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 3cf5_1_L DATA FIRST_RESID 8 DATA SEQUENCE RRKLRTRRKV RTTTAASGRL RLSVYRSSKH IYAQIIDDSR GQTLAAASSA DATA SEQUENCE ALKSGNKTDT AAAVGKALAA AAAEKGIKQV VFDRGSYKYH GRVKALADAA DATA SEQUENCE REGG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.105 56.100 0.008 0.000 0.921 8 R CB 0.000 30.308 30.300 0.013 0.000 0.687 9 R N 1.809 122.309 120.500 0.000 0.000 2.224 9 R HA -0.257 4.083 4.340 -0.000 0.000 0.255 9 R C 1.932 178.224 176.300 -0.014 0.000 1.130 9 R CA 2.594 58.689 56.100 -0.008 0.000 0.957 9 R CB -0.850 29.447 30.300 -0.005 0.000 0.907 9 R HN 0.381 nan 8.270 nan 0.000 0.446 10 K N 0.609 121.004 120.400 -0.009 0.000 2.081 10 K HA -0.262 4.058 4.320 -0.000 0.000 0.222 10 K C 2.205 178.796 176.600 -0.014 0.000 1.055 10 K CA 2.224 58.505 56.287 -0.009 0.000 0.954 10 K CB -0.615 31.883 32.500 -0.005 0.000 0.732 10 K HN 0.208 nan 8.250 nan 0.000 0.458 11 L N 0.561 121.776 121.223 -0.015 0.000 2.064 11 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 11 L C 2.864 179.712 176.870 -0.037 0.000 1.077 11 L CA 2.065 56.892 54.840 -0.021 0.000 0.766 11 L CB -0.495 41.553 42.059 -0.019 0.000 0.890 11 L HN 0.386 nan 8.230 nan 0.000 0.435 12 R N -0.506 119.963 120.500 -0.052 0.000 2.093 12 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 12 R C 2.011 178.287 176.300 -0.040 0.000 1.101 12 R CA 1.699 57.758 56.100 -0.068 0.000 0.979 12 R CB -0.816 29.433 30.300 -0.087 0.000 0.877 12 R HN 0.336 nan 8.270 nan 0.000 0.441 13 T N -0.500 114.037 114.554 -0.029 0.000 2.904 13 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 13 T C 1.797 176.489 174.700 -0.014 0.000 1.059 13 T CA 0.916 63.005 62.100 -0.019 0.000 1.137 13 T CB -0.146 68.712 68.868 -0.016 0.000 0.879 13 T HN 0.343 nan 8.240 nan 0.000 0.467 14 R N 0.782 121.274 120.500 -0.013 0.000 2.061 14 R HA 0.154 4.494 4.340 -0.000 0.000 0.230 14 R C 2.850 179.147 176.300 -0.006 0.000 1.140 14 R CA 0.631 56.726 56.100 -0.008 0.000 0.940 14 R CB -0.288 30.007 30.300 -0.008 0.000 0.839 14 R HN 0.092 nan 8.270 nan 0.000 0.429 15 R N 1.635 122.129 120.500 -0.009 0.000 2.094 15 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 15 R C 2.097 178.403 176.300 0.010 0.000 1.137 15 R CA 1.687 57.786 56.100 -0.001 0.000 0.943 15 R CB -0.468 29.828 30.300 -0.008 0.000 0.850 15 R HN 0.240 nan 8.270 nan 0.000 0.433 16 K N -0.147 120.253 120.400 0.000 0.000 2.009 16 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 16 K C 2.061 178.665 176.600 0.007 0.000 1.049 16 K CA 1.545 57.835 56.287 0.005 0.000 0.929 16 K CB -0.555 31.940 32.500 -0.008 0.000 0.714 16 K HN 0.026 nan 8.250 nan 0.000 0.440 17 V N 1.602 121.516 119.914 0.001 0.000 2.287 17 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 17 V C 2.360 178.458 176.094 0.007 0.000 1.053 17 V CA 1.808 64.109 62.300 0.001 0.000 1.027 17 V CB -0.375 31.446 31.823 -0.002 0.000 0.646 17 V HN 0.333 nan 8.190 nan 0.000 0.447 18 R N -0.324 120.181 120.500 0.009 0.000 2.117 18 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 18 R C 0.768 177.083 176.300 0.025 0.000 1.143 18 R CA 1.538 57.646 56.100 0.013 0.000 0.968 18 R CB -0.612 29.695 30.300 0.011 0.000 0.863 18 R HN 0.546 nan 8.270 nan 0.000 0.444 19 T N 1.801 116.376 114.554 0.034 0.000 2.754 19 T HA 0.024 4.374 4.350 -0.000 0.000 0.282 19 T C -0.133 174.580 174.700 0.022 0.000 0.923 19 T CA 0.233 62.360 62.100 0.045 0.000 1.164 19 T CB 1.031 69.932 68.868 0.055 0.000 0.873 19 T HN 0.113 nan 8.240 nan 0.000 0.537 20 T N 4.090 118.655 114.554 0.018 0.000 2.930 20 T HA 0.088 4.438 4.350 -0.000 0.000 0.306 20 T C 1.603 176.302 174.700 -0.002 0.000 1.045 20 T CA -0.117 61.987 62.100 0.006 0.000 1.134 20 T CB 0.892 69.763 68.868 0.005 0.000 0.961 20 T HN 0.570 nan 8.240 nan 0.000 0.545 21 T N 2.608 117.159 114.554 -0.005 0.000 2.975 21 T HA 0.137 4.487 4.350 -0.000 0.000 0.220 21 T C 2.059 176.751 174.700 -0.014 0.000 1.011 21 T CA 0.626 62.719 62.100 -0.011 0.000 1.880 21 T CB -0.449 68.413 68.868 -0.010 0.000 1.348 21 T HN 0.659 nan 8.240 nan 0.000 0.415 22 A N 0.398 123.211 122.820 -0.012 0.000 2.218 22 A HA 0.576 4.896 4.320 -0.000 0.000 0.209 22 A C 2.243 179.820 177.584 -0.011 0.000 1.168 22 A CA 1.032 53.061 52.037 -0.013 0.000 0.804 22 A CB -0.658 18.335 19.000 -0.012 0.000 0.834 22 A HN 0.523 nan 8.150 nan 0.000 0.482 23 A N -0.356 122.458 122.820 -0.009 0.000 2.014 23 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 23 A C 2.335 179.914 177.584 -0.009 0.000 1.163 23 A CA 1.791 53.824 52.037 -0.007 0.000 0.652 23 A CB -0.492 18.506 19.000 -0.004 0.000 0.808 23 A HN 0.402 nan 8.150 nan 0.000 0.449 24 S N -1.628 114.065 115.700 -0.011 0.000 2.345 24 S HA 0.242 4.712 4.470 -0.000 0.000 0.219 24 S C 1.933 176.520 174.600 -0.021 0.000 1.031 24 S CA 1.585 59.775 58.200 -0.016 0.000 0.984 24 S CB -0.358 62.829 63.200 -0.021 0.000 0.874 24 S HN 1.515 nan 8.310 nan 0.000 0.451 25 G N 1.523 110.310 108.800 -0.022 0.000 2.498 25 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.229 25 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.229 25 G C 0.461 175.343 174.900 -0.031 0.000 1.156 25 G CA 0.338 45.424 45.100 -0.023 0.000 0.680 25 G HN 0.434 nan 8.290 nan 0.000 0.512 26 R N 0.013 120.489 120.500 -0.040 0.000 3.213 26 R HA 0.477 4.817 4.340 -0.000 0.000 0.284 26 R C 0.361 176.626 176.300 -0.058 0.000 1.096 26 R CA 0.669 56.735 56.100 -0.057 0.000 1.168 26 R CB -0.118 30.133 30.300 -0.082 0.000 1.133 26 R HN 0.386 nan 8.270 nan 0.000 0.540 27 L N -0.436 120.741 121.223 -0.076 0.000 2.309 27 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 27 L C -0.340 176.477 176.870 -0.089 0.000 1.021 27 L CA -0.977 53.823 54.840 -0.066 0.000 0.823 27 L CB 1.781 43.809 42.059 -0.052 0.000 1.366 27 L HN 0.597 nan 8.230 nan 0.000 0.423 28 R N 1.008 121.472 120.500 -0.061 0.000 2.740 28 R HA 0.840 5.180 4.340 -0.000 0.000 0.282 28 R C -1.512 174.773 176.300 -0.024 0.000 0.969 28 R CA -0.839 55.227 56.100 -0.057 0.000 0.918 28 R CB 1.886 32.170 30.300 -0.027 0.000 1.175 28 R HN 0.418 nan 8.270 nan 0.000 0.464 29 L N 1.613 122.832 121.223 -0.005 0.000 2.341 29 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 29 L C -0.158 176.763 176.870 0.084 0.000 1.005 29 L CA -0.036 54.827 54.840 0.039 0.000 0.818 29 L CB 2.085 44.171 42.059 0.046 0.000 1.259 29 L HN 1.016 nan 8.230 nan 0.000 0.418 30 S N 4.252 120.009 115.700 0.094 0.000 2.496 30 S HA 0.904 5.374 4.470 -0.000 0.000 0.260 30 S C -0.101 174.614 174.600 0.192 0.000 1.122 30 S CA 0.150 58.426 58.200 0.127 0.000 1.019 30 S CB 1.181 64.436 63.200 0.092 0.000 1.226 30 S HN 1.943 nan 8.310 nan 0.000 0.502 31 V N -0.304 119.762 119.914 0.252 0.000 2.782 31 V HA 0.362 4.482 4.120 -0.000 0.000 0.249 31 V C -2.210 174.207 176.094 0.539 0.000 1.793 31 V CA -0.620 61.883 62.300 0.339 0.000 0.874 31 V CB 1.126 33.133 31.823 0.306 0.000 1.347 31 V HN 1.137 nan 8.190 nan 0.000 0.465 32 Y N 5.695 126.198 120.300 0.338 0.000 2.713 32 Y HA 0.547 5.097 4.550 -0.000 0.000 0.269 32 Y C 1.314 177.308 175.900 0.157 0.000 1.106 32 Y CA -0.543 57.790 58.100 0.388 0.000 1.174 32 Y CB 0.381 38.998 38.460 0.261 0.000 1.186 32 Y HN 0.723 nan 8.280 nan 0.000 0.555 33 R N 0.027 120.427 120.500 -0.166 0.000 3.425 33 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 33 R C 1.678 177.463 176.300 -0.858 0.000 1.890 33 R CA 0.706 56.483 56.100 -0.540 0.000 1.589 33 R CB -0.230 29.820 30.300 -0.416 0.000 1.095 33 R HN 0.205 nan 8.270 nan 0.000 0.547 34 S N -1.282 113.978 115.700 -0.733 0.000 2.517 34 S HA 0.054 4.524 4.470 -0.000 0.000 0.214 34 S C 0.795 175.198 174.600 -0.329 0.000 0.991 34 S CA -0.129 57.815 58.200 -0.427 0.000 0.906 34 S CB 0.341 63.535 63.200 -0.009 0.000 0.789 34 S HN 0.340 nan 8.310 nan 0.000 0.513 35 S N 0.128 115.570 115.700 -0.430 0.000 2.748 35 S HA 0.564 5.034 4.470 -0.000 0.000 0.299 35 S C -0.369 174.101 174.600 -0.217 0.000 1.119 35 S CA -0.568 57.458 58.200 -0.291 0.000 0.997 35 S CB 0.636 63.633 63.200 -0.337 0.000 1.223 35 S HN 0.097 nan 8.310 nan 0.000 0.541 36 K N 1.546 121.872 120.400 -0.122 0.000 2.699 36 K HA 0.264 4.584 4.320 -0.000 0.000 0.210 36 K C -0.363 176.206 176.600 -0.053 0.000 1.076 36 K CA -0.039 56.191 56.287 -0.096 0.000 1.109 36 K CB -0.250 32.202 32.500 -0.081 0.000 0.862 36 K HN 0.588 nan 8.250 nan 0.000 0.470 37 H N 0.792 119.742 119.070 -0.199 0.000 2.528 37 H HA 0.233 4.789 4.556 -0.000 0.000 0.256 37 H C 0.029 175.187 175.328 -0.283 0.000 1.204 37 H CA -1.911 53.995 56.048 -0.237 0.000 0.955 37 H CB -0.671 28.972 29.762 -0.198 0.000 1.817 37 H HN 0.188 nan 8.280 nan 0.000 0.579 38 I N -0.054 120.496 120.570 -0.033 0.000 3.411 38 I HA -0.188 3.982 4.170 -0.000 0.000 0.291 38 I C -0.245 175.870 176.117 -0.003 0.000 1.273 38 I CA 1.306 62.610 61.300 0.007 0.000 1.366 38 I CB 0.295 38.308 38.000 0.021 0.000 1.327 38 I HN 0.400 nan 8.210 nan 0.000 0.596 39 Y N 3.224 123.613 120.300 0.147 0.000 2.729 39 Y HA 0.424 4.974 4.550 -0.000 0.000 0.266 39 Y C 1.397 177.354 175.900 0.096 0.000 1.064 39 Y CA -0.237 57.933 58.100 0.116 0.000 1.251 39 Y CB 0.148 38.649 38.460 0.069 0.000 1.379 39 Y HN 0.869 nan 8.280 nan 0.000 0.569 40 A N 2.070 125.039 122.820 0.249 0.000 1.951 40 A HA -0.298 4.022 4.320 -0.000 0.000 0.253 40 A C 0.398 178.068 177.584 0.143 0.000 1.246 40 A CA 1.149 53.290 52.037 0.173 0.000 0.774 40 A CB -1.290 17.790 19.000 0.134 0.000 1.102 40 A HN 0.656 nan 8.150 nan 0.000 0.327 41 Q N -0.208 119.670 119.800 0.130 0.000 2.299 41 Q HA 0.566 4.906 4.340 -0.000 0.000 0.246 41 Q C -0.295 175.730 176.000 0.042 0.000 0.935 41 Q CA -0.381 55.461 55.803 0.065 0.000 0.887 41 Q CB 0.581 29.326 28.738 0.011 0.000 1.223 41 Q HN 0.563 nan 8.270 nan 0.000 0.439 42 I N 4.555 125.138 120.570 0.021 0.000 2.418 42 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 42 I C -1.059 175.053 176.117 -0.008 0.000 1.008 42 I CA -0.588 60.717 61.300 0.007 0.000 1.104 42 I CB 1.396 39.400 38.000 0.007 0.000 1.264 42 I HN 0.625 nan 8.210 nan 0.000 0.438 43 I N 5.963 126.524 120.570 -0.015 0.000 2.569 43 I HA 0.285 4.455 4.170 -0.000 0.000 0.296 43 I C 0.091 176.193 176.117 -0.023 0.000 1.028 43 I CA -0.539 60.748 61.300 -0.022 0.000 1.082 43 I CB 1.697 39.682 38.000 -0.026 0.000 1.264 43 I HN 0.370 nan 8.210 nan 0.000 0.429 44 D N 6.065 126.451 120.400 -0.023 0.000 2.380 44 D HA 0.054 4.694 4.640 -0.000 0.000 0.230 44 D C 0.659 176.946 176.300 -0.022 0.000 1.154 44 D CA -0.125 53.862 54.000 -0.022 0.000 0.859 44 D CB 0.770 41.558 40.800 -0.019 0.000 1.045 44 D HN 0.649 nan 8.370 nan 0.000 0.495 45 D N 3.161 123.547 120.400 -0.023 0.000 1.456 45 D HA -0.440 4.200 4.640 -0.000 0.000 0.624 45 D C 1.435 177.723 176.300 -0.019 0.000 0.666 45 D CA 2.708 56.696 54.000 -0.021 0.000 1.743 45 D CB -1.148 39.640 40.800 -0.020 0.000 0.405 45 D HN 0.520 nan 8.370 nan 0.000 0.243 46 S N 1.680 117.369 115.700 -0.017 0.000 2.398 46 S HA -0.221 4.249 4.470 -0.000 0.000 0.220 46 S C 1.171 175.761 174.600 -0.017 0.000 1.038 46 S CA 0.912 59.102 58.200 -0.016 0.000 1.080 46 S CB -0.821 62.370 63.200 -0.014 0.000 1.039 46 S HN 0.448 nan 8.310 nan 0.000 0.419 47 R N 2.139 122.629 120.500 -0.017 0.000 2.522 47 R HA 0.355 4.695 4.340 -0.000 0.000 0.284 47 R C 0.776 177.064 176.300 -0.021 0.000 1.032 47 R CA 0.322 56.411 56.100 -0.017 0.000 1.049 47 R CB -0.225 30.066 30.300 -0.016 0.000 0.956 47 R HN 0.547 nan 8.270 nan 0.000 0.422 48 G N 3.515 112.302 108.800 -0.022 0.000 3.090 48 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.259 48 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.259 48 G C -0.177 174.706 174.900 -0.028 0.000 0.797 48 G CA -0.183 44.901 45.100 -0.027 0.000 2.032 48 G HN 0.545 nan 8.290 nan 0.000 0.614 49 Q N -0.080 119.705 119.800 -0.026 0.000 2.348 49 Q HA 0.506 4.846 4.340 -0.000 0.000 0.271 49 Q C -0.805 175.179 176.000 -0.027 0.000 1.067 49 Q CA -0.568 55.220 55.803 -0.025 0.000 0.839 49 Q CB 2.344 31.070 28.738 -0.020 0.000 1.354 49 Q HN 0.218 nan 8.270 nan 0.000 0.447 50 T N 1.887 116.424 114.554 -0.027 0.000 2.786 50 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 50 T C 0.387 175.078 174.700 -0.016 0.000 0.992 50 T CA -0.487 61.598 62.100 -0.026 0.000 0.954 50 T CB 0.985 69.831 68.868 -0.037 0.000 0.934 50 T HN 0.282 nan 8.240 nan 0.000 0.440 51 L N 1.843 123.059 121.223 -0.011 0.000 2.127 51 L HA 0.361 4.701 4.340 -0.000 0.000 0.203 51 L C 1.723 178.594 176.870 0.001 0.000 1.080 51 L CA 1.478 56.315 54.840 -0.006 0.000 0.768 51 L CB -1.143 40.911 42.059 -0.007 0.000 0.924 51 L HN 0.835 nan 8.230 nan 0.000 0.444 52 A N -1.967 120.857 122.820 0.006 0.000 2.751 52 A HA 0.843 5.163 4.320 -0.000 0.000 0.201 52 A C -0.264 177.338 177.584 0.028 0.000 1.619 52 A CA 0.469 52.517 52.037 0.017 0.000 1.607 52 A CB -0.184 18.828 19.000 0.020 0.000 1.580 52 A HN 0.575 nan 8.150 nan 0.000 0.499 53 A N -2.709 120.136 122.820 0.043 0.000 2.435 53 A HA 0.559 4.879 4.320 -0.000 0.000 0.686 53 A C -0.314 177.319 177.584 0.083 0.000 0.138 53 A CA 0.081 52.160 52.037 0.071 0.000 0.025 53 A CB -1.340 17.703 19.000 0.072 0.000 3.974 53 A HN 2.546 nan 8.150 nan 0.000 0.548 54 A N 1.376 124.262 122.820 0.110 0.000 3.330 54 A HA 0.741 5.061 4.320 -0.000 0.000 0.256 54 A C 0.676 178.329 177.584 0.115 0.000 1.185 54 A CA 1.092 53.187 52.037 0.097 0.000 0.940 54 A CB -0.794 18.248 19.000 0.070 0.000 1.397 54 A HN 2.627 nan 8.150 nan 0.000 0.678 55 S N 0.726 116.521 115.700 0.159 0.000 2.182 55 S HA 0.274 4.744 4.470 -0.000 0.000 0.193 55 S C 0.850 175.490 174.600 0.068 0.000 1.427 55 S CA 1.189 59.477 58.200 0.146 0.000 2.227 55 S CB -0.095 63.219 63.200 0.190 0.000 0.324 55 S HN 1.126 nan 8.310 nan 0.000 0.355 56 S N -0.991 114.727 115.700 0.030 0.000 2.946 56 S HA 0.461 4.931 4.470 -0.000 0.000 0.194 56 S C 0.615 175.183 174.600 -0.054 0.000 0.773 56 S CA -0.019 58.177 58.200 -0.007 0.000 1.082 56 S CB -0.333 62.858 63.200 -0.016 0.000 1.393 56 S HN 0.863 nan 8.310 nan 0.000 0.551 57 A N 1.251 124.040 122.820 -0.051 0.000 1.970 57 A HA 0.585 4.905 4.320 -0.000 0.000 0.216 57 A C 1.402 178.946 177.584 -0.067 0.000 1.170 57 A CA 0.973 52.937 52.037 -0.121 0.000 0.645 57 A CB -0.312 18.654 19.000 -0.057 0.000 0.816 57 A HN 0.753 nan 8.150 nan 0.000 0.447 58 A N 0.561 123.370 122.820 -0.017 0.000 2.906 58 A HA 0.520 4.840 4.320 -0.000 0.000 0.289 58 A C 0.592 178.163 177.584 -0.022 0.000 1.675 58 A CA -0.054 51.978 52.037 -0.009 0.000 1.372 58 A CB -1.452 17.554 19.000 0.011 0.000 1.091 58 A HN 0.835 nan 8.150 nan 0.000 0.579 59 L N -0.307 120.894 121.223 -0.037 0.000 7.734 59 L HA -0.337 4.003 4.340 -0.000 0.000 0.095 59 L C 1.475 178.320 176.870 -0.042 0.000 1.227 59 L CA 1.262 56.080 54.840 -0.037 0.000 1.430 59 L CB -0.752 41.293 42.059 -0.023 0.000 2.866 59 L HN 0.801 nan 8.230 nan 0.000 1.178 60 K N -1.519 118.861 120.400 -0.034 0.000 1.602 60 K HA 0.045 4.365 4.320 -0.000 0.000 0.104 60 K C 0.510 177.095 176.600 -0.025 0.000 2.223 60 K CA 1.305 57.573 56.287 -0.033 0.000 1.027 60 K CB 0.031 32.504 32.500 -0.045 0.000 2.408 60 K HN 1.785 nan 8.250 nan 0.000 0.369 61 S N -0.749 114.936 115.700 -0.024 0.000 2.319 61 S HA -0.123 4.346 4.470 -0.000 0.000 0.253 61 S C 1.318 175.906 174.600 -0.021 0.000 1.235 61 S CA 2.315 60.503 58.200 -0.020 0.000 1.388 61 S CB -1.999 61.191 63.200 -0.016 0.000 1.723 61 S HN 1.758 nan 8.310 nan 0.000 0.611 62 G N 1.160 109.944 108.800 -0.026 0.000 3.110 62 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.205 62 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.205 62 G C -0.254 174.628 174.900 -0.030 0.000 1.019 62 G CA 0.059 45.143 45.100 -0.027 0.000 0.826 62 G HN 0.857 nan 8.290 nan 0.000 0.481 63 N N 0.886 119.569 118.700 -0.029 0.000 2.445 63 N HA 0.547 5.287 4.740 -0.000 0.000 0.264 63 N C 1.081 176.568 175.510 -0.038 0.000 1.227 63 N CA 0.374 53.406 53.050 -0.031 0.000 0.963 63 N CB 0.770 39.242 38.487 -0.026 0.000 1.188 63 N HN 0.318 nan 8.380 nan 0.000 0.491 64 K N -1.561 118.813 120.400 -0.042 0.000 2.765 64 K HA -0.030 4.290 4.320 -0.000 0.000 0.168 64 K C 1.075 177.642 176.600 -0.054 0.000 1.849 64 K CA 0.535 56.791 56.287 -0.051 0.000 1.350 64 K CB -0.538 31.927 32.500 -0.058 0.000 2.021 64 K HN 0.586 nan 8.250 nan 0.000 0.603 65 T N -0.870 113.653 114.554 -0.051 0.000 3.014 65 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 65 T C 0.803 175.478 174.700 -0.040 0.000 1.060 65 T CA 0.706 62.774 62.100 -0.054 0.000 1.040 65 T CB 0.129 68.965 68.868 -0.053 0.000 0.971 65 T HN 0.066 nan 8.240 nan 0.000 0.497 66 D N 1.872 122.251 120.400 -0.035 0.000 2.262 66 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 66 D C 1.717 178.002 176.300 -0.025 0.000 0.964 66 D CA 1.133 55.117 54.000 -0.028 0.000 0.875 66 D CB -0.364 40.421 40.800 -0.025 0.000 0.996 66 D HN 0.463 nan 8.370 nan 0.000 0.497 67 T N 1.416 115.954 114.554 -0.026 0.000 3.118 67 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 67 T C 1.773 176.464 174.700 -0.016 0.000 1.166 67 T CA 0.589 62.677 62.100 -0.021 0.000 1.073 67 T CB -0.260 68.594 68.868 -0.024 0.000 0.884 67 T HN 0.176 nan 8.240 nan 0.000 0.550 68 A N 2.673 125.480 122.820 -0.022 0.000 2.631 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 68 A C 2.674 180.253 177.584 -0.009 0.000 1.306 68 A CA 2.328 54.352 52.037 -0.021 0.000 1.012 68 A CB -1.637 17.345 19.000 -0.029 0.000 0.726 68 A HN 0.723 nan 8.150 nan 0.000 0.541 69 A N -1.249 121.565 122.820 -0.010 0.000 2.194 69 A HA 0.149 4.469 4.320 -0.000 0.000 0.220 69 A C 2.372 179.960 177.584 0.006 0.000 1.162 69 A CA 2.311 54.347 52.037 -0.001 0.000 0.674 69 A CB -1.151 17.846 19.000 -0.006 0.000 0.789 69 A HN 1.556 nan 8.150 nan 0.000 0.470 70 A N -0.279 122.542 122.820 0.003 0.000 1.865 70 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 70 A C 2.374 179.967 177.584 0.016 0.000 1.191 70 A CA 2.035 54.076 52.037 0.006 0.000 0.623 70 A CB -1.213 17.787 19.000 -0.000 0.000 0.826 70 A HN 1.213 nan 8.150 nan 0.000 0.444 71 V N -0.015 119.911 119.914 0.019 0.000 2.626 71 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 71 V C 2.153 178.273 176.094 0.044 0.000 1.067 71 V CA 2.512 64.832 62.300 0.035 0.000 1.081 71 V CB -1.020 30.826 31.823 0.039 0.000 0.686 71 V HN 0.484 nan 8.190 nan 0.000 0.468 72 G N -0.335 108.488 108.800 0.039 0.000 2.408 72 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 72 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 72 G C 1.618 176.541 174.900 0.039 0.000 1.150 72 G CA 0.917 46.044 45.100 0.046 0.000 0.776 72 G HN 0.572 nan 8.290 nan 0.000 0.542 73 K N 0.479 120.897 120.400 0.029 0.000 2.062 73 K HA 0.153 4.473 4.320 -0.000 0.000 0.205 73 K C 2.640 179.255 176.600 0.026 0.000 1.051 73 K CA 1.029 57.331 56.287 0.024 0.000 0.941 73 K CB -0.268 32.242 32.500 0.017 0.000 0.719 73 K HN 0.173 nan 8.250 nan 0.000 0.440 74 A N 0.587 123.424 122.820 0.028 0.000 2.225 74 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 74 A C 1.745 179.351 177.584 0.037 0.000 1.164 74 A CA 0.928 52.983 52.037 0.030 0.000 0.710 74 A CB -0.232 18.787 19.000 0.032 0.000 0.780 74 A HN 0.378 nan 8.150 nan 0.000 0.473 75 L N -2.012 119.235 121.223 0.040 0.000 2.433 75 L HA 0.436 4.776 4.340 -0.000 0.000 0.200 75 L C 2.521 179.412 176.870 0.034 0.000 1.059 75 L CA 1.464 56.330 54.840 0.043 0.000 0.835 75 L CB -0.844 41.249 42.059 0.055 0.000 1.076 75 L HN 0.189 nan 8.230 nan 0.000 0.481 76 A N 0.320 123.161 122.820 0.034 0.000 1.884 76 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 76 A C 2.340 179.937 177.584 0.021 0.000 1.197 76 A CA 2.480 54.534 52.037 0.028 0.000 0.637 76 A CB -1.364 17.654 19.000 0.029 0.000 0.827 76 A HN 0.555 nan 8.150 nan 0.000 0.450 77 A N -0.832 122.001 122.820 0.021 0.000 2.066 77 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 77 A C 2.384 179.978 177.584 0.017 0.000 1.157 77 A CA 1.666 53.713 52.037 0.017 0.000 0.670 77 A CB -0.798 18.212 19.000 0.016 0.000 0.804 77 A HN 1.049 nan 8.150 nan 0.000 0.453 78 A N 0.270 123.103 122.820 0.021 0.000 1.877 78 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 78 A C 2.496 180.091 177.584 0.018 0.000 1.186 78 A CA 1.977 54.027 52.037 0.022 0.000 0.620 78 A CB -1.092 17.926 19.000 0.030 0.000 0.822 78 A HN 1.079 nan 8.150 nan 0.000 0.443 79 A N -0.113 122.717 122.820 0.016 0.000 1.978 79 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 79 A C 2.454 180.043 177.584 0.008 0.000 1.170 79 A CA 2.135 54.178 52.037 0.010 0.000 0.636 79 A CB -1.073 17.932 19.000 0.007 0.000 0.810 79 A HN 1.256 nan 8.150 nan 0.000 0.448 80 A N 0.133 122.958 122.820 0.009 0.000 1.954 80 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 80 A C 1.449 179.037 177.584 0.006 0.000 1.199 80 A CA 1.756 53.797 52.037 0.007 0.000 0.657 80 A CB -0.559 18.446 19.000 0.009 0.000 0.823 80 A HN 0.657 nan 8.150 nan 0.000 0.463 81 E N -0.816 119.389 120.200 0.008 0.000 2.452 81 E HA 0.132 4.482 4.350 -0.000 0.000 0.293 81 E C 0.056 176.659 176.600 0.006 0.000 1.535 81 E CA -0.104 56.300 56.400 0.007 0.000 1.816 81 E CB 0.160 29.865 29.700 0.009 0.000 1.494 81 E HN 0.411 nan 8.360 nan 0.000 0.464 82 K N -1.316 119.086 120.400 0.004 0.000 2.639 82 K HA 0.053 4.373 4.320 -0.000 0.000 0.155 82 K C 0.528 177.127 176.600 -0.000 0.000 2.086 82 K CA 0.638 56.926 56.287 0.002 0.000 1.353 82 K CB 0.455 32.956 32.500 0.002 0.000 2.331 82 K HN 0.307 nan 8.250 nan 0.000 0.554 83 G N 2.796 111.596 108.800 0.000 0.000 2.643 83 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 83 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 83 G C -0.655 174.243 174.900 -0.004 0.000 1.120 83 G CA -0.122 44.977 45.100 -0.001 0.000 1.165 83 G HN 0.038 nan 8.290 nan 0.000 0.540 84 I N 0.584 121.151 120.570 -0.005 0.000 2.377 84 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 84 I C 1.150 177.260 176.117 -0.011 0.000 0.987 84 I CA -0.677 60.617 61.300 -0.010 0.000 1.185 84 I CB 1.770 39.763 38.000 -0.012 0.000 1.341 84 I HN 0.370 nan 8.210 nan 0.000 0.455 85 K N 4.040 124.431 120.400 -0.015 0.000 2.161 85 K HA 0.234 4.554 4.320 -0.000 0.000 0.205 85 K C -0.007 176.578 176.600 -0.024 0.000 1.035 85 K CA 0.450 56.728 56.287 -0.015 0.000 0.970 85 K CB 0.428 32.921 32.500 -0.012 0.000 0.866 85 K HN 0.494 nan 8.250 nan 0.000 0.461 86 Q N 1.940 121.720 119.800 -0.034 0.000 2.314 86 Q HA 0.335 4.675 4.340 -0.000 0.000 0.259 86 Q C -0.865 175.089 176.000 -0.076 0.000 0.951 86 Q CA -0.444 55.327 55.803 -0.052 0.000 0.909 86 Q CB 2.133 30.844 28.738 -0.046 0.000 1.236 86 Q HN 0.073 nan 8.270 nan 0.000 0.444 87 V N 1.290 121.136 119.914 -0.113 0.000 3.158 87 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 87 V C -0.465 175.449 176.094 -0.300 0.000 1.181 87 V CA -0.871 61.338 62.300 -0.153 0.000 1.054 87 V CB 2.649 34.405 31.823 -0.113 0.000 1.085 87 V HN 0.496 nan 8.190 nan 0.000 0.446 88 V N 0.670 120.369 119.914 -0.359 0.000 2.777 88 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 88 V C -0.917 174.869 176.094 -0.515 0.000 1.112 88 V CA -0.683 61.192 62.300 -0.708 0.000 0.917 88 V CB 1.634 33.165 31.823 -0.487 0.000 1.018 88 V HN 0.723 nan 8.190 nan 0.000 0.426 89 F N 2.513 122.474 119.950 0.018 0.000 2.516 89 F HA 0.390 4.917 4.527 -0.000 0.000 0.351 89 F C 0.670 176.487 175.800 0.029 0.000 1.208 89 F CA -1.556 56.466 58.000 0.036 0.000 1.073 89 F CB -0.482 38.536 39.000 0.030 0.000 1.203 89 F HN 0.688 nan 8.300 nan 0.000 0.602 90 D N 4.914 125.446 120.400 0.219 0.000 2.622 90 D HA 0.071 4.711 4.640 -0.000 0.000 0.262 90 D C 0.647 177.036 176.300 0.148 0.000 1.189 90 D CA -0.616 53.486 54.000 0.169 0.000 0.985 90 D CB 0.506 41.358 40.800 0.087 0.000 0.994 90 D HN 0.509 nan 8.370 nan 0.000 0.513 91 R N 0.562 121.171 120.500 0.182 0.000 3.151 91 R HA 0.292 4.632 4.340 -0.000 0.000 0.283 91 R C 0.155 176.480 176.300 0.041 0.000 1.140 91 R CA 0.314 56.519 56.100 0.175 0.000 1.162 91 R CB -0.800 29.635 30.300 0.225 0.000 1.121 91 R HN 0.237 nan 8.270 nan 0.000 0.552 92 G N -1.127 107.618 108.800 -0.092 0.000 3.356 92 G HA2 0.219 4.179 3.960 -0.000 0.000 0.178 92 G HA3 0.219 4.179 3.960 -0.000 0.000 0.178 92 G C 0.690 175.429 174.900 -0.268 0.000 1.175 92 G CA 0.073 44.973 45.100 -0.335 0.000 0.840 92 G HN 0.540 nan 8.290 nan 0.000 0.658 93 S N -0.260 115.195 115.700 -0.408 0.000 2.359 93 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 93 S C 0.908 175.548 174.600 0.067 0.000 1.035 93 S CA 0.756 58.883 58.200 -0.123 0.000 1.018 93 S CB -0.829 62.324 63.200 -0.079 0.000 0.876 93 S HN 0.411 nan 8.310 nan 0.000 0.448 94 Y N 3.068 123.405 120.300 0.062 0.000 2.619 94 Y HA -0.146 4.404 4.550 -0.000 0.000 0.423 94 Y C 0.713 176.669 175.900 0.094 0.000 1.360 94 Y CA -0.274 57.866 58.100 0.068 0.000 1.828 94 Y CB -1.041 37.468 38.460 0.080 0.000 1.236 94 Y HN 0.192 nan 8.280 nan 0.000 0.451 95 K N 4.281 124.819 120.400 0.230 0.000 2.978 95 K HA -0.121 4.199 4.320 -0.000 0.000 0.261 95 K C -0.039 176.711 176.600 0.250 0.000 1.181 95 K CA -0.056 56.346 56.287 0.192 0.000 1.164 95 K CB -0.649 31.929 32.500 0.130 0.000 1.331 95 K HN 0.615 nan 8.250 nan 0.000 0.266 96 Y N -0.265 120.100 120.300 0.108 0.000 3.007 96 Y HA -0.387 4.163 4.550 -0.000 0.000 0.212 96 Y C 0.467 176.413 175.900 0.077 0.000 1.180 96 Y CA 0.783 58.926 58.100 0.071 0.000 1.076 96 Y CB -1.562 36.900 38.460 0.003 0.000 1.254 96 Y HN 0.535 nan 8.280 nan 0.000 0.534 97 H N -0.952 118.056 119.070 -0.103 0.000 2.849 97 H HA 0.456 5.012 4.556 -0.000 0.000 0.178 97 H C 1.647 176.837 175.328 -0.230 0.000 1.509 97 H CA 1.060 57.026 56.048 -0.135 0.000 1.586 97 H CB -0.078 29.646 29.762 -0.064 0.000 1.446 97 H HN 0.201 nan 8.280 nan 0.000 0.793 98 G N -0.782 107.748 108.800 -0.450 0.000 2.508 98 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.212 98 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.212 98 G C 1.483 176.314 174.900 -0.115 0.000 1.206 98 G CA 0.575 45.490 45.100 -0.309 0.000 0.822 98 G HN 0.638 nan 8.290 nan 0.000 0.550 99 R N 0.090 120.594 120.500 0.007 0.000 2.159 99 R HA -0.151 4.189 4.340 -0.000 0.000 0.249 99 R C 2.286 178.553 176.300 -0.056 0.000 1.136 99 R CA 2.221 58.303 56.100 -0.030 0.000 0.951 99 R CB -1.258 29.017 30.300 -0.042 0.000 0.876 99 R HN 0.286 nan 8.270 nan 0.000 0.440 100 V N 0.809 120.691 119.914 -0.054 0.000 2.488 100 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 100 V C 2.482 178.528 176.094 -0.081 0.000 1.046 100 V CA 1.857 64.142 62.300 -0.024 0.000 1.053 100 V CB -0.437 31.422 31.823 0.060 0.000 0.679 100 V HN 0.511 nan 8.190 nan 0.000 0.458 101 K N 0.015 120.257 120.400 -0.265 0.000 2.160 101 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 101 K C 1.988 178.490 176.600 -0.165 0.000 1.047 101 K CA 1.518 57.549 56.287 -0.427 0.000 0.930 101 K CB -0.462 31.697 32.500 -0.569 0.000 0.720 101 K HN 0.609 nan 8.250 nan 0.000 0.450 102 A N 1.835 124.585 122.820 -0.115 0.000 1.862 102 A HA -0.274 4.046 4.320 -0.000 0.000 0.214 102 A C 2.022 179.600 177.584 -0.010 0.000 1.228 102 A CA 1.965 53.969 52.037 -0.056 0.000 0.665 102 A CB -1.255 17.719 19.000 -0.044 0.000 0.845 102 A HN 0.443 nan 8.150 nan 0.000 0.459 103 L N -1.055 120.176 121.223 0.012 0.000 2.119 103 L HA -0.364 3.976 4.340 -0.000 0.000 0.226 103 L C 2.696 179.610 176.870 0.073 0.000 1.093 103 L CA 2.271 57.141 54.840 0.050 0.000 0.806 103 L CB -0.560 41.545 42.059 0.077 0.000 0.902 103 L HN 0.596 nan 8.230 nan 0.000 0.444 104 A N -0.137 122.738 122.820 0.091 0.000 2.037 104 A HA -0.293 4.027 4.320 -0.000 0.000 0.200 104 A C 1.783 179.429 177.584 0.103 0.000 1.230 104 A CA 1.894 54.020 52.037 0.149 0.000 0.695 104 A CB -1.226 17.908 19.000 0.223 0.000 0.883 104 A HN 0.588 nan 8.150 nan 0.000 0.502 105 D N 0.128 120.571 120.400 0.073 0.000 2.248 105 D HA -0.321 4.319 4.640 -0.000 0.000 0.189 105 D C 2.111 178.436 176.300 0.041 0.000 1.011 105 D CA 2.135 56.166 54.000 0.051 0.000 0.868 105 D CB -1.000 39.806 40.800 0.009 0.000 0.931 105 D HN 0.514 nan 8.370 nan 0.000 0.449 106 A N 1.468 124.305 122.820 0.029 0.000 1.870 106 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 106 A C 2.457 180.063 177.584 0.036 0.000 1.224 106 A CA 3.505 55.557 52.037 0.026 0.000 0.650 106 A CB -1.107 17.906 19.000 0.022 0.000 0.836 106 A HN 0.351 nan 8.150 nan 0.000 0.454 107 A N -1.341 121.509 122.820 0.050 0.000 1.897 107 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 107 A C 2.073 179.691 177.584 0.056 0.000 1.181 107 A CA 1.721 53.789 52.037 0.052 0.000 0.620 107 A CB -0.370 18.668 19.000 0.063 0.000 0.821 107 A HN 0.409 nan 8.150 nan 0.000 0.443 108 R N 0.479 121.024 120.500 0.076 0.000 2.421 108 R HA -0.121 4.219 4.340 -0.000 0.000 0.208 108 R C 1.365 177.701 176.300 0.060 0.000 1.103 108 R CA 1.526 57.676 56.100 0.084 0.000 1.065 108 R CB -0.284 30.089 30.300 0.123 0.000 0.839 108 R HN 0.863 nan 8.270 nan 0.000 0.480 109 E N -5.060 115.167 120.200 0.045 0.000 2.661 109 E HA 0.060 4.410 4.350 -0.000 0.000 0.202 109 E C 1.539 178.155 176.600 0.026 0.000 0.911 109 E CA 0.409 56.829 56.400 0.033 0.000 1.581 109 E CB -0.503 29.215 29.700 0.029 0.000 1.667 109 E HN 0.139 nan 8.360 nan 0.000 0.911 110 G N 1.895 110.711 108.800 0.027 0.000 2.534 110 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 110 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 110 G C 0.876 175.788 174.900 0.021 0.000 1.128 110 G CA 0.481 45.594 45.100 0.022 0.000 0.784 110 G HN 0.321 nan 8.290 nan 0.000 0.542 111 G N 0.000 108.814 108.800 0.023 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 111 G CA 0.000 45.111 45.100 0.018 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925