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 1vq4_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 31.699 31.700 -0.002 0.000 0.726 2 S N -0.888 114.810 115.700 -0.004 0.000 2.522 2 S HA 0.318 4.787 4.470 -0.000 0.000 0.227 2 S C 0.660 175.258 174.600 -0.003 0.000 0.986 2 S CA 0.845 59.043 58.200 -0.003 0.000 0.929 2 S CB -0.339 62.858 63.200 -0.004 0.000 0.769 2 S HN 0.844 nan 8.310 nan 0.000 0.529 3 S N 0.146 115.844 115.700 -0.003 0.000 2.588 3 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 3 S C -0.824 173.775 174.600 -0.001 0.000 1.157 3 S CA -0.898 57.300 58.200 -0.003 0.000 0.824 3 S CB 1.214 64.410 63.200 -0.005 0.000 1.126 3 S HN 0.090 nan 8.310 nan 0.000 0.464 4 N N 0.117 118.818 118.700 0.002 0.000 2.416 4 N HA 0.325 5.065 4.740 -0.000 0.000 0.267 4 N C 0.345 175.864 175.510 0.014 0.000 1.294 4 N CA 0.102 53.157 53.050 0.008 0.000 0.891 4 N CB 0.421 38.914 38.487 0.010 0.000 1.238 4 N HN 0.927 nan 8.380 nan 0.000 0.508 5 G N 0.444 109.245 108.800 0.002 0.000 2.634 5 G HA2 0.179 4.139 3.960 -0.000 0.000 0.255 5 G HA3 0.179 4.139 3.960 -0.000 0.000 0.255 5 G C -1.312 173.578 174.900 -0.017 0.000 1.205 5 G CA -0.852 44.245 45.100 -0.005 0.000 0.884 5 G HN 0.110 nan 8.290 nan 0.000 0.549 6 P HA -0.067 nan 4.420 nan 0.000 0.215 6 P C 1.536 178.695 177.300 -0.235 0.000 1.153 6 P CA 0.896 63.880 63.100 -0.194 0.000 0.853 6 P CB 0.111 31.661 31.700 -0.250 0.000 0.788 7 L N -0.972 120.161 121.223 -0.151 0.000 2.627 7 L HA 0.096 4.436 4.340 -0.000 0.000 0.232 7 L C 1.140 177.963 176.870 -0.078 0.000 1.150 7 L CA -0.129 54.637 54.840 -0.124 0.000 0.917 7 L CB -0.757 41.242 42.059 -0.100 0.000 1.104 7 L HN 0.055 nan 8.230 nan 0.000 0.445 8 E N 1.753 121.918 120.200 -0.059 0.000 2.366 8 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 8 E C 0.942 177.525 176.600 -0.029 0.000 1.015 8 E CA 0.786 57.166 56.400 -0.033 0.000 0.906 8 E CB 0.954 30.644 29.700 -0.017 0.000 0.979 8 E HN 0.369 nan 8.360 nan 0.000 0.443 9 G N 3.816 112.602 108.800 -0.024 0.000 2.179 9 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 9 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 9 G C 0.676 175.562 174.900 -0.023 0.000 1.010 9 G CA 0.951 46.040 45.100 -0.019 0.000 0.736 9 G HN 0.678 nan 8.290 nan 0.000 0.513 10 T N -2.969 111.564 114.554 -0.035 0.000 3.054 10 T HA 0.288 4.638 4.350 -0.000 0.000 0.255 10 T C 1.837 176.517 174.700 -0.032 0.000 1.035 10 T CA 0.834 62.910 62.100 -0.040 0.000 0.941 10 T CB 0.217 69.045 68.868 -0.066 0.000 1.026 10 T HN 0.409 nan 8.240 nan 0.000 0.533 11 R N 1.404 121.888 120.500 -0.026 0.000 2.159 11 R HA -0.179 4.161 4.340 -0.000 0.000 0.252 11 R C 2.263 178.553 176.300 -0.016 0.000 1.144 11 R CA 2.409 58.497 56.100 -0.021 0.000 0.961 11 R CB -1.194 29.097 30.300 -0.016 0.000 0.877 11 R HN 0.551 nan 8.270 nan 0.000 0.444 12 G N 1.177 109.970 108.800 -0.013 0.000 2.496 12 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.214 12 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.214 12 G C 1.289 176.185 174.900 -0.006 0.000 1.234 12 G CA 1.011 46.106 45.100 -0.007 0.000 0.807 12 G HN 0.533 nan 8.290 nan 0.000 0.543 13 K N 0.216 120.613 120.400 -0.006 0.000 2.281 13 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 13 K C 1.680 178.274 176.600 -0.011 0.000 1.046 13 K CA 1.060 57.347 56.287 -0.001 0.000 0.938 13 K CB -0.292 32.211 32.500 0.006 0.000 0.737 13 K HN 0.353 nan 8.250 nan 0.000 0.458 14 L N 0.697 121.903 121.223 -0.027 0.000 2.791 14 L HA 0.259 4.599 4.340 -0.000 0.000 0.239 14 L C 0.216 177.071 176.870 -0.025 0.000 1.203 14 L CA -0.436 54.380 54.840 -0.039 0.000 1.002 14 L CB 0.216 42.235 42.059 -0.067 0.000 1.295 14 L HN 0.160 nan 8.230 nan 0.000 0.504 15 K N 0.436 120.828 120.400 -0.013 0.000 2.267 15 K HA 0.374 4.694 4.320 -0.000 0.000 0.246 15 K C -0.746 175.854 176.600 -0.000 0.000 0.954 15 K CA -0.620 55.662 56.287 -0.008 0.000 0.824 15 K CB 1.996 34.491 32.500 -0.009 0.000 1.167 15 K HN -0.044 nan 8.250 nan 0.000 0.431 16 N N 1.378 120.079 118.700 0.002 0.000 2.456 16 N HA 0.196 4.936 4.740 -0.000 0.000 0.296 16 N C -1.315 174.198 175.510 0.004 0.000 1.102 16 N CA -0.749 52.304 53.050 0.005 0.000 0.924 16 N CB 1.184 39.675 38.487 0.007 0.000 1.186 16 N HN 0.270 nan 8.380 nan 0.000 0.492 17 K N 2.195 122.598 120.400 0.005 0.000 2.401 17 K HA 0.105 4.425 4.320 -0.000 0.000 0.278 17 K C -1.663 174.939 176.600 0.004 0.000 1.018 17 K CA -1.373 54.916 56.287 0.004 0.000 0.981 17 K CB 0.566 33.069 32.500 0.005 0.000 0.933 17 K HN 0.307 nan 8.250 nan 0.000 0.477 18 P HA -0.289 nan 4.420 nan 0.000 0.222 18 P C 0.553 177.855 177.300 0.003 0.000 1.157 18 P CA 1.651 64.752 63.100 0.002 0.000 0.905 18 P CB 0.195 31.896 31.700 0.001 0.000 0.792 19 R N -1.025 119.477 120.500 0.003 0.000 2.148 19 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 19 R C 0.910 177.213 176.300 0.005 0.000 1.103 19 R CA 1.151 57.253 56.100 0.004 0.000 0.983 19 R CB -0.447 29.856 30.300 0.004 0.000 0.874 19 R HN 0.275 nan 8.270 nan 0.000 0.451 20 D N 0.221 120.624 120.400 0.006 0.000 2.319 20 D HA -0.031 4.609 4.640 -0.000 0.000 0.230 20 D C 0.488 176.792 176.300 0.007 0.000 1.094 20 D CA 0.096 54.101 54.000 0.007 0.000 0.856 20 D CB 0.024 40.830 40.800 0.010 0.000 0.915 20 D HN 0.077 nan 8.370 nan 0.000 0.517 21 R N 0.892 121.395 120.500 0.005 0.000 2.861 21 R HA 0.273 4.613 4.340 -0.000 0.000 0.268 21 R C 0.687 176.989 176.300 0.004 0.000 1.027 21 R CA 1.003 57.105 56.100 0.004 0.000 1.163 21 R CB 0.207 30.509 30.300 0.003 0.000 1.060 21 R HN 0.213 nan 8.270 nan 0.000 0.483 22 G N 0.984 109.786 108.800 0.003 0.000 2.781 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.683 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.683 22 G C -0.650 174.252 174.900 0.003 0.000 1.390 22 G CA -0.380 44.722 45.100 0.003 0.000 0.850 22 G HN 0.683 nan 8.290 nan 0.000 0.557 23 T N 1.599 116.154 114.554 0.002 0.000 2.923 23 T HA 0.382 4.732 4.350 -0.000 0.000 0.304 23 T C 1.095 175.795 174.700 -0.000 0.000 1.044 23 T CA 0.901 63.002 62.100 0.001 0.000 1.141 23 T CB 0.431 69.299 68.868 0.001 0.000 1.023 23 T HN 0.977 nan 8.240 nan 0.000 0.533 24 S N 3.856 119.554 115.700 -0.003 0.000 2.610 24 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 24 S C -2.031 172.566 174.600 -0.006 0.000 1.274 24 S CA -1.192 57.005 58.200 -0.006 0.000 1.023 24 S CB 0.473 63.665 63.200 -0.014 0.000 0.962 24 S HN 0.508 nan 8.310 nan 0.000 0.523 25 P HA 0.180 nan 4.420 nan 0.000 0.265 25 P C -1.978 175.318 177.300 -0.006 0.000 1.193 25 P CA -0.923 62.176 63.100 -0.003 0.000 0.765 25 P CB 0.027 31.727 31.700 0.000 0.000 0.823 26 P HA -0.146 nan 4.420 nan 0.000 0.221 26 P C 1.535 178.832 177.300 -0.005 0.000 1.150 26 P CA 0.748 63.845 63.100 -0.005 0.000 0.800 26 P CB 0.127 31.825 31.700 -0.003 0.000 0.787 27 Q N 1.335 121.131 119.800 -0.006 0.000 2.082 27 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 27 Q C 2.173 178.166 176.000 -0.013 0.000 1.002 27 Q CA 2.241 58.037 55.803 -0.011 0.000 0.868 27 Q CB -0.515 28.217 28.738 -0.010 0.000 0.931 27 Q HN 0.262 nan 8.270 nan 0.000 0.414 28 R N -0.976 119.523 120.500 -0.001 0.000 2.275 28 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 28 R C 1.582 177.898 176.300 0.025 0.000 0.989 28 R CA 0.846 56.955 56.100 0.014 0.000 1.016 28 R CB -0.143 30.176 30.300 0.032 0.000 0.918 28 R HN 0.210 nan 8.270 nan 0.000 0.473 29 A N 0.988 123.814 122.820 0.009 0.000 2.218 29 A HA 0.165 4.485 4.320 -0.000 0.000 0.209 29 A C 1.521 179.131 177.584 0.043 0.000 1.168 29 A CA 0.278 52.325 52.037 0.017 0.000 0.804 29 A CB 0.413 19.410 19.000 -0.005 0.000 0.834 29 A HN 0.175 nan 8.150 nan 0.000 0.482 30 V N -0.508 119.419 119.914 0.022 0.000 3.432 30 V HA 0.087 4.207 4.120 -0.000 0.000 0.298 30 V C 0.500 176.581 176.094 -0.021 0.000 1.464 30 V CA -0.011 62.299 62.300 0.017 0.000 1.046 30 V CB -0.169 31.654 31.823 -0.000 0.000 0.887 30 V HN 0.520 nan 8.190 nan 0.000 0.441 31 E N 2.128 122.281 120.200 -0.078 0.000 2.481 31 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 31 E C -0.035 176.337 176.600 -0.379 0.000 0.992 31 E CA 0.576 56.808 56.400 -0.280 0.000 0.938 31 E CB 0.391 29.844 29.700 -0.413 0.000 0.933 31 E HN 0.302 nan 8.360 nan 0.000 0.453 32 E N 3.288 123.231 120.200 -0.428 0.000 2.166 32 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 32 E C -0.860 175.441 176.600 -0.499 0.000 0.941 32 E CA -0.409 55.858 56.400 -0.221 0.000 0.784 32 E CB 0.811 30.476 29.700 -0.058 0.000 1.115 32 E HN 0.351 nan 8.360 nan 0.000 0.399 33 F N 0.937 120.919 119.950 0.054 0.000 2.538 33 F HA 0.326 4.853 4.527 -0.000 0.000 0.325 33 F C 0.636 176.488 175.800 0.087 0.000 1.066 33 F CA -0.914 57.032 58.000 -0.089 0.000 0.946 33 F CB 1.592 40.336 39.000 -0.428 0.000 1.199 33 F HN 0.107 nan 8.300 nan 0.000 0.473 34 D N 0.783 121.316 120.400 0.221 0.000 2.198 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 34 D C -0.950 175.428 176.300 0.130 0.000 1.010 34 D CA -0.505 53.589 54.000 0.157 0.000 0.880 34 D CB 1.378 42.231 40.800 0.089 0.000 1.209 34 D HN 0.385 nan 8.370 nan 0.000 0.451 35 D N 0.086 120.554 120.400 0.113 0.000 2.548 35 D HA 0.249 4.889 4.640 -0.000 0.000 0.231 35 D C 1.597 177.922 176.300 0.040 0.000 1.142 35 D CA 1.300 55.346 54.000 0.076 0.000 0.866 35 D CB 0.426 41.260 40.800 0.057 0.000 1.190 35 D HN 0.698 nan 8.370 nan 0.000 0.469 36 G N 1.715 110.524 108.800 0.016 0.000 2.241 36 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 36 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 36 G C 0.206 175.093 174.900 -0.021 0.000 0.998 36 G CA -0.033 45.064 45.100 -0.005 0.000 0.621 36 G HN 0.562 nan 8.290 nan 0.000 0.519 37 E N 1.594 121.785 120.200 -0.015 0.000 2.376 37 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 37 E C 0.116 176.647 176.600 -0.114 0.000 1.009 37 E CA -0.120 56.258 56.400 -0.038 0.000 0.902 37 E CB 0.544 30.255 29.700 0.018 0.000 0.972 37 E HN 0.089 nan 8.360 nan 0.000 0.439 38 K N 2.399 122.721 120.400 -0.130 0.000 2.339 38 K HA 0.193 4.513 4.320 -0.000 0.000 0.286 38 K C -0.203 176.215 176.600 -0.302 0.000 1.050 38 K CA -0.214 55.958 56.287 -0.191 0.000 0.956 38 K CB 0.910 33.311 32.500 -0.164 0.000 0.990 38 K HN 0.360 nan 8.250 nan 0.000 0.475 39 V N -0.017 119.681 119.914 -0.360 0.000 2.789 39 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 39 V C -0.518 175.372 176.094 -0.341 0.000 1.073 39 V CA -1.110 60.918 62.300 -0.454 0.000 0.921 39 V CB 1.496 32.940 31.823 -0.631 0.000 1.009 39 V HN 0.754 nan 8.190 nan 0.000 0.426 40 H N 3.352 122.334 119.070 -0.148 0.000 2.580 40 H HA 0.628 5.184 4.556 -0.000 0.000 0.322 40 H C -0.894 174.390 175.328 -0.075 0.000 1.082 40 H CA -0.475 55.520 56.048 -0.088 0.000 1.383 40 H CB 1.631 31.372 29.762 -0.034 0.000 1.450 40 H HN 0.508 nan 8.280 nan 0.000 0.505 41 L N 3.985 125.239 121.223 0.053 0.000 2.265 41 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 41 L C -0.259 176.762 176.870 0.252 0.000 1.033 41 L CA -0.226 54.627 54.840 0.022 0.000 0.814 41 L CB 0.734 42.547 42.059 -0.409 0.000 1.203 41 L HN 0.493 nan 8.230 nan 0.000 0.423 42 K N 4.048 124.702 120.400 0.423 0.000 2.581 42 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 42 K C -1.093 175.725 176.600 0.364 0.000 0.966 42 K CA -0.319 56.195 56.287 0.377 0.000 0.811 42 K CB 1.008 33.630 32.500 0.202 0.000 1.223 42 K HN 0.413 nan 8.250 nan 0.000 0.438 43 I N 2.941 123.618 120.570 0.178 0.000 2.556 43 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 43 I C 0.218 176.444 176.117 0.182 0.000 1.114 43 I CA 0.059 61.345 61.300 -0.023 0.000 1.418 43 I CB 0.654 38.407 38.000 -0.413 0.000 1.394 43 I HN 0.618 nan 8.210 nan 0.000 0.552 44 D N 9.183 129.842 120.400 0.431 0.000 2.339 44 D HA 0.177 4.816 4.640 -0.000 0.000 0.241 44 D C -1.733 174.645 176.300 0.131 0.000 1.183 44 D CA -2.104 52.006 54.000 0.183 0.000 0.859 44 D CB 1.701 42.531 40.800 0.051 0.000 1.067 44 D HN 0.187 nan 8.370 nan 0.000 0.484 45 P HA -0.101 nan 4.420 nan 0.000 0.219 45 P C 0.848 178.166 177.300 0.030 0.000 1.144 45 P CA 0.938 64.055 63.100 0.027 0.000 0.806 45 P CB 0.392 32.100 31.700 0.013 0.000 0.771 46 S N -1.764 113.957 115.700 0.035 0.000 2.528 46 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 46 S C 0.746 175.364 174.600 0.030 0.000 0.985 46 S CA 0.178 58.392 58.200 0.023 0.000 0.914 46 S CB 0.034 63.241 63.200 0.012 0.000 0.776 46 S HN -0.078 nan 8.310 nan 0.000 0.526 47 V N 3.707 123.658 119.914 0.062 0.000 2.294 47 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 47 V C -1.835 174.345 176.094 0.142 0.000 1.027 47 V CA -1.641 60.703 62.300 0.072 0.000 0.823 47 V CB 1.100 32.904 31.823 -0.032 0.000 1.030 47 V HN 0.104 nan 8.190 nan 0.000 0.457 48 P HA -0.083 nan 4.420 nan 0.000 0.215 48 P C 0.383 177.716 177.300 0.055 0.000 1.157 48 P CA 1.184 64.311 63.100 0.044 0.000 0.868 48 P CB 0.198 31.912 31.700 0.023 0.000 0.788 49 N N -1.387 117.370 118.700 0.094 0.000 2.413 49 N HA 0.288 5.028 4.740 -0.000 0.000 0.266 49 N C 1.333 176.960 175.510 0.196 0.000 1.238 49 N CA 0.504 53.613 53.050 0.099 0.000 0.972 49 N CB -0.140 38.394 38.487 0.077 0.000 1.210 49 N HN 0.151 nan 8.380 nan 0.000 0.547 50 G N -0.322 108.562 108.800 0.140 0.000 2.168 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 50 G C 0.196 175.162 174.900 0.110 0.000 0.977 50 G CA 0.251 45.473 45.100 0.203 0.000 0.659 50 G HN 0.565 nan 8.290 nan 0.000 0.533 51 R N -0.598 119.804 120.500 -0.164 0.000 2.726 51 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 51 R C 0.648 176.824 176.300 -0.207 0.000 1.097 51 R CA 0.527 56.305 56.100 -0.536 0.000 1.198 51 R CB 0.190 30.147 30.300 -0.572 0.000 1.114 51 R HN 0.461 nan 8.270 nan 0.000 0.550 52 F N -2.720 117.194 119.950 -0.059 0.000 2.679 52 F HA 0.349 4.876 4.527 -0.000 0.000 0.341 52 F C 0.246 176.108 175.800 0.103 0.000 1.095 52 F CA -1.480 56.580 58.000 0.099 0.000 1.004 52 F CB 0.181 39.294 39.000 0.189 0.000 1.388 52 F HN 0.278 nan 8.300 nan 0.000 0.505 53 H N 2.037 121.353 119.070 0.410 0.000 2.886 53 H HA 0.167 4.723 4.556 -0.000 0.000 0.329 53 H C -1.944 173.426 175.328 0.069 0.000 1.044 53 H CA -1.447 54.653 56.048 0.087 0.000 1.456 53 H CB 1.573 31.277 29.762 -0.096 0.000 1.464 53 H HN 0.279 nan 8.280 nan 0.000 0.573 54 P HA -0.168 nan 4.420 nan 0.000 0.217 54 P C 1.423 178.788 177.300 0.108 0.000 1.148 54 P CA 1.547 64.641 63.100 -0.009 0.000 0.834 54 P CB 0.133 31.742 31.700 -0.153 0.000 0.783 55 R N -1.705 118.854 120.500 0.098 0.000 2.139 55 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 55 R C 1.593 177.841 176.300 -0.087 0.000 1.145 55 R CA 1.262 57.284 56.100 -0.130 0.000 0.976 55 R CB -0.694 29.340 30.300 -0.443 0.000 0.866 55 R HN 0.257 nan 8.270 nan 0.000 0.449 56 F N 0.622 120.703 119.950 0.219 0.000 2.780 56 F HA 0.073 4.600 4.527 0.000 0.000 0.299 56 F C 0.496 176.338 175.800 0.070 0.000 1.146 56 F CA -0.666 57.371 58.000 0.062 0.000 1.428 56 F CB -0.556 38.387 39.000 -0.095 0.000 1.115 56 F HN -0.197 nan 8.300 nan 0.000 0.583 57 D N 0.013 120.671 120.400 0.430 0.000 2.533 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 57 D C 1.324 177.735 176.300 0.184 0.000 1.137 57 D CA 1.731 55.958 54.000 0.378 0.000 0.867 57 D CB 0.553 41.514 40.800 0.270 0.000 1.170 57 D HN 0.386 nan 8.370 nan 0.000 0.474 58 G N 2.394 111.273 108.800 0.132 0.000 2.259 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 58 G C 0.497 175.421 174.900 0.040 0.000 1.001 58 G CA -0.314 44.824 45.100 0.064 0.000 0.627 58 G HN 0.510 nan 8.290 nan 0.000 0.501 59 Q N 0.716 120.535 119.800 0.031 0.000 2.524 59 Q HA 0.483 4.823 4.340 -0.000 0.000 0.246 59 Q C -0.301 175.700 176.000 0.002 0.000 1.063 59 Q CA 0.999 56.798 55.803 -0.007 0.000 0.945 59 Q CB 0.631 29.325 28.738 -0.073 0.000 1.292 59 Q HN 0.301 nan 8.270 nan 0.000 0.518 60 T N 1.077 115.630 114.554 -0.003 0.000 3.038 60 T HA 0.476 4.826 4.350 -0.000 0.000 0.344 60 T C -0.005 174.645 174.700 -0.083 0.000 1.054 60 T CA -0.521 61.587 62.100 0.013 0.000 1.092 60 T CB 1.055 69.990 68.868 0.112 0.000 1.031 60 T HN 0.640 nan 8.240 nan 0.000 0.482 61 G N 1.402 110.114 108.800 -0.146 0.000 2.606 61 G HA2 0.678 4.637 3.960 -0.000 0.000 0.262 61 G HA3 0.678 4.637 3.960 -0.000 0.000 0.262 61 G C -0.769 174.038 174.900 -0.155 0.000 1.394 61 G CA -0.577 44.429 45.100 -0.157 0.000 1.044 61 G HN 0.517 nan 8.290 nan 0.000 0.553 62 T N 0.075 114.548 114.554 -0.136 0.000 2.881 62 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 62 T C -0.219 174.424 174.700 -0.096 0.000 0.990 62 T CA -0.268 61.764 62.100 -0.113 0.000 0.976 62 T CB 1.701 70.522 68.868 -0.078 0.000 0.970 62 T HN 0.327 nan 8.240 nan 0.000 0.438 63 V N 4.033 123.889 119.914 -0.097 0.000 2.529 63 V HA 0.132 4.252 4.120 -0.000 0.000 0.292 63 V C 0.646 176.752 176.094 0.020 0.000 1.028 63 V CA 0.403 62.685 62.300 -0.030 0.000 1.074 63 V CB 0.442 32.258 31.823 -0.013 0.000 0.958 63 V HN 0.821 nan 8.190 nan 0.000 0.481 64 E N 3.883 124.107 120.200 0.041 0.000 3.858 64 E HA 0.446 4.796 4.350 -0.000 0.000 0.208 64 E C 0.400 177.029 176.600 0.048 0.000 1.041 64 E CA 0.473 56.892 56.400 0.033 0.000 1.368 64 E CB 1.065 30.767 29.700 0.003 0.000 1.176 64 E HN 1.004 nan 8.360 nan 0.000 0.448 65 G N 1.672 110.523 108.800 0.085 0.000 2.525 65 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.685 65 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.685 65 G C -0.695 174.239 174.900 0.058 0.000 1.290 65 G CA -0.529 44.608 45.100 0.061 0.000 0.915 65 G HN 0.188 nan 8.290 nan 0.000 0.548 66 K N -1.355 119.032 120.400 -0.020 0.000 2.399 66 K HA 0.847 5.167 4.320 -0.000 0.000 0.260 66 K C -0.619 175.941 176.600 -0.066 0.000 1.049 66 K CA -1.085 55.146 56.287 -0.093 0.000 0.890 66 K CB 2.017 34.324 32.500 -0.323 0.000 1.430 66 K HN 0.700 nan 8.250 nan 0.000 0.459 67 Q N 0.115 119.873 119.800 -0.071 0.000 2.350 67 Q HA 0.371 4.711 4.340 -0.000 0.000 0.255 67 Q C -0.190 175.784 176.000 -0.043 0.000 0.951 67 Q CA 0.280 56.061 55.803 -0.037 0.000 0.751 67 Q CB 1.360 30.095 28.738 -0.006 0.000 1.296 67 Q HN 0.964 nan 8.270 nan 0.000 0.453 68 G N 3.362 112.134 108.800 -0.046 0.000 2.550 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.277 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.277 68 G C 0.185 175.041 174.900 -0.074 0.000 1.190 68 G CA 0.353 45.429 45.100 -0.040 0.000 0.971 68 G HN 0.685 nan 8.290 nan 0.000 0.559 69 D N 1.425 121.792 120.400 -0.056 0.000 2.271 69 D HA 0.363 5.003 4.640 -0.000 0.000 0.206 69 D C 1.766 177.998 176.300 -0.113 0.000 0.967 69 D CA 1.095 55.047 54.000 -0.080 0.000 0.867 69 D CB -0.332 40.458 40.800 -0.017 0.000 0.960 69 D HN 0.864 nan 8.370 nan 0.000 0.509 70 A N 0.246 123.046 122.820 -0.034 0.000 2.406 70 A HA 0.240 4.560 4.320 -0.000 0.000 0.243 70 A C -0.521 177.034 177.584 -0.048 0.000 1.082 70 A CA 0.030 52.094 52.037 0.044 0.000 0.786 70 A CB 0.053 19.108 19.000 0.092 0.000 1.029 70 A HN 0.002 nan 8.150 nan 0.000 0.495 71 Y N 0.072 120.427 120.300 0.092 0.000 2.453 71 Y HA 0.414 4.964 4.550 -0.000 0.000 0.326 71 Y C 0.631 176.552 175.900 0.035 0.000 1.186 71 Y CA -0.121 58.020 58.100 0.069 0.000 1.200 71 Y CB 1.555 40.061 38.460 0.077 0.000 1.247 71 Y HN 0.504 nan 8.280 nan 0.000 0.482 72 K N 2.209 122.711 120.400 0.170 0.000 2.389 72 K HA 0.482 4.802 4.320 -0.000 0.000 0.261 72 K C -1.528 175.099 176.600 0.045 0.000 1.014 72 K CA -0.488 55.845 56.287 0.076 0.000 0.920 72 K CB 1.224 33.748 32.500 0.040 0.000 1.149 72 K HN 0.310 nan 8.250 nan 0.000 0.444 73 V N 2.836 122.743 119.914 -0.012 0.000 2.394 73 V HA 0.155 4.275 4.120 -0.000 0.000 0.282 73 V C -0.184 175.835 176.094 -0.124 0.000 1.031 73 V CA -0.959 61.291 62.300 -0.083 0.000 0.881 73 V CB 1.468 33.203 31.823 -0.147 0.000 0.982 73 V HN 0.604 nan 8.190 nan 0.000 0.451 74 D N 4.921 125.253 120.400 -0.113 0.000 2.264 74 D HA 0.616 5.256 4.640 -0.000 0.000 0.250 74 D C -0.020 176.187 176.300 -0.155 0.000 1.113 74 D CA 0.182 54.108 54.000 -0.123 0.000 0.871 74 D CB 1.707 42.456 40.800 -0.084 0.000 1.167 74 D HN 0.626 nan 8.370 nan 0.000 0.447 75 I N -2.253 118.202 120.570 -0.191 0.000 3.264 75 I HA 0.662 4.832 4.170 -0.000 0.000 0.315 75 I C -1.212 174.810 176.117 -0.159 0.000 1.154 75 I CA -1.150 60.032 61.300 -0.196 0.000 0.962 75 I CB 2.169 39.991 38.000 -0.297 0.000 1.265 75 I HN -0.046 nan 8.210 nan 0.000 0.463 76 V N 2.039 121.882 119.914 -0.118 0.000 2.380 76 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 76 V C -1.057 175.010 176.094 -0.045 0.000 1.015 76 V CA -0.152 62.103 62.300 -0.075 0.000 0.834 76 V CB 1.030 32.824 31.823 -0.048 0.000 1.009 76 V HN 0.739 nan 8.190 nan 0.000 0.428 77 D N 4.231 124.614 120.400 -0.029 0.000 2.374 77 D HA 0.499 5.139 4.640 -0.000 0.000 0.240 77 D C 1.055 177.377 176.300 0.036 0.000 1.229 77 D CA 1.740 55.771 54.000 0.052 0.000 0.895 77 D CB 0.855 41.735 40.800 0.134 0.000 1.046 77 D HN 0.793 nan 8.370 nan 0.000 0.498 78 G N 3.795 112.614 108.800 0.031 0.000 2.675 78 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.312 78 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.312 78 G C 0.943 175.846 174.900 0.006 0.000 1.186 78 G CA 0.309 45.420 45.100 0.019 0.000 0.965 78 G HN 0.897 nan 8.290 nan 0.000 0.548 79 G N 0.430 109.232 108.800 0.004 0.000 3.324 79 G HA2 0.495 4.455 3.960 -0.000 0.000 0.251 79 G HA3 0.495 4.455 3.960 -0.000 0.000 0.251 79 G C 0.390 175.286 174.900 -0.007 0.000 1.072 79 G CA 1.108 46.206 45.100 -0.003 0.000 0.787 79 G HN 0.690 nan 8.290 nan 0.000 0.537 80 K N 1.416 121.813 120.400 -0.005 0.000 2.206 80 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 80 K C -0.437 176.145 176.600 -0.030 0.000 0.967 80 K CA -0.477 55.803 56.287 -0.011 0.000 0.844 80 K CB 1.150 33.650 32.500 -0.000 0.000 1.099 80 K HN 0.092 nan 8.250 nan 0.000 0.441 81 E N 3.626 123.804 120.200 -0.037 0.000 2.316 81 E HA 0.131 4.481 4.350 -0.000 0.000 0.275 81 E C -0.824 175.732 176.600 -0.072 0.000 1.029 81 E CA 0.050 56.416 56.400 -0.058 0.000 0.871 81 E CB 1.205 30.877 29.700 -0.047 0.000 1.022 81 E HN 0.343 nan 8.360 nan 0.000 0.418 82 K N 1.465 121.793 120.400 -0.120 0.000 2.477 82 K HA 0.418 4.738 4.320 -0.000 0.000 0.255 82 K C -0.987 175.511 176.600 -0.171 0.000 0.952 82 K CA -0.775 55.425 56.287 -0.145 0.000 0.826 82 K CB 2.357 34.728 32.500 -0.214 0.000 1.331 82 K HN 0.280 nan 8.250 nan 0.000 0.437 83 T N 1.941 116.415 114.554 -0.133 0.000 2.779 83 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 83 T C -0.303 174.326 174.700 -0.119 0.000 0.987 83 T CA -0.543 61.490 62.100 -0.112 0.000 0.966 83 T CB 0.461 69.296 68.868 -0.055 0.000 0.933 83 T HN 0.312 nan 8.240 nan 0.000 0.442 84 I N 4.035 124.523 120.570 -0.137 0.000 2.389 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 84 I C -0.299 175.824 176.117 0.009 0.000 0.999 84 I CA -1.037 60.206 61.300 -0.095 0.000 1.129 84 I CB 1.531 39.388 38.000 -0.238 0.000 1.288 84 I HN 0.368 nan 8.210 nan 0.000 0.444 85 I N 7.286 127.901 120.570 0.076 0.000 2.379 85 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 85 I C -0.030 176.195 176.117 0.181 0.000 1.063 85 I CA 0.062 61.428 61.300 0.111 0.000 1.351 85 I CB 0.820 38.879 38.000 0.098 0.000 1.410 85 I HN 0.255 nan 8.210 nan 0.000 0.505 86 V N 6.650 126.691 119.914 0.211 0.000 2.969 86 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 86 V C -0.027 176.265 176.094 0.331 0.000 1.192 86 V CA -0.431 62.051 62.300 0.303 0.000 0.962 86 V CB 2.565 34.616 31.823 0.379 0.000 1.045 86 V HN 0.901 nan 8.190 nan 0.000 0.428 87 T N 3.498 118.265 114.554 0.356 0.000 2.899 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 87 T C 1.403 176.311 174.700 0.346 0.000 1.004 87 T CA 0.198 62.507 62.100 0.348 0.000 1.043 87 T CB 1.628 70.648 68.868 0.254 0.000 1.013 87 T HN 1.618 nan 8.240 nan 0.000 0.518 88 A N 1.767 124.816 122.820 0.381 0.000 1.948 88 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 88 A C 2.661 180.351 177.584 0.177 0.000 1.177 88 A CA 2.122 54.368 52.037 0.348 0.000 0.636 88 A CB -1.624 17.612 19.000 0.392 0.000 0.815 88 A HN 1.403 nan 8.150 nan 0.000 0.449 89 A N -1.165 121.677 122.820 0.037 0.000 2.042 89 A HA -0.230 4.090 4.320 -0.000 0.000 0.222 89 A C 1.631 179.037 177.584 -0.297 0.000 1.167 89 A CA 1.705 53.632 52.037 -0.185 0.000 0.649 89 A CB -0.779 18.004 19.000 -0.363 0.000 0.809 89 A HN 0.724 nan 8.150 nan 0.000 0.457 90 H N -1.699 117.462 119.070 0.151 0.000 2.487 90 H HA 0.500 5.056 4.556 -0.000 0.000 0.290 90 H C -0.571 174.874 175.328 0.195 0.000 1.081 90 H CA -0.059 56.095 56.048 0.176 0.000 1.116 90 H CB -0.142 29.744 29.762 0.207 0.000 1.560 90 H HN 0.322 nan 8.280 nan 0.000 0.548 91 L N 1.129 122.459 121.223 0.179 0.000 2.371 91 L HA 0.577 4.917 4.340 -0.000 0.000 0.262 91 L C -0.252 176.668 176.870 0.084 0.000 1.006 91 L CA -1.055 53.811 54.840 0.043 0.000 0.818 91 L CB 2.296 44.220 42.059 -0.224 0.000 1.354 91 L HN -0.090 nan 8.230 nan 0.000 0.415 92 R N 1.495 122.011 120.500 0.026 0.000 2.673 92 R HA 0.459 4.799 4.340 -0.000 0.000 0.281 92 R C -0.931 175.371 176.300 0.002 0.000 0.991 92 R CA -0.927 55.241 56.100 0.114 0.000 0.896 92 R CB 2.238 32.632 30.300 0.157 0.000 1.201 92 R HN 0.578 nan 8.270 nan 0.000 0.457 93 R N 1.529 122.093 120.500 0.107 0.000 2.489 93 R HA 0.008 4.348 4.340 -0.000 0.000 0.287 93 R C 0.375 176.602 176.300 -0.122 0.000 1.053 93 R CA 0.109 56.212 56.100 0.006 0.000 1.036 93 R CB 0.708 31.086 30.300 0.129 0.000 0.966 93 R HN 0.486 nan 8.270 nan 0.000 0.432 94 Q N 3.048 122.645 119.800 -0.338 0.000 2.337 94 Q HA -0.024 4.316 4.340 -0.000 0.000 0.270 94 Q C -0.670 175.279 176.000 -0.086 0.000 1.002 94 Q CA 0.184 55.740 55.803 -0.410 0.000 0.888 94 Q CB 0.600 29.038 28.738 -0.500 0.000 1.222 94 Q HN 0.538 nan 8.270 nan 0.000 0.400 95 E N 0.000 120.220 120.200 0.034 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.424 56.400 0.041 0.000 0.976 95 E CB 0.000 29.708 29.700 0.014 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440