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 3fjs_1_D DATA FIRST_RESID 7 DATA SEQUENCE SSGEVASVLP LGKQLTQTPS AALFKEHRLE VXRXVLPAGK QVGSHSVAGP DATA SEQUENCE STIQCLEGEV EIGVDGAQRR LHQGDLLYLG AGAAHDVNAI TNTSLLVTVV DATA SEQUENCE LV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.579 174.600 -0.035 0.000 1.055 7 S CA 0.000 58.215 58.200 0.026 0.000 1.107 7 S CB 0.000 63.221 63.200 0.036 0.000 0.593 8 S N 0.832 116.499 115.700 -0.055 0.000 2.546 8 S HA 0.420 4.891 4.470 0.000 0.000 0.290 8 S C 1.505 176.067 174.600 -0.063 0.000 1.290 8 S CA 1.600 59.749 58.200 -0.085 0.000 1.069 8 S CB -0.357 62.806 63.200 -0.062 0.000 0.846 8 S HN 2.155 nan 8.310 nan 0.000 0.495 9 G N 3.681 112.431 108.800 -0.085 0.000 2.217 9 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 9 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 9 G C -0.036 174.855 174.900 -0.016 0.000 0.990 9 G CA 0.095 45.168 45.100 -0.046 0.000 0.627 9 G HN 0.681 nan 8.290 nan 0.000 0.522 10 E N 0.246 120.444 120.200 -0.003 0.000 2.398 10 E HA 0.445 4.795 4.350 0.000 0.000 0.263 10 E C -0.009 176.700 176.600 0.181 0.000 1.046 10 E CA 0.096 56.562 56.400 0.109 0.000 0.908 10 E CB 1.895 31.732 29.700 0.227 0.000 0.963 10 E HN 0.246 nan 8.360 nan 0.000 0.431 11 V N 1.510 121.550 119.914 0.209 0.000 2.588 11 V HA 0.590 4.710 4.120 0.000 0.000 0.304 11 V C -0.188 176.019 176.094 0.188 0.000 1.042 11 V CA -0.746 61.687 62.300 0.220 0.000 0.877 11 V CB 1.775 33.665 31.823 0.111 0.000 0.996 11 V HN 0.757 nan 8.190 nan 0.000 0.425 12 A N 2.801 125.730 122.820 0.181 0.000 2.374 12 A HA 0.846 5.166 4.320 0.000 0.000 0.317 12 A C -0.276 177.323 177.584 0.026 0.000 1.094 12 A CA -0.561 51.483 52.037 0.012 0.000 0.765 12 A CB 1.904 20.782 19.000 -0.204 0.000 1.268 12 A HN 0.770 nan 8.150 nan 0.000 0.438 13 S N 0.453 116.151 115.700 -0.003 0.000 2.442 13 S HA 0.423 4.893 4.470 0.000 0.000 0.297 13 S C 0.244 174.840 174.600 -0.007 0.000 1.131 13 S CA 0.007 58.210 58.200 0.006 0.000 1.092 13 S CB 0.681 63.884 63.200 0.005 0.000 0.998 13 S HN 1.745 nan 8.310 nan 0.000 0.478 14 V N 4.542 124.459 119.914 0.005 0.000 3.043 14 V HA 0.500 4.620 4.120 0.000 0.000 0.357 14 V C 0.157 176.256 176.094 0.008 0.000 1.372 14 V CA -0.420 61.882 62.300 0.002 0.000 1.214 14 V CB -0.813 31.016 31.823 0.011 0.000 1.224 14 V HN 0.719 nan 8.190 nan 0.000 0.507 15 L N 1.661 122.889 121.223 0.007 0.000 2.483 15 L HA 0.326 4.666 4.340 0.000 0.000 0.275 15 L C -1.693 175.180 176.870 0.006 0.000 1.220 15 L CA -1.301 53.545 54.840 0.009 0.000 0.833 15 L CB 0.288 42.352 42.059 0.008 0.000 1.102 15 L HN 0.197 nan 8.230 nan 0.000 0.490 16 P HA -0.044 nan 4.420 nan 0.000 0.264 16 P C 0.477 177.779 177.300 0.004 0.000 1.183 16 P CA 0.250 63.354 63.100 0.007 0.000 0.763 16 P CB 0.472 32.178 31.700 0.010 0.000 0.807 17 L N 2.009 123.233 121.223 0.001 0.000 2.240 17 L HA 0.010 4.350 4.340 0.000 0.000 0.211 17 L C 1.949 178.820 176.870 0.001 0.000 1.106 17 L CA 1.238 56.077 54.840 -0.001 0.000 0.793 17 L CB -1.053 41.004 42.059 -0.004 0.000 0.927 17 L HN 0.748 nan 8.230 nan 0.000 0.446 18 G N 0.729 109.530 108.800 0.003 0.000 2.629 18 G HA2 -0.448 3.512 3.960 0.000 0.000 0.313 18 G HA3 -0.448 3.512 3.960 0.000 0.000 0.313 18 G C 0.962 175.864 174.900 0.002 0.000 1.217 18 G CA 0.763 45.866 45.100 0.004 0.000 0.994 18 G HN 0.254 nan 8.290 nan 0.000 0.549 19 K N 0.205 120.606 120.400 0.002 0.000 2.074 19 K HA -0.136 4.184 4.320 0.000 0.000 0.209 19 K C 2.505 179.105 176.600 -0.001 0.000 1.048 19 K CA 1.874 58.161 56.287 0.001 0.000 0.926 19 K CB -0.203 32.298 32.500 0.001 0.000 0.713 19 K HN 0.457 nan 8.250 nan 0.000 0.444 20 Q N 0.728 120.527 119.800 -0.002 0.000 2.482 20 Q HA -0.020 4.320 4.340 0.000 0.000 0.209 20 Q C 1.886 177.883 176.000 -0.005 0.000 0.961 20 Q CA 0.399 56.200 55.803 -0.003 0.000 0.945 20 Q CB -0.236 28.500 28.738 -0.004 0.000 1.012 20 Q HN 0.389 nan 8.270 nan 0.000 0.515 21 L N 1.294 122.515 121.223 -0.004 0.000 2.012 21 L HA -0.223 4.117 4.340 0.000 0.000 0.210 21 L C 2.194 179.060 176.870 -0.006 0.000 1.073 21 L CA 2.132 56.970 54.840 -0.005 0.000 0.748 21 L CB -0.511 41.547 42.059 -0.002 0.000 0.891 21 L HN 0.319 nan 8.230 nan 0.000 0.431 22 T N -3.625 110.926 114.554 -0.005 0.000 3.007 22 T HA -0.189 4.161 4.350 0.000 0.000 0.270 22 T C 1.566 176.262 174.700 -0.007 0.000 1.107 22 T CA 1.288 63.385 62.100 -0.006 0.000 1.118 22 T CB -0.255 68.610 68.868 -0.005 0.000 0.889 22 T HN 0.543 nan 8.240 nan 0.000 0.506 23 Q N 0.649 120.445 119.800 -0.007 0.000 2.319 23 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 23 Q C -0.139 175.855 176.000 -0.010 0.000 0.896 23 Q CA 0.170 55.968 55.803 -0.008 0.000 0.942 23 Q CB 0.672 29.407 28.738 -0.007 0.000 1.083 23 Q HN 0.398 nan 8.270 nan 0.000 0.510 24 T N 3.462 118.009 114.554 -0.011 0.000 2.743 24 T HA 0.313 4.664 4.350 0.000 0.000 0.292 24 T C -2.347 172.344 174.700 -0.015 0.000 0.972 24 T CA -1.391 60.701 62.100 -0.014 0.000 0.967 24 T CB 1.282 70.142 68.868 -0.014 0.000 0.926 24 T HN 0.028 nan 8.240 nan 0.000 0.459 25 P HA 0.308 nan 4.420 nan 0.000 0.276 25 P C -0.345 176.942 177.300 -0.022 0.000 1.252 25 P CA -0.598 62.490 63.100 -0.019 0.000 0.802 25 P CB 0.645 32.334 31.700 -0.019 0.000 1.035 26 S N -0.325 115.362 115.700 -0.022 0.000 2.572 26 S HA 0.484 4.954 4.470 0.000 0.000 0.279 26 S C 0.251 174.833 174.600 -0.030 0.000 1.341 26 S CA 0.117 58.303 58.200 -0.025 0.000 1.043 26 S CB -0.060 63.127 63.200 -0.023 0.000 0.887 26 S HN 0.754 nan 8.310 nan 0.000 0.516 27 A N 1.208 124.006 122.820 -0.037 0.000 2.594 27 A HA 0.776 5.096 4.320 0.000 0.000 0.295 27 A C -0.627 176.922 177.584 -0.059 0.000 1.071 27 A CA -0.618 51.391 52.037 -0.047 0.000 0.685 27 A CB 0.955 19.921 19.000 -0.056 0.000 1.285 27 A HN 1.027 nan 8.150 nan 0.000 0.405 28 A N 0.684 123.469 122.820 -0.058 0.000 2.401 28 A HA 0.609 4.929 4.320 0.000 0.000 0.259 28 A C 0.562 178.063 177.584 -0.139 0.000 1.103 28 A CA -0.291 51.706 52.037 -0.067 0.000 0.789 28 A CB -0.072 18.907 19.000 -0.034 0.000 1.035 28 A HN 0.914 nan 8.150 nan 0.000 0.491 29 L N 0.624 121.713 121.223 -0.224 0.000 2.356 29 L HA 0.308 4.648 4.340 0.000 0.000 0.193 29 L C -0.464 176.005 176.870 -0.670 0.000 1.087 29 L CA 0.589 55.111 54.840 -0.531 0.000 0.817 29 L CB -0.117 41.542 42.059 -0.667 0.000 1.035 29 L HN 0.629 nan 8.230 nan 0.000 0.482 30 F N 0.191 120.147 119.950 0.010 0.000 2.556 30 F HA 0.574 5.101 4.527 0.001 0.000 0.314 30 F C -0.239 175.567 175.800 0.011 0.000 1.106 30 F CA -1.131 56.874 58.000 0.010 0.000 0.911 30 F CB 1.632 40.638 39.000 0.010 0.000 1.190 30 F HN -0.280 nan 8.300 nan 0.000 0.448 31 K N 2.344 122.864 120.400 0.200 0.000 2.507 31 K HA 0.549 4.869 4.320 0.000 0.000 0.251 31 K C -1.404 175.251 176.600 0.093 0.000 0.943 31 K CA -0.266 56.089 56.287 0.113 0.000 0.794 31 K CB 1.847 34.389 32.500 0.071 0.000 1.188 31 K HN 0.743 nan 8.250 nan 0.000 0.428 32 E N 1.721 121.963 120.200 0.070 0.000 2.445 32 E HA 0.243 4.593 4.350 0.000 0.000 0.279 32 E C 0.398 177.019 176.600 0.034 0.000 1.018 32 E CA -0.099 56.328 56.400 0.045 0.000 0.816 32 E CB 0.878 30.598 29.700 0.033 0.000 1.356 32 E HN 0.764 nan 8.360 nan 0.000 0.462 33 H N 1.747 120.831 119.070 0.024 0.000 2.394 33 H HA -0.062 4.495 4.556 0.000 0.000 0.297 33 H C 1.558 176.899 175.328 0.021 0.000 1.113 33 H CA 2.396 58.456 56.048 0.020 0.000 1.277 33 H CB -0.089 29.681 29.762 0.014 0.000 1.370 33 H HN 0.321 nan 8.280 nan 0.000 0.506 34 R N -1.535 118.977 120.500 0.021 0.000 2.476 34 R HA 0.424 4.764 4.340 0.000 0.000 0.276 34 R C -0.965 175.353 176.300 0.029 0.000 0.941 34 R CA 0.002 56.115 56.100 0.022 0.000 1.088 34 R CB 0.662 30.971 30.300 0.015 0.000 1.216 34 R HN 0.417 nan 8.270 nan 0.000 0.533 35 L N 0.349 121.594 121.223 0.037 0.000 2.549 35 L HA 0.368 4.708 4.340 0.000 0.000 0.259 35 L C -1.824 175.089 176.870 0.072 0.000 0.934 35 L CA -0.470 54.400 54.840 0.051 0.000 0.865 35 L CB 2.317 44.402 42.059 0.042 0.000 1.352 35 L HN -0.089 nan 8.230 nan 0.000 0.410 36 E N 3.018 123.266 120.200 0.080 0.000 2.246 36 E HA 0.753 5.103 4.350 0.000 0.000 0.266 36 E C -1.751 174.910 176.600 0.101 0.000 0.880 36 E CA -0.596 55.858 56.400 0.091 0.000 0.762 36 E CB 2.044 31.783 29.700 0.065 0.000 1.180 36 E HN 0.476 nan 8.360 nan 0.000 0.416 42 L N 6.821 128.040 121.223 -0.006 0.000 2.372 42 L HA 0.591 4.931 4.340 0.000 0.000 0.274 42 L C -2.381 174.485 176.870 -0.006 0.000 0.988 42 L CA -1.595 53.242 54.840 -0.006 0.000 0.833 42 L CB 2.957 45.014 42.059 -0.003 0.000 1.236 42 L HN 0.382 nan 8.230 nan 0.000 0.410 43 P HA 0.120 nan 4.420 nan 0.000 0.274 43 P C -0.435 176.861 177.300 -0.006 0.000 1.246 43 P CA -0.464 62.633 63.100 -0.006 0.000 0.795 43 P CB 0.916 32.612 31.700 -0.007 0.000 1.006 44 A N 0.770 123.588 122.820 -0.005 0.000 2.566 44 A HA 0.367 4.687 4.320 0.000 0.000 0.245 44 A C 1.509 179.090 177.584 -0.005 0.000 1.056 44 A CA 0.976 53.010 52.037 -0.005 0.000 0.757 44 A CB -1.725 17.274 19.000 -0.003 0.000 0.979 44 A HN 0.901 nan 8.150 nan 0.000 0.508 45 G N 1.274 110.071 108.800 -0.005 0.000 2.217 45 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 45 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 45 G C 0.449 175.345 174.900 -0.006 0.000 0.990 45 G CA 0.618 45.715 45.100 -0.005 0.000 0.627 45 G HN 1.195 nan 8.290 nan 0.000 0.522 46 K N 1.853 122.249 120.400 -0.007 0.000 2.447 46 K HA 0.471 4.791 4.320 0.000 0.000 0.281 46 K C 0.367 176.964 176.600 -0.006 0.000 1.031 46 K CA 0.416 56.698 56.287 -0.008 0.000 1.019 46 K CB 0.182 32.676 32.500 -0.010 0.000 0.918 46 K HN 0.498 nan 8.250 nan 0.000 0.476 47 Q N 2.419 122.215 119.800 -0.007 0.000 2.342 47 Q HA 0.499 4.839 4.340 0.000 0.000 0.267 47 Q C -1.186 174.807 176.000 -0.011 0.000 1.038 47 Q CA -1.304 54.497 55.803 -0.003 0.000 0.832 47 Q CB 2.408 31.145 28.738 -0.002 0.000 1.323 47 Q HN 0.340 nan 8.270 nan 0.000 0.448 48 V N 1.581 121.493 119.914 -0.003 0.000 2.409 48 V HA 0.461 4.581 4.120 0.000 0.000 0.291 48 V C 0.532 176.632 176.094 0.010 0.000 1.020 48 V CA -0.672 61.611 62.300 -0.029 0.000 0.848 48 V CB 1.456 33.249 31.823 -0.050 0.000 0.990 48 V HN 0.924 nan 8.190 nan 0.000 0.430 49 G N 2.480 111.276 108.800 -0.007 0.000 2.716 49 G HA2 0.234 4.194 3.960 0.000 0.000 0.251 49 G HA3 0.234 4.194 3.960 0.000 0.000 0.251 49 G C 0.366 175.332 174.900 0.110 0.000 1.224 49 G CA -0.068 45.047 45.100 0.026 0.000 0.891 49 G HN 0.774 nan 8.290 nan 0.000 0.561 50 S N 0.608 116.341 115.700 0.055 0.000 2.525 50 S HA 0.306 4.776 4.470 0.000 0.000 0.285 50 S C 0.102 174.727 174.600 0.040 0.000 1.283 50 S CA -0.244 57.962 58.200 0.011 0.000 1.072 50 S CB -0.424 62.765 63.200 -0.019 0.000 0.867 50 S HN 0.937 nan 8.310 nan 0.000 0.492 51 H N 0.625 119.566 119.070 -0.216 0.000 2.948 51 H HA 0.725 5.281 4.556 0.000 0.000 0.315 51 H C -1.206 173.973 175.328 -0.249 0.000 1.360 51 H CA -0.581 55.344 56.048 -0.204 0.000 1.125 51 H CB 0.948 30.588 29.762 -0.204 0.000 1.844 51 H HN 0.664 nan 8.280 nan 0.000 0.529 52 S N -0.098 115.536 115.700 -0.111 0.000 2.615 52 S HA 0.622 5.092 4.470 0.000 0.000 0.269 52 S C -0.801 173.840 174.600 0.069 0.000 1.161 52 S CA -0.228 57.941 58.200 -0.051 0.000 0.817 52 S CB 1.550 64.739 63.200 -0.018 0.000 1.131 52 S HN 1.101 nan 8.310 nan 0.000 0.467 53 V N -1.008 118.960 119.914 0.089 0.000 2.864 53 V HA 0.938 5.058 4.120 0.000 0.000 0.314 53 V C 1.380 177.502 176.094 0.046 0.000 1.073 53 V CA -0.437 61.909 62.300 0.077 0.000 0.956 53 V CB 0.738 32.619 31.823 0.097 0.000 1.023 53 V HN 1.501 nan 8.190 nan 0.000 0.435 54 A N 2.989 125.832 122.820 0.037 0.000 1.883 54 A HA 0.216 4.536 4.320 0.000 0.000 0.217 54 A C 1.456 179.054 177.584 0.024 0.000 1.186 54 A CA 1.793 53.846 52.037 0.026 0.000 0.624 54 A CB -1.084 17.930 19.000 0.025 0.000 0.822 54 A HN 1.600 nan 8.150 nan 0.000 0.444 55 G N -1.199 107.618 108.800 0.029 0.000 2.522 55 G HA2 0.504 4.465 3.960 0.000 0.000 0.304 55 G HA3 0.504 4.465 3.960 0.000 0.000 0.304 55 G C -2.647 172.268 174.900 0.025 0.000 1.210 55 G CA -1.294 43.824 45.100 0.031 0.000 0.960 55 G HN 0.234 nan 8.290 nan 0.000 0.497 56 P HA 0.236 nan 4.420 nan 0.000 0.272 56 P C -0.354 176.969 177.300 0.037 0.000 1.240 56 P CA -0.112 63.009 63.100 0.035 0.000 0.791 56 P CB 1.344 33.130 31.700 0.145 0.000 0.978 57 S N -1.213 114.485 115.700 -0.002 0.000 2.588 57 S HA 0.692 5.163 4.470 0.000 0.000 0.269 57 S C -0.811 173.797 174.600 0.013 0.000 1.157 57 S CA -0.683 57.524 58.200 0.012 0.000 0.824 57 S CB 1.260 64.452 63.200 -0.014 0.000 1.126 57 S HN 0.667 nan 8.310 nan 0.000 0.464 58 T N -0.947 113.632 114.554 0.041 0.000 2.876 58 T HA 0.778 5.128 4.350 0.000 0.000 0.289 58 T C -0.767 173.943 174.700 0.017 0.000 1.014 58 T CA -0.769 61.359 62.100 0.047 0.000 0.986 58 T CB 0.860 69.780 68.868 0.087 0.000 1.021 58 T HN 0.696 nan 8.240 nan 0.000 0.458 59 I N 2.170 122.740 120.570 0.001 0.000 2.439 59 I HA 0.357 4.527 4.170 0.000 0.000 0.285 59 I C -0.208 175.919 176.117 0.017 0.000 1.021 59 I CA -0.679 60.623 61.300 0.005 0.000 1.091 59 I CB 2.018 40.007 38.000 -0.019 0.000 1.242 59 I HN 0.654 nan 8.210 nan 0.000 0.439 60 Q N 5.477 125.292 119.800 0.025 0.000 2.290 60 Q HA 0.323 4.663 4.340 0.000 0.000 0.259 60 Q C -0.967 175.047 176.000 0.023 0.000 0.941 60 Q CA -0.581 55.238 55.803 0.027 0.000 0.912 60 Q CB 2.134 30.891 28.738 0.032 0.000 1.244 60 Q HN 0.784 nan 8.270 nan 0.000 0.441 61 C N 6.615 125.928 119.300 0.022 0.000 2.322 61 C HA 0.312 4.772 4.460 0.000 0.000 0.343 61 C C 1.334 176.339 174.990 0.024 0.000 1.190 61 C CA -0.477 58.552 59.018 0.018 0.000 1.704 61 C CB -1.355 26.392 27.740 0.012 0.000 2.293 61 C HN 1.053 nan 8.230 nan 0.000 0.523 62 L N 4.230 125.465 121.223 0.020 0.000 2.179 62 L HA 0.182 4.522 4.340 0.000 0.000 0.208 62 L C 1.250 178.132 176.870 0.021 0.000 1.096 62 L CA 0.861 55.713 54.840 0.020 0.000 0.779 62 L CB -0.350 41.718 42.059 0.015 0.000 0.922 62 L HN 0.850 nan 8.230 nan 0.000 0.443 63 E N -1.631 118.580 120.200 0.019 0.000 2.409 63 E HA 0.476 4.826 4.350 0.000 0.000 0.280 63 E C -0.243 176.366 176.600 0.016 0.000 1.079 63 E CA -0.408 56.005 56.400 0.021 0.000 0.840 63 E CB 1.171 30.881 29.700 0.016 0.000 1.309 63 E HN -0.008 nan 8.360 nan 0.000 0.447 64 G N 0.968 109.781 108.800 0.021 0.000 2.645 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 64 G C -0.914 173.981 174.900 -0.007 0.000 1.331 64 G CA 0.172 45.279 45.100 0.012 0.000 0.890 64 G HN 0.725 nan 8.290 nan 0.000 0.572 65 E N -1.564 118.612 120.200 -0.039 0.000 2.292 65 E HA 0.606 4.956 4.350 0.000 0.000 0.272 65 E C -1.046 175.500 176.600 -0.090 0.000 0.881 65 E CA -0.768 55.562 56.400 -0.117 0.000 0.754 65 E CB 2.931 32.546 29.700 -0.141 0.000 1.201 65 E HN 0.923 nan 8.360 nan 0.000 0.425 66 V N 1.965 121.813 119.914 -0.110 0.000 2.932 66 V HA 0.311 4.431 4.120 0.000 0.000 0.307 66 V C -1.572 174.481 176.094 -0.067 0.000 1.147 66 V CA -0.491 61.773 62.300 -0.062 0.000 0.951 66 V CB 2.197 34.002 31.823 -0.030 0.000 1.031 66 V HN 0.674 nan 8.190 nan 0.000 0.426 67 E N 5.776 125.954 120.200 -0.037 0.000 2.151 67 E HA 0.489 4.839 4.350 0.000 0.000 0.275 67 E C -1.133 175.468 176.600 0.001 0.000 0.936 67 E CA -0.675 55.710 56.400 -0.025 0.000 0.777 67 E CB 1.830 31.519 29.700 -0.018 0.000 1.108 67 E HN 0.444 nan 8.360 nan 0.000 0.401 68 I N 2.609 123.182 120.570 0.004 0.000 2.355 68 I HA 0.241 4.411 4.170 0.000 0.000 0.288 68 I C 0.654 176.784 176.117 0.022 0.000 0.999 68 I CA -0.443 60.874 61.300 0.029 0.000 1.163 68 I CB 1.070 39.079 38.000 0.016 0.000 1.316 68 I HN 0.508 nan 8.210 nan 0.000 0.454 69 G N 6.274 115.095 108.800 0.035 0.000 2.349 69 G HA2 0.502 4.462 3.960 0.000 0.000 0.281 69 G HA3 0.502 4.462 3.960 0.000 0.000 0.281 69 G C -0.303 174.612 174.900 0.025 0.000 1.182 69 G CA -0.224 44.889 45.100 0.021 0.000 0.899 69 G HN 0.561 nan 8.290 nan 0.000 0.455 70 V N 0.229 120.145 119.914 0.004 0.000 2.888 70 V HA 0.587 4.707 4.120 0.000 0.000 0.309 70 V C -0.234 175.852 176.094 -0.013 0.000 1.114 70 V CA -1.068 61.226 62.300 -0.010 0.000 0.940 70 V CB 2.053 33.849 31.823 -0.045 0.000 1.021 70 V HN 0.740 nan 8.190 nan 0.000 0.426 71 D N 3.071 123.461 120.400 -0.015 0.000 2.708 71 D HA -0.176 4.464 4.640 0.000 0.000 0.236 71 D C 1.200 177.496 176.300 -0.006 0.000 1.146 71 D CA 1.916 55.909 54.000 -0.012 0.000 0.662 71 D CB -1.247 39.545 40.800 -0.013 0.000 1.059 71 D HN 2.219 nan 8.370 nan 0.000 0.428 72 G N -1.100 107.697 108.800 -0.005 0.000 2.198 72 G HA2 0.036 3.996 3.960 0.000 0.000 0.260 72 G HA3 0.036 3.996 3.960 0.000 0.000 0.260 72 G C 0.233 175.132 174.900 -0.001 0.000 1.025 72 G CA 0.670 45.769 45.100 -0.002 0.000 0.769 72 G HN 1.399 nan 8.290 nan 0.000 0.507 73 A N -0.757 122.062 122.820 -0.000 0.000 2.517 73 A HA 0.727 5.047 4.320 0.000 0.000 0.297 73 A C -0.361 177.224 177.584 0.002 0.000 1.050 73 A CA -0.566 51.472 52.037 0.001 0.000 0.694 73 A CB 1.263 20.264 19.000 0.001 0.000 1.277 73 A HN 0.283 nan 8.150 nan 0.000 0.400 74 Q N 1.822 121.624 119.800 0.003 0.000 2.296 74 Q HA 0.342 4.682 4.340 0.000 0.000 0.262 74 Q C -0.594 175.407 176.000 0.001 0.000 0.981 74 Q CA -0.043 55.761 55.803 0.002 0.000 0.905 74 Q CB 0.923 29.662 28.738 0.001 0.000 1.186 74 Q HN 0.524 nan 8.270 nan 0.000 0.399 75 R N 2.268 122.767 120.500 -0.003 0.000 2.246 75 R HA 0.294 4.635 4.340 0.000 0.000 0.332 75 R C -0.069 176.222 176.300 -0.016 0.000 0.974 75 R CA -0.960 55.138 56.100 -0.004 0.000 0.837 75 R CB 0.382 30.678 30.300 -0.007 0.000 1.145 75 R HN 0.341 nan 8.270 nan 0.000 0.467 76 R N 3.847 124.336 120.500 -0.018 0.000 2.242 76 R HA 0.276 4.616 4.340 0.000 0.000 0.334 76 R C -0.683 175.556 176.300 -0.101 0.000 1.071 76 R CA 0.068 56.126 56.100 -0.071 0.000 0.922 76 R CB -0.086 30.185 30.300 -0.049 0.000 1.023 76 R HN 0.580 nan 8.270 nan 0.000 0.458 77 L N 4.868 126.002 121.223 -0.149 0.000 2.322 77 L HA 0.474 4.814 4.340 0.000 0.000 0.279 77 L C 0.055 176.756 176.870 -0.280 0.000 1.036 77 L CA -0.919 53.855 54.840 -0.109 0.000 0.807 77 L CB 1.459 43.492 42.059 -0.044 0.000 1.226 77 L HN 0.721 nan 8.230 nan 0.000 0.433 78 H N -0.352 118.724 119.070 0.010 0.000 2.754 78 H HA 0.259 4.815 4.556 0.000 0.000 0.352 78 H C -0.576 174.758 175.328 0.010 0.000 1.213 78 H CA -0.740 55.314 56.048 0.010 0.000 1.244 78 H CB 0.971 30.738 29.762 0.008 0.000 1.843 78 H HN 0.478 nan 8.280 nan 0.000 0.587 79 Q N 0.486 120.374 119.800 0.147 0.000 2.269 79 Q HA 0.102 4.442 4.340 0.000 0.000 0.300 79 Q C 0.622 176.664 176.000 0.070 0.000 1.070 79 Q CA 1.214 57.066 55.803 0.080 0.000 0.957 79 Q CB -0.120 28.655 28.738 0.063 0.000 1.131 79 Q HN 0.995 nan 8.270 nan 0.000 0.377 80 G N 3.494 112.325 108.800 0.050 0.000 2.199 80 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 80 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 80 G C -0.498 174.428 174.900 0.044 0.000 0.982 80 G CA 0.096 45.221 45.100 0.042 0.000 0.632 80 G HN 0.706 nan 8.290 nan 0.000 0.529 81 D N 0.178 120.610 120.400 0.055 0.000 2.350 81 D HA 0.515 5.155 4.640 0.000 0.000 0.249 81 D C 0.052 176.375 176.300 0.038 0.000 1.119 81 D CA 0.055 54.086 54.000 0.051 0.000 0.886 81 D CB 1.795 42.633 40.800 0.064 0.000 1.195 81 D HN 0.259 nan 8.370 nan 0.000 0.437 82 L N 3.625 124.871 121.223 0.038 0.000 2.343 82 L HA 0.365 4.705 4.340 0.000 0.000 0.278 82 L C -1.547 175.350 176.870 0.045 0.000 0.996 82 L CA -0.812 54.051 54.840 0.038 0.000 0.831 82 L CB 1.453 43.536 42.059 0.040 0.000 1.232 82 L HN 0.195 nan 8.230 nan 0.000 0.413 83 L N 5.593 126.836 121.223 0.034 0.000 2.289 83 L HA 0.457 4.797 4.340 0.000 0.000 0.285 83 L C -1.270 175.631 176.870 0.051 0.000 1.049 83 L CA -0.181 54.674 54.840 0.025 0.000 0.804 83 L CB 1.139 43.181 42.059 -0.028 0.000 1.195 83 L HN 0.630 nan 8.230 nan 0.000 0.428 84 Y N 5.699 125.971 120.300 -0.047 0.000 2.330 84 Y HA 0.669 5.219 4.550 -0.000 0.000 0.336 84 Y C -1.501 174.354 175.900 -0.075 0.000 1.036 84 Y CA -0.952 57.118 58.100 -0.050 0.000 1.125 84 Y CB 0.949 39.390 38.460 -0.031 0.000 1.194 84 Y HN 0.559 nan 8.280 nan 0.000 0.469 85 L N 6.556 127.310 121.223 -0.781 0.000 2.362 85 L HA 0.618 4.958 4.340 0.000 0.000 0.275 85 L C 0.695 177.035 176.870 -0.883 0.000 0.998 85 L CA -1.035 53.353 54.840 -0.753 0.000 0.820 85 L CB 1.880 43.635 42.059 -0.506 0.000 1.270 85 L HN 0.923 nan 8.230 nan 0.000 0.415 86 G N 1.480 109.854 108.800 -0.709 0.000 2.651 86 G HA2 0.443 4.403 3.960 0.000 0.000 0.260 86 G HA3 0.443 4.403 3.960 0.000 0.000 0.260 86 G C 0.051 174.855 174.900 -0.159 0.000 1.216 86 G CA -0.261 44.635 45.100 -0.341 0.000 0.913 86 G HN 0.784 nan 8.290 nan 0.000 0.535 87 A N -0.768 122.022 122.820 -0.050 0.000 2.548 87 A HA 0.488 4.808 4.320 0.000 0.000 0.247 87 A C 1.694 179.265 177.584 -0.022 0.000 1.067 87 A CA 1.152 53.179 52.037 -0.017 0.000 0.757 87 A CB -0.639 18.368 19.000 0.011 0.000 0.996 87 A HN 2.601 nan 8.150 nan 0.000 0.504 88 G N 1.167 109.961 108.800 -0.010 0.000 2.187 88 G HA2 0.098 4.058 3.960 0.000 0.000 0.261 88 G HA3 0.098 4.058 3.960 0.000 0.000 0.261 88 G C 0.558 175.451 174.900 -0.012 0.000 1.000 88 G CA 0.579 45.677 45.100 -0.003 0.000 0.718 88 G HN 2.255 nan 8.290 nan 0.000 0.519 89 A N -0.005 122.796 122.820 -0.031 0.000 2.491 89 A HA 0.724 5.045 4.320 0.000 0.000 0.261 89 A C 1.011 178.619 177.584 0.041 0.000 1.101 89 A CA 0.887 52.901 52.037 -0.038 0.000 0.772 89 A CB 0.290 19.214 19.000 -0.126 0.000 1.043 89 A HN 2.081 nan 8.150 nan 0.000 0.501 90 A N 4.379 127.202 122.820 0.005 0.000 2.450 90 A HA 0.598 4.918 4.320 0.000 0.000 0.255 90 A C 0.280 177.868 177.584 0.007 0.000 1.096 90 A CA -0.014 52.004 52.037 -0.032 0.000 0.778 90 A CB -0.111 18.864 19.000 -0.042 0.000 1.031 90 A HN 1.319 nan 8.150 nan 0.000 0.494 91 H N 0.669 119.579 119.070 -0.267 0.000 3.046 91 H HA 0.655 5.211 4.556 0.000 0.000 0.361 91 H C -1.963 173.227 175.328 -0.231 0.000 1.235 91 H CA -0.789 55.118 56.048 -0.235 0.000 1.146 91 H CB 1.285 30.911 29.762 -0.227 0.000 1.859 91 H HN 0.636 nan 8.280 nan 0.000 0.548 92 D N 0.608 120.992 120.400 -0.025 0.000 2.450 92 D HA 0.570 5.210 4.640 0.000 0.000 0.238 92 D C -0.716 175.646 176.300 0.103 0.000 1.020 92 D CA -0.933 53.093 54.000 0.043 0.000 1.010 92 D CB 2.222 43.043 40.800 0.034 0.000 1.342 92 D HN 0.393 nan 8.370 nan 0.000 0.530 93 V N 0.506 120.482 119.914 0.103 0.000 2.709 93 V HA 0.608 4.728 4.120 0.000 0.000 0.308 93 V C -1.001 175.118 176.094 0.041 0.000 1.062 93 V CA -0.819 61.532 62.300 0.085 0.000 0.901 93 V CB 1.575 33.463 31.823 0.107 0.000 1.003 93 V HN 0.764 nan 8.190 nan 0.000 0.425 94 N N 2.752 121.467 118.700 0.024 0.000 2.549 94 N HA 0.555 5.295 4.740 0.000 0.000 0.281 94 N C -0.547 174.962 175.510 -0.001 0.000 1.084 94 N CA -0.164 52.891 53.050 0.008 0.000 0.862 94 N CB 1.816 40.306 38.487 0.005 0.000 1.333 94 N HN 0.963 nan 8.380 nan 0.000 0.523 95 A N 4.348 127.166 122.820 -0.003 0.000 2.396 95 A HA 0.283 4.604 4.320 0.000 0.000 0.279 95 A C 1.239 178.815 177.584 -0.012 0.000 1.165 95 A CA -0.353 51.679 52.037 -0.009 0.000 0.824 95 A CB -0.217 18.780 19.000 -0.006 0.000 1.100 95 A HN 0.700 nan 8.150 nan 0.000 0.516 96 I N 1.979 122.536 120.570 -0.021 0.000 2.339 96 I HA -0.019 4.151 4.170 0.000 0.000 0.245 96 I C 1.680 177.789 176.117 -0.013 0.000 1.096 96 I CA 1.938 63.227 61.300 -0.019 0.000 1.408 96 I CB -1.508 36.472 38.000 -0.033 0.000 1.092 96 I HN 0.731 nan 8.210 nan 0.000 0.423 97 T N -1.195 113.351 114.554 -0.014 0.000 2.883 97 T HA 0.400 4.750 4.350 0.000 0.000 0.284 97 T C 0.054 174.751 174.700 -0.006 0.000 1.041 97 T CA -0.827 61.269 62.100 -0.006 0.000 1.007 97 T CB 1.374 70.242 68.868 -0.000 0.000 1.220 97 T HN -0.089 nan 8.240 nan 0.000 0.552 98 N N 1.378 120.077 118.700 -0.002 0.000 2.454 98 N HA 0.378 5.119 4.740 0.000 0.000 0.260 98 N C -0.316 175.193 175.510 -0.002 0.000 1.218 98 N CA 0.340 53.389 53.050 -0.002 0.000 0.904 98 N CB 0.768 39.255 38.487 -0.000 0.000 1.065 98 N HN 0.781 nan 8.380 nan 0.000 0.462 99 T N -0.654 113.898 114.554 -0.003 0.000 2.868 99 T HA 0.626 4.976 4.350 0.000 0.000 0.306 99 T C -1.284 173.416 174.700 -0.000 0.000 1.224 99 T CA -0.744 61.355 62.100 -0.002 0.000 1.012 99 T CB 0.626 69.490 68.868 -0.007 0.000 1.221 99 T HN 0.453 nan 8.240 nan 0.000 0.499 100 S N 3.261 118.963 115.700 0.002 0.000 2.538 100 S HA 0.818 5.288 4.470 0.000 0.000 0.288 100 S C -1.266 173.338 174.600 0.007 0.000 1.108 100 S CA -0.847 57.355 58.200 0.002 0.000 0.971 100 S CB 1.003 64.202 63.200 -0.001 0.000 1.041 100 S HN 0.677 nan 8.310 nan 0.000 0.483 101 L N 2.638 123.867 121.223 0.009 0.000 2.365 101 L HA 0.603 4.943 4.340 0.000 0.000 0.273 101 L C -1.170 175.710 176.870 0.016 0.000 1.000 101 L CA -1.066 53.784 54.840 0.016 0.000 0.819 101 L CB 1.873 43.947 42.059 0.024 0.000 1.284 101 L HN 0.634 nan 8.230 nan 0.000 0.418 102 L N 4.052 125.287 121.223 0.021 0.000 2.265 102 L HA 0.521 4.861 4.340 0.000 0.000 0.289 102 L C -0.672 176.219 176.870 0.034 0.000 1.033 102 L CA -0.132 54.723 54.840 0.024 0.000 0.814 102 L CB 1.453 43.530 42.059 0.029 0.000 1.203 102 L HN 0.282 nan 8.230 nan 0.000 0.423 103 V N 4.187 124.123 119.914 0.037 0.000 2.384 103 V HA 0.554 4.674 4.120 0.000 0.000 0.287 103 V C 0.016 176.143 176.094 0.056 0.000 1.020 103 V CA -0.431 61.897 62.300 0.048 0.000 0.850 103 V CB 1.645 33.503 31.823 0.058 0.000 0.987 103 V HN 0.807 nan 8.190 nan 0.000 0.436 104 T N 4.534 119.124 114.554 0.060 0.000 2.809 104 T HA 0.586 4.936 4.350 0.000 0.000 0.284 104 T C -0.491 174.247 174.700 0.064 0.000 0.992 104 T CA -0.373 61.769 62.100 0.071 0.000 0.957 104 T CB 1.555 70.468 68.868 0.076 0.000 0.942 104 T HN 0.335 nan 8.240 nan 0.000 0.439 105 V N 4.000 123.954 119.914 0.066 0.000 2.448 105 V HA 0.401 4.521 4.120 0.000 0.000 0.295 105 V C 0.050 176.179 176.094 0.057 0.000 1.025 105 V CA -0.887 61.449 62.300 0.060 0.000 0.859 105 V CB 1.916 33.777 31.823 0.063 0.000 0.988 105 V HN 0.706 nan 8.190 nan 0.000 0.431 106 V N 6.482 126.428 119.914 0.054 0.000 2.455 106 V HA 0.304 4.424 4.120 0.000 0.000 0.273 106 V C 0.108 176.227 176.094 0.042 0.000 1.045 106 V CA -0.255 62.074 62.300 0.048 0.000 0.976 106 V CB 1.083 32.936 31.823 0.050 0.000 0.993 106 V HN 0.601 nan 8.190 nan 0.000 0.475 107 L N 6.831 128.077 121.223 0.038 0.000 2.265 107 L HA 0.624 4.964 4.340 0.000 0.000 0.288 107 L C 0.076 176.962 176.870 0.028 0.000 1.058 107 L CA -0.343 54.517 54.840 0.033 0.000 0.809 107 L CB 1.298 43.377 42.059 0.033 0.000 1.179 107 L HN 0.635 nan 8.230 nan 0.000 0.429 108 V N 0.000 119.930 119.914 0.026 0.000 2.409 108 V HA 0.000 4.120 4.120 0.000 0.000 0.244 108 V CA 0.000 62.313 62.300 0.022 0.000 1.235 108 V CB 0.000 31.837 31.823 0.024 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556