N 0.514 120.319 119.800 0.009 0.000 2.285 25 Q HA 0.392 4.732 4.340 -0.000 0.000 0.269 25 Q C -1.032 174.931 176.000 -0.062 0.000 1.030 25 Q CA -0.825 54.958 55.803 -0.033 0.000 0.788 25 Q CB 1.263 29.981 28.738 -0.034 0.000 1.266 25 Q HN 0.475 nan 8.270 nan 0.000 0.438 26 T N -1.119 113.381 114.554 -0.091 0.000 3.258 26 T HA 0.295 4.645 4.350 -0.000 0.000 0.259 26 T C -0.037 174.562 174.700 -0.168 0.000 0.963 26 T CA -0.481 61.561 62.100 -0.097 0.000 0.919 26 T CB -0.346 68.481 68.868 -0.069 0.000 1.110 26 T HN 0.537 nan 8.240 nan 0.000 0.550 27 N N 2.353 120.883 118.700 -0.283 0.000 2.373 27 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 27 N C 0.748 176.022 175.510 -0.394 0.000 1.082 27 N CA 0.192 52.928 53.050 -0.523 0.000 0.885 27 N CB -0.142 37.660 38.487 -1.142 0.000 0.977 27 N HN 0.598 nan 8.380 nan 0.000 0.462 28 N N 0.561 119.147 118.700 -0.190 0.000 2.776 28 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 28 N C -1.117 174.449 175.510 0.094 0.000 1.111 28 N CA 0.565 53.593 53.050 -0.037 0.000 0.711 28 N CB -2.131 36.347 38.487 -0.013 0.000 1.065 28 N HN 0.504 nan 8.380 nan 0.000 0.556 29 H N -0.447 118.632 119.070 0.015 0.000 2.525 29 H HA 0.247 4.803 4.556 -0.000 0.000 0.339 29 H C 1.080 176.415 175.328 0.013 0.000 1.109 29 H CA -0.301 55.767 56.048 0.033 0.000 1.352 29 H CB 0.808 30.609 29.762 0.065 0.000 1.461 29 H HN 0.319 nan 8.280 nan 0.000 0.533 30 N N 1.357 120.138 118.700 0.135 0.000 2.290 30 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 30 N C -0.305 175.201 175.510 -0.007 0.000 1.016 30 N CA 0.177 53.260 53.050 0.054 0.000 0.871 30 N CB 0.284 38.803 38.487 0.053 0.000 0.987 30 N HN 0.510 nan 8.380 nan 0.000 0.431 31 N N 1.498 120.200 118.700 0.002 0.000 2.472 31 N HA 0.233 4.973 4.740 -0.000 0.000 0.277 31 N C -0.716 174.675 175.510 -0.197 0.000 1.081 31 N CA 0.528 53.488 53.050 -0.150 0.000 0.973 31 N CB 1.588 40.044 38.487 -0.051 0.000 1.105 31 N HN 0.105 nan 8.380 nan 0.000 0.470 32 M N 1.920 121.201 119.600 -0.532 0.000 2.518 32 M HA 0.439 4.919 4.480 -0.000 0.000 0.300 32 M C -1.487 174.515 176.300 -0.497 0.000 1.175 32 M CA -0.740 54.353 55.300 -0.346 0.000 0.890 32 M CB 1.949 34.359 32.600 -0.315 0.000 1.710 32 M HN 0.382 nan 8.290 nan 0.000 0.453 33 Y N -0.825 119.537 120.300 0.105 0.000 2.581 33 Y HA 0.542 5.092 4.550 -0.000 0.000 0.345 33 Y C -1.510 174.493 175.900 0.173 0.000 1.036 33 Y CA -1.347 56.908 58.100 0.259 0.000 1.042 33 Y CB 1.340 39.905 38.460 0.176 0.000 1.289 33 Y HN 0.659 nan 8.280 nan 0.000 0.471 34 W N 1.839 123.405 121.300 0.442 0.000 2.587 34 W HA 0.610 5.270 4.660 -0.000 0.000 0.324 34 W C -1.533 175.114 176.519 0.213 0.000 1.008 34 W CA -0.449 57.072 57.345 0.293 0.000 1.265 34 W CB 1.168 30.666 29.460 0.063 0.000 1.328 34 W HN 0.389 nan 8.180 nan 0.000 0.432 35 Y N 2.111 122.741 120.300 0.549 0.000 2.567 35 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 35 Y C 0.246 176.346 175.900 0.333 0.000 1.106 35 Y CA -1.403 56.938 58.100 0.400 0.000 1.157 35 Y CB 1.859 40.565 38.460 0.411 0.000 1.277 35 Y HN 0.316 nan 8.280 nan 0.000 0.490 36 R N 1.136 121.825 120.500 0.315 0.000 2.574 36 R HA 0.560 4.900 4.340 -0.000 0.000 0.288 36 R C -1.745 174.620 176.300 0.109 0.000 1.004 36 R CA -1.025 55.070 56.100 -0.009 0.000 0.895 36 R CB 2.045 32.112 30.300 -0.389 0.000 1.191 36 R HN 0.701 nan 8.270 nan 0.000 0.444 37 Q N 2.418 122.291 119.800 0.123 0.000 2.321 37 Q HA 0.247 4.586 4.340 -0.000 0.000 0.270 37 Q C -1.307 174.744 176.000 0.084 0.000 1.032 37 Q CA -0.652 55.248 55.803 0.162 0.000 0.784 37 Q CB 1.727 30.644 28.738 0.299 0.000 1.264 37 Q HN 0.855 nan 8.270 nan 0.000 0.448 38 D N 2.540 122.984 120.400 0.072 0.000 2.908 38 D HA 0.126 4.766 4.640 -0.000 0.000 0.361 38 D C -0.085 176.266 176.300 0.084 0.000 1.416 38 D CA -0.088 53.945 54.000 0.054 0.000 0.796 38 D CB 0.427 41.237 40.800 0.017 0.000 1.185 38 D HN 0.574 nan 8.370 nan 0.000 0.451 39 T N -5.265 109.370 114.554 0.135 0.000 4.440 39 T HA 0.354 4.703 4.350 -0.000 0.000 0.320 39 T C 1.388 176.235 174.700 0.245 0.000 0.880 39 T CA -0.034 62.196 62.100 0.216 0.000 0.813 39 T CB -0.338 68.685 68.868 0.258 0.000 1.037 39 T HN 0.538 nan 8.240 nan 0.000 0.588 40 G N 1.124 109.988 108.800 0.107 0.000 2.175 40 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 40 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 40 G C 0.151 174.970 174.900 -0.135 0.000 0.979 40 G CA 1.141 46.232 45.100 -0.014 0.000 0.663 40 G HN 0.819 nan 8.290 nan 0.000 0.533 41 H N -0.455 118.615 119.070 -0.000 0.000 3.447 41 H HA 0.578 5.134 4.556 -0.000 0.000 0.179 41 H C 0.808 176.123 175.328 -0.022 0.000 1.588 41 H CA -0.042 55.997 56.048 -0.014 0.000 1.691 41 H CB 0.101 29.861 29.762 -0.003 0.000 1.109 41 H HN 0.275 nan 8.280 nan 0.000 0.929 42 E N 0.998 121.299 120.200 0.169 0.000 2.529 42 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 42 E C -1.032 175.617 176.600 0.082 0.000 0.966 42 E CA -0.258 56.188 56.400 0.076 0.000 0.937 42 E CB 0.241 29.988 29.700 0.078 0.000 0.923 42 E HN 0.173 nan 8.360 nan 0.000 0.468 43 L N 5.339 126.592 121.223 0.050 0.000 2.326 43 L HA 0.355 4.695 4.340 -0.000 0.000 0.278 43 L C 0.431 177.478 176.870 0.294 0.000 1.092 43 L CA 0.187 55.114 54.840 0.145 0.000 0.810 43 L CB 1.060 43.117 42.059 -0.002 0.000 1.153 43 L HN 0.433 nan 8.230 nan 0.000 0.439 44 R N 2.510 123.208 120.500 0.330 0.000 2.494 44 R HA 0.495 4.834 4.340 -0.000 0.000 0.305 44 R C -1.050 175.358 176.300 0.179 0.000 0.959 44 R CA -1.279 54.977 56.100 0.260 0.000 0.864 44 R CB 2.043 32.422 30.300 0.133 0.000 1.159 44 R HN 0.334 nan 8.270 nan 0.000 0.446 45 L N 3.714 124.906 121.223 -0.051 0.000 2.455 45 L HA 0.097 4.436 4.340 -0.000 0.000 0.272 45 L C 0.624 177.420 176.870 -0.123 0.000 1.174 45 L CA 0.816 55.416 54.840 -0.401 0.000 0.869 45 L CB 0.350 42.168 42.059 -0.401 0.000 1.130 45 L HN 0.712 nan 8.230 nan 0.000 0.474 46 I N 3.989 124.518 120.570 -0.068 0.000 2.900 46 I HA 0.106 4.276 4.170 -0.000 0.000 0.251 46 I C -0.457 175.659 176.117 -0.001 0.000 1.102 46 I CA -0.007 61.273 61.300 -0.032 0.000 1.457 46 I CB 0.208 38.130 38.000 -0.130 0.000 1.285 46 I HN 0.433 nan 8.210 nan 0.000 0.459 47 Y N -0.455 119.919 120.300 0.123 0.000 2.544 47 Y HA 0.431 4.981 4.550 -0.000 0.000 0.342 47 Y C -0.930 175.235 175.900 0.442 0.000 1.062 47 Y CA -1.175 57.054 58.100 0.215 0.000 1.023 47 Y CB 1.971 40.521 38.460 0.150 0.000 1.308 47 Y HN 0.054 nan 8.280 nan 0.000 0.457 48 Y N -0.887 119.607 120.300 0.324 0.000 2.677 48 Y HA 0.854 5.404 4.550 -0.000 0.000 0.334 48 Y C -1.129 174.588 175.900 -0.306 0.000 1.154 48 Y CA -1.617 56.471 58.100 -0.020 0.000 1.070 48 Y CB 1.826 40.070 38.460 -0.360 0.000 1.294 48 Y HN 0.407 nan 8.280 nan 0.000 0.475 49 S N -0.132 115.166 115.700 -0.669 0.000 2.572 49 S HA 0.389 4.859 4.470 -0.000 0.000 0.274 49 S C -1.144 173.151 174.600 -0.509 0.000 1.150 49 S CA -0.585 57.187 58.200 -0.714 0.000 0.944 49 S CB 0.429 63.002 63.200 -1.045 0.000 1.071 49 S HN 0.647 nan 8.310 nan 0.000 0.479 50 Y N 3.252 123.435 120.300 -0.196 0.000 2.561 50 Y HA 0.406 4.956 4.550 -0.000 0.000 0.291 50 Y C 1.661 177.493 175.900 -0.114 0.000 1.141 50 Y CA 0.843 58.877 58.100 -0.110 0.000 1.303 50 Y CB 0.122 38.554 38.460 -0.046 0.000 1.015 50 Y HN 0.945 nan 8.280 nan 0.000 0.547 51 G N -1.471 107.316 108.800 -0.022 0.000 2.324 51 G HA2 0.414 4.374 3.960 -0.000 0.000 0.293 51 G HA3 0.414 4.374 3.960 -0.000 0.000 0.293 51 G C -1.414 173.456 174.900 -0.050 0.000 1.297 51 G CA -0.730 44.351 45.100 -0.031 0.000 0.853 51 G HN 0.182 nan 8.290 nan 0.000 0.535 52 A N -0.737 122.069 122.820 -0.024 0.000 2.567 52 A HA 0.563 4.883 4.320 -0.000 0.000 0.240 52 A C 1.783 179.367 177.584 -0.000 0.000 1.053 52 A CA 2.226 54.257 52.037 -0.010 0.000 0.755 52 A CB -0.397 18.605 19.000 0.005 0.000 0.978 52 A HN 2.895 nan 8.150 nan 0.000 0.507 53 G N 1.089 109.892 108.800 0.006 0.000 2.241 53 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 53 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 53 G C 0.633 175.541 174.900 0.014 0.000 0.998 53 G CA 0.615 45.724 45.100 0.014 0.000 0.621 53 G HN 1.787 nan 8.290 nan 0.000 0.519 54 S N 0.202 115.898 115.700 -0.006 0.000 2.525 54 S HA 0.703 5.173 4.470 -0.000 0.000 0.278 54 S C -0.260 174.307 174.600 -0.054 0.000 1.234 54 S CA 0.753 58.945 58.200 -0.012 0.000 1.058 54 S CB 1.543 64.753 63.200 0.018 0.000 0.983 54 S HN 0.594 nan 8.310 nan 0.000 0.495 55 T N 4.809 119.348 114.554 -0.025 0.000 3.170 55 T HA 0.361 4.711 4.350 -0.000 0.000 0.315 55 T C -1.759 172.939 174.700 -0.003 0.000 0.967 55 T CA -0.662 61.469 62.100 0.051 0.000 1.024 55 T CB 0.890 69.827 68.868 0.116 0.000 1.018 55 T HN 0.622 nan 8.240 nan 0.000 0.449 56 E N 2.783 122.856 120.200 -0.212 0.000 2.210 56 E HA 0.346 4.695 4.350 -0.000 0.000 0.266 56 E C -0.522 175.753 176.600 -0.541 0.000 0.883 56 E CA -0.851 55.249 56.400 -0.500 0.000 0.761 56 E CB 2.125 31.091 29.700 -1.224 0.000 1.156 56 E HN 0.477 nan 8.360 nan 0.000 0.412 57 K N 1.103 121.206 120.400 -0.494 0.000 2.401 57 K HA 0.249 4.569 4.320 -0.000 0.000 0.278 57 K C 0.833 177.230 176.600 -0.337 0.000 1.018 57 K CA 0.054 55.878 56.287 -0.771 0.000 0.981 57 K CB 0.750 32.986 32.500 -0.439 0.000 0.933 57 K HN 0.604 nan 8.250 nan 0.000 0.477 58 G N 1.526 110.140 108.800 -0.310 0.000 2.928 58 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.163 58 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.163 58 G C 0.104 174.982 174.900 -0.036 0.000 1.573 58 G CA -0.153 44.928 45.100 -0.031 0.000 1.084 58 G HN 0.579 nan 8.290 nan 0.000 0.569 59 D N -0.212 120.178 120.400 -0.016 0.000 2.305 59 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 59 D C 1.274 177.586 176.300 0.019 0.000 0.974 59 D CA 0.609 54.613 54.000 0.007 0.000 0.871 59 D CB 0.317 41.130 40.800 0.021 0.000 0.947 59 D HN 0.399 nan 8.370 nan 0.000 0.516 60 I N -2.236 118.350 120.570 0.026 0.000 2.948 60 I HA 0.306 4.476 4.170 -0.000 0.000 0.308 60 I C -2.361 173.844 176.117 0.147 0.000 1.478 60 I CA -1.494 59.858 61.300 0.086 0.000 0.843 60 I CB 1.832 39.901 38.000 0.115 0.000 2.100 60 I HN -0.330 nan 8.210 nan 0.000 0.625 61 P HA 0.078 nan 4.420 nan 0.000 0.249 61 P C -0.275 177.214 177.300 0.315 0.000 1.229 61 P CA 0.249 63.434 63.100 0.142 0.000 0.788 61 P CB 0.012 31.590 31.700 -0.203 0.000 1.072 62 D N 0.935 121.461 120.400 0.211 0.000 2.417 62 D HA 0.398 5.037 4.640 -0.000 0.000 0.250 62 D C 1.250 177.569 176.300 0.032 0.000 1.166 62 D CA 1.065 55.138 54.000 0.121 0.000 0.881 62 D CB -0.044 40.796 40.800 0.066 0.000 1.164 62 D HN 0.220 nan 8.370 nan 0.000 0.467 66 K N 1.669 122.026 120.400 -0.072 0.000 2.477 66 K HA 0.977 5.297 4.320 -0.000 0.000 0.255 66 K C -1.704 174.533 176.600 -0.605 0.000 0.952 66 K CA -0.568 55.526 56.287 -0.321 0.000 0.826 66 K CB 2.372 34.770 32.500 -0.171 0.000 1.331 66 K HN 0.863 nan 8.250 nan 0.000 0.437 67 A N 0.889 123.245 122.820 -0.773 0.000 2.479 67 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 67 A C -1.412 176.036 177.584 -0.227 0.000 1.121 67 A CA -0.636 51.039 52.037 -0.603 0.000 0.743 67 A CB 1.929 20.478 19.000 -0.751 0.000 1.323 67 A HN 0.542 nan 8.150 nan 0.000 0.415 68 S N -0.628 115.037 115.700 -0.057 0.000 2.603 68 S HA 0.582 5.052 4.470 -0.000 0.000 0.274 68 S C -1.188 173.587 174.600 0.291 0.000 1.168 68 S CA -0.509 57.741 58.200 0.083 0.000 0.963 68 S CB 1.242 64.444 63.200 0.004 0.000 1.078 68 S HN 0.828 nan 8.310 nan 0.000 0.477 69 R N 5.427 126.073 120.500 0.244 0.000 2.860 69 R HA 0.449 4.789 4.340 -0.000 0.000 0.282 69 R C -1.705 174.656 176.300 0.101 0.000 1.408 69 R CA -2.173 54.052 56.100 0.208 0.000 1.636 69 R CB 0.464 30.787 30.300 0.037 0.000 1.187 69 R HN 0.477 nan 8.270 nan 0.000 0.611 70 P HA -0.129 nan 4.420 nan 0.000 0.216 70 P C -0.215 177.112 177.300 0.046 0.000 1.150 70 P CA 1.065 64.201 63.100 0.059 0.000 0.837 70 P CB 0.406 32.139 31.700 0.055 0.000 0.786 71 S N -2.521 113.211 115.700 0.052 0.000 2.851 71 S HA 0.320 4.790 4.470 -0.000 0.000 0.313 71 S C 1.123 175.740 174.600 0.028 0.000 1.163 71 S CA -0.466 57.755 58.200 0.035 0.000 0.850 71 S CB 1.601 64.822 63.200 0.034 0.000 1.245 71 S HN -0.046 nan 8.310 nan 0.000 0.558 72 Q N 1.226 121.037 119.800 0.019 0.000 2.020 72 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 72 Q C 1.612 177.622 176.000 0.017 0.000 0.982 72 Q CA 2.417 58.228 55.803 0.012 0.000 0.838 72 Q CB -0.352 28.393 28.738 0.012 0.000 0.899 72 Q HN 0.802 nan 8.270 nan 0.000 0.423 73 E N -0.424 119.791 120.200 0.024 0.000 2.489 73 E HA 0.044 4.393 4.350 -0.000 0.000 0.193 73 E C -0.501 176.137 176.600 0.063 0.000 1.057 73 E CA 0.055 56.472 56.400 0.029 0.000 0.866 73 E CB 0.039 29.747 29.700 0.013 0.000 0.916 73 E HN 0.286 nan 8.360 nan 0.000 0.500 74 N N 0.887 119.641 118.700 0.090 0.000 2.354 74 N HA 0.296 5.036 4.740 -0.000 0.000 0.287 74 N C -1.824 173.843 175.510 0.262 0.000 1.016 74 N CA -0.498 52.641 53.050 0.148 0.000 0.871 74 N CB 1.339 39.894 38.487 0.112 0.000 1.299 74 N HN -0.018 nan 8.380 nan 0.000 0.482 75 F N 2.057 122.072 119.950 0.108 0.000 2.579 75 F HA 0.357 4.884 4.527 -0.000 0.000 0.325 75 F C -0.506 175.531 175.800 0.395 0.000 1.162 75 F CA -1.204 56.904 58.000 0.180 0.000 0.946 75 F CB 0.885 39.953 39.000 0.114 0.000 1.211 75 F HN 0.319 nan 8.300 nan 0.000 0.447 76 S N 6.120 121.895 115.700 0.124 0.000 2.472 76 S HA 0.791 5.261 4.470 -0.000 0.000 0.303 76 S C -1.300 173.033 174.600 -0.445 0.000 1.099 76 S CA -0.764 57.412 58.200 -0.039 0.000 1.077 76 S CB 2.119 65.294 63.200 -0.042 0.000 1.031 76 S HN 0.705 nan 8.310 nan 0.000 0.487 77 L N 2.487 123.218 121.223 -0.819 0.000 2.307 77 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 77 L C -0.537 175.973 176.870 -0.601 0.000 1.023 77 L CA 0.274 54.525 54.840 -0.982 0.000 0.810 77 L CB 1.775 42.818 42.059 -1.694 0.000 1.231 77 L HN 0.896 nan 8.230 nan 0.000 0.423 78 T N 5.891 120.214 114.554 -0.386 0.000 2.792 78 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 78 T C -0.721 173.891 174.700 -0.148 0.000 0.990 78 T CA -0.272 61.676 62.100 -0.252 0.000 0.960 78 T CB 1.024 69.772 68.868 -0.201 0.000 0.939 78 T HN 0.278 nan 8.240 nan 0.000 0.439 79 L N 3.751 124.877 121.223 -0.162 0.000 2.270 79 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 79 L C 1.596 178.373 176.870 -0.154 0.000 1.059 79 L CA -0.145 54.590 54.840 -0.175 0.000 0.839 79 L CB 0.883 42.830 42.059 -0.188 0.000 1.221 79 L HN 0.616 nan 8.230 nan 0.000 0.431 80 E N 1.350 121.466 120.200 -0.141 0.000 2.097 80 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 80 E C 0.433 176.974 176.600 -0.099 0.000 1.000 80 E CA 1.240 57.576 56.400 -0.107 0.000 0.804 80 E CB 0.249 29.896 29.700 -0.089 0.000 0.740 80 E HN 0.387 nan 8.360 nan 0.000 0.454 81 S N -0.772 114.862 115.700 -0.110 0.000 2.620 81 S HA 0.636 5.106 4.470 -0.000 0.000 0.244 81 S C -0.937 173.603 174.600 -0.100 0.000 1.192 81 S CA -0.262 57.884 58.200 -0.090 0.000 1.148 81 S CB 0.354 63.510 63.200 -0.073 0.000 1.106 81 S HN 0.418 nan 8.310 nan 0.000 0.474 82 A N 3.381 126.146 122.820 -0.092 0.000 2.584 82 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 82 A C 0.652 178.199 177.584 -0.063 0.000 1.043 82 A CA 0.715 52.703 52.037 -0.081 0.000 0.756 82 A CB -0.083 18.880 19.000 -0.062 0.000 0.963 82 A HN 0.864 nan 8.150 nan 0.000 0.511 83 T N 2.527 117.046 114.554 -0.058 0.000 2.916 83 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 83 T C -2.333 172.359 174.700 -0.013 0.000 1.119 83 T CA -1.463 60.614 62.100 -0.039 0.000 1.008 83 T CB 1.727 70.564 68.868 -0.051 0.000 1.129 83 T HN 0.236 nan 8.240 nan 0.000 0.480 84 P HA -0.107 nan 4.420 nan 0.000 0.220 84 P C 1.471 178.786 177.300 0.025 0.000 1.144 84 P CA 1.228 64.336 63.100 0.013 0.000 0.800 84 P CB 0.046 31.751 31.700 0.008 0.000 0.772 85 S N -1.235 114.475 115.700 0.018 0.000 2.447 85 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 85 S C 1.729 176.369 174.600 0.066 0.000 1.006 85 S CA 0.753 58.972 58.200 0.032 0.000 0.957 85 S CB -0.926 62.285 63.200 0.018 0.000 0.773 85 S HN 0.291 nan 8.310 nan 0.000 0.507 86 Q N 1.528 121.373 119.800 0.075 0.000 2.403 86 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 86 Q C 0.685 176.826 176.000 0.235 0.000 0.932 86 Q CA 0.495 56.406 55.803 0.181 0.000 0.945 86 Q CB 0.030 28.840 28.738 0.120 0.000 1.045 86 Q HN 0.646 nan 8.270 nan 0.000 0.511 87 T N -0.658 113.978 114.554 0.136 0.000 2.853 87 T HA 0.281 4.630 4.350 -0.000 0.000 0.298 87 T C -0.127 174.633 174.700 0.100 0.000 0.978 87 T CA 0.308 62.486 62.100 0.131 0.000 1.152 87 T CB 0.940 69.853 68.868 0.074 0.000 0.914 87 T HN 0.171 nan 8.240 nan 0.000 0.539 88 S N 2.803 118.563 115.700 0.100 0.000 2.655 88 S HA 0.402 4.871 4.470 -0.000 0.000 0.263 88 S C -1.747 172.814 174.600 -0.065 0.000 1.091 88 S CA -0.703 57.469 58.200 -0.046 0.000 0.865 88 S CB 0.573 63.644 63.200 -0.215 0.000 1.146 88 S HN 0.804 nan 8.310 nan 0.000 0.482 89 V N 3.017 122.842 119.914 -0.148 0.000 2.347 89 V HA 0.486 4.606 4.120 -0.000 0.000 0.280 89 V C -1.234 174.638 176.094 -0.370 0.000 1.021 89 V CA -0.350 61.837 62.300 -0.188 0.000 0.847 89 V CB 0.307 32.030 31.823 -0.167 0.000 0.990 89 V HN 0.711 nan 8.190 nan 0.000 0.444 90 Y N 4.769 124.937 120.300 -0.220 0.000 2.313 90 Y HA 0.611 5.161 4.550 -0.000 0.000 0.332 90 Y C -0.135 175.710 175.900 -0.093 0.000 1.071 90 Y CA -0.526 57.571 58.100 -0.005 0.000 1.169 90 Y CB 0.995 39.518 38.460 0.106 0.000 1.192 90 Y HN 0.496 nan 8.280 nan 0.000 0.487 91 F N 1.897 122.190 119.950 0.573 0.000 2.532 91 F HA 0.535 5.062 4.527 -0.000 0.000 0.321 91 F C -0.199 175.769 175.800 0.280 0.000 1.089 91 F CA -0.931 57.329 58.000 0.432 0.000 0.926 91 F CB 1.370 40.609 39.000 0.398 0.000 1.168 91 F HN 0.439 nan 8.300 nan 0.000 0.459 92 c N 3.013 121.658 118.600 0.075 0.000 2.411 92 c HA 0.963 5.533 4.570 -0.000 0.000 0.330 92 c C -0.429 173.554 174.090 -0.179 0.000 1.224 92 c CA -0.152 55.895 56.329 -0.470 0.000 1.770 92 c CB -0.175 41.765 42.510 -0.950 0.000 2.297 92 c HN 0.974 nan 8.230 nan 0.000 0.507 93 A N 3.718 126.406 122.820 -0.220 0.000 2.498 93 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 93 A C -0.484 177.115 177.584 0.024 0.000 1.075 93 A CA -0.093 51.721 52.037 -0.372 0.000 0.714 93 A CB 1.659 19.913 19.000 -1.244 0.000 1.299 93 A HN 1.730 nan 8.150 nan 0.000 0.407 94 S N -0.187 115.570 115.700 0.094 0.000 2.599 94 S HA 0.948 5.418 4.470 -0.000 0.000 0.294 94 S C -0.267 174.580 174.600 0.412 0.000 1.094 94 S CA -0.181 58.205 58.200 0.310 0.000 0.931 94 S CB 1.874 65.249 63.200 0.291 0.000 1.093 94 S HN 2.336 nan 8.310 nan 0.000 0.488 95 G N -0.856 108.135 108.800 0.318 0.000 2.733 95 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 95 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 95 G C -0.174 174.518 174.900 -0.348 0.000 1.452 95 G CA -0.301 44.736 45.100 -0.105 0.000 0.940 95 G HN 1.260 nan 8.290 nan 0.000 0.547 96 G N -0.394 107.993 108.800 -0.687 0.000 3.820 96 G HA2 0.648 4.608 3.960 -0.000 0.000 0.293 96 G HA3 0.648 4.608 3.960 -0.000 0.000 0.293 96 G C 0.761 175.588 174.900 -0.121 0.000 1.152 96 G CA 0.318 45.231 45.100 -0.312 0.000 0.921 96 G HN 2.019 nan 8.290 nan 0.000 0.544 97 G N -1.034 107.717 108.800 -0.082 0.000 3.067 97 G HA2 0.531 4.491 3.960 -0.000 0.000 0.686 97 G HA3 0.531 4.491 3.960 -0.000 0.000 0.686 97 G C 0.471 175.338 174.900 -0.055 0.000 1.119 97 G CA -0.040 45.041 45.100 -0.031 0.000 0.790 97 G HN 2.195 nan 8.290 nan 0.000 0.605 106 L N 2.960 123.871 121.223 -0.521 0.000 2.307 106 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 106 L C -1.297 175.254 176.870 -0.531 0.000 1.023 106 L CA -0.420 54.120 54.840 -0.501 0.000 0.810 106 L CB 0.776 42.531 42.059 -0.507 0.000 1.231 106 L HN 0.644 nan 8.230 nan 0.000 0.423 107 Y N 3.677 123.901 120.300 -0.126 0.000 2.328 107 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 107 Y C -0.380 175.441 175.900 -0.132 0.000 0.960 107 Y CA -0.590 57.508 58.100 -0.003 0.000 1.134 107 Y CB 0.991 39.490 38.460 0.066 0.000 1.166 107 Y HN 0.313 nan 8.280 nan 0.000 0.464 108 F N 1.052 121.047 119.950 0.077 0.000 2.403 108 F HA 0.675 5.202 4.527 -0.000 0.000 0.326 108 F C 1.063 176.916 175.800 0.089 0.000 1.081 108 F CA -0.798 57.226 58.000 0.040 0.000 1.041 108 F CB 0.964 39.912 39.000 -0.088 0.000 1.234 108 F HN 0.561 nan 8.300 nan 0.000 0.503 109 G N -0.111 108.873 108.800 0.308 0.000 2.547 109 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 109 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 109 G C 0.582 175.683 174.900 0.335 0.000 1.211 109 G CA -0.270 44.974 45.100 0.241 0.000 0.950 109 G HN 0.864 nan 8.290 nan 0.000 0.504 110 A N -1.203 121.766 122.820 0.249 0.000 2.125 110 A HA 0.465 4.785 4.320 -0.000 0.000 0.219 110 A C 1.561 179.352 177.584 0.346 0.000 1.156 110 A CA 1.733 53.924 52.037 0.256 0.000 0.671 110 A CB -0.982 18.113 19.000 0.158 0.000 0.794 110 A HN 2.589 nan 8.150 nan 0.000 0.459 111 G N -3.028 105.948 108.800 0.293 0.000 2.663 111 G HA2 0.137 4.097 3.960 -0.000 0.000 0.686 111 G HA3 0.137 4.097 3.960 -0.000 0.000 0.686 111 G C -0.493 174.375 174.900 -0.054 0.000 1.246 111 G CA -0.365 44.678 45.100 -0.095 0.000 0.795 111 G HN 0.725 nan 8.290 nan 0.000 0.627 112 T N 0.991 115.481 114.554 -0.107 0.000 2.906 112 T HA 0.509 4.859 4.350 -0.000 0.000 0.302 112 T C 0.390 175.106 174.700 0.025 0.000 1.002 112 T CA -0.602 61.515 62.100 0.028 0.000 0.988 112 T CB 1.242 70.180 68.868 0.116 0.000 0.972 112 T HN 0.735 nan 8.240 nan 0.000 0.447 113 R N 3.594 124.104 120.500 0.017 0.000 2.242 113 R HA 0.470 4.810 4.340 -0.000 0.000 0.334 113 R C -0.917 175.426 176.300 0.071 0.000 1.071 113 R CA -0.561 55.562 56.100 0.038 0.000 0.922 113 R CB 0.070 30.386 30.300 0.026 0.000 1.023 113 R HN 0.417 nan 8.270 nan 0.000 0.458 114 L N 3.673 124.976 121.223 0.134 0.000 2.305 114 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 114 L C -1.211 175.723 176.870 0.107 0.000 1.013 114 L CA 0.113 55.021 54.840 0.113 0.000 0.819 114 L CB 2.092 44.230 42.059 0.132 0.000 1.227 114 L HN 0.559 nan 8.230 nan 0.000 0.417 115 S N 3.523 119.258 115.700 0.059 0.000 2.501 115 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 115 S C -0.836 173.783 174.600 0.032 0.000 1.096 115 S CA -0.642 57.587 58.200 0.048 0.000 1.063 115 S CB 1.974 65.195 63.200 0.034 0.000 1.042 115 S HN 0.391 nan 8.310 nan 0.000 0.494 116 V N 3.540 123.473 119.914 0.030 0.000 2.384 116 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 116 V C -0.523 175.576 176.094 0.010 0.000 1.020 116 V CA -0.751 61.558 62.300 0.015 0.000 0.850 116 V CB 1.203 33.035 31.823 0.015 0.000 0.987 116 V HN 0.737 nan 8.190 nan 0.000 0.436 117 L N 5.870 127.095 121.223 0.003 0.000 2.275 117 L HA 0.682 5.022 4.340 -0.000 0.000 0.288 117 L C 0.644 177.512 176.870 -0.003 0.000 1.046 117 L CA 0.586 55.427 54.840 0.001 0.000 0.805 117 L CB 1.619 43.678 42.059 0.000 0.000 1.193 117 L HN 0.804 nan 8.230 nan 0.000 0.426 118 S N 0.000 115.699 115.700 -0.002 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 118 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517