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 1yi2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.265 114.432 115.700 -0.004 0.000 2.548 2 S HA 0.401 4.871 4.470 -0.000 0.000 0.215 2 S C 0.563 175.161 174.600 -0.004 0.000 0.976 2 S CA 0.696 58.894 58.200 -0.004 0.000 0.908 2 S CB -0.242 62.956 63.200 -0.005 0.000 0.781 2 S HN 0.808 nan 8.310 nan 0.000 0.519 3 S N 0.408 116.106 115.700 -0.004 0.000 2.570 3 S HA 0.570 5.040 4.470 -0.000 0.000 0.270 3 S C -0.797 173.802 174.600 -0.002 0.000 1.149 3 S CA -0.845 57.352 58.200 -0.004 0.000 0.837 3 S CB 1.252 64.448 63.200 -0.007 0.000 1.124 3 S HN 0.081 nan 8.310 nan 0.000 0.465 4 N N 0.273 118.974 118.700 0.001 0.000 2.338 4 N HA 0.315 5.055 4.740 -0.000 0.000 0.251 4 N C 0.443 175.961 175.510 0.013 0.000 1.199 4 N CA 0.114 53.169 53.050 0.007 0.000 0.879 4 N CB 0.363 38.855 38.487 0.008 0.000 1.159 4 N HN 0.923 nan 8.380 nan 0.000 0.514 5 G N 0.434 109.235 108.800 0.001 0.000 2.634 5 G HA2 0.159 4.119 3.960 -0.000 0.000 0.255 5 G HA3 0.159 4.119 3.960 -0.000 0.000 0.255 5 G C -1.302 173.588 174.900 -0.017 0.000 1.205 5 G CA -0.828 44.268 45.100 -0.006 0.000 0.884 5 G HN 0.123 nan 8.290 nan 0.000 0.549 6 P HA -0.048 nan 4.420 nan 0.000 0.216 6 P C 1.491 178.657 177.300 -0.224 0.000 1.150 6 P CA 0.860 63.848 63.100 -0.188 0.000 0.837 6 P CB 0.120 31.670 31.700 -0.251 0.000 0.786 7 L N -0.936 120.202 121.223 -0.143 0.000 2.627 7 L HA 0.114 4.454 4.340 -0.000 0.000 0.232 7 L C 1.100 177.925 176.870 -0.075 0.000 1.150 7 L CA -0.162 54.605 54.840 -0.120 0.000 0.917 7 L CB -0.714 41.286 42.059 -0.099 0.000 1.104 7 L HN 0.039 nan 8.230 nan 0.000 0.445 8 E N 1.960 122.126 120.200 -0.056 0.000 2.366 8 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 8 E C 0.899 177.481 176.600 -0.029 0.000 1.015 8 E CA 0.783 57.163 56.400 -0.032 0.000 0.906 8 E CB 0.885 30.575 29.700 -0.017 0.000 0.979 8 E HN 0.385 nan 8.360 nan 0.000 0.443 9 G N 3.928 112.713 108.800 -0.025 0.000 2.221 9 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 9 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 9 G C 0.591 175.476 174.900 -0.025 0.000 1.041 9 G CA 0.861 45.949 45.100 -0.020 0.000 0.807 9 G HN 0.682 nan 8.290 nan 0.000 0.502 10 T N -3.145 111.387 114.554 -0.036 0.000 3.085 10 T HA 0.327 4.677 4.350 -0.000 0.000 0.264 10 T C 1.738 176.417 174.700 -0.035 0.000 1.019 10 T CA 0.698 62.773 62.100 -0.042 0.000 0.910 10 T CB 0.343 69.169 68.868 -0.069 0.000 1.059 10 T HN 0.379 nan 8.240 nan 0.000 0.542 11 R N 1.389 121.872 120.500 -0.028 0.000 2.119 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.246 11 R C 2.237 178.526 176.300 -0.018 0.000 1.146 11 R CA 2.240 58.327 56.100 -0.022 0.000 0.962 11 R CB -1.062 29.228 30.300 -0.017 0.000 0.863 11 R HN 0.539 nan 8.270 nan 0.000 0.442 12 G N 1.352 110.143 108.800 -0.014 0.000 2.496 12 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 12 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 12 G C 1.282 176.177 174.900 -0.009 0.000 1.234 12 G CA 0.947 46.042 45.100 -0.009 0.000 0.807 12 G HN 0.497 nan 8.290 nan 0.000 0.543 13 K N 0.208 120.603 120.400 -0.009 0.000 2.218 13 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 13 K C 1.699 178.289 176.600 -0.017 0.000 1.046 13 K CA 1.120 57.404 56.287 -0.005 0.000 0.933 13 K CB -0.331 32.170 32.500 0.001 0.000 0.728 13 K HN 0.341 nan 8.250 nan 0.000 0.454 14 L N 0.768 121.972 121.223 -0.032 0.000 2.791 14 L HA 0.253 4.593 4.340 -0.000 0.000 0.239 14 L C 0.107 176.959 176.870 -0.029 0.000 1.203 14 L CA -0.355 54.458 54.840 -0.045 0.000 1.002 14 L CB 0.173 42.188 42.059 -0.074 0.000 1.295 14 L HN 0.171 nan 8.230 nan 0.000 0.504 15 K N 0.572 120.962 120.400 -0.016 0.000 2.375 15 K HA 0.350 4.670 4.320 -0.000 0.000 0.249 15 K C -0.743 175.855 176.600 -0.002 0.000 0.942 15 K CA -0.623 55.657 56.287 -0.010 0.000 0.806 15 K CB 2.097 34.591 32.500 -0.011 0.000 1.227 15 K HN -0.005 nan 8.250 nan 0.000 0.430 16 N N 1.789 120.489 118.700 0.000 0.000 2.509 16 N HA 0.141 4.881 4.740 -0.000 0.000 0.287 16 N C -1.102 174.410 175.510 0.003 0.000 1.121 16 N CA -0.607 52.445 53.050 0.004 0.000 0.977 16 N CB 1.011 39.501 38.487 0.006 0.000 1.167 16 N HN 0.249 nan 8.380 nan 0.000 0.476 17 K N 2.155 122.558 120.400 0.004 0.000 2.326 17 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 17 K C -1.685 174.916 176.600 0.003 0.000 1.018 17 K CA -1.459 54.830 56.287 0.003 0.000 0.962 17 K CB 0.672 33.174 32.500 0.004 0.000 0.953 17 K HN 0.293 nan 8.250 nan 0.000 0.475 18 P HA -0.249 nan 4.420 nan 0.000 0.219 18 P C 0.353 177.654 177.300 0.002 0.000 1.153 18 P CA 1.559 64.660 63.100 0.001 0.000 0.865 18 P CB 0.221 31.922 31.700 0.001 0.000 0.788 19 R N -1.193 119.309 120.500 0.003 0.000 2.275 19 R HA -0.004 4.336 4.340 -0.000 0.000 0.199 19 R C 0.829 177.131 176.300 0.004 0.000 0.989 19 R CA 0.744 56.846 56.100 0.003 0.000 1.016 19 R CB -0.162 30.140 30.300 0.003 0.000 0.918 19 R HN 0.268 nan 8.270 nan 0.000 0.473 20 D N 0.289 120.692 120.400 0.005 0.000 2.340 20 D HA -0.021 4.619 4.640 -0.000 0.000 0.217 20 D C 0.441 176.744 176.300 0.006 0.000 1.081 20 D CA 0.025 54.029 54.000 0.007 0.000 0.842 20 D CB 0.296 41.101 40.800 0.009 0.000 0.934 20 D HN 0.053 nan 8.370 nan 0.000 0.511 21 R N 1.088 121.591 120.500 0.005 0.000 2.784 21 R HA 0.284 4.624 4.340 -0.000 0.000 0.266 21 R C 0.586 176.888 176.300 0.004 0.000 1.044 21 R CA 0.913 57.015 56.100 0.004 0.000 1.151 21 R CB 0.301 30.602 30.300 0.002 0.000 1.037 21 R HN 0.191 nan 8.270 nan 0.000 0.478 22 G N 1.104 109.906 108.800 0.004 0.000 2.758 22 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 22 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 22 G C -0.635 174.267 174.900 0.004 0.000 1.389 22 G CA -0.357 44.745 45.100 0.003 0.000 0.845 22 G HN 0.684 nan 8.290 nan 0.000 0.572 23 T N 1.763 116.319 114.554 0.004 0.000 2.830 23 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 23 T C 1.135 175.836 174.700 0.002 0.000 1.024 23 T CA 0.996 63.098 62.100 0.003 0.000 1.144 23 T CB 0.268 69.138 68.868 0.003 0.000 1.035 23 T HN 0.998 nan 8.240 nan 0.000 0.507 24 S N 4.233 119.932 115.700 -0.001 0.000 2.610 24 S HA 0.364 4.833 4.470 -0.000 0.000 0.273 24 S C -1.995 172.603 174.600 -0.004 0.000 1.274 24 S CA -1.204 56.994 58.200 -0.003 0.000 1.023 24 S CB 0.476 63.670 63.200 -0.010 0.000 0.962 24 S HN 0.507 nan 8.310 nan 0.000 0.523 25 P HA 0.172 nan 4.420 nan 0.000 0.264 25 P C -1.999 175.299 177.300 -0.003 0.000 1.193 25 P CA -0.913 62.186 63.100 -0.001 0.000 0.763 25 P CB -0.000 31.701 31.700 0.001 0.000 0.810 26 P HA -0.150 nan 4.420 nan 0.000 0.223 26 P C 1.521 178.820 177.300 -0.001 0.000 1.151 26 P CA 0.734 63.833 63.100 -0.002 0.000 0.787 26 P CB 0.153 31.853 31.700 -0.000 0.000 0.788 27 Q N 1.463 121.261 119.800 -0.003 0.000 2.029 27 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 27 Q C 2.234 178.231 176.000 -0.006 0.000 0.999 27 Q CA 2.215 58.015 55.803 -0.006 0.000 0.857 27 Q CB -0.570 28.164 28.738 -0.007 0.000 0.926 27 Q HN 0.248 nan 8.270 nan 0.000 0.415 28 R N -0.732 119.770 120.500 0.003 0.000 2.280 28 R HA 0.115 4.455 4.340 -0.000 0.000 0.207 28 R C 1.669 177.988 176.300 0.033 0.000 1.043 28 R CA 0.964 57.075 56.100 0.019 0.000 1.006 28 R CB -0.285 30.035 30.300 0.033 0.000 0.885 28 R HN 0.228 nan 8.270 nan 0.000 0.467 29 A N 1.018 123.848 122.820 0.016 0.000 2.169 29 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 29 A C 1.610 179.227 177.584 0.055 0.000 1.153 29 A CA 0.397 52.449 52.037 0.025 0.000 0.756 29 A CB 0.381 19.381 19.000 0.000 0.000 0.813 29 A HN 0.184 nan 8.150 nan 0.000 0.471 30 V N -0.413 119.521 119.914 0.035 0.000 3.477 30 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 30 V C 0.537 176.633 176.094 0.003 0.000 1.433 30 V CA -0.021 62.299 62.300 0.033 0.000 1.052 30 V CB -0.285 31.544 31.823 0.010 0.000 0.895 30 V HN 0.478 nan 8.190 nan 0.000 0.438 31 E N 2.164 122.337 120.200 -0.045 0.000 2.492 31 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 31 E C -0.025 176.404 176.600 -0.286 0.000 1.047 31 E CA 0.702 56.964 56.400 -0.230 0.000 0.968 31 E CB 0.340 29.826 29.700 -0.357 0.000 0.960 31 E HN 0.332 nan 8.360 nan 0.000 0.452 32 E N 2.827 122.784 120.200 -0.404 0.000 2.176 32 E HA 0.292 4.642 4.350 -0.000 0.000 0.267 32 E C -0.854 175.473 176.600 -0.455 0.000 0.893 32 E CA -0.466 55.819 56.400 -0.190 0.000 0.761 32 E CB 0.816 30.489 29.700 -0.045 0.000 1.133 32 E HN 0.337 nan 8.360 nan 0.000 0.409 33 F N 0.810 120.797 119.950 0.061 0.000 2.523 33 F HA 0.366 4.893 4.527 -0.000 0.000 0.329 33 F C 0.706 176.556 175.800 0.084 0.000 1.061 33 F CA -0.803 57.149 58.000 -0.080 0.000 0.967 33 F CB 1.425 40.174 39.000 -0.420 0.000 1.218 33 F HN 0.115 nan 8.300 nan 0.000 0.480 34 D N 0.185 120.718 120.400 0.221 0.000 2.252 34 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 34 D C -1.115 175.259 176.300 0.123 0.000 1.009 34 D CA -0.524 53.568 54.000 0.154 0.000 0.870 34 D CB 1.479 42.331 40.800 0.087 0.000 1.251 34 D HN 0.360 nan 8.370 nan 0.000 0.460 35 D N 0.041 120.503 120.400 0.105 0.000 2.571 35 D HA 0.287 4.927 4.640 -0.000 0.000 0.231 35 D C 1.580 177.902 176.300 0.035 0.000 1.133 35 D CA 1.156 55.196 54.000 0.067 0.000 0.862 35 D CB 0.509 41.340 40.800 0.051 0.000 1.179 35 D HN 0.692 nan 8.370 nan 0.000 0.474 36 G N 1.864 110.670 108.800 0.010 0.000 2.268 36 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.240 36 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.240 36 G C 0.251 175.139 174.900 -0.021 0.000 1.010 36 G CA -0.105 44.990 45.100 -0.007 0.000 0.618 36 G HN 0.553 nan 8.290 nan 0.000 0.516 37 E N 1.465 121.659 120.200 -0.011 0.000 2.384 37 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 37 E C 0.093 176.633 176.600 -0.100 0.000 1.012 37 E CA -0.079 56.306 56.400 -0.025 0.000 0.901 37 E CB 0.519 30.244 29.700 0.042 0.000 0.967 37 E HN 0.065 nan 8.360 nan 0.000 0.435 38 K N 2.298 122.627 120.400 -0.119 0.000 2.297 38 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 38 K C -0.281 176.147 176.600 -0.287 0.000 1.053 38 K CA -0.291 55.883 56.287 -0.188 0.000 0.940 38 K CB 1.037 33.434 32.500 -0.172 0.000 1.019 38 K HN 0.359 nan 8.250 nan 0.000 0.475 39 V N -0.038 119.662 119.914 -0.357 0.000 2.789 39 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 39 V C -0.542 175.338 176.094 -0.356 0.000 1.073 39 V CA -1.093 60.944 62.300 -0.438 0.000 0.921 39 V CB 1.529 32.978 31.823 -0.623 0.000 1.009 39 V HN 0.748 nan 8.190 nan 0.000 0.426 40 H N 3.230 122.212 119.070 -0.146 0.000 2.527 40 H HA 0.650 5.206 4.556 -0.000 0.000 0.321 40 H C -0.863 174.419 175.328 -0.076 0.000 1.087 40 H CA -0.440 55.557 56.048 -0.085 0.000 1.337 40 H CB 1.647 31.392 29.762 -0.028 0.000 1.440 40 H HN 0.522 nan 8.280 nan 0.000 0.490 41 L N 3.845 125.102 121.223 0.057 0.000 2.264 41 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 41 L C -0.301 176.736 176.870 0.278 0.000 1.044 41 L CA -0.222 54.635 54.840 0.027 0.000 0.807 41 L CB 0.799 42.619 42.059 -0.399 0.000 1.192 41 L HN 0.512 nan 8.230 nan 0.000 0.425 42 K N 4.177 124.844 120.400 0.446 0.000 2.651 42 K HA 0.454 4.774 4.320 -0.000 0.000 0.259 42 K C -1.069 175.740 176.600 0.348 0.000 1.017 42 K CA -0.279 56.235 56.287 0.378 0.000 0.897 42 K CB 0.716 33.335 32.500 0.199 0.000 1.262 42 K HN 0.417 nan 8.250 nan 0.000 0.460 43 I N 2.728 123.389 120.570 0.152 0.000 2.710 43 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 43 I C 0.365 176.595 176.117 0.188 0.000 1.181 43 I CA 0.343 61.618 61.300 -0.042 0.000 1.430 43 I CB 0.462 38.188 38.000 -0.456 0.000 1.367 43 I HN 0.615 nan 8.210 nan 0.000 0.577 44 D N 8.924 129.589 120.400 0.442 0.000 2.313 44 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 44 D C -1.746 174.633 176.300 0.132 0.000 1.142 44 D CA -2.215 51.898 54.000 0.187 0.000 0.847 44 D CB 1.788 42.625 40.800 0.062 0.000 1.082 44 D HN 0.163 nan 8.370 nan 0.000 0.480 45 P HA -0.119 nan 4.420 nan 0.000 0.217 45 P C 0.934 178.252 177.300 0.029 0.000 1.148 45 P CA 1.048 64.162 63.100 0.024 0.000 0.834 45 P CB 0.369 32.076 31.700 0.011 0.000 0.783 46 S N -1.693 114.029 115.700 0.035 0.000 2.496 46 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 46 S C 0.794 175.415 174.600 0.035 0.000 0.996 46 S CA 0.286 58.502 58.200 0.025 0.000 0.927 46 S CB -0.094 63.115 63.200 0.015 0.000 0.774 46 S HN -0.072 nan 8.310 nan 0.000 0.524 47 V N 3.678 123.633 119.914 0.068 0.000 2.304 47 V HA 0.216 4.336 4.120 -0.000 0.000 0.269 47 V C -1.777 174.406 176.094 0.148 0.000 1.036 47 V CA -1.653 60.697 62.300 0.083 0.000 0.840 47 V CB 1.044 32.863 31.823 -0.006 0.000 1.036 47 V HN 0.106 nan 8.190 nan 0.000 0.466 48 P HA -0.096 nan 4.420 nan 0.000 0.213 48 P C 0.466 177.801 177.300 0.060 0.000 1.170 48 P CA 1.216 64.344 63.100 0.047 0.000 0.898 48 P CB 0.177 31.894 31.700 0.028 0.000 0.787 49 N N -1.272 117.485 118.700 0.095 0.000 2.379 49 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 49 N C 1.263 176.892 175.510 0.198 0.000 1.254 49 N CA 0.736 53.847 53.050 0.102 0.000 0.958 49 N CB -0.186 38.349 38.487 0.080 0.000 1.208 49 N HN 0.175 nan 8.380 nan 0.000 0.532 50 G N -0.063 108.825 108.800 0.147 0.000 2.166 50 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 50 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 50 G C 0.251 175.237 174.900 0.144 0.000 0.986 50 G CA 0.299 45.526 45.100 0.210 0.000 0.683 50 G HN 0.549 nan 8.290 nan 0.000 0.527 51 R N -0.865 119.567 120.500 -0.114 0.000 2.652 51 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 51 R C 0.606 176.820 176.300 -0.143 0.000 1.129 51 R CA 0.381 56.209 56.100 -0.454 0.000 1.200 51 R CB 0.265 30.251 30.300 -0.523 0.000 1.146 51 R HN 0.475 nan 8.270 nan 0.000 0.581 52 F N -2.926 116.984 119.950 -0.066 0.000 2.691 52 F HA 0.340 4.867 4.527 -0.000 0.000 0.334 52 F C 0.039 175.894 175.800 0.092 0.000 1.107 52 F CA -1.447 56.604 58.000 0.084 0.000 0.991 52 F CB 0.304 39.403 39.000 0.165 0.000 1.400 52 F HN 0.271 nan 8.300 nan 0.000 0.503 53 H N 2.352 121.660 119.070 0.397 0.000 2.975 53 H HA 0.171 4.727 4.556 -0.000 0.000 0.303 53 H C -1.938 173.432 175.328 0.070 0.000 1.023 53 H CA -1.452 54.651 56.048 0.092 0.000 1.473 53 H CB 1.470 31.184 29.762 -0.081 0.000 1.498 53 H HN 0.297 nan 8.280 nan 0.000 0.549 54 P HA -0.198 nan 4.420 nan 0.000 0.218 54 P C 1.583 178.946 177.300 0.105 0.000 1.150 54 P CA 1.466 64.543 63.100 -0.039 0.000 0.841 54 P CB 0.065 31.661 31.700 -0.173 0.000 0.784 55 R N -1.405 119.179 120.500 0.141 0.000 2.139 55 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 55 R C 1.347 177.601 176.300 -0.077 0.000 1.145 55 R CA 1.331 57.380 56.100 -0.086 0.000 0.976 55 R CB -0.549 29.498 30.300 -0.421 0.000 0.866 55 R HN 0.193 nan 8.270 nan 0.000 0.449 56 F N 0.316 120.418 119.950 0.254 0.000 2.797 56 F HA 0.125 4.652 4.527 0.000 0.000 0.302 56 F C 0.344 176.238 175.800 0.157 0.000 1.130 56 F CA -0.646 57.429 58.000 0.125 0.000 1.387 56 F CB -0.449 38.543 39.000 -0.012 0.000 1.107 56 F HN -0.183 nan 8.300 nan 0.000 0.577 57 D N -0.014 120.662 120.400 0.459 0.000 2.493 57 D HA 0.362 5.002 4.640 -0.000 0.000 0.240 57 D C 1.295 177.721 176.300 0.211 0.000 1.142 57 D CA 1.671 55.911 54.000 0.400 0.000 0.872 57 D CB 0.651 41.604 40.800 0.255 0.000 1.173 57 D HN 0.385 nan 8.370 nan 0.000 0.467 58 G N 2.442 111.339 108.800 0.163 0.000 2.232 58 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 58 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 58 G C 0.455 175.399 174.900 0.074 0.000 0.996 58 G CA -0.301 44.854 45.100 0.092 0.000 0.626 58 G HN 0.511 nan 8.290 nan 0.000 0.509 59 Q N 0.669 120.507 119.800 0.063 0.000 2.492 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.238 59 Q C -0.314 175.694 176.000 0.013 0.000 1.045 59 Q CA 0.849 56.661 55.803 0.015 0.000 0.934 59 Q CB 0.794 29.500 28.738 -0.054 0.000 1.276 59 Q HN 0.267 nan 8.270 nan 0.000 0.521 60 T N 1.193 115.743 114.554 -0.006 0.000 2.963 60 T HA 0.509 4.859 4.350 -0.000 0.000 0.328 60 T C -0.037 174.596 174.700 -0.111 0.000 1.048 60 T CA -0.541 61.542 62.100 -0.027 0.000 1.033 60 T CB 1.103 69.991 68.868 0.033 0.000 1.010 60 T HN 0.649 nan 8.240 nan 0.000 0.469 61 G N 1.438 110.137 108.800 -0.170 0.000 2.828 61 G HA2 0.690 4.650 3.960 -0.000 0.000 0.244 61 G HA3 0.690 4.650 3.960 -0.000 0.000 0.244 61 G C -0.831 173.965 174.900 -0.173 0.000 1.365 61 G CA -0.607 44.389 45.100 -0.174 0.000 1.041 61 G HN 0.516 nan 8.290 nan 0.000 0.560 62 T N 0.228 114.692 114.554 -0.150 0.000 2.840 62 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 62 T C -0.194 174.440 174.700 -0.109 0.000 0.991 62 T CA -0.246 61.780 62.100 -0.125 0.000 0.964 62 T CB 1.658 70.474 68.868 -0.086 0.000 0.954 62 T HN 0.325 nan 8.240 nan 0.000 0.438 63 V N 4.185 124.031 119.914 -0.113 0.000 2.540 63 V HA 0.111 4.231 4.120 -0.000 0.000 0.297 63 V C 0.585 176.684 176.094 0.010 0.000 1.024 63 V CA 0.481 62.751 62.300 -0.050 0.000 1.105 63 V CB 0.359 32.160 31.823 -0.037 0.000 0.938 63 V HN 0.802 nan 8.190 nan 0.000 0.482 64 E N 4.161 124.380 120.200 0.031 0.000 4.129 64 E HA 0.460 4.810 4.350 -0.000 0.000 0.222 64 E C 0.380 177.007 176.600 0.045 0.000 1.179 64 E CA 0.474 56.891 56.400 0.027 0.000 1.334 64 E CB 1.102 30.800 29.700 -0.003 0.000 1.202 64 E HN 1.004 nan 8.360 nan 0.000 0.428 65 G N 1.856 110.705 108.800 0.081 0.000 2.592 65 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.684 65 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.684 65 G C -0.679 174.261 174.900 0.066 0.000 1.291 65 G CA -0.439 44.698 45.100 0.061 0.000 0.891 65 G HN 0.265 nan 8.290 nan 0.000 0.544 66 K N -1.450 118.946 120.400 -0.007 0.000 2.495 66 K HA 0.816 5.136 4.320 -0.000 0.000 0.268 66 K C -0.753 175.809 176.600 -0.063 0.000 1.008 66 K CA -1.075 55.165 56.287 -0.078 0.000 0.882 66 K CB 2.090 34.412 32.500 -0.296 0.000 1.443 66 K HN 0.714 nan 8.250 nan 0.000 0.447 67 Q N 0.433 120.193 119.800 -0.067 0.000 2.337 67 Q HA 0.400 4.740 4.340 -0.000 0.000 0.264 67 Q C -0.061 175.912 176.000 -0.045 0.000 1.007 67 Q CA 0.325 56.106 55.803 -0.037 0.000 0.727 67 Q CB 1.392 30.126 28.738 -0.007 0.000 1.256 67 Q HN 0.970 nan 8.270 nan 0.000 0.467 68 G N 3.397 112.168 108.800 -0.048 0.000 2.550 68 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.277 68 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.277 68 G C 0.167 175.020 174.900 -0.079 0.000 1.190 68 G CA 0.326 45.400 45.100 -0.043 0.000 0.971 68 G HN 0.699 nan 8.290 nan 0.000 0.559 69 D N 1.517 121.880 120.400 -0.063 0.000 2.346 69 D HA 0.392 5.032 4.640 -0.000 0.000 0.206 69 D C 1.657 177.878 176.300 -0.131 0.000 1.001 69 D CA 1.018 54.963 54.000 -0.093 0.000 0.871 69 D CB -0.113 40.671 40.800 -0.027 0.000 0.943 69 D HN 0.828 nan 8.370 nan 0.000 0.518 70 A N 0.232 123.020 122.820 -0.053 0.000 2.366 70 A HA 0.320 4.640 4.320 -0.000 0.000 0.249 70 A C -0.582 176.958 177.584 -0.075 0.000 1.084 70 A CA -0.080 51.973 52.037 0.027 0.000 0.794 70 A CB 0.169 19.220 19.000 0.085 0.000 1.034 70 A HN -0.015 nan 8.150 nan 0.000 0.491 71 Y N 0.041 120.390 120.300 0.080 0.000 2.453 71 Y HA 0.410 4.960 4.550 -0.000 0.000 0.326 71 Y C 0.605 176.517 175.900 0.020 0.000 1.186 71 Y CA -0.187 57.945 58.100 0.054 0.000 1.200 71 Y CB 1.576 40.066 38.460 0.051 0.000 1.247 71 Y HN 0.495 nan 8.280 nan 0.000 0.482 72 K N 2.210 122.705 120.400 0.158 0.000 2.334 72 K HA 0.486 4.806 4.320 -0.000 0.000 0.265 72 K C -1.492 175.128 176.600 0.033 0.000 1.039 72 K CA -0.499 55.828 56.287 0.066 0.000 0.920 72 K CB 1.258 33.778 32.500 0.034 0.000 1.160 72 K HN 0.316 nan 8.250 nan 0.000 0.451 73 V N 3.355 123.252 119.914 -0.028 0.000 2.370 73 V HA 0.133 4.253 4.120 -0.000 0.000 0.283 73 V C -0.299 175.712 176.094 -0.138 0.000 1.023 73 V CA -0.963 61.277 62.300 -0.101 0.000 0.857 73 V CB 1.442 33.163 31.823 -0.170 0.000 0.985 73 V HN 0.623 nan 8.190 nan 0.000 0.443 74 D N 5.327 125.653 120.400 -0.122 0.000 2.264 74 D HA 0.585 5.225 4.640 -0.000 0.000 0.250 74 D C 0.036 176.240 176.300 -0.161 0.000 1.113 74 D CA 0.183 54.105 54.000 -0.130 0.000 0.871 74 D CB 1.783 42.529 40.800 -0.090 0.000 1.167 74 D HN 0.615 nan 8.370 nan 0.000 0.447 75 I N -2.226 118.225 120.570 -0.197 0.000 3.322 75 I HA 0.681 4.851 4.170 -0.000 0.000 0.313 75 I C -1.162 174.858 176.117 -0.161 0.000 1.129 75 I CA -1.154 60.026 61.300 -0.200 0.000 0.963 75 I CB 2.147 39.969 38.000 -0.297 0.000 1.273 75 I HN -0.048 nan 8.210 nan 0.000 0.473 76 V N 2.055 121.896 119.914 -0.121 0.000 2.409 76 V HA 0.300 4.420 4.120 -0.000 0.000 0.290 76 V C -1.057 175.011 176.094 -0.044 0.000 1.017 76 V CA -0.248 62.006 62.300 -0.076 0.000 0.841 76 V CB 1.190 32.984 31.823 -0.049 0.000 1.003 76 V HN 0.725 nan 8.190 nan 0.000 0.426 77 D N 4.044 124.430 120.400 -0.023 0.000 2.365 77 D HA 0.466 5.106 4.640 -0.000 0.000 0.237 77 D C 1.088 177.411 176.300 0.038 0.000 1.190 77 D CA 1.580 55.613 54.000 0.055 0.000 0.867 77 D CB 1.323 42.205 40.800 0.137 0.000 1.050 77 D HN 0.772 nan 8.370 nan 0.000 0.491 78 G N 4.144 112.965 108.800 0.035 0.000 2.815 78 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.326 78 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.326 78 G C 0.917 175.822 174.900 0.009 0.000 1.191 78 G CA 0.553 45.666 45.100 0.021 0.000 0.965 78 G HN 0.837 nan 8.290 nan 0.000 0.564 79 G N 0.281 109.085 108.800 0.006 0.000 3.228 79 G HA2 0.484 4.444 3.960 -0.000 0.000 0.245 79 G HA3 0.484 4.444 3.960 -0.000 0.000 0.245 79 G C 0.426 175.323 174.900 -0.005 0.000 1.051 79 G CA 1.094 46.193 45.100 -0.001 0.000 0.809 79 G HN 0.693 nan 8.290 nan 0.000 0.531 80 K N 1.508 121.906 120.400 -0.003 0.000 2.185 80 K HA 0.340 4.660 4.320 -0.000 0.000 0.269 80 K C -0.477 176.107 176.600 -0.027 0.000 0.987 80 K CA -0.428 55.853 56.287 -0.009 0.000 0.865 80 K CB 1.096 33.598 32.500 0.002 0.000 1.090 80 K HN 0.089 nan 8.250 nan 0.000 0.450 81 E N 3.499 123.678 120.200 -0.035 0.000 2.316 81 E HA 0.107 4.457 4.350 -0.000 0.000 0.275 81 E C -0.803 175.754 176.600 -0.071 0.000 1.029 81 E CA 0.192 56.559 56.400 -0.056 0.000 0.871 81 E CB 1.140 30.812 29.700 -0.046 0.000 1.022 81 E HN 0.342 nan 8.360 nan 0.000 0.418 82 K N 1.402 121.730 120.400 -0.119 0.000 2.482 82 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 82 K C -1.036 175.459 176.600 -0.175 0.000 0.969 82 K CA -0.773 55.427 56.287 -0.145 0.000 0.842 82 K CB 2.357 34.729 32.500 -0.214 0.000 1.359 82 K HN 0.276 nan 8.250 nan 0.000 0.441 83 T N 1.888 116.358 114.554 -0.139 0.000 2.792 83 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 83 T C -0.323 174.301 174.700 -0.126 0.000 0.990 83 T CA -0.554 61.474 62.100 -0.120 0.000 0.960 83 T CB 0.455 69.286 68.868 -0.062 0.000 0.939 83 T HN 0.309 nan 8.240 nan 0.000 0.439 84 I N 3.964 124.442 120.570 -0.154 0.000 2.404 84 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 84 I C -0.317 175.792 176.117 -0.013 0.000 0.992 84 I CA -1.071 60.161 61.300 -0.113 0.000 1.149 84 I CB 1.512 39.355 38.000 -0.263 0.000 1.315 84 I HN 0.355 nan 8.210 nan 0.000 0.446 85 I N 7.173 127.780 120.570 0.063 0.000 2.312 85 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 85 I C -0.086 176.132 176.117 0.168 0.000 1.031 85 I CA -0.159 61.201 61.300 0.099 0.000 1.293 85 I CB 1.033 39.089 38.000 0.093 0.000 1.403 85 I HN 0.247 nan 8.210 nan 0.000 0.484 86 V N 6.469 126.500 119.914 0.196 0.000 2.969 86 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 86 V C -0.115 176.176 176.094 0.327 0.000 1.192 86 V CA -0.415 62.059 62.300 0.290 0.000 0.962 86 V CB 2.608 34.631 31.823 0.333 0.000 1.045 86 V HN 0.906 nan 8.190 nan 0.000 0.428 87 T N 3.298 118.069 114.554 0.361 0.000 2.913 87 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 87 T C 1.399 176.306 174.700 0.346 0.000 1.008 87 T CA 0.188 62.498 62.100 0.350 0.000 1.067 87 T CB 1.603 70.627 68.868 0.261 0.000 0.996 87 T HN 1.623 nan 8.240 nan 0.000 0.513 88 A N 2.025 125.081 122.820 0.393 0.000 1.958 88 A HA -0.017 4.303 4.320 -0.000 0.000 0.221 88 A C 2.662 180.355 177.584 0.182 0.000 1.178 88 A CA 2.274 54.526 52.037 0.359 0.000 0.642 88 A CB -1.643 17.601 19.000 0.406 0.000 0.816 88 A HN 1.432 nan 8.150 nan 0.000 0.453 89 A N -1.407 121.438 122.820 0.042 0.000 2.042 89 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 89 A C 1.656 179.051 177.584 -0.314 0.000 1.167 89 A CA 1.756 53.680 52.037 -0.188 0.000 0.649 89 A CB -0.770 18.012 19.000 -0.364 0.000 0.809 89 A HN 0.737 nan 8.150 nan 0.000 0.457 90 H N -1.922 117.244 119.070 0.161 0.000 2.528 90 H HA 0.477 5.033 4.556 -0.000 0.000 0.282 90 H C -0.417 175.028 175.328 0.196 0.000 1.097 90 H CA -0.119 56.043 56.048 0.189 0.000 1.121 90 H CB -0.023 29.885 29.762 0.243 0.000 1.590 90 H HN 0.320 nan 8.280 nan 0.000 0.553 91 L N 1.169 122.494 121.223 0.171 0.000 2.341 91 L HA 0.578 4.918 4.340 -0.000 0.000 0.267 91 L C -0.125 176.796 176.870 0.085 0.000 1.009 91 L CA -1.021 53.833 54.840 0.022 0.000 0.819 91 L CB 2.086 43.973 42.059 -0.287 0.000 1.323 91 L HN -0.090 nan 8.230 nan 0.000 0.425 92 R N 1.333 121.857 120.500 0.041 0.000 2.698 92 R HA 0.469 4.809 4.340 -0.000 0.000 0.275 92 R C -1.035 175.313 176.300 0.080 0.000 1.001 92 R CA -0.949 55.242 56.100 0.152 0.000 0.896 92 R CB 2.235 32.647 30.300 0.186 0.000 1.218 92 R HN 0.572 nan 8.270 nan 0.000 0.462 93 R N 1.412 122.021 120.500 0.181 0.000 2.491 93 R HA 0.064 4.404 4.340 -0.000 0.000 0.283 93 R C 0.295 176.584 176.300 -0.019 0.000 1.072 93 R CA -0.115 56.040 56.100 0.092 0.000 1.048 93 R CB 0.870 31.270 30.300 0.168 0.000 0.983 93 R HN 0.481 nan 8.270 nan 0.000 0.450 94 Q N 2.836 122.509 119.800 -0.212 0.000 2.332 94 Q HA 0.010 4.350 4.340 -0.000 0.000 0.263 94 Q C -0.716 175.267 176.000 -0.027 0.000 0.979 94 Q CA 0.143 55.791 55.803 -0.259 0.000 0.885 94 Q CB 0.647 29.138 28.738 -0.412 0.000 1.218 94 Q HN 0.543 nan 8.270 nan 0.000 0.405 95 E N 0.000 120.242 120.200 0.070 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.434 56.400 0.057 0.000 0.976 95 E CB 0.000 29.714 29.700 0.024 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440