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_e 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 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.404 56.400 0.008 0.000 0.976 1 E CB 0.000 29.634 29.700 -0.109 0.000 0.812 2 A N 1.771 124.580 122.820 -0.019 0.000 2.167 2 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 2 A C 1.774 179.344 177.584 -0.023 0.000 1.151 2 A CA 1.597 53.630 52.037 -0.006 0.000 0.735 2 A CB -0.067 18.926 19.000 -0.012 0.000 0.802 2 A HN 0.515 nan 8.150 nan 0.000 0.467 3 A N -0.499 122.284 122.820 -0.062 0.000 2.066 3 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 3 A C 0.880 178.435 177.584 -0.048 0.000 1.157 3 A CA 0.791 52.779 52.037 -0.082 0.000 0.670 3 A CB -0.313 18.590 19.000 -0.162 0.000 0.804 3 A HN 0.286 nan 8.150 nan 0.000 0.453 4 V N 2.007 121.911 119.914 -0.017 0.000 2.385 4 V HA 0.413 4.533 4.120 -0.000 0.000 0.269 4 V C 0.171 176.288 176.094 0.038 0.000 1.043 4 V CA 0.267 62.575 62.300 0.012 0.000 0.906 4 V CB 0.622 32.467 31.823 0.038 0.000 0.995 4 V HN 0.487 nan 8.190 nan 0.000 0.467 5 T N 2.455 117.032 114.554 0.038 0.000 2.841 5 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 5 T C -0.706 174.041 174.700 0.078 0.000 0.991 5 T CA -0.853 61.282 62.100 0.058 0.000 0.966 5 T CB 1.550 70.446 68.868 0.046 0.000 0.962 5 T HN 0.577 nan 8.240 nan 0.000 0.438 6 Q N 1.621 121.485 119.800 0.107 0.000 2.226 6 Q HA 0.716 5.056 4.340 -0.000 0.000 0.256 6 Q C -0.653 175.428 176.000 0.135 0.000 0.962 6 Q CA -1.087 54.811 55.803 0.159 0.000 0.887 6 Q CB 2.043 30.909 28.738 0.213 0.000 1.282 6 Q HN 0.740 nan 8.270 nan 0.000 0.449 7 S N 1.558 117.343 115.700 0.143 0.000 2.619 7 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 7 S C -2.648 171.986 174.600 0.058 0.000 1.150 7 S CA -1.266 56.985 58.200 0.085 0.000 0.978 7 S CB 1.333 64.572 63.200 0.065 0.000 1.041 7 S HN 0.423 nan 8.310 nan 0.000 0.485 8 P HA 0.479 nan 4.420 nan 0.000 0.301 8 P C 0.193 177.521 177.300 0.047 0.000 1.309 8 P CA -0.517 62.603 63.100 0.034 0.000 0.782 8 P CB 1.059 32.767 31.700 0.013 0.000 1.282 9 R N 0.114 120.640 120.500 0.043 0.000 2.100 9 R HA 0.152 4.492 4.340 -0.000 0.000 0.220 9 R C 0.290 176.611 176.300 0.035 0.000 1.091 9 R CA 1.285 57.414 56.100 0.048 0.000 0.986 9 R CB -0.267 30.063 30.300 0.049 0.000 0.888 9 R HN 0.407 nan 8.270 nan 0.000 0.444 10 N N 0.482 119.198 118.700 0.027 0.000 2.296 10 N HA 0.240 4.980 4.740 -0.000 0.000 0.294 10 N C -1.750 173.767 175.510 0.011 0.000 1.033 10 N CA -0.574 52.489 53.050 0.022 0.000 0.839 10 N CB 2.135 40.635 38.487 0.022 0.000 1.395 10 N HN -0.071 nan 8.380 nan 0.000 0.479 11 K N 1.077 121.481 120.400 0.008 0.000 2.535 11 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 11 K C -1.841 174.758 176.600 -0.001 0.000 0.942 11 K CA -0.506 55.777 56.287 -0.006 0.000 0.798 11 K CB 1.507 33.990 32.500 -0.029 0.000 1.267 11 K HN 0.161 nan 8.250 nan 0.000 0.434 12 V N 3.073 122.985 119.914 -0.005 0.000 2.448 12 V HA 0.865 4.985 4.120 -0.000 0.000 0.295 12 V C -0.472 175.615 176.094 -0.012 0.000 1.025 12 V CA -0.621 61.678 62.300 -0.001 0.000 0.859 12 V CB 1.305 33.130 31.823 0.002 0.000 0.988 12 V HN 0.923 nan 8.190 nan 0.000 0.431 13 A N 4.193 127.006 122.820 -0.013 0.000 2.380 13 A HA 0.931 5.251 4.320 -0.000 0.000 0.315 13 A C -0.441 177.132 177.584 -0.018 0.000 1.101 13 A CA -0.628 51.395 52.037 -0.023 0.000 0.771 13 A CB 1.917 20.895 19.000 -0.036 0.000 1.287 13 A HN 1.219 nan 8.150 nan 0.000 0.436 14 V N -0.595 119.306 119.914 -0.022 0.000 2.743 14 V HA 0.623 4.743 4.120 -0.000 0.000 0.301 14 V C 0.354 176.434 176.094 -0.023 0.000 1.057 14 V CA -0.529 61.761 62.300 -0.018 0.000 1.006 14 V CB 0.811 32.623 31.823 -0.018 0.000 1.024 14 V HN 0.828 nan 8.190 nan 0.000 0.473 15 T N 3.653 118.195 114.554 -0.019 0.000 2.871 15 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 15 T C 1.338 176.021 174.700 -0.029 0.000 0.998 15 T CA 1.240 63.326 62.100 -0.024 0.000 1.162 15 T CB 0.194 69.051 68.868 -0.019 0.000 0.947 15 T HN 1.973 nan 8.240 nan 0.000 0.536 16 G N 2.795 111.572 108.800 -0.038 0.000 2.258 16 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.233 16 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.233 16 G C 0.068 174.940 174.900 -0.046 0.000 1.006 16 G CA 0.102 45.178 45.100 -0.041 0.000 0.620 16 G HN 0.814 nan 8.290 nan 0.000 0.511 17 E N 1.129 121.302 120.200 -0.045 0.000 2.415 17 E HA 0.304 4.654 4.350 -0.000 0.000 0.262 17 E C 0.294 176.855 176.600 -0.065 0.000 1.038 17 E CA -0.131 56.239 56.400 -0.050 0.000 0.921 17 E CB 0.292 29.964 29.700 -0.046 0.000 0.950 17 E HN 0.319 nan 8.360 nan 0.000 0.438 18 K N 3.744 124.105 120.400 -0.066 0.000 2.267 18 K HA 0.228 4.548 4.320 -0.000 0.000 0.282 18 K C -1.370 175.175 176.600 -0.092 0.000 1.078 18 K CA -0.540 55.699 56.287 -0.080 0.000 0.903 18 K CB 0.782 33.240 32.500 -0.070 0.000 1.111 18 K HN 0.247 nan 8.250 nan 0.000 0.475 19 V N 3.380 123.224 119.914 -0.117 0.000 2.513 19 V HA 0.335 4.455 4.120 -0.000 0.000 0.299 19 V C -0.286 175.698 176.094 -0.183 0.000 1.035 19 V CA -0.704 61.512 62.300 -0.140 0.000 0.889 19 V CB 1.924 33.654 31.823 -0.154 0.000 0.988 19 V HN 0.778 nan 8.190 nan 0.000 0.440 20 T N 5.902 120.348 114.554 -0.180 0.000 2.892 20 T HA 0.508 4.858 4.350 -0.000 0.000 0.311 20 T C -0.383 174.179 174.700 -0.229 0.000 1.033 20 T CA -0.301 61.671 62.100 -0.214 0.000 0.991 20 T CB 0.437 69.215 68.868 -0.150 0.000 0.981 20 T HN 0.364 nan 8.240 nan 0.000 0.457 21 L N 2.473 123.471 121.223 -0.376 0.000 2.349 21 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 21 L C 0.586 177.368 176.870 -0.148 0.000 1.115 21 L CA -0.410 54.223 54.840 -0.345 0.000 0.820 21 L CB 0.847 42.472 42.059 -0.723 0.000 1.135 21 L HN 0.498 nan 8.230 nan 0.000 0.445 22 S N 1.462 117.216 115.700 0.090 0.000 2.472 22 S HA 0.472 4.942 4.470 -0.000 0.000 0.303 22 S C -0.875 173.936 174.600 0.352 0.000 1.099 22 S CA -0.542 57.781 58.200 0.204 0.000 1.077 22 S CB 1.783 65.043 63.200 0.099 0.000 1.031 22 S HN 0.690 nan 8.310 nan 0.000 0.487 23 c N 3.557 122.369 118.600 0.353 0.000 2.498 23 c HA 0.758 5.328 4.570 -0.000 0.000 0.316 23 c C -0.591 173.579 174.090 0.135 0.000 1.209 23 c CA -0.677 55.773 56.329 0.201 0.000 1.518 23 c CB 0.378 42.904 42.510 0.026 0.000 2.147 23 c HN 1.025 nan 8.230 nan 0.000 0.483 24 N N 2.981 121.728 118.700 0.079 0.000 2.295 24 N HA 0.686 5.426 4.740 -0.000 0.000 0.293 24 N C -1.331 174.192 175.510 0.022 0.000 1.040 24 N CA -0.231 52.853 53.050 0.056 0.000 0.840 24 N CB 1.442 39.959 38.487 0.049 0.000 1.468 24 N HN 0.767 nan 8.380 nan 0.000 0.478 25 Q N 0.554 120.358 119.800 0.007 0.000 2.323 25 Q HA 0.398 4.738 4.340 -0.000 0.000 0.271 25 Q C -1.032 174.931 176.000 -0.062 0.000 1.048 25 Q CA -0.829 54.953 55.803 -0.036 0.000 0.792 25 Q CB 1.292 30.006 28.738 -0.040 0.000 1.280 25 Q HN 0.473 nan 8.270 nan 0.000 0.441 26 T N -1.101 113.398 114.554 -0.091 0.000 3.258 26 T HA 0.301 4.651 4.350 -0.000 0.000 0.259 26 T C -0.062 174.539 174.700 -0.165 0.000 0.963 26 T CA -0.503 61.540 62.100 -0.096 0.000 0.919 26 T CB -0.362 68.466 68.868 -0.068 0.000 1.110 26 T HN 0.542 nan 8.240 nan 0.000 0.550 27 N N 2.283 120.815 118.700 -0.279 0.000 2.299 27 N HA 0.058 4.798 4.740 -0.000 0.000 0.187 27 N C 0.709 176.005 175.510 -0.357 0.000 1.099 27 N CA 0.086 52.829 53.050 -0.512 0.000 0.867 27 N CB -0.115 37.676 38.487 -1.160 0.000 0.974 27 N HN 0.562 nan 8.380 nan 0.000 0.477 28 N N 0.672 119.278 118.700 -0.157 0.000 2.747 28 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 28 N C -1.060 174.524 175.510 0.124 0.000 1.107 28 N CA 0.614 53.657 53.050 -0.011 0.000 0.707 28 N CB -2.057 36.432 38.487 0.004 0.000 1.054 28 N HN 0.517 nan 8.380 nan 0.000 0.555 29 H N -0.616 118.463 119.070 0.016 0.000 2.511 29 H HA 0.250 4.806 4.556 -0.000 0.000 0.346 29 H C 1.018 176.353 175.328 0.013 0.000 1.128 29 H CA -0.315 55.752 56.048 0.033 0.000 1.342 29 H CB 0.825 30.625 29.762 0.063 0.000 1.470 29 H HN 0.320 nan 8.280 nan 0.000 0.546 30 N N 1.019 119.795 118.700 0.126 0.000 2.336 30 N HA -0.058 4.682 4.740 -0.000 0.000 0.177 30 N C -0.341 175.163 175.510 -0.009 0.000 1.018 30 N CA 0.066 53.146 53.050 0.050 0.000 0.878 30 N CB 0.345 38.861 38.487 0.049 0.000 0.997 30 N HN 0.487 nan 8.380 nan 0.000 0.433 31 N N 1.478 120.179 118.700 0.002 0.000 2.472 31 N HA 0.254 4.994 4.740 -0.000 0.000 0.277 31 N C -0.753 174.652 175.510 -0.175 0.000 1.081 31 N CA 0.504 53.471 53.050 -0.137 0.000 0.973 31 N CB 1.602 40.071 38.487 -0.029 0.000 1.105 31 N HN 0.094 nan 8.380 nan 0.000 0.470 32 M N 1.926 121.212 119.600 -0.523 0.000 2.518 32 M HA 0.434 4.914 4.480 -0.000 0.000 0.300 32 M C -1.498 174.485 176.300 -0.528 0.000 1.175 32 M CA -0.725 54.362 55.300 -0.354 0.000 0.890 32 M CB 1.973 34.357 32.600 -0.360 0.000 1.710 32 M HN 0.382 nan 8.290 nan 0.000 0.453 33 Y N -0.801 119.528 120.300 0.049 0.000 2.581 33 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 33 Y C -1.502 174.509 175.900 0.185 0.000 1.036 33 Y CA -1.353 56.889 58.100 0.236 0.000 1.042 33 Y CB 1.375 39.940 38.460 0.176 0.000 1.289 33 Y HN 0.659 nan 8.280 nan 0.000 0.471 34 W N 1.685 123.267 121.300 0.470 0.000 2.587 34 W HA 0.606 5.266 4.660 -0.000 0.000 0.324 34 W C -1.578 175.072 176.519 0.219 0.000 1.008 34 W CA -0.446 57.087 57.345 0.314 0.000 1.265 34 W CB 1.179 30.694 29.460 0.091 0.000 1.328 34 W HN 0.376 nan 8.180 nan 0.000 0.432 35 Y N 2.198 122.831 120.300 0.555 0.000 2.567 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.333 35 Y C 0.278 176.376 175.900 0.330 0.000 1.106 35 Y CA -1.390 56.952 58.100 0.403 0.000 1.157 35 Y CB 1.877 40.588 38.460 0.419 0.000 1.277 35 Y HN 0.316 nan 8.280 nan 0.000 0.490 36 R N 1.146 121.829 120.500 0.304 0.000 2.621 36 R HA 0.595 4.935 4.340 -0.000 0.000 0.284 36 R C -1.738 174.628 176.300 0.110 0.000 0.998 36 R CA -1.058 55.030 56.100 -0.020 0.000 0.895 36 R CB 2.182 32.229 30.300 -0.423 0.000 1.195 36 R HN 0.703 nan 8.270 nan 0.000 0.450 37 Q N 2.170 122.039 119.800 0.116 0.000 2.304 37 Q HA 0.250 4.590 4.340 -0.000 0.000 0.270 37 Q C -1.356 174.695 176.000 0.085 0.000 1.035 37 Q CA -0.644 55.256 55.803 0.162 0.000 0.781 37 Q CB 1.795 30.716 28.738 0.305 0.000 1.261 37 Q HN 0.860 nan 8.270 nan 0.000 0.444 38 D N 2.533 122.977 120.400 0.073 0.000 2.837 38 D HA 0.126 4.766 4.640 -0.000 0.000 0.340 38 D C 0.034 176.385 176.300 0.085 0.000 1.451 38 D CA -0.017 54.016 54.000 0.056 0.000 0.798 38 D CB 0.485 41.296 40.800 0.018 0.000 1.169 38 D HN 0.586 nan 8.370 nan 0.000 0.449 39 T N -5.332 109.303 114.554 0.135 0.000 3.993 39 T HA 0.366 4.716 4.350 -0.000 0.000 0.314 39 T C 1.425 176.259 174.700 0.223 0.000 0.879 39 T CA 0.022 62.248 62.100 0.210 0.000 0.892 39 T CB -0.144 68.885 68.868 0.268 0.000 1.155 39 T HN 0.501 nan 8.240 nan 0.000 0.677 40 G N 1.135 109.999 108.800 0.107 0.000 2.168 40 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 40 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 40 G C 0.135 174.966 174.900 -0.115 0.000 0.977 40 G CA 0.952 46.048 45.100 -0.007 0.000 0.659 40 G HN 0.804 nan 8.290 nan 0.000 0.533 41 H N -0.292 118.780 119.070 0.002 0.000 3.310 41 H HA 0.579 5.135 4.556 -0.000 0.000 0.176 41 H C 0.843 176.160 175.328 -0.018 0.000 1.558 41 H CA 0.021 56.062 56.048 -0.011 0.000 1.693 41 H CB 0.092 29.853 29.762 -0.001 0.000 1.226 41 H HN 0.294 nan 8.280 nan 0.000 0.938 42 E N 0.919 121.223 120.200 0.174 0.000 2.529 42 E HA -0.005 4.345 4.350 -0.000 0.000 0.259 42 E C -1.050 175.602 176.600 0.087 0.000 0.966 42 E CA -0.263 56.186 56.400 0.081 0.000 0.937 42 E CB 0.250 29.998 29.700 0.080 0.000 0.923 42 E HN 0.174 nan 8.360 nan 0.000 0.468 43 L N 5.260 126.518 121.223 0.059 0.000 2.326 43 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 43 L C 0.432 177.478 176.870 0.294 0.000 1.092 43 L CA 0.135 55.068 54.840 0.153 0.000 0.810 43 L CB 1.118 43.191 42.059 0.023 0.000 1.153 43 L HN 0.439 nan 8.230 nan 0.000 0.439 44 R N 2.378 123.074 120.500 0.326 0.000 2.562 44 R HA 0.504 4.844 4.340 -0.000 0.000 0.298 44 R C -1.076 175.339 176.300 0.193 0.000 0.961 44 R CA -1.278 54.979 56.100 0.262 0.000 0.881 44 R CB 2.071 32.451 30.300 0.134 0.000 1.159 44 R HN 0.330 nan 8.270 nan 0.000 0.450 45 L N 3.772 124.978 121.223 -0.028 0.000 2.410 45 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 45 L C 0.656 177.462 176.870 -0.107 0.000 1.144 45 L CA 0.760 55.383 54.840 -0.363 0.000 0.863 45 L CB 0.346 42.183 42.059 -0.371 0.000 1.140 45 L HN 0.706 nan 8.230 nan 0.000 0.463 46 I N 4.183 124.720 120.570 -0.056 0.000 2.681 46 I HA 0.088 4.258 4.170 -0.000 0.000 0.247 46 I C -0.416 175.712 176.117 0.019 0.000 1.091 46 I CA 0.080 61.365 61.300 -0.024 0.000 1.442 46 I CB 0.174 38.104 38.000 -0.118 0.000 1.219 46 I HN 0.432 nan 8.210 nan 0.000 0.451 47 Y N -0.591 119.782 120.300 0.121 0.000 2.571 47 Y HA 0.433 4.983 4.550 -0.000 0.000 0.341 47 Y C -0.925 175.231 175.900 0.427 0.000 1.076 47 Y CA -1.185 57.037 58.100 0.203 0.000 1.029 47 Y CB 1.965 40.510 38.460 0.142 0.000 1.308 47 Y HN 0.055 nan 8.280 nan 0.000 0.461 48 Y N -0.958 119.549 120.300 0.346 0.000 2.677 48 Y HA 0.849 5.399 4.550 -0.000 0.000 0.334 48 Y C -1.139 174.553 175.900 -0.348 0.000 1.154 48 Y CA -1.591 56.476 58.100 -0.056 0.000 1.070 48 Y CB 1.826 40.042 38.460 -0.406 0.000 1.294 48 Y HN 0.409 nan 8.280 nan 0.000 0.475 49 S N -0.117 115.158 115.700 -0.708 0.000 2.572 49 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 49 S C -1.213 173.078 174.600 -0.515 0.000 1.150 49 S CA -0.600 57.173 58.200 -0.711 0.000 0.944 49 S CB 0.402 63.008 63.200 -0.989 0.000 1.071 49 S HN 0.646 nan 8.310 nan 0.000 0.479 50 Y N 3.303 123.494 120.300 -0.182 0.000 2.583 50 Y HA 0.413 4.963 4.550 -0.000 0.000 0.293 50 Y C 1.656 177.490 175.900 -0.110 0.000 1.157 50 Y CA 0.818 58.855 58.100 -0.104 0.000 1.315 50 Y CB 0.062 38.500 38.460 -0.038 0.000 1.021 50 Y HN 0.967 nan 8.280 nan 0.000 0.536 51 G N -1.327 107.456 108.800 -0.028 0.000 2.359 51 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 51 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 51 G C -1.352 173.521 174.900 -0.044 0.000 1.300 51 G CA -0.771 44.310 45.100 -0.031 0.000 0.888 51 G HN 0.204 nan 8.290 nan 0.000 0.541 52 A N -0.702 122.108 122.820 -0.017 0.000 2.567 52 A HA 0.561 4.881 4.320 -0.000 0.000 0.240 52 A C 1.860 179.448 177.584 0.007 0.000 1.053 52 A CA 2.358 54.394 52.037 -0.001 0.000 0.755 52 A CB -0.412 18.595 19.000 0.010 0.000 0.978 52 A HN 2.909 nan 8.150 nan 0.000 0.507 53 G N 1.108 109.917 108.800 0.015 0.000 2.225 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 53 G C 0.647 175.560 174.900 0.022 0.000 0.988 53 G CA 0.696 45.809 45.100 0.021 0.000 0.625 53 G HN 1.802 nan 8.290 nan 0.000 0.527 54 S N 0.120 115.823 115.700 0.005 0.000 2.525 54 S HA 0.696 5.166 4.470 -0.000 0.000 0.278 54 S C -0.213 174.368 174.600 -0.033 0.000 1.234 54 S CA 0.763 58.964 58.200 0.002 0.000 1.058 54 S CB 1.511 64.728 63.200 0.028 0.000 0.983 54 S HN 0.591 nan 8.310 nan 0.000 0.495 55 T N 4.825 119.374 114.554 -0.009 0.000 3.186 55 T HA 0.334 4.684 4.350 -0.000 0.000 0.320 55 T C -1.740 172.970 174.700 0.017 0.000 0.955 55 T CA -0.657 61.477 62.100 0.056 0.000 1.030 55 T CB 0.808 69.737 68.868 0.102 0.000 1.013 55 T HN 0.619 nan 8.240 nan 0.000 0.454 56 E N 2.802 122.889 120.200 -0.189 0.000 2.199 56 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 56 E C -0.436 175.853 176.600 -0.518 0.000 0.882 56 E CA -0.827 55.286 56.400 -0.478 0.000 0.759 56 E CB 2.104 31.082 29.700 -1.204 0.000 1.148 56 E HN 0.471 nan 8.360 nan 0.000 0.412 57 K N 1.037 121.141 120.400 -0.494 0.000 2.382 57 K HA 0.267 4.587 4.320 -0.000 0.000 0.275 57 K C 0.821 177.210 176.600 -0.352 0.000 1.009 57 K CA 0.018 55.818 56.287 -0.811 0.000 0.970 57 K CB 0.786 32.995 32.500 -0.485 0.000 0.934 57 K HN 0.604 nan 8.250 nan 0.000 0.479 58 G N 1.248 109.864 108.800 -0.307 0.000 2.975 58 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.159 58 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.159 58 G C 0.049 174.930 174.900 -0.031 0.000 1.525 58 G CA -0.161 44.926 45.100 -0.022 0.000 1.075 58 G HN 0.585 nan 8.290 nan 0.000 0.574 59 D N -0.172 120.222 120.400 -0.010 0.000 2.327 59 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 59 D C 1.198 177.509 176.300 0.018 0.000 0.989 59 D CA 0.544 54.550 54.000 0.009 0.000 0.873 59 D CB 0.401 41.216 40.800 0.025 0.000 0.955 59 D HN 0.404 nan 8.370 nan 0.000 0.515 60 I N -2.307 118.276 120.570 0.022 0.000 2.933 60 I HA 0.300 4.470 4.170 -0.000 0.000 0.306 60 I C -2.415 173.783 176.117 0.134 0.000 1.516 60 I CA -1.499 59.848 61.300 0.079 0.000 0.819 60 I CB 1.921 39.986 38.000 0.109 0.000 2.085 60 I HN -0.339 nan 8.210 nan 0.000 0.621 61 P HA 0.085 nan 4.420 nan 0.000 0.245 61 P C -0.241 177.232 177.300 0.288 0.000 1.206 61 P CA 0.258 63.419 63.100 0.102 0.000 0.781 61 P CB 0.026 31.567 31.700 -0.265 0.000 0.994 62 D N 0.930 121.446 120.400 0.193 0.000 2.450 62 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 62 D C 1.236 177.544 176.300 0.013 0.000 1.162 62 D CA 1.063 55.127 54.000 0.107 0.000 0.879 62 D CB -0.056 40.779 40.800 0.058 0.000 1.163 62 D HN 0.216 nan 8.370 nan 0.000 0.472 66 K N 1.742 122.129 120.400 -0.022 0.000 2.426 66 K HA 0.981 5.301 4.320 -0.000 0.000 0.251 66 K C -1.659 174.588 176.600 -0.588 0.000 0.941 66 K CA -0.574 55.549 56.287 -0.273 0.000 0.808 66 K CB 2.318 34.727 32.500 -0.152 0.000 1.265 66 K HN 0.853 nan 8.250 nan 0.000 0.432 67 A N 0.949 123.293 122.820 -0.793 0.000 2.479 67 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 67 A C -1.393 176.029 177.584 -0.269 0.000 1.121 67 A CA -0.646 50.995 52.037 -0.660 0.000 0.743 67 A CB 1.931 20.406 19.000 -0.876 0.000 1.323 67 A HN 0.543 nan 8.150 nan 0.000 0.415 68 S N -0.608 115.023 115.700 -0.114 0.000 2.603 68 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 68 S C -1.148 173.608 174.600 0.260 0.000 1.168 68 S CA -0.509 57.721 58.200 0.050 0.000 0.963 68 S CB 1.196 64.385 63.200 -0.019 0.000 1.078 68 S HN 0.813 nan 8.310 nan 0.000 0.477 69 R N 5.475 126.121 120.500 0.245 0.000 2.860 69 R HA 0.446 4.786 4.340 -0.000 0.000 0.282 69 R C -1.682 174.683 176.300 0.108 0.000 1.408 69 R CA -2.168 54.068 56.100 0.228 0.000 1.636 69 R CB 0.422 30.770 30.300 0.080 0.000 1.187 69 R HN 0.470 nan 8.270 nan 0.000 0.611 70 P HA -0.142 nan 4.420 nan 0.000 0.216 70 P C -0.199 177.130 177.300 0.048 0.000 1.150 70 P CA 1.102 64.237 63.100 0.060 0.000 0.837 70 P CB 0.400 32.133 31.700 0.054 0.000 0.786 71 S N -2.622 113.111 115.700 0.055 0.000 2.840 71 S HA 0.314 4.784 4.470 -0.000 0.000 0.307 71 S C 1.112 175.732 174.600 0.032 0.000 1.180 71 S CA -0.434 57.789 58.200 0.038 0.000 0.846 71 S CB 1.554 64.775 63.200 0.035 0.000 1.233 71 S HN -0.048 nan 8.310 nan 0.000 0.548 72 Q N 1.239 121.053 119.800 0.023 0.000 2.020 72 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 72 Q C 1.601 177.613 176.000 0.020 0.000 0.982 72 Q CA 2.444 58.257 55.803 0.016 0.000 0.838 72 Q CB -0.357 28.390 28.738 0.016 0.000 0.899 72 Q HN 0.801 nan 8.270 nan 0.000 0.423 73 E N -0.463 119.753 120.200 0.027 0.000 2.479 73 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 73 E C -0.516 176.122 176.600 0.064 0.000 1.049 73 E CA 0.038 56.456 56.400 0.031 0.000 0.870 73 E CB 0.052 29.761 29.700 0.015 0.000 0.944 73 E HN 0.280 nan 8.360 nan 0.000 0.492 74 N N 0.908 119.664 118.700 0.092 0.000 2.354 74 N HA 0.287 5.027 4.740 -0.000 0.000 0.287 74 N C -1.855 173.812 175.510 0.262 0.000 1.016 74 N CA -0.499 52.640 53.050 0.148 0.000 0.871 74 N CB 1.312 39.865 38.487 0.111 0.000 1.299 74 N HN -0.013 nan 8.380 nan 0.000 0.482 75 F N 2.135 122.148 119.950 0.105 0.000 2.612 75 F HA 0.351 4.878 4.527 -0.000 0.000 0.332 75 F C -0.457 175.580 175.800 0.395 0.000 1.167 75 F CA -1.183 56.921 58.000 0.174 0.000 0.970 75 F CB 0.880 39.944 39.000 0.107 0.000 1.234 75 F HN 0.310 nan 8.300 nan 0.000 0.453 76 S N 6.305 122.056 115.700 0.085 0.000 2.472 76 S HA 0.778 5.248 4.470 -0.000 0.000 0.303 76 S C -1.285 173.035 174.600 -0.467 0.000 1.099 76 S CA -0.749 57.410 58.200 -0.068 0.000 1.077 76 S CB 1.995 65.158 63.200 -0.062 0.000 1.031 76 S HN 0.704 nan 8.310 nan 0.000 0.487 77 L N 2.666 123.395 121.223 -0.823 0.000 2.295 77 L HA 0.694 5.034 4.340 -0.000 0.000 0.285 77 L C -0.521 175.990 176.870 -0.598 0.000 1.035 77 L CA 0.295 54.554 54.840 -0.968 0.000 0.806 77 L CB 1.809 42.884 42.059 -1.640 0.000 1.214 77 L HN 0.901 nan 8.230 nan 0.000 0.426 78 T N 5.872 120.196 114.554 -0.382 0.000 2.812 78 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 78 T C -0.765 173.853 174.700 -0.137 0.000 0.990 78 T CA -0.287 61.665 62.100 -0.248 0.000 0.960 78 T CB 0.960 69.708 68.868 -0.200 0.000 0.948 78 T HN 0.267 nan 8.240 nan 0.000 0.438 79 L N 3.752 124.886 121.223 -0.148 0.000 2.282 79 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 79 L C 1.638 178.421 176.870 -0.145 0.000 1.075 79 L CA -0.128 54.618 54.840 -0.157 0.000 0.839 79 L CB 0.823 42.782 42.059 -0.167 0.000 1.219 79 L HN 0.609 nan 8.230 nan 0.000 0.434 80 E N 1.415 121.536 120.200 -0.133 0.000 2.085 80 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 80 E C 0.434 176.977 176.600 -0.095 0.000 0.994 80 E CA 1.192 57.530 56.400 -0.103 0.000 0.801 80 E CB 0.258 29.907 29.700 -0.085 0.000 0.743 80 E HN 0.403 nan 8.360 nan 0.000 0.453 81 S N -0.747 114.889 115.700 -0.107 0.000 2.571 81 S HA 0.631 5.101 4.470 -0.000 0.000 0.238 81 S C -0.904 173.638 174.600 -0.096 0.000 1.153 81 S CA -0.258 57.890 58.200 -0.087 0.000 1.141 81 S CB 0.280 63.437 63.200 -0.071 0.000 1.133 81 S HN 0.406 nan 8.310 nan 0.000 0.464 82 A N 3.317 126.085 122.820 -0.087 0.000 2.603 82 A HA 0.459 4.779 4.320 -0.000 0.000 0.235 82 A C 0.655 178.203 177.584 -0.060 0.000 1.035 82 A CA 0.794 52.785 52.037 -0.077 0.000 0.755 82 A CB -0.091 18.875 19.000 -0.058 0.000 0.954 82 A HN 0.914 nan 8.150 nan 0.000 0.511 83 T N 2.598 117.119 114.554 -0.054 0.000 2.933 83 T HA 0.582 4.931 4.350 -0.000 0.000 0.305 83 T C -2.293 172.400 174.700 -0.012 0.000 1.092 83 T CA -1.401 60.677 62.100 -0.037 0.000 1.008 83 T CB 1.714 70.552 68.868 -0.050 0.000 1.102 83 T HN 0.235 nan 8.240 nan 0.000 0.469 84 P HA -0.146 nan 4.420 nan 0.000 0.218 84 P C 1.553 178.868 177.300 0.026 0.000 1.146 84 P CA 1.506 64.614 63.100 0.014 0.000 0.820 84 P CB 0.047 31.752 31.700 0.009 0.000 0.778 85 S N -1.225 114.485 115.700 0.018 0.000 2.469 85 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 85 S C 1.680 176.319 174.600 0.065 0.000 0.998 85 S CA 0.866 59.085 58.200 0.031 0.000 0.957 85 S CB -0.986 62.225 63.200 0.017 0.000 0.764 85 S HN 0.317 nan 8.310 nan 0.000 0.514 86 Q N 1.527 121.372 119.800 0.075 0.000 2.360 86 Q HA 0.107 4.447 4.340 -0.000 0.000 0.202 86 Q C 0.580 176.716 176.000 0.227 0.000 0.915 86 Q CA 0.429 56.340 55.803 0.180 0.000 0.943 86 Q CB 0.143 28.957 28.738 0.126 0.000 1.064 86 Q HN 0.654 nan 8.270 nan 0.000 0.511 87 T N -0.872 113.761 114.554 0.131 0.000 2.799 87 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 87 T C -0.150 174.608 174.700 0.097 0.000 0.947 87 T CA 0.144 62.321 62.100 0.129 0.000 1.141 87 T CB 1.033 69.946 68.868 0.075 0.000 0.891 87 T HN 0.138 nan 8.240 nan 0.000 0.533 88 S N 2.877 118.640 115.700 0.105 0.000 2.669 88 S HA 0.464 4.934 4.470 -0.000 0.000 0.266 88 S C -1.704 172.867 174.600 -0.049 0.000 1.149 88 S CA -0.721 57.456 58.200 -0.037 0.000 0.842 88 S CB 0.748 63.826 63.200 -0.203 0.000 1.160 88 S HN 0.785 nan 8.310 nan 0.000 0.487 89 V N 2.922 122.754 119.914 -0.136 0.000 2.347 89 V HA 0.494 4.614 4.120 -0.000 0.000 0.280 89 V C -1.308 174.581 176.094 -0.342 0.000 1.021 89 V CA -0.366 61.833 62.300 -0.169 0.000 0.847 89 V CB 0.337 32.069 31.823 -0.151 0.000 0.990 89 V HN 0.715 nan 8.190 nan 0.000 0.444 90 Y N 4.688 124.851 120.300 -0.228 0.000 2.320 90 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 90 Y C -0.175 175.671 175.900 -0.091 0.000 1.055 90 Y CA -0.628 57.464 58.100 -0.014 0.000 1.143 90 Y CB 1.078 39.596 38.460 0.096 0.000 1.193 90 Y HN 0.500 nan 8.280 nan 0.000 0.477 91 F N 2.033 122.336 119.950 0.587 0.000 2.495 91 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 91 F C -0.179 175.783 175.800 0.269 0.000 1.103 91 F CA -0.928 57.334 58.000 0.437 0.000 0.949 91 F CB 1.335 40.583 39.000 0.412 0.000 1.142 91 F HN 0.442 nan 8.300 nan 0.000 0.457 92 c N 3.224 121.848 118.600 0.041 0.000 2.376 92 c HA 0.962 5.532 4.570 -0.000 0.000 0.335 92 c C -0.378 173.581 174.090 -0.217 0.000 1.229 92 c CA -0.141 55.883 56.329 -0.507 0.000 1.867 92 c CB -0.246 41.653 42.510 -1.019 0.000 2.319 92 c HN 0.973 nan 8.230 nan 0.000 0.515 93 A N 3.840 126.510 122.820 -0.250 0.000 2.539 93 A HA 0.921 5.241 4.320 -0.000 0.000 0.296 93 A C -0.459 177.125 177.584 -0.002 0.000 1.073 93 A CA -0.077 51.725 52.037 -0.392 0.000 0.700 93 A CB 1.659 19.915 19.000 -1.239 0.000 1.296 93 A HN 1.725 nan 8.150 nan 0.000 0.405 94 S N -0.250 115.492 115.700 0.070 0.000 2.634 94 S HA 0.959 5.429 4.470 -0.000 0.000 0.296 94 S C -0.248 174.585 174.600 0.389 0.000 1.104 94 S CA -0.216 58.160 58.200 0.294 0.000 0.920 94 S CB 1.873 65.242 63.200 0.280 0.000 1.111 94 S HN 2.370 nan 8.310 nan 0.000 0.493 95 G N -1.019 107.973 108.800 0.319 0.000 2.733 95 G HA2 0.529 4.489 3.960 -0.000 0.000 0.297 95 G HA3 0.529 4.489 3.960 -0.000 0.000 0.297 95 G C -0.162 174.526 174.900 -0.354 0.000 1.452 95 G CA -0.272 44.771 45.100 -0.095 0.000 0.940 95 G HN 1.270 nan 8.290 nan 0.000 0.547 96 G N -0.471 107.929 108.800 -0.666 0.000 3.820 96 G HA2 0.646 4.606 3.960 -0.000 0.000 0.293 96 G HA3 0.646 4.606 3.960 -0.000 0.000 0.293 96 G C 0.778 175.602 174.900 -0.126 0.000 1.152 96 G CA 0.327 45.230 45.100 -0.328 0.000 0.921 96 G HN 2.041 nan 8.290 nan 0.000 0.544 97 G N -1.102 107.647 108.800 -0.085 0.000 3.067 97 G HA2 0.536 4.496 3.960 -0.000 0.000 0.686 97 G HA3 0.536 4.496 3.960 -0.000 0.000 0.686 97 G C 0.430 175.298 174.900 -0.053 0.000 1.119 97 G CA -0.049 45.032 45.100 -0.033 0.000 0.790 97 G HN 2.173 nan 8.290 nan 0.000 0.605 106 L N 2.933 123.844 121.223 -0.521 0.000 2.307 106 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 106 L C -1.307 175.238 176.870 -0.542 0.000 1.023 106 L CA -0.451 54.088 54.840 -0.502 0.000 0.810 106 L CB 0.775 42.536 42.059 -0.497 0.000 1.231 106 L HN 0.640 nan 8.230 nan 0.000 0.423 107 Y N 3.757 123.989 120.300 -0.113 0.000 2.335 107 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 107 Y C -0.384 175.437 175.900 -0.132 0.000 0.977 107 Y CA -0.549 57.552 58.100 0.002 0.000 1.114 107 Y CB 1.003 39.499 38.460 0.061 0.000 1.182 107 Y HN 0.313 nan 8.280 nan 0.000 0.463 108 F N 1.069 121.060 119.950 0.069 0.000 2.399 108 F HA 0.665 5.192 4.527 -0.000 0.000 0.328 108 F C 1.027 176.877 175.800 0.083 0.000 1.084 108 F CA -0.935 57.084 58.000 0.032 0.000 1.053 108 F CB 1.051 39.995 39.000 -0.094 0.000 1.209 108 F HN 0.568 nan 8.300 nan 0.000 0.502 109 G N 0.084 109.059 108.800 0.292 0.000 2.580 109 G HA2 0.436 4.396 3.960 -0.000 0.000 0.278 109 G HA3 0.436 4.396 3.960 -0.000 0.000 0.278 109 G C 0.663 175.760 174.900 0.329 0.000 1.212 109 G CA -0.231 45.009 45.100 0.234 0.000 0.939 109 G HN 0.875 nan 8.290 nan 0.000 0.513 110 A N -1.077 121.890 122.820 0.246 0.000 2.070 110 A HA 0.460 4.780 4.320 -0.000 0.000 0.220 110 A C 1.562 179.356 177.584 0.350 0.000 1.159 110 A CA 1.784 53.973 52.037 0.253 0.000 0.656 110 A CB -0.941 18.153 19.000 0.157 0.000 0.800 110 A HN 2.593 nan 8.150 nan 0.000 0.453 111 G N -3.115 105.863 108.800 0.296 0.000 2.650 111 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 111 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 111 G C -0.519 174.359 174.900 -0.038 0.000 1.205 111 G CA -0.369 44.697 45.100 -0.056 0.000 0.781 111 G HN 0.700 nan 8.290 nan 0.000 0.648 112 T N 1.213 115.714 114.554 -0.088 0.000 2.864 112 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 112 T C 0.412 175.130 174.700 0.031 0.000 1.011 112 T CA -0.602 61.517 62.100 0.032 0.000 0.975 112 T CB 1.228 70.159 68.868 0.106 0.000 0.962 112 T HN 0.725 nan 8.240 nan 0.000 0.448 113 R N 3.557 124.070 120.500 0.023 0.000 2.242 113 R HA 0.480 4.820 4.340 -0.000 0.000 0.334 113 R C -0.959 175.382 176.300 0.069 0.000 1.071 113 R CA -0.571 55.554 56.100 0.043 0.000 0.922 113 R CB 0.108 30.427 30.300 0.031 0.000 1.023 113 R HN 0.418 nan 8.270 nan 0.000 0.458 114 L N 3.632 124.930 121.223 0.126 0.000 2.325 114 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 114 L C -1.247 175.685 176.870 0.103 0.000 1.004 114 L CA 0.098 55.002 54.840 0.106 0.000 0.823 114 L CB 2.122 44.253 42.059 0.119 0.000 1.236 114 L HN 0.555 nan 8.230 nan 0.000 0.415 115 S N 3.433 119.168 115.700 0.058 0.000 2.503 115 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 115 S C -0.854 173.765 174.600 0.032 0.000 1.087 115 S CA -0.636 57.593 58.200 0.048 0.000 1.042 115 S CB 2.010 65.231 63.200 0.035 0.000 1.043 115 S HN 0.392 nan 8.310 nan 0.000 0.489 116 V N 3.439 123.372 119.914 0.031 0.000 2.384 116 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 116 V C -0.554 175.547 176.094 0.010 0.000 1.020 116 V CA -0.748 61.561 62.300 0.016 0.000 0.850 116 V CB 1.231 33.063 31.823 0.016 0.000 0.987 116 V HN 0.729 nan 8.190 nan 0.000 0.436 117 L N 5.978 127.203 121.223 0.004 0.000 2.275 117 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 117 L C 0.664 177.533 176.870 -0.002 0.000 1.046 117 L CA 0.557 55.398 54.840 0.002 0.000 0.805 117 L CB 1.550 43.609 42.059 0.000 0.000 1.193 117 L HN 0.808 nan 8.230 nan 0.000 0.426 118 S N 0.000 115.699 115.700 -0.001 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 118 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517