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 1vs6_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 2.915 123.131 120.200 0.027 0.000 1.896 2 E HA 0.024 4.374 4.350 -0.000 0.000 0.276 2 E C -0.304 176.312 176.600 0.027 0.000 1.171 2 E CA 0.812 57.227 56.400 0.026 0.000 1.118 2 E CB -0.077 29.639 29.700 0.027 0.000 1.077 2 E HN 0.779 nan 8.360 nan 0.000 0.452 3 T N 4.497 119.066 114.554 0.025 0.000 1.910 3 T HA -0.169 4.181 4.350 -0.000 0.000 0.585 3 T C 0.321 175.034 174.700 0.022 0.000 0.906 3 T CA 0.359 62.473 62.100 0.024 0.000 3.110 3 T CB -0.793 68.089 68.868 0.023 0.000 1.812 3 T HN 0.388 nan 8.240 nan 0.000 0.387 4 I N 2.687 123.269 120.570 0.021 0.000 4.412 4 I HA 0.880 5.050 4.170 -0.000 0.000 0.217 4 I C 1.651 177.772 176.117 0.008 0.000 1.248 4 I CA -0.174 61.135 61.300 0.014 0.000 1.427 4 I CB 0.236 38.248 38.000 0.019 0.000 1.430 4 I HN 0.739 nan 8.210 nan 0.000 0.486 5 A N -0.803 122.020 122.820 0.004 0.000 1.902 5 A HA 0.091 4.411 4.320 -0.000 0.000 0.171 5 A C 0.618 178.217 177.584 0.023 0.000 2.094 5 A CA 0.644 52.687 52.037 0.011 0.000 1.626 5 A CB -0.403 18.601 19.000 0.006 0.000 1.568 5 A HN 0.741 nan 8.150 nan 0.000 0.280 6 K N -0.819 119.584 120.400 0.004 0.000 2.403 6 K HA -0.251 4.069 4.320 -0.000 0.000 0.203 6 K C 0.197 176.883 176.600 0.143 0.000 1.500 6 K CA 1.958 58.259 56.287 0.024 0.000 0.779 6 K CB -1.098 31.416 32.500 0.022 0.000 0.682 6 K HN 1.273 nan 8.250 nan 0.000 0.958 7 H N -0.433 118.670 119.070 0.055 0.000 3.255 7 H HA 0.578 5.134 4.556 -0.000 0.000 0.273 7 H C -1.335 174.075 175.328 0.138 0.000 1.573 7 H CA -0.508 55.577 56.048 0.062 0.000 1.198 7 H CB 1.256 31.038 29.762 0.033 0.000 1.880 7 H HN 0.607 nan 8.280 nan 0.000 0.747 8 R N 0.724 121.113 120.500 -0.187 0.000 3.321 8 R HA 0.190 4.530 4.340 -0.000 0.000 0.285 8 R C -0.688 175.602 176.300 -0.017 0.000 1.149 8 R CA 0.377 56.427 56.100 -0.084 0.000 1.191 8 R CB -0.198 30.084 30.300 -0.030 0.000 1.276 8 R HN 1.083 nan 8.270 nan 0.000 0.429 9 H N 1.342 120.171 119.070 -0.402 0.000 4.741 9 H HA -0.412 4.144 4.556 -0.000 0.000 0.062 9 H C 1.012 176.313 175.328 -0.045 0.000 0.612 9 H CA 2.020 57.951 56.048 -0.195 0.000 0.934 9 H CB -0.912 28.783 29.762 -0.111 0.000 0.498 9 H HN 0.744 nan 8.280 nan 0.000 0.813 10 A N 1.153 124.141 122.820 0.280 0.000 1.691 10 A HA -0.391 3.929 4.320 -0.000 0.000 0.227 10 A C 1.193 178.839 177.584 0.102 0.000 0.423 10 A CA 3.272 55.466 52.037 0.262 0.000 1.102 10 A CB -1.482 17.530 19.000 0.019 0.000 1.455 10 A HN 1.126 nan 8.150 nan 0.000 0.714 11 R N -1.545 118.991 120.500 0.060 0.000 2.979 11 R HA -0.092 4.248 4.340 -0.000 0.000 0.272 11 R C 0.055 176.360 176.300 0.009 0.000 0.981 11 R CA 1.481 57.599 56.100 0.031 0.000 0.653 11 R CB -1.831 28.495 30.300 0.044 0.000 1.397 11 R HN 1.853 nan 8.270 nan 0.000 0.416 12 S N -0.281 115.417 115.700 -0.003 0.000 2.927 12 S HA 0.076 4.546 4.470 -0.000 0.000 0.246 12 S C -0.614 173.983 174.600 -0.006 0.000 0.907 12 S CA 1.301 59.496 58.200 -0.008 0.000 1.326 12 S CB 0.069 63.257 63.200 -0.020 0.000 1.216 12 S HN 1.700 nan 8.310 nan 0.000 0.652 13 S N 0.310 116.008 115.700 -0.003 0.000 3.339 13 S HA 0.024 4.494 4.470 -0.000 0.000 0.856 13 S C 1.058 175.665 174.600 0.013 0.000 1.139 13 S CA 0.575 58.778 58.200 0.004 0.000 1.044 13 S CB -1.263 61.939 63.200 0.004 0.000 0.721 13 S HN 1.652 nan 8.310 nan 0.000 0.267 14 A N 3.742 126.579 122.820 0.028 0.000 1.834 14 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 14 A C 2.238 179.841 177.584 0.030 0.000 1.203 14 A CA 2.375 54.438 52.037 0.043 0.000 0.621 14 A CB -1.492 17.544 19.000 0.060 0.000 0.841 14 A HN 1.606 nan 8.150 nan 0.000 0.446 15 Q N -0.621 119.195 119.800 0.026 0.000 2.182 15 Q HA -0.360 3.980 4.340 -0.000 0.000 0.213 15 Q C 1.912 177.921 176.000 0.015 0.000 1.000 15 Q CA 2.679 58.494 55.803 0.020 0.000 0.889 15 Q CB -0.202 28.545 28.738 0.016 0.000 0.932 15 Q HN 0.523 nan 8.270 nan 0.000 0.415 16 K N -0.150 120.256 120.400 0.010 0.000 1.985 16 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 16 K C 2.093 178.694 176.600 0.001 0.000 1.047 16 K CA 1.792 58.081 56.287 0.004 0.000 0.932 16 K CB -0.466 32.035 32.500 0.000 0.000 0.716 16 K HN 0.402 nan 8.250 nan 0.000 0.439 17 V N -0.695 119.218 119.914 -0.001 0.000 2.548 17 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 17 V C 2.117 178.212 176.094 0.002 0.000 1.055 17 V CA 1.641 63.935 62.300 -0.009 0.000 1.065 17 V CB -0.546 31.265 31.823 -0.021 0.000 0.681 17 V HN 0.126 nan 8.190 nan 0.000 0.462 18 R N 0.361 120.872 120.500 0.017 0.000 2.200 18 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 18 R C 1.803 178.116 176.300 0.022 0.000 1.127 18 R CA 1.666 57.783 56.100 0.029 0.000 0.989 18 R CB -1.084 29.240 30.300 0.040 0.000 0.869 18 R HN 0.547 nan 8.270 nan 0.000 0.459 19 L N -0.227 121.004 121.223 0.014 0.000 1.988 19 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 19 L C 2.291 179.167 176.870 0.010 0.000 1.071 19 L CA 1.838 56.686 54.840 0.012 0.000 0.744 19 L CB -0.646 41.419 42.059 0.009 0.000 0.893 19 L HN 0.213 nan 8.230 nan 0.000 0.433 20 V N -2.993 116.923 119.914 0.003 0.000 2.626 20 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 20 V C 2.444 178.537 176.094 -0.001 0.000 1.067 20 V CA 1.271 63.571 62.300 -0.001 0.000 1.081 20 V CB -1.720 30.097 31.823 -0.010 0.000 0.686 20 V HN 0.358 nan 8.190 nan 0.000 0.468 21 A N 1.043 123.863 122.820 0.001 0.000 1.883 21 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 21 A C 2.012 179.605 177.584 0.015 0.000 1.186 21 A CA 2.121 54.161 52.037 0.004 0.000 0.624 21 A CB -0.933 18.075 19.000 0.013 0.000 0.822 21 A HN 0.604 nan 8.150 nan 0.000 0.444 22 D N 0.070 120.483 120.400 0.021 0.000 2.158 22 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 22 D C 1.861 178.171 176.300 0.018 0.000 0.995 22 D CA 1.227 55.241 54.000 0.024 0.000 0.846 22 D CB -0.357 40.456 40.800 0.022 0.000 0.941 22 D HN 0.473 nan 8.370 nan 0.000 0.456 23 L N 0.708 121.939 121.223 0.014 0.000 2.129 23 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 23 L C 1.352 178.229 176.870 0.011 0.000 1.087 23 L CA 0.797 55.645 54.840 0.012 0.000 0.757 23 L CB -0.324 41.741 42.059 0.010 0.000 0.896 23 L HN 0.119 nan 8.230 nan 0.000 0.434 24 I N -3.232 117.343 120.570 0.009 0.000 2.465 24 I HA 0.674 4.844 4.170 -0.000 0.000 0.291 24 I C -0.189 175.936 176.117 0.014 0.000 1.014 24 I CA -0.757 60.547 61.300 0.007 0.000 1.093 24 I CB 1.995 39.993 38.000 -0.003 0.000 1.267 24 I HN -0.035 nan 8.210 nan 0.000 0.431 25 R N 2.916 123.425 120.500 0.015 0.000 3.084 25 R HA 0.464 4.804 4.340 -0.000 0.000 0.280 25 R C 0.451 176.762 176.300 0.018 0.000 0.935 25 R CA 0.210 56.323 56.100 0.022 0.000 0.815 25 R CB 0.431 30.748 30.300 0.029 0.000 1.457 25 R HN 1.142 nan 8.270 nan 0.000 0.499 26 G N 1.424 110.237 108.800 0.021 0.000 2.686 26 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.329 26 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.329 26 G C 0.424 175.332 174.900 0.014 0.000 1.187 26 G CA 1.107 46.217 45.100 0.017 0.000 0.965 26 G HN 0.515 nan 8.290 nan 0.000 0.549 27 K N 0.789 121.197 120.400 0.012 0.000 1.965 27 K HA 0.112 4.432 4.320 -0.000 0.000 0.218 27 K C 1.785 178.390 176.600 0.009 0.000 1.048 27 K CA 1.506 57.799 56.287 0.010 0.000 0.960 27 K CB -0.392 32.114 32.500 0.010 0.000 0.732 27 K HN 0.726 nan 8.250 nan 0.000 0.444 28 K N -1.005 119.400 120.400 0.007 0.000 2.128 28 K HA -0.347 3.973 4.320 -0.000 0.000 0.209 28 K C 1.271 177.872 176.600 0.000 0.000 1.577 28 K CA 1.573 57.861 56.287 0.003 0.000 0.659 28 K CB -1.254 31.249 32.500 0.004 0.000 0.684 28 K HN 0.098 nan 8.250 nan 0.000 0.906 29 V N -2.609 117.304 119.914 -0.003 0.000 0.667 29 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 29 V C 1.806 177.895 176.094 -0.008 0.000 1.121 29 V CA 3.209 65.507 62.300 -0.004 0.000 3.173 29 V CB -1.725 30.098 31.823 0.001 0.000 0.373 29 V HN 0.747 nan 8.190 nan 0.000 0.354 30 S N -0.253 115.445 115.700 -0.004 0.000 2.528 30 S HA -0.144 4.326 4.470 -0.000 0.000 0.244 30 S C 1.194 175.788 174.600 -0.011 0.000 0.982 30 S CA 1.432 59.629 58.200 -0.005 0.000 0.953 30 S CB -0.266 62.935 63.200 0.000 0.000 0.754 30 S HN 0.678 nan 8.310 nan 0.000 0.529 31 Q N 0.146 119.938 119.800 -0.013 0.000 2.217 31 Q HA 0.405 4.745 4.340 -0.000 0.000 0.226 31 Q C 1.500 177.478 176.000 -0.037 0.000 0.875 31 Q CA -0.127 55.664 55.803 -0.020 0.000 0.974 31 Q CB -0.155 28.577 28.738 -0.010 0.000 1.079 31 Q HN 0.513 nan 8.270 nan 0.000 0.463 32 A N -0.189 122.608 122.820 -0.039 0.000 2.139 32 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 32 A C 0.865 178.404 177.584 -0.076 0.000 1.159 32 A CA 1.289 53.297 52.037 -0.049 0.000 0.662 32 A CB 0.146 19.121 19.000 -0.042 0.000 0.796 32 A HN 0.255 nan 8.150 nan 0.000 0.463 33 L N -3.782 117.383 121.223 -0.097 0.000 2.363 33 L HA 0.379 4.719 4.340 -0.000 0.000 0.239 33 L C 0.704 177.460 176.870 -0.190 0.000 1.172 33 L CA 0.344 55.080 54.840 -0.173 0.000 1.126 33 L CB -0.559 41.376 42.059 -0.208 0.000 1.616 33 L HN 0.295 nan 8.230 nan 0.000 0.457 34 D N -0.311 119.860 120.400 -0.383 0.000 4.241 34 D HA -0.325 4.315 4.640 -0.000 0.000 0.223 34 D C 1.182 177.464 176.300 -0.029 0.000 1.238 34 D CA 2.422 56.273 54.000 -0.248 0.000 2.331 34 D CB -0.578 40.230 40.800 0.013 0.000 1.209 34 D HN 0.583 nan 8.370 nan 0.000 0.407 35 I N 0.561 121.121 120.570 -0.018 0.000 3.428 35 I HA 0.031 4.201 4.170 -0.000 0.000 0.286 35 I C 1.817 177.927 176.117 -0.012 0.000 1.287 35 I CA 0.604 61.914 61.300 0.017 0.000 1.396 35 I CB 0.061 38.069 38.000 0.013 0.000 1.062 35 I HN 0.121 nan 8.210 nan 0.000 0.471 36 L N -1.511 119.671 121.223 -0.069 0.000 2.713 36 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 36 L C 2.107 178.908 176.870 -0.115 0.000 1.040 36 L CA 0.383 55.180 54.840 -0.072 0.000 0.894 36 L CB -0.116 41.898 42.059 -0.074 0.000 1.361 36 L HN -0.061 nan 8.230 nan 0.000 0.490 37 T N -0.636 113.770 114.554 -0.247 0.000 3.051 37 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 37 T C 0.317 174.829 174.700 -0.314 0.000 1.127 37 T CA 1.023 62.915 62.100 -0.348 0.000 1.107 37 T CB -0.122 68.413 68.868 -0.554 0.000 0.898 37 T HN 0.116 nan 8.240 nan 0.000 0.517 38 Y N 1.930 122.227 120.300 -0.005 0.000 2.685 38 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 38 Y C 0.361 176.258 175.900 -0.004 0.000 0.961 38 Y CA -1.445 56.653 58.100 -0.004 0.000 1.330 38 Y CB -0.293 38.165 38.460 -0.003 0.000 1.269 38 Y HN 0.113 nan 8.280 nan 0.000 0.566 39 T N -2.597 112.021 114.554 0.107 0.000 3.313 39 T HA 0.181 4.531 4.350 -0.000 0.000 0.333 39 T C -0.972 173.749 174.700 0.035 0.000 0.904 39 T CA -0.838 61.299 62.100 0.061 0.000 1.079 39 T CB 0.526 69.417 68.868 0.039 0.000 1.017 39 T HN 0.137 nan 8.240 nan 0.000 0.471 40 N N 3.411 122.134 118.700 0.038 0.000 2.439 40 N HA 0.304 5.044 4.740 -0.000 0.000 0.243 40 N C -0.858 174.660 175.510 0.012 0.000 1.088 40 N CA -0.072 52.992 53.050 0.022 0.000 0.940 40 N CB 0.418 38.921 38.487 0.027 0.000 1.180 40 N HN 0.641 nan 8.380 nan 0.000 0.505 41 K N 2.710 123.112 120.400 0.004 0.000 2.542 41 K HA 0.106 4.426 4.320 -0.000 0.000 0.259 41 K C 0.503 177.098 176.600 -0.009 0.000 0.932 41 K CA -0.683 55.603 56.287 -0.001 0.000 0.820 41 K CB 2.322 34.822 32.500 -0.000 0.000 1.345 41 K HN 0.228 nan 8.250 nan 0.000 0.432 42 K N 1.298 121.692 120.400 -0.010 0.000 2.089 42 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 42 K C 1.783 178.366 176.600 -0.027 0.000 1.048 42 K CA 2.117 58.394 56.287 -0.016 0.000 0.926 42 K CB -0.081 32.412 32.500 -0.013 0.000 0.714 42 K HN 0.716 nan 8.250 nan 0.000 0.448 43 A N 0.843 123.647 122.820 -0.026 0.000 1.940 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 43 A C 2.266 179.822 177.584 -0.045 0.000 1.176 43 A CA 2.015 54.029 52.037 -0.038 0.000 0.631 43 A CB -0.763 18.222 19.000 -0.026 0.000 0.814 43 A HN 0.475 nan 8.150 nan 0.000 0.446 44 A N -0.429 122.371 122.820 -0.033 0.000 1.865 44 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 44 A C 2.183 179.738 177.584 -0.047 0.000 1.191 44 A CA 1.971 53.986 52.037 -0.036 0.000 0.623 44 A CB -1.125 17.861 19.000 -0.024 0.000 0.826 44 A HN 0.537 nan 8.150 nan 0.000 0.444 45 V N 0.384 120.272 119.914 -0.043 0.000 2.568 45 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 45 V C 2.441 178.499 176.094 -0.060 0.000 1.072 45 V CA 1.835 64.107 62.300 -0.045 0.000 1.084 45 V CB -0.895 30.909 31.823 -0.033 0.000 0.676 45 V HN 0.542 nan 8.190 nan 0.000 0.469 46 L N 0.338 121.514 121.223 -0.077 0.000 2.095 46 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 46 L C 2.617 179.401 176.870 -0.143 0.000 1.080 46 L CA 1.378 56.143 54.840 -0.125 0.000 0.759 46 L CB -0.844 41.121 42.059 -0.158 0.000 0.914 46 L HN 0.428 nan 8.230 nan 0.000 0.439 47 V N -1.620 118.228 119.914 -0.111 0.000 2.427 47 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 47 V C 2.509 178.557 176.094 -0.076 0.000 1.051 47 V CA 1.791 64.032 62.300 -0.098 0.000 1.048 47 V CB -0.692 31.087 31.823 -0.073 0.000 0.666 47 V HN 0.443 nan 8.190 nan 0.000 0.456 48 K N 0.218 120.578 120.400 -0.068 0.000 2.002 48 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 48 K C 2.410 178.980 176.600 -0.051 0.000 1.048 48 K CA 1.550 57.801 56.287 -0.059 0.000 0.930 48 K CB -0.277 32.186 32.500 -0.062 0.000 0.714 48 K HN 0.350 nan 8.250 nan 0.000 0.438 49 K N 0.732 121.102 120.400 -0.050 0.000 2.000 49 K HA -0.187 4.133 4.320 -0.000 0.000 0.218 49 K C 2.106 178.692 176.600 -0.024 0.000 1.053 49 K CA 1.759 58.026 56.287 -0.034 0.000 0.946 49 K CB -0.878 31.605 32.500 -0.028 0.000 0.723 49 K HN 0.213 nan 8.250 nan 0.000 0.446 50 V N 2.281 122.177 119.914 -0.029 0.000 2.626 50 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 50 V C 2.256 178.337 176.094 -0.022 0.000 1.067 50 V CA 1.138 63.433 62.300 -0.008 0.000 1.081 50 V CB -0.303 31.513 31.823 -0.012 0.000 0.686 50 V HN 0.290 nan 8.190 nan 0.000 0.468 51 L N 0.442 121.643 121.223 -0.036 0.000 2.017 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 51 L C 2.475 179.329 176.870 -0.026 0.000 1.073 51 L CA 2.672 57.492 54.840 -0.034 0.000 0.745 51 L CB -1.077 40.958 42.059 -0.041 0.000 0.894 51 L HN 0.509 nan 8.230 nan 0.000 0.432 52 E N -0.531 119.652 120.200 -0.028 0.000 2.047 52 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 52 E C 2.109 178.697 176.600 -0.020 0.000 0.987 52 E CA 1.405 57.790 56.400 -0.025 0.000 0.799 52 E CB -0.106 29.577 29.700 -0.029 0.000 0.752 52 E HN 0.433 nan 8.360 nan 0.000 0.449 53 S N 1.121 116.810 115.700 -0.018 0.000 2.387 53 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 53 S C 2.105 176.698 174.600 -0.011 0.000 1.035 53 S CA 1.137 59.328 58.200 -0.015 0.000 1.014 53 S CB -0.276 62.922 63.200 -0.004 0.000 0.836 53 S HN 0.401 nan 8.310 nan 0.000 0.466 54 A N 1.423 124.238 122.820 -0.008 0.000 1.841 54 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 54 A C 2.079 179.663 177.584 -0.001 0.000 1.195 54 A CA 1.387 53.422 52.037 -0.004 0.000 0.611 54 A CB -0.798 18.197 19.000 -0.009 0.000 0.835 54 A HN 0.426 nan 8.150 nan 0.000 0.443 55 I N 0.004 120.571 120.570 -0.005 0.000 2.657 55 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 55 I C 2.301 178.419 176.117 0.000 0.000 1.212 55 I CA 1.007 62.305 61.300 -0.002 0.000 1.453 55 I CB -0.336 37.660 38.000 -0.007 0.000 1.092 55 I HN 0.286 nan 8.210 nan 0.000 0.452 56 A N -0.123 122.694 122.820 -0.006 0.000 1.970 56 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 56 A C 1.939 179.527 177.584 0.006 0.000 1.170 56 A CA 1.365 53.397 52.037 -0.010 0.000 0.645 56 A CB -0.968 18.014 19.000 -0.029 0.000 0.816 56 A HN 0.604 nan 8.150 nan 0.000 0.447 57 N N 0.313 119.021 118.700 0.013 0.000 2.617 57 N HA 0.118 4.858 4.740 -0.000 0.000 0.198 57 N C 1.152 176.691 175.510 0.050 0.000 1.317 57 N CA 0.271 53.345 53.050 0.040 0.000 0.892 57 N CB -0.003 38.503 38.487 0.032 0.000 1.041 57 N HN 0.534 nan 8.380 nan 0.000 0.450 58 A N 0.119 122.963 122.820 0.040 0.000 2.147 58 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 58 A C 1.923 179.535 177.584 0.047 0.000 1.160 58 A CA 0.616 52.674 52.037 0.036 0.000 0.781 58 A CB 0.356 19.369 19.000 0.023 0.000 0.842 58 A HN 0.089 nan 8.150 nan 0.000 0.475 59 E N -1.632 118.612 120.200 0.074 0.000 2.447 59 E HA 0.080 4.430 4.350 -0.000 0.000 0.204 59 E C 0.991 177.682 176.600 0.152 0.000 0.977 59 E CA 0.475 56.932 56.400 0.096 0.000 0.950 59 E CB 0.112 29.873 29.700 0.102 0.000 0.975 59 E HN 0.715 nan 8.360 nan 0.000 0.496 60 H N -0.147 118.924 119.070 0.000 0.000 2.367 60 H HA 0.097 4.653 4.556 0.000 0.000 0.304 60 H C 1.785 177.114 175.328 0.001 0.000 1.023 60 H CA 1.404 57.453 56.048 0.000 0.000 1.342 60 H CB 0.094 29.855 29.762 -0.000 0.000 1.486 60 H HN 0.033 nan 8.280 nan 0.000 0.596 61 N N 0.198 118.969 118.700 0.120 0.000 2.022 61 N HA -0.108 4.632 4.740 -0.000 0.000 0.195 61 N C -0.044 175.481 175.510 0.024 0.000 1.063 61 N CA 1.786 54.870 53.050 0.056 0.000 0.851 61 N CB 0.037 38.555 38.487 0.052 0.000 1.050 61 N HN 0.189 nan 8.380 nan 0.000 0.425 62 D N -2.145 118.271 120.400 0.027 0.000 2.621 62 D HA 0.378 5.018 4.640 -0.000 0.000 0.255 62 D C 0.468 176.776 176.300 0.014 0.000 1.122 62 D CA -0.300 53.709 54.000 0.014 0.000 1.096 62 D CB 0.781 41.590 40.800 0.015 0.000 1.282 62 D HN 0.369 nan 8.370 nan 0.000 0.619 63 G N -0.662 108.143 108.800 0.009 0.000 2.735 63 G HA2 0.407 4.367 3.960 -0.000 0.000 0.192 63 G HA3 0.407 4.367 3.960 -0.000 0.000 0.192 63 G C -0.434 174.474 174.900 0.012 0.000 1.547 63 G CA 0.400 45.505 45.100 0.008 0.000 1.080 63 G HN 0.892 nan 8.290 nan 0.000 0.569 64 A N 0.077 122.903 122.820 0.010 0.000 1.815 64 A HA -0.004 4.316 4.320 -0.000 0.000 0.239 64 A C 0.370 177.962 177.584 0.013 0.000 1.327 64 A CA 0.872 52.915 52.037 0.011 0.000 0.710 64 A CB -2.066 16.941 19.000 0.011 0.000 1.192 64 A HN 1.412 nan 8.150 nan 0.000 0.255 65 D N 0.584 120.992 120.400 0.012 0.000 2.319 65 D HA 0.270 4.910 4.640 -0.000 0.000 0.235 65 D C 0.249 176.555 176.300 0.012 0.000 1.304 65 D CA -0.245 53.764 54.000 0.014 0.000 0.894 65 D CB 0.163 40.970 40.800 0.012 0.000 1.183 65 D HN 0.539 nan 8.370 nan 0.000 0.472 66 I N 1.387 121.963 120.570 0.011 0.000 2.483 66 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 66 I C 0.241 176.361 176.117 0.005 0.000 1.112 66 I CA 0.671 61.975 61.300 0.007 0.000 1.350 66 I CB -0.295 37.708 38.000 0.004 0.000 1.419 66 I HN 0.580 nan 8.210 nan 0.000 0.523 67 D N 1.251 121.654 120.400 0.005 0.000 1.274 67 D HA -0.112 4.528 4.640 -0.000 0.000 0.860 67 D C 0.792 177.095 176.300 0.005 0.000 0.364 67 D CA -0.183 53.820 54.000 0.005 0.000 1.382 67 D CB -0.513 40.290 40.800 0.005 0.000 0.968 67 D HN 0.331 nan 8.370 nan 0.000 0.390 68 D N 0.537 120.941 120.400 0.006 0.000 2.230 68 D HA 0.108 4.748 4.640 -0.000 0.000 0.274 68 D C 0.705 177.010 176.300 0.007 0.000 1.222 68 D CA 0.532 54.536 54.000 0.007 0.000 0.943 68 D CB 0.334 41.139 40.800 0.007 0.000 0.920 68 D HN 0.027 nan 8.370 nan 0.000 0.300 69 L N -0.412 120.816 121.223 0.008 0.000 1.697 69 L HA -0.286 4.054 4.340 -0.000 0.000 0.351 69 L C 1.041 177.917 176.870 0.010 0.000 1.100 69 L CA 1.237 56.083 54.840 0.010 0.000 1.229 69 L CB -1.292 40.772 42.059 0.008 0.000 0.585 69 L HN 0.669 nan 8.230 nan 0.000 0.258 70 K N -1.614 118.793 120.400 0.012 0.000 2.864 70 K HA 0.276 4.596 4.320 -0.000 0.000 0.192 70 K C 0.041 176.649 176.600 0.014 0.000 1.576 70 K CA 0.673 56.968 56.287 0.013 0.000 1.283 70 K CB 0.873 33.382 32.500 0.015 0.000 1.778 70 K HN 0.427 nan 8.250 nan 0.000 0.611 71 V N 2.009 121.933 119.914 0.017 0.000 6.401 71 V HA -0.211 3.909 4.120 -0.000 0.000 0.347 71 V C 0.667 176.779 176.094 0.030 0.000 0.414 71 V CA 1.314 63.626 62.300 0.019 0.000 0.702 71 V CB -2.765 29.065 31.823 0.011 0.000 0.288 71 V HN 0.616 nan 8.190 nan 0.000 1.264 72 T N -0.580 113.995 114.554 0.035 0.000 3.139 72 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 72 T C 0.643 175.382 174.700 0.065 0.000 1.164 72 T CA 1.646 63.771 62.100 0.041 0.000 1.075 72 T CB -0.209 68.680 68.868 0.035 0.000 0.904 72 T HN 0.615 nan 8.240 nan 0.000 0.540 73 K N 0.886 121.336 120.400 0.084 0.000 2.513 73 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 73 K C -1.377 175.305 176.600 0.137 0.000 0.939 73 K CA -0.584 55.796 56.287 0.154 0.000 0.793 73 K CB 2.359 34.986 32.500 0.211 0.000 1.241 73 K HN 0.175 nan 8.250 nan 0.000 0.431 74 I N 4.027 124.718 120.570 0.201 0.000 2.667 74 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 74 I C -1.513 174.729 176.117 0.209 0.000 1.267 74 I CA -0.884 60.460 61.300 0.074 0.000 1.055 74 I CB 1.429 39.449 38.000 0.032 0.000 1.294 74 I HN 0.579 nan 8.210 nan 0.000 0.429 75 F N 5.600 125.553 119.950 0.006 0.000 2.672 75 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 75 F C -1.281 174.527 175.800 0.012 0.000 1.113 75 F CA -1.196 56.806 58.000 0.004 0.000 0.996 75 F CB 0.699 39.696 39.000 -0.005 0.000 1.286 75 F HN 0.122 nan 8.300 nan 0.000 0.441 76 V N -0.274 119.714 119.914 0.123 0.000 2.547 76 V HA 0.843 4.963 4.120 -0.000 0.000 0.299 76 V C -1.183 175.007 176.094 0.160 0.000 1.040 76 V CA -0.181 62.171 62.300 0.087 0.000 0.913 76 V CB 1.669 33.538 31.823 0.075 0.000 0.992 76 V HN 0.805 nan 8.190 nan 0.000 0.449 77 D N 2.020 122.505 120.400 0.140 0.000 2.350 77 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 77 D C -0.528 175.889 176.300 0.195 0.000 0.989 77 D CA -0.439 53.617 54.000 0.093 0.000 0.921 77 D CB 1.798 42.546 40.800 -0.088 0.000 1.297 77 D HN 0.804 nan 8.370 nan 0.000 0.490 78 E N 0.177 120.454 120.200 0.129 0.000 2.328 78 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 78 E C -0.000 176.710 176.600 0.183 0.000 1.057 78 E CA -0.166 56.309 56.400 0.125 0.000 0.916 78 E CB 0.586 30.324 29.700 0.064 0.000 0.993 78 E HN 0.437 nan 8.360 nan 0.000 0.446 79 G N 4.470 113.367 108.800 0.161 0.000 2.410 79 G HA2 0.361 4.321 3.960 -0.000 0.000 0.330 79 G HA3 0.361 4.321 3.960 -0.000 0.000 0.330 79 G C -2.486 172.354 174.900 -0.100 0.000 1.142 79 G CA -1.538 43.595 45.100 0.055 0.000 0.902 79 G HN 0.338 nan 8.290 nan 0.000 0.491 80 P HA -0.002 nan 4.420 nan 0.000 0.263 80 P C -0.131 177.084 177.300 -0.142 0.000 1.162 80 P CA 0.528 63.537 63.100 -0.152 0.000 0.758 80 P CB 0.665 32.248 31.700 -0.196 0.000 0.773 81 S N 3.501 119.159 115.700 -0.070 0.000 2.437 81 S HA 0.523 4.993 4.470 -0.000 0.000 0.305 81 S C -0.180 174.403 174.600 -0.029 0.000 1.109 81 S CA -0.756 57.416 58.200 -0.047 0.000 1.099 81 S CB 0.018 63.203 63.200 -0.025 0.000 1.004 81 S HN 0.217 nan 8.310 nan 0.000 0.475 82 M N 3.908 123.497 119.600 -0.020 0.000 2.242 82 M HA 0.322 4.802 4.480 -0.000 0.000 0.344 82 M C 0.071 176.369 176.300 -0.003 0.000 1.140 82 M CA -0.019 55.278 55.300 -0.005 0.000 1.160 82 M CB 0.646 33.249 32.600 0.005 0.000 1.491 82 M HN 0.527 nan 8.290 nan 0.000 0.459 83 K N 1.732 122.132 120.400 0.000 0.000 2.207 83 K HA 0.669 4.989 4.320 -0.000 0.000 0.255 83 K C -1.195 175.407 176.600 0.003 0.000 0.941 83 K CA -0.667 55.620 56.287 0.001 0.000 0.825 83 K CB 1.425 33.925 32.500 0.001 0.000 1.119 83 K HN 0.525 nan 8.250 nan 0.000 0.430 84 R N 2.877 123.378 120.500 0.002 0.000 2.604 84 R HA 0.445 4.785 4.340 -0.000 0.000 0.270 84 R C -1.112 175.189 176.300 0.002 0.000 1.052 84 R CA -0.483 55.619 56.100 0.003 0.000 0.902 84 R CB 1.106 31.408 30.300 0.003 0.000 1.233 84 R HN 0.599 nan 8.270 nan 0.000 0.455 85 I N 2.316 122.887 120.570 0.002 0.000 2.764 85 I HA 0.387 4.557 4.170 -0.000 0.000 0.294 85 I C 0.033 176.151 176.117 0.002 0.000 1.045 85 I CA -0.589 60.712 61.300 0.002 0.000 1.340 85 I CB 1.036 39.037 38.000 0.002 0.000 1.436 85 I HN 0.462 nan 8.210 nan 0.000 0.567 86 M N 6.896 126.497 119.600 0.002 0.000 2.035 86 M HA 0.442 4.922 4.480 -0.000 0.000 0.286 86 M C -2.671 173.630 176.300 0.002 0.000 0.907 86 M CA -1.983 53.318 55.300 0.002 0.000 0.935 86 M CB 1.315 33.916 32.600 0.002 0.000 1.557 86 M HN 0.034 nan 8.290 nan 0.000 0.426 87 P HA 0.191 nan 4.420 nan 0.000 0.262 87 P C -0.642 176.659 177.300 0.001 0.000 1.199 87 P CA 0.213 63.314 63.100 0.001 0.000 0.763 87 P CB 0.594 32.295 31.700 0.001 0.000 0.790 88 R N 2.441 122.942 120.500 0.001 0.000 3.482 88 R HA 0.654 4.994 4.340 -0.000 0.000 0.231 88 R C -0.289 176.012 176.300 0.001 0.000 1.451 88 R CA -1.008 55.093 56.100 0.001 0.000 0.961 88 R CB 0.366 30.667 30.300 0.001 0.000 1.579 88 R HN 0.283 nan 8.270 nan 0.000 0.491 89 A N 2.111 124.932 122.820 0.001 0.000 2.981 89 A HA 0.162 4.482 4.320 -0.000 0.000 0.280 89 A C -0.176 177.408 177.584 0.001 0.000 1.797 89 A CA 0.569 52.606 52.037 0.001 0.000 1.456 89 A CB -0.713 18.288 19.000 0.001 0.000 1.057 89 A HN 0.698 nan 8.150 nan 0.000 0.602 90 K N -0.423 119.977 120.400 0.001 0.000 3.548 90 K HA -0.180 4.140 4.320 -0.000 0.000 0.296 90 K C 0.824 177.424 176.600 0.001 0.000 1.324 90 K CA 1.575 57.862 56.287 0.001 0.000 0.976 90 K CB -1.956 30.545 32.500 0.001 0.000 1.294 90 K HN 2.142 nan 8.250 nan 0.000 0.464 91 G N 0.049 108.850 108.800 0.001 0.000 2.167 91 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.194 91 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.194 91 G C 0.434 175.335 174.900 0.001 0.000 1.027 91 G CA 0.473 45.574 45.100 0.001 0.000 0.717 91 G HN 0.211 nan 8.290 nan 0.000 0.501 92 R N 0.502 121.002 120.500 0.001 0.000 2.066 92 R HA 0.507 4.847 4.340 -0.000 0.000 0.224 92 R C 1.711 178.012 176.300 0.001 0.000 1.122 92 R CA 1.909 58.010 56.100 0.001 0.000 0.974 92 R CB -0.162 30.139 30.300 0.001 0.000 0.871 92 R HN 0.973 nan 8.270 nan 0.000 0.435 93 A N 1.615 124.436 122.820 0.001 0.000 2.444 93 A HA 0.431 4.751 4.320 -0.000 0.000 0.332 93 A C -1.533 176.052 177.584 0.001 0.000 1.430 93 A CA -0.493 51.545 52.037 0.001 0.000 0.975 93 A CB -0.069 18.932 19.000 0.001 0.000 1.147 93 A HN 0.435 nan 8.150 nan 0.000 0.524 94 D N 1.063 121.464 120.400 0.001 0.000 2.333 94 D HA 0.327 4.967 4.640 -0.000 0.000 0.225 94 D C 0.045 176.346 176.300 0.001 0.000 1.345 94 D CA -0.524 53.477 54.000 0.001 0.000 0.971 94 D CB 0.723 41.524 40.800 0.002 0.000 1.451 94 D HN 0.358 nan 8.370 nan 0.000 0.561 95 R N 1.148 121.649 120.500 0.001 0.000 2.789 95 R HA 0.441 4.781 4.340 -0.000 0.000 0.166 95 R C -0.162 176.139 176.300 0.001 0.000 0.957 95 R CA -0.290 55.811 56.100 0.001 0.000 1.084 95 R CB 0.547 30.848 30.300 0.001 0.000 1.312 95 R HN 0.474 nan 8.270 nan 0.000 0.546 96 I N 3.689 124.260 120.570 0.001 0.000 7.658 96 I HA -0.256 3.914 4.170 -0.000 0.000 0.126 96 I C -1.167 174.950 176.117 0.000 0.000 1.662 96 I CA 0.467 61.768 61.300 0.001 0.000 2.297 96 I CB -0.419 37.582 38.000 0.002 0.000 3.355 96 I HN 0.282 nan 8.210 nan 0.000 0.241 97 L N 7.789 129.012 121.223 -0.000 0.000 2.316 97 L HA 0.340 4.680 4.340 -0.000 0.000 0.280 97 L C 1.384 178.252 176.870 -0.003 0.000 1.006 97 L CA -1.086 53.752 54.840 -0.002 0.000 0.836 97 L CB 1.446 43.504 42.059 -0.003 0.000 1.221 97 L HN 0.470 nan 8.230 nan 0.000 0.418 98 K N 2.432 122.830 120.400 -0.003 0.000 2.074 98 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 98 K C 0.417 177.013 176.600 -0.007 0.000 1.048 98 K CA 0.719 57.005 56.287 -0.003 0.000 0.926 98 K CB -0.198 32.302 32.500 -0.000 0.000 0.713 98 K HN 0.554 nan 8.250 nan 0.000 0.444 99 R N -0.626 119.865 120.500 -0.014 0.000 1.052 99 R HA -0.151 4.189 4.340 -0.000 0.000 0.427 99 R C 0.053 176.337 176.300 -0.026 0.000 1.365 99 R CA 1.065 57.153 56.100 -0.019 0.000 1.346 99 R CB -1.334 28.962 30.300 -0.006 0.000 3.713 99 R HN 0.558 nan 8.270 nan 0.000 0.503 100 T N -2.008 112.521 114.554 -0.043 0.000 2.696 100 T HA 0.831 5.181 4.350 -0.000 0.000 0.291 100 T C -0.276 174.398 174.700 -0.043 0.000 1.095 100 T CA -0.066 62.000 62.100 -0.056 0.000 1.026 100 T CB 2.220 71.015 68.868 -0.122 0.000 1.390 100 T HN 1.068 nan 8.240 nan 0.000 0.513 101 S N -0.913 114.741 115.700 -0.077 0.000 3.003 101 S HA 0.764 5.234 4.470 -0.000 0.000 0.313 101 S C -0.909 173.571 174.600 -0.200 0.000 1.230 101 S CA -0.658 57.547 58.200 0.008 0.000 0.977 101 S CB 1.119 64.358 63.200 0.066 0.000 1.340 101 S HN 1.060 nan 8.310 nan 0.000 0.608 102 H N -1.259 117.844 119.070 0.056 0.000 4.959 102 H HA 0.781 5.337 4.556 0.000 0.000 0.286 102 H C 0.203 175.492 175.328 -0.065 0.000 1.272 102 H CA 0.249 56.351 56.048 0.089 0.000 0.338 102 H CB 0.027 29.832 29.762 0.072 0.000 1.461 102 H HN 0.632 nan 8.280 nan 0.000 0.496 103 I N -1.796 118.812 120.570 0.063 0.000 5.468 103 I HA -0.088 4.082 4.170 -0.000 0.000 0.321 103 I C -0.810 175.136 176.117 -0.285 0.000 0.871 103 I CA 1.518 62.750 61.300 -0.113 0.000 1.720 103 I CB -0.544 37.383 38.000 -0.122 0.000 2.590 103 I HN 0.800 nan 8.210 nan 0.000 0.859 104 T N 0.456 114.861 114.554 -0.249 0.000 3.219 104 T HA -0.124 4.226 4.350 -0.000 0.000 0.433 104 T C 0.090 174.564 174.700 -0.377 0.000 0.771 104 T CA 0.605 62.475 62.100 -0.384 0.000 2.178 104 T CB -3.021 65.386 68.868 -0.768 0.000 1.666 104 T HN 0.434 nan 8.240 nan 0.000 0.607 105 V N 1.926 121.734 119.914 -0.176 0.000 2.732 105 V HA 0.634 4.754 4.120 -0.000 0.000 0.297 105 V C 0.837 176.901 176.094 -0.050 0.000 1.060 105 V CA -0.640 61.597 62.300 -0.105 0.000 1.038 105 V CB 1.682 33.467 31.823 -0.063 0.000 1.003 105 V HN 0.719 nan 8.190 nan 0.000 0.481 106 V N 3.781 123.689 119.914 -0.010 0.000 3.007 106 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 106 V C -0.702 175.405 176.094 0.021 0.000 1.120 106 V CA -0.639 61.673 62.300 0.021 0.000 0.980 106 V CB 2.364 34.224 31.823 0.060 0.000 1.033 106 V HN 0.801 nan 8.190 nan 0.000 0.429 107 V N 0.566 120.493 119.914 0.021 0.000 2.711 107 V HA 1.009 5.129 4.120 -0.000 0.000 0.304 107 V C -0.445 175.661 176.094 0.020 0.000 1.097 107 V CA 0.031 62.342 62.300 0.018 0.000 0.906 107 V CB 1.200 33.030 31.823 0.011 0.000 1.015 107 V HN 1.138 nan 8.190 nan 0.000 0.427 108 S N 2.623 118.335 115.700 0.019 0.000 3.287 108 S HA 0.699 5.169 4.470 -0.000 0.000 0.324 108 S C -0.659 173.950 174.600 0.015 0.000 1.205 108 S CA -0.142 58.068 58.200 0.018 0.000 1.020 108 S CB 1.020 64.232 63.200 0.021 0.000 1.398 108 S HN 1.251 nan 8.310 nan 0.000 0.679 109 D N -0.000 120.408 120.400 0.014 0.000 2.423 109 D HA 0.678 5.318 4.640 -0.000 0.000 0.255 109 D C -0.114 176.193 176.300 0.012 0.000 1.174 109 D CA -0.574 53.433 54.000 0.012 0.000 1.008 109 D CB 0.429 41.235 40.800 0.010 0.000 1.101 109 D HN 0.482 nan 8.370 nan 0.000 0.516 110 R N 0.000 120.506 120.500 0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.305 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535