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 3ohd_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 3.861 124.430 120.570 -0.000 0.000 2.363 4 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 4 I C -0.029 176.087 176.117 -0.001 0.000 1.075 4 I CA -0.105 61.195 61.300 -0.001 0.000 1.333 4 I CB 0.612 38.612 38.000 -0.001 0.000 1.415 4 I HN 0.149 nan 8.210 nan 0.000 0.502 5 R N 7.134 127.633 120.500 -0.001 0.000 2.297 5 R HA 0.569 4.909 4.340 -0.000 0.000 0.308 5 R C -0.878 175.421 176.300 -0.001 0.000 1.029 5 R CA -0.517 55.583 56.100 -0.001 0.000 0.929 5 R CB 0.898 31.198 30.300 -0.001 0.000 1.046 5 R HN 0.620 nan 8.270 nan 0.000 0.461 6 I N 0.744 121.313 120.570 -0.001 0.000 2.466 6 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 6 I C -0.881 175.235 176.117 -0.002 0.000 1.026 6 I CA -0.734 60.565 61.300 -0.002 0.000 1.078 6 I CB 1.954 39.952 38.000 -0.002 0.000 1.249 6 I HN 0.280 nan 8.210 nan 0.000 0.429 7 K N 5.641 126.039 120.400 -0.004 0.000 2.087 7 K HA 0.670 4.990 4.320 -0.000 0.000 0.255 7 K C -1.105 175.491 176.600 -0.006 0.000 0.988 7 K CA -0.623 55.661 56.287 -0.005 0.000 0.915 7 K CB 1.922 34.417 32.500 -0.008 0.000 1.043 7 K HN 0.673 nan 8.250 nan 0.000 0.457 8 L N 3.033 124.253 121.223 -0.004 0.000 2.514 8 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 8 L C 0.198 177.065 176.870 -0.006 0.000 1.101 8 L CA -0.246 54.592 54.840 -0.004 0.000 0.911 8 L CB 1.309 43.371 42.059 0.006 0.000 1.162 8 L HN 0.395 nan 8.230 nan 0.000 0.477 9 R N 0.414 120.896 120.500 -0.030 0.000 2.523 9 R HA 0.915 5.255 4.340 -0.000 0.000 0.229 9 R C 0.566 176.812 176.300 -0.090 0.000 1.265 9 R CA -0.250 55.816 56.100 -0.055 0.000 1.081 9 R CB 0.671 30.923 30.300 -0.081 0.000 1.540 9 R HN 0.571 nan 8.270 nan 0.000 0.560 10 G N -1.040 107.639 108.800 -0.201 0.000 2.250 10 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.196 10 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.196 10 G C -0.540 174.128 174.900 -0.387 0.000 1.308 10 G CA -0.503 44.411 45.100 -0.309 0.000 1.207 10 G HN 0.506 nan 8.290 nan 0.000 0.505 11 F N -0.504 119.506 119.950 0.100 0.000 1.901 11 F HA 0.361 4.888 4.527 -0.000 0.000 0.224 11 F C 0.771 176.716 175.800 0.242 0.000 1.236 11 F CA -0.004 58.084 58.000 0.146 0.000 1.304 11 F CB 0.125 39.180 39.000 0.092 0.000 1.866 11 F HN 0.358 nan 8.300 nan 0.000 0.262 12 D N 0.957 121.572 120.400 0.359 0.000 2.548 12 D HA -0.072 4.568 4.640 -0.000 0.000 0.231 12 D C 0.517 176.872 176.300 0.092 0.000 1.142 12 D CA 0.681 54.782 54.000 0.168 0.000 0.866 12 D CB 0.342 41.179 40.800 0.061 0.000 1.190 12 D HN 0.434 nan 8.370 nan 0.000 0.469 13 H N 1.872 120.878 119.070 -0.106 0.000 2.542 13 H HA 0.219 4.775 4.556 -0.000 0.000 0.283 13 H C 0.813 176.072 175.328 -0.117 0.000 1.059 13 H CA -0.123 55.789 56.048 -0.228 0.000 1.162 13 H CB 0.430 29.834 29.762 -0.597 0.000 1.539 13 H HN 0.319 nan 8.280 nan 0.000 0.543 14 K N 1.317 121.501 120.400 -0.361 0.000 2.370 14 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 14 K C 1.808 178.346 176.600 -0.103 0.000 1.070 14 K CA 0.906 57.046 56.287 -0.246 0.000 0.998 14 K CB 0.639 32.971 32.500 -0.279 0.000 0.911 14 K HN 0.294 nan 8.250 nan 0.000 0.533 15 T N -0.879 113.633 114.554 -0.070 0.000 3.004 15 T HA -0.006 4.344 4.350 -0.000 0.000 0.243 15 T C 1.708 176.406 174.700 -0.003 0.000 1.020 15 T CA -0.051 62.034 62.100 -0.024 0.000 1.145 15 T CB -0.232 68.633 68.868 -0.005 0.000 0.876 15 T HN 0.067 nan 8.240 nan 0.000 0.449 16 L N 1.438 122.669 121.223 0.014 0.000 2.456 16 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 16 L C 1.558 178.444 176.870 0.026 0.000 1.148 16 L CA 1.854 56.713 54.840 0.031 0.000 0.825 16 L CB -0.863 41.238 42.059 0.069 0.000 0.937 16 L HN 0.443 nan 8.230 nan 0.000 0.450 17 D N -0.900 119.509 120.400 0.015 0.000 2.338 17 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 17 D C 1.887 178.191 176.300 0.007 0.000 0.997 17 D CA 0.786 54.797 54.000 0.018 0.000 0.880 17 D CB 0.956 41.774 40.800 0.030 0.000 0.980 17 D HN 0.395 nan 8.370 nan 0.000 0.509 18 A N 0.708 123.527 122.820 -0.003 0.000 1.898 18 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 18 A C 2.112 179.695 177.584 -0.001 0.000 1.183 18 A CA 1.481 53.516 52.037 -0.005 0.000 0.622 18 A CB -0.340 18.654 19.000 -0.012 0.000 0.824 18 A HN 0.264 nan 8.150 nan 0.000 0.444 19 S N -0.991 114.709 115.700 0.001 0.000 2.631 19 S HA 0.487 4.957 4.470 -0.000 0.000 0.217 19 S C 1.200 175.802 174.600 0.003 0.000 0.958 19 S CA 0.566 58.767 58.200 0.001 0.000 0.920 19 S CB 0.250 63.450 63.200 0.000 0.000 0.776 19 S HN 0.748 nan 8.310 nan 0.000 0.517 20 A N 0.689 123.513 122.820 0.006 0.000 2.324 20 A HA 0.352 4.672 4.320 -0.000 0.000 0.220 20 A C 1.857 179.446 177.584 0.007 0.000 1.209 20 A CA -0.001 52.040 52.037 0.008 0.000 0.918 20 A CB -0.071 18.937 19.000 0.014 0.000 0.959 20 A HN 0.479 nan 8.150 nan 0.000 0.507 21 Q N -0.548 119.256 119.800 0.006 0.000 2.356 21 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 21 Q C 1.649 177.651 176.000 0.003 0.000 0.901 21 Q CA 0.204 56.010 55.803 0.005 0.000 0.938 21 Q CB 0.174 28.915 28.738 0.005 0.000 1.081 21 Q HN 0.373 nan 8.270 nan 0.000 0.517 22 K N 1.059 121.461 120.400 0.002 0.000 2.098 22 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 22 K C 1.351 177.952 176.600 0.001 0.000 1.051 22 K CA 0.618 56.906 56.287 0.001 0.000 0.957 22 K CB 0.002 32.502 32.500 -0.000 0.000 0.738 22 K HN 0.285 nan 8.250 nan 0.000 0.447 23 I N 1.464 122.035 120.570 0.001 0.000 3.551 23 I HA -0.089 4.081 4.170 -0.000 0.000 0.307 23 I C 1.271 177.388 176.117 0.002 0.000 1.215 23 I CA 0.035 61.336 61.300 0.001 0.000 1.195 23 I CB 0.059 38.059 38.000 0.001 0.000 0.998 23 I HN -0.166 nan 8.210 nan 0.000 0.510 24 V N 0.080 119.995 119.914 0.002 0.000 3.251 24 V HA 0.019 4.139 4.120 -0.000 0.000 0.239 24 V C 1.889 177.984 176.094 0.002 0.000 1.332 24 V CA 0.635 62.936 62.300 0.002 0.000 1.224 24 V CB 0.502 32.327 31.823 0.003 0.000 1.004 24 V HN 0.348 nan 8.190 nan 0.000 0.464 25 E N 0.882 121.082 120.200 0.001 0.000 2.400 25 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 25 E C 1.667 178.268 176.600 0.001 0.000 1.012 25 E CA 0.854 57.255 56.400 0.001 0.000 0.875 25 E CB 0.177 29.877 29.700 0.001 0.000 0.859 25 E HN 0.499 nan 8.360 nan 0.000 0.498 26 A N 0.618 123.438 122.820 0.000 0.000 2.348 26 A HA 0.464 4.784 4.320 -0.000 0.000 0.224 26 A C 1.779 179.363 177.584 0.000 0.000 1.227 26 A CA 0.445 52.482 52.037 0.000 0.000 0.885 26 A CB 0.257 19.256 19.000 -0.000 0.000 0.933 26 A HN 0.197 nan 8.150 nan 0.000 0.506 27 A N -0.448 122.372 122.820 0.000 0.000 2.229 27 A HA 0.217 4.537 4.320 -0.000 0.000 0.211 27 A C 1.902 179.486 177.584 0.000 0.000 1.193 27 A CA 0.089 52.126 52.037 0.000 0.000 0.879 27 A CB -0.048 18.953 19.000 0.000 0.000 0.911 27 A HN 0.372 nan 8.150 nan 0.000 0.492 28 R N -0.266 120.235 120.500 0.001 0.000 2.200 28 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 28 R C 2.092 178.392 176.300 0.000 0.000 1.033 28 R CA 0.935 57.035 56.100 0.001 0.000 1.000 28 R CB -0.062 30.238 30.300 0.001 0.000 0.906 28 R HN 0.465 nan 8.270 nan 0.000 0.462 29 R N 1.160 121.660 120.500 0.000 0.000 2.276 29 R HA 0.008 4.348 4.340 -0.000 0.000 0.196 29 R C 1.129 177.429 176.300 0.000 0.000 0.961 29 R CA 1.130 57.230 56.100 0.000 0.000 1.024 29 R CB 0.293 30.593 30.300 0.000 0.000 0.940 29 R HN 0.119 nan 8.270 nan 0.000 0.480 30 S N -1.741 113.959 115.700 -0.000 0.000 2.540 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.218 30 S C 0.789 175.389 174.600 -0.000 0.000 0.977 30 S CA 0.037 58.237 58.200 -0.000 0.000 0.918 30 S CB 1.101 64.301 63.200 -0.000 0.000 0.806 30 S HN 0.521 nan 8.310 nan 0.000 0.496 31 G N 1.280 110.080 108.800 0.000 0.000 2.350 31 G HA2 0.382 4.342 3.960 -0.000 0.000 0.085 31 G HA3 0.382 4.342 3.960 -0.000 0.000 0.085 31 G C -0.139 174.761 174.900 0.000 0.000 1.159 31 G CA -0.277 44.823 45.100 0.000 0.000 1.146 31 G HN 0.918 nan 8.290 nan 0.000 0.449 32 A N 0.018 122.839 122.820 0.000 0.000 2.482 32 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 32 A C 0.741 178.325 177.584 0.000 0.000 1.114 32 A CA 0.959 52.996 52.037 0.000 0.000 0.797 32 A CB -0.277 18.724 19.000 0.000 0.000 1.067 32 A HN 0.723 nan 8.150 nan 0.000 0.514 33 Q N -1.293 118.507 119.800 0.001 0.000 2.417 33 Q HA 0.456 4.796 4.340 -0.000 0.000 0.241 33 Q C -1.112 174.889 176.000 0.001 0.000 1.008 33 Q CA -0.029 55.774 55.803 0.001 0.000 0.901 33 Q CB 1.051 29.790 28.738 0.001 0.000 1.259 33 Q HN 0.456 nan 8.270 nan 0.000 0.489 34 V N 1.874 121.789 119.914 0.001 0.000 2.524 34 V HA 0.118 4.238 4.120 -0.000 0.000 0.297 34 V C -0.402 175.694 176.094 0.002 0.000 1.035 34 V CA -0.873 61.428 62.300 0.001 0.000 0.867 34 V CB 1.652 33.476 31.823 0.001 0.000 1.004 34 V HN 0.898 nan 8.190 nan 0.000 0.426 35 S N 3.627 119.328 115.700 0.002 0.000 2.555 35 S HA 0.304 4.774 4.470 -0.000 0.000 0.293 35 S C 0.923 175.525 174.600 0.003 0.000 1.248 35 S CA 0.102 58.303 58.200 0.003 0.000 1.096 35 S CB 0.593 63.794 63.200 0.002 0.000 0.881 35 S HN 1.255 nan 8.310 nan 0.000 0.498 36 G N 3.437 112.239 108.800 0.003 0.000 2.785 36 G HA2 0.280 4.240 3.960 -0.000 0.000 0.256 36 G HA3 0.280 4.240 3.960 -0.000 0.000 0.256 36 G C -2.637 172.266 174.900 0.006 0.000 1.248 36 G CA -1.324 43.779 45.100 0.004 0.000 0.914 36 G HN 0.617 nan 8.290 nan 0.000 0.580 37 P HA 0.131 nan 4.420 nan 0.000 0.263 37 P C 0.038 177.344 177.300 0.010 0.000 1.247 37 P CA 0.298 63.403 63.100 0.009 0.000 0.876 37 P CB -0.100 31.606 31.700 0.010 0.000 0.928 38 I N 2.520 123.096 120.570 0.010 0.000 2.315 38 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 38 I C -2.493 173.633 176.117 0.015 0.000 1.006 38 I CA -3.082 58.224 61.300 0.011 0.000 1.265 38 I CB 1.978 39.983 38.000 0.008 0.000 1.387 38 I HN 0.077 nan 8.210 nan 0.000 0.475 39 P HA 0.298 nan 4.420 nan 0.000 0.284 39 P C -0.453 176.860 177.300 0.022 0.000 1.432 39 P CA -0.380 62.734 63.100 0.024 0.000 0.929 39 P CB 1.028 32.740 31.700 0.020 0.000 1.158 40 L N 3.429 124.666 121.223 0.023 0.000 2.454 40 L HA 0.719 5.059 4.340 -0.000 0.000 0.256 40 L C -2.054 174.829 176.870 0.021 0.000 1.136 40 L CA -2.511 52.339 54.840 0.018 0.000 0.804 40 L CB -0.711 41.355 42.059 0.013 0.000 1.181 40 L HN 0.109 nan 8.230 nan 0.000 0.469 41 P HA 0.008 nan 4.420 nan 0.000 0.262 41 P C -0.547 176.755 177.300 0.003 0.000 1.182 41 P CA 0.095 63.199 63.100 0.007 0.000 0.761 41 P CB 0.268 31.968 31.700 -0.001 0.000 0.795 42 T N 5.281 119.834 114.554 -0.001 0.000 2.752 42 T HA 0.131 4.481 4.350 -0.000 0.000 0.295 42 T C 0.694 175.356 174.700 -0.064 0.000 0.923 42 T CA -0.342 61.733 62.100 -0.040 0.000 1.112 42 T CB -0.052 68.779 68.868 -0.062 0.000 0.884 42 T HN 0.156 nan 8.240 nan 0.000 0.525 43 R N 3.476 123.942 120.500 -0.056 0.000 2.242 43 R HA 0.291 4.631 4.340 -0.000 0.000 0.334 43 R C -0.314 175.955 176.300 -0.051 0.000 1.071 43 R CA -0.209 55.868 56.100 -0.039 0.000 0.922 43 R CB 0.312 30.604 30.300 -0.014 0.000 1.023 43 R HN 0.381 nan 8.270 nan 0.000 0.458 44 V N 4.103 123.980 119.914 -0.061 0.000 2.743 44 V HA 0.423 4.543 4.120 -0.000 0.000 0.301 44 V C 0.803 176.853 176.094 -0.074 0.000 1.057 44 V CA -0.684 61.566 62.300 -0.085 0.000 1.006 44 V CB 1.680 33.439 31.823 -0.105 0.000 1.024 44 V HN 0.511 nan 8.190 nan 0.000 0.473 45 R N 2.883 123.314 120.500 -0.115 0.000 2.680 45 R HA 0.388 4.728 4.340 -0.000 0.000 0.278 45 R C -0.910 175.153 176.300 -0.395 0.000 1.582 45 R CA -0.405 55.622 56.100 -0.121 0.000 1.177 45 R CB 1.338 31.655 30.300 0.028 0.000 1.232 45 R HN 0.678 nan 8.270 nan 0.000 0.528 46 R N 2.951 123.223 120.500 -0.380 0.000 2.295 46 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 46 R C -0.611 175.437 176.300 -0.419 0.000 0.968 46 R CA -0.468 55.286 56.100 -0.577 0.000 0.837 46 R CB 0.882 30.918 30.300 -0.439 0.000 1.133 46 R HN 0.170 nan 8.270 nan 0.000 0.450 47 F N -0.821 119.116 119.950 -0.023 0.000 2.520 47 F HA 0.560 5.087 4.527 -0.000 0.000 0.322 47 F C -0.107 175.713 175.800 0.033 0.000 1.103 47 F CA -1.211 56.798 58.000 0.015 0.000 0.926 47 F CB 1.448 40.475 39.000 0.044 0.000 1.154 47 F HN 0.111 nan 8.300 nan 0.000 0.453 48 T N 2.537 117.237 114.554 0.244 0.000 2.823 48 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 48 T C -0.848 173.916 174.700 0.108 0.000 0.998 48 T CA -0.629 61.576 62.100 0.176 0.000 0.994 48 T CB 1.867 70.836 68.868 0.168 0.000 0.960 48 T HN 0.551 nan 8.240 nan 0.000 0.448 49 V N 4.398 124.334 119.914 0.038 0.000 2.588 49 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 49 V C -0.273 175.813 176.094 -0.012 0.000 1.042 49 V CA -1.095 61.222 62.300 0.029 0.000 0.877 49 V CB 1.841 33.703 31.823 0.064 0.000 0.996 49 V HN 0.762 nan 8.190 nan 0.000 0.425 50 I N 4.953 125.527 120.570 0.006 0.000 2.574 50 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 50 I C 1.811 177.936 176.117 0.014 0.000 1.131 50 I CA 0.494 61.797 61.300 0.005 0.000 1.352 50 I CB -0.872 37.141 38.000 0.022 0.000 1.431 50 I HN 0.724 nan 8.210 nan 0.000 0.543 51 R N 4.042 124.535 120.500 -0.012 0.000 2.178 51 R HA -0.173 4.167 4.340 -0.000 0.000 0.257 51 R C 1.215 177.517 176.300 0.003 0.000 1.163 51 R CA 1.456 57.550 56.100 -0.010 0.000 0.981 51 R CB -0.237 30.041 30.300 -0.036 0.000 0.878 51 R HN 0.793 nan 8.270 nan 0.000 0.454 52 G N 1.029 109.835 108.800 0.011 0.000 2.403 52 G HA2 0.169 4.129 3.960 -0.000 0.000 0.259 52 G HA3 0.169 4.129 3.960 -0.000 0.000 0.259 52 G C -1.672 173.297 174.900 0.114 0.000 1.244 52 G CA -1.096 44.023 45.100 0.031 0.000 0.849 52 G HN 0.080 nan 8.290 nan 0.000 0.532 53 P HA -0.001 nan 4.420 nan 0.000 0.237 53 P C 0.295 177.752 177.300 0.261 0.000 1.178 53 P CA 0.477 63.664 63.100 0.147 0.000 0.766 53 P CB 0.314 32.078 31.700 0.106 0.000 0.876 54 F N 1.042 121.054 119.950 0.104 0.000 2.126 54 F HA 0.439 4.966 4.527 -0.000 0.000 0.203 54 F C -0.099 175.765 175.800 0.105 0.000 1.230 54 F CA -0.394 57.672 58.000 0.110 0.000 1.271 54 F CB 0.263 39.346 39.000 0.139 0.000 1.758 54 F HN -0.458 nan 8.300 nan 0.000 0.304 55 K N 1.189 121.511 120.400 -0.130 0.000 2.687 55 K HA 0.290 4.610 4.320 -0.000 0.000 0.197 55 K C -1.670 174.718 176.600 -0.353 0.000 1.049 55 K CA -0.181 55.873 56.287 -0.388 0.000 1.030 55 K CB 0.524 32.565 32.500 -0.765 0.000 1.261 55 K HN 0.411 nan 8.250 nan 0.000 0.565 56 H N 2.021 121.060 119.070 -0.051 0.000 2.596 56 H HA 0.101 4.657 4.556 0.000 0.000 0.240 56 H C 0.208 175.518 175.328 -0.030 0.000 1.406 56 H CA -0.533 55.504 56.048 -0.019 0.000 1.504 56 H CB 0.951 30.722 29.762 0.016 0.000 1.688 56 H HN 0.193 nan 8.280 nan 0.000 0.546 57 K N 0.577 120.987 120.400 0.016 0.000 2.442 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.199 57 K C 0.181 176.785 176.600 0.006 0.000 1.044 57 K CA 0.922 57.208 56.287 -0.002 0.000 0.941 57 K CB 0.272 32.755 32.500 -0.028 0.000 0.759 57 K HN 0.576 nan 8.250 nan 0.000 0.472 58 D N -0.476 119.940 120.400 0.026 0.000 2.539 58 D HA -0.009 4.631 4.640 -0.000 0.000 0.280 58 D C -0.067 176.231 176.300 -0.002 0.000 1.208 58 D CA -0.060 53.945 54.000 0.008 0.000 1.088 58 D CB 0.139 40.948 40.800 0.014 0.000 1.149 58 D HN -0.015 nan 8.370 nan 0.000 0.596 59 S N -0.142 115.545 115.700 -0.022 0.000 3.399 59 S HA -0.283 4.187 4.470 -0.000 0.000 0.175 59 S C 0.365 174.926 174.600 -0.064 0.000 0.443 59 S CA 0.511 58.682 58.200 -0.047 0.000 1.391 59 S CB -1.400 61.779 63.200 -0.034 0.000 0.864 59 S HN 0.487 nan 8.310 nan 0.000 0.289 60 R N 0.266 120.711 120.500 -0.093 0.000 2.549 60 R HA 0.664 5.004 4.340 -0.000 0.000 0.259 60 R C -0.106 176.078 176.300 -0.193 0.000 1.095 60 R CA -1.037 54.997 56.100 -0.110 0.000 1.148 60 R CB 0.752 30.995 30.300 -0.094 0.000 1.181 60 R HN 0.570 nan 8.270 nan 0.000 0.571 61 E N 0.594 120.668 120.200 -0.210 0.000 2.222 61 E HA 0.226 4.576 4.350 -0.000 0.000 0.267 61 E C -1.398 174.935 176.600 -0.445 0.000 0.884 61 E CA -0.812 55.388 56.400 -0.333 0.000 0.764 61 E CB 1.378 30.918 29.700 -0.267 0.000 1.169 61 E HN 0.834 nan 8.360 nan 0.000 0.413 62 H N 1.767 120.516 119.070 -0.536 0.000 2.768 62 H HA 0.548 5.104 4.556 -0.000 0.000 0.371 62 H C -1.292 173.637 175.328 -0.665 0.000 1.151 62 H CA -1.022 54.687 56.048 -0.566 0.000 1.165 62 H CB 1.055 30.674 29.762 -0.238 0.000 1.722 62 H HN 0.182 nan 8.280 nan 0.000 0.543 63 F N 0.246 120.251 119.950 0.092 0.000 2.575 63 F HA 0.309 4.836 4.527 -0.000 0.000 0.330 63 F C 0.243 175.817 175.800 -0.377 0.000 1.056 63 F CA -1.078 56.885 58.000 -0.062 0.000 0.964 63 F CB 1.851 40.882 39.000 0.052 0.000 1.258 63 F HN 0.721 nan 8.300 nan 0.000 0.484 64 E N 0.426 120.559 120.200 -0.111 0.000 2.249 64 E HA 0.693 5.043 4.350 -0.000 0.000 0.263 64 E C -1.832 174.630 176.600 -0.230 0.000 0.950 64 E CA -1.048 55.181 56.400 -0.284 0.000 0.827 64 E CB 2.503 32.090 29.700 -0.189 0.000 1.220 64 E HN 0.486 nan 8.360 nan 0.000 0.411 65 L N 1.779 122.852 121.223 -0.249 0.000 2.442 65 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 65 L C -0.990 175.812 176.870 -0.114 0.000 1.000 65 L CA -0.385 54.349 54.840 -0.176 0.000 0.882 65 L CB 1.045 43.063 42.059 -0.069 0.000 1.207 65 L HN 0.536 nan 8.230 nan 0.000 0.443 66 R N 2.917 123.343 120.500 -0.123 0.000 2.220 66 R HA 0.360 4.700 4.340 -0.000 0.000 0.340 66 R C -0.443 175.799 176.300 -0.097 0.000 1.076 66 R CA -0.237 55.749 56.100 -0.191 0.000 0.920 66 R CB 0.450 30.584 30.300 -0.276 0.000 1.062 66 R HN 0.507 nan 8.270 nan 0.000 0.469 67 T N 3.845 118.380 114.554 -0.032 0.000 2.997 67 T HA 0.114 4.464 4.350 -0.000 0.000 0.311 67 T C -0.354 174.300 174.700 -0.077 0.000 1.079 67 T CA -0.514 61.633 62.100 0.078 0.000 0.982 67 T CB -0.182 68.737 68.868 0.084 0.000 1.032 67 T HN 0.429 nan 8.240 nan 0.000 0.581 68 H N 2.834 121.978 119.070 0.123 0.000 3.109 68 H HA 0.193 4.749 4.556 0.000 0.000 0.266 68 H C 0.833 176.186 175.328 0.042 0.000 1.334 68 H CA -0.429 55.664 56.048 0.074 0.000 1.456 68 H CB -0.069 29.753 29.762 0.099 0.000 1.587 68 H HN 0.351 nan 8.280 nan 0.000 0.500 69 N N 2.930 121.688 118.700 0.096 0.000 2.453 69 N HA 0.183 4.923 4.740 -0.000 0.000 0.253 69 N C 0.045 175.592 175.510 0.062 0.000 1.252 69 N CA 0.235 53.318 53.050 0.056 0.000 0.917 69 N CB 1.053 39.555 38.487 0.025 0.000 1.117 69 N HN 0.579 nan 8.380 nan 0.000 0.442 70 R N 1.016 121.540 120.500 0.041 0.000 2.566 70 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 70 R C -1.744 174.567 176.300 0.019 0.000 1.071 70 R CA -0.652 55.468 56.100 0.033 0.000 0.915 70 R CB 1.029 31.352 30.300 0.039 0.000 1.228 70 R HN 0.316 nan 8.270 nan 0.000 0.449 71 L N 3.733 124.965 121.223 0.015 0.000 2.346 71 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 71 L C -1.278 175.597 176.870 0.008 0.000 1.006 71 L CA -0.609 54.237 54.840 0.009 0.000 0.817 71 L CB 2.311 44.375 42.059 0.008 0.000 1.272 71 L HN 0.386 nan 8.230 nan 0.000 0.421 72 V N 2.415 122.333 119.914 0.005 0.000 2.623 72 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 72 V C -1.322 174.773 176.094 0.003 0.000 1.054 72 V CA -0.786 61.517 62.300 0.004 0.000 0.882 72 V CB 2.013 33.838 31.823 0.004 0.000 1.002 72 V HN 0.570 nan 8.190 nan 0.000 0.424 73 D N 4.039 124.441 120.400 0.003 0.000 2.505 73 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 73 D C -0.469 175.832 176.300 0.001 0.000 1.082 73 D CA -0.250 53.751 54.000 0.002 0.000 0.839 73 D CB 2.099 42.900 40.800 0.002 0.000 1.317 73 D HN 0.553 nan 8.370 nan 0.000 0.497 74 I N 1.645 122.216 120.570 0.001 0.000 2.354 74 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 74 I C 1.481 177.599 176.117 0.001 0.000 0.989 74 I CA -0.711 60.589 61.300 0.001 0.000 1.188 74 I CB 1.300 39.301 38.000 0.000 0.000 1.342 74 I HN 0.467 nan 8.210 nan 0.000 0.457 75 I N 3.061 123.632 120.570 0.001 0.000 2.252 75 I HA -0.009 4.161 4.170 -0.000 0.000 0.245 75 I C 0.375 176.492 176.117 0.000 0.000 1.102 75 I CA 1.229 62.529 61.300 0.000 0.000 1.385 75 I CB -0.160 37.840 38.000 0.001 0.000 1.064 75 I HN 0.724 nan 8.210 nan 0.000 0.414 76 N N 1.385 120.085 118.700 0.000 0.000 2.296 76 N HA 0.426 5.166 4.740 -0.000 0.000 0.294 76 N C -2.761 172.749 175.510 -0.000 0.000 1.033 76 N CA -2.246 50.804 53.050 0.000 0.000 0.839 76 N CB 2.016 40.503 38.487 0.000 0.000 1.395 76 N HN -0.043 nan 8.380 nan 0.000 0.479 77 P HA 0.146 nan 4.420 nan 0.000 0.247 77 P C -0.938 176.361 177.300 -0.000 0.000 1.756 77 P CA -0.196 62.904 63.100 -0.000 0.000 1.117 77 P CB -0.205 31.495 31.700 -0.000 0.000 1.869 78 N N 2.452 121.152 118.700 -0.000 0.000 2.371 78 N HA 0.063 4.803 4.740 -0.000 0.000 0.243 78 N C 1.243 176.752 175.510 -0.000 0.000 1.287 78 N CA -0.316 52.734 53.050 -0.000 0.000 0.911 78 N CB 0.991 39.478 38.487 -0.000 0.000 1.142 78 N HN 0.172 nan 8.380 nan 0.000 0.451 79 R N 1.173 121.673 120.500 -0.000 0.000 2.299 79 R HA -0.006 4.334 4.340 -0.000 0.000 0.197 79 R C 1.469 177.769 176.300 -0.001 0.000 0.971 79 R CA 0.429 56.528 56.100 -0.001 0.000 1.030 79 R CB -0.149 30.151 30.300 -0.001 0.000 0.932 79 R HN 0.517 nan 8.270 nan 0.000 0.477 80 K N 0.750 121.150 120.400 -0.000 0.000 2.021 80 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 80 K C 1.880 178.479 176.600 -0.001 0.000 1.047 80 K CA 2.048 58.335 56.287 -0.000 0.000 0.943 80 K CB -0.577 31.922 32.500 -0.000 0.000 0.725 80 K HN 0.130 nan 8.250 nan 0.000 0.439 81 T N -0.184 114.369 114.554 -0.001 0.000 2.788 81 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 81 T C 1.660 176.360 174.700 -0.001 0.000 1.044 81 T CA 1.239 63.338 62.100 -0.001 0.000 1.139 81 T CB -0.395 68.472 68.868 -0.001 0.000 0.867 81 T HN 0.105 nan 8.240 nan 0.000 0.454 82 I N 1.613 122.182 120.570 -0.001 0.000 3.083 82 I HA 0.082 4.252 4.170 -0.000 0.000 0.273 82 I C 2.148 178.264 176.117 -0.001 0.000 1.297 82 I CA 0.934 62.233 61.300 -0.001 0.000 1.452 82 I CB -1.327 36.672 38.000 -0.001 0.000 1.078 82 I HN 0.543 nan 8.210 nan 0.000 0.484 83 E N 0.009 120.209 120.200 -0.001 0.000 2.447 83 E HA -0.064 4.286 4.350 -0.000 0.000 0.204 83 E C 1.809 178.408 176.600 -0.001 0.000 0.977 83 E CA 0.099 56.498 56.400 -0.001 0.000 0.950 83 E CB 0.486 30.186 29.700 -0.001 0.000 0.975 83 E HN 0.312 nan 8.360 nan 0.000 0.496 84 Q N 0.048 119.848 119.800 -0.001 0.000 2.107 84 Q HA 0.099 4.439 4.340 -0.000 0.000 0.195 84 Q C 2.062 178.062 176.000 -0.001 0.000 0.964 84 Q CA 0.995 56.797 55.803 -0.001 0.000 0.833 84 Q CB 0.162 28.900 28.738 -0.001 0.000 0.910 84 Q HN 0.236 nan 8.270 nan 0.000 0.465 85 L N -0.617 120.606 121.223 -0.001 0.000 2.068 85 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 85 L C 2.230 179.099 176.870 -0.002 0.000 1.076 85 L CA 0.817 55.656 54.840 -0.002 0.000 0.753 85 L CB -0.367 41.691 42.059 -0.001 0.000 0.910 85 L HN 0.312 nan 8.230 nan 0.000 0.439 86 M N 0.326 119.925 119.600 -0.002 0.000 2.446 86 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 86 M C 1.829 178.127 176.300 -0.002 0.000 1.066 86 M CA 1.922 57.221 55.300 -0.002 0.000 1.087 86 M CB -0.347 32.252 32.600 -0.002 0.000 1.406 86 M HN 0.374 nan 8.290 nan 0.000 0.459 87 T N -3.764 110.789 114.554 -0.002 0.000 2.958 87 T HA 0.214 4.564 4.350 -0.000 0.000 0.256 87 T C 0.309 175.008 174.700 -0.002 0.000 0.983 87 T CA -0.350 61.749 62.100 -0.002 0.000 0.924 87 T CB -0.074 68.793 68.868 -0.001 0.000 1.136 87 T HN 0.178 nan 8.240 nan 0.000 0.506 88 L N 3.616 124.838 121.223 -0.002 0.000 2.449 88 L HA 0.444 4.784 4.340 -0.000 0.000 0.255 88 L C -1.279 175.590 176.870 -0.002 0.000 1.167 88 L CA -0.393 54.446 54.840 -0.002 0.000 1.090 88 L CB -0.205 41.853 42.059 -0.002 0.000 1.385 88 L HN 0.129 nan 8.230 nan 0.000 0.411 89 D N 4.601 124.999 120.400 -0.002 0.000 2.427 89 D HA 0.263 4.903 4.640 -0.000 0.000 0.226 89 D C -0.393 175.905 176.300 -0.003 0.000 1.076 89 D CA -0.124 53.874 54.000 -0.003 0.000 0.849 89 D CB 2.248 43.046 40.800 -0.003 0.000 1.052 89 D HN 0.198 nan 8.370 nan 0.000 0.515 90 L N 4.916 126.137 121.223 -0.003 0.000 2.625 90 L HA 0.270 4.610 4.340 -0.000 0.000 0.255 90 L C -2.452 174.417 176.870 -0.002 0.000 1.493 90 L CA -1.281 53.558 54.840 -0.002 0.000 0.796 90 L CB 0.962 43.020 42.059 -0.002 0.000 1.064 90 L HN 0.090 nan 8.230 nan 0.000 0.516 91 P HA 0.259 nan 4.420 nan 0.000 0.285 91 P C 0.626 177.925 177.300 -0.001 0.000 1.448 91 P CA -0.262 62.836 63.100 -0.003 0.000 0.953 91 P CB 1.362 33.058 31.700 -0.007 0.000 1.175 92 T N 1.357 115.913 114.554 0.002 0.000 2.915 92 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 92 T C 1.127 175.834 174.700 0.013 0.000 1.071 92 T CA 1.780 63.884 62.100 0.006 0.000 1.132 92 T CB -0.353 68.519 68.868 0.006 0.000 0.878 92 T HN 0.516 nan 8.240 nan 0.000 0.479 93 G N 0.421 109.229 108.800 0.014 0.000 5.542 93 G HA2 0.465 4.425 3.960 -0.000 0.000 0.207 93 G HA3 0.465 4.425 3.960 -0.000 0.000 0.207 93 G C -0.632 174.268 174.900 -0.000 0.000 0.764 93 G CA -0.263 44.850 45.100 0.021 0.000 0.692 93 G HN 0.400 nan 8.290 nan 0.000 0.330 94 V N -0.077 119.830 119.914 -0.012 0.000 2.919 94 V HA 0.781 4.901 4.120 -0.000 0.000 0.316 94 V C -0.482 175.589 176.094 -0.038 0.000 1.077 94 V CA -0.839 61.445 62.300 -0.026 0.000 0.977 94 V CB 2.195 34.013 31.823 -0.009 0.000 1.039 94 V HN 0.253 nan 8.190 nan 0.000 0.441 95 E N 2.279 122.450 120.200 -0.048 0.000 2.277 95 E HA 0.730 5.080 4.350 -0.000 0.000 0.266 95 E C -1.409 175.173 176.600 -0.031 0.000 0.901 95 E CA -0.562 55.810 56.400 -0.046 0.000 0.782 95 E CB 1.777 31.436 29.700 -0.069 0.000 1.228 95 E HN 0.593 nan 8.360 nan 0.000 0.424 96 I N 0.737 121.293 120.570 -0.024 0.000 2.590 96 I HA 0.487 4.657 4.170 -0.000 0.000 0.283 96 I C -0.751 175.357 176.117 -0.014 0.000 1.154 96 I CA -0.795 60.495 61.300 -0.016 0.000 1.067 96 I CB 1.090 39.084 38.000 -0.011 0.000 1.243 96 I HN 0.352 nan 8.210 nan 0.000 0.451 97 E N 5.085 125.277 120.200 -0.014 0.000 2.314 97 E HA 0.710 5.060 4.350 -0.000 0.000 0.262 97 E C -0.769 175.826 176.600 -0.008 0.000 1.093 97 E CA -0.681 55.712 56.400 -0.011 0.000 0.908 97 E CB 2.540 32.233 29.700 -0.012 0.000 1.091 97 E HN 0.616 nan 8.360 nan 0.000 0.425 98 I N 1.273 121.840 120.570 -0.006 0.000 2.534 98 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 98 I C -0.114 176.001 176.117 -0.004 0.000 1.094 98 I CA -0.514 60.783 61.300 -0.005 0.000 1.055 98 I CB 1.341 39.338 38.000 -0.004 0.000 1.225 98 I HN 0.039 nan 8.210 nan 0.000 0.435 99 K N 2.562 122.960 120.400 -0.003 0.000 2.261 99 K HA 0.859 5.179 4.320 -0.000 0.000 0.242 99 K C -0.698 175.901 176.600 -0.002 0.000 1.083 99 K CA -0.769 55.516 56.287 -0.003 0.000 0.880 99 K CB 2.255 34.753 32.500 -0.003 0.000 1.353 99 K HN 0.599 nan 8.250 nan 0.000 0.486 100 T N -1.935 112.618 114.554 -0.001 0.000 2.930 100 T HA 0.771 5.121 4.350 -0.000 0.000 0.313 100 T C -0.086 174.614 174.700 -0.001 0.000 1.019 100 T CA -0.700 61.399 62.100 -0.001 0.000 1.004 100 T CB 0.311 69.179 68.868 -0.001 0.000 0.987 100 T HN 0.596 nan 8.240 nan 0.000 0.456 101 V N 0.000 119.914 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556