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 2exv_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEVLAKNK GCVACHAIDT KMVGPAYKDV AAKFAGQAGA EAELAQRIKN DATA SEQUENCE GSQGVWGPIP MPPNAVSDDE AQTLAKWVLS QK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.527 176.600 -0.122 0.000 1.382 1 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 1 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 2 D N 2.489 122.809 120.400 -0.134 0.000 2.533 2 D HA 0.076 4.723 4.640 0.012 0.000 0.236 2 D C -1.523 174.594 176.300 -0.306 0.000 1.137 2 D CA -1.114 52.772 54.000 -0.190 0.000 0.867 2 D CB 1.017 41.722 40.800 -0.158 0.000 1.170 2 D HN -0.009 nan 8.370 nan 0.000 0.474 3 P HA -0.082 nan 4.420 nan 0.000 0.218 3 P C 0.844 177.576 177.300 -0.946 0.000 1.149 3 P CA 0.973 63.623 63.100 -0.751 0.000 0.817 3 P CB 0.258 31.278 31.700 -1.133 0.000 0.785 4 E N -0.659 119.031 120.200 -0.850 0.000 2.208 4 E HA -0.074 4.283 4.350 0.012 0.000 0.193 4 E C 1.908 178.324 176.600 -0.307 0.000 0.988 4 E CA 0.718 56.771 56.400 -0.579 0.000 0.828 4 E CB -0.397 29.134 29.700 -0.282 0.000 0.763 4 E HN 0.076 nan 8.360 nan 0.000 0.478 5 V N 1.579 121.337 119.914 -0.260 0.000 2.307 5 V HA -0.240 3.887 4.120 0.012 0.000 0.245 5 V C 2.334 178.336 176.094 -0.153 0.000 1.045 5 V CA 1.327 63.529 62.300 -0.162 0.000 1.024 5 V CB -0.357 31.388 31.823 -0.129 0.000 0.651 5 V HN 0.273 nan 8.190 nan 0.000 0.449 6 L N 0.034 121.138 121.223 -0.197 0.000 2.042 6 L HA -0.225 4.122 4.340 0.012 0.000 0.210 6 L C 2.713 179.504 176.870 -0.132 0.000 1.076 6 L CA 1.736 56.482 54.840 -0.157 0.000 0.749 6 L CB -0.758 41.195 42.059 -0.177 0.000 0.893 6 L HN 0.395 nan 8.230 nan 0.000 0.432 7 A N -0.177 122.529 122.820 -0.190 0.000 1.940 7 A HA -0.268 4.059 4.320 0.012 0.000 0.219 7 A C 2.396 179.978 177.584 -0.003 0.000 1.176 7 A CA 2.089 54.084 52.037 -0.070 0.000 0.631 7 A CB -0.426 18.544 19.000 -0.050 0.000 0.814 7 A HN 0.394 nan 8.150 nan 0.000 0.446 8 K N -0.631 119.748 120.400 -0.036 0.000 2.007 8 K HA -0.146 4.181 4.320 0.012 0.000 0.206 8 K C 1.630 178.222 176.600 -0.013 0.000 1.047 8 K CA 1.420 57.700 56.287 -0.012 0.000 0.937 8 K CB -0.263 32.221 32.500 -0.025 0.000 0.718 8 K HN 0.367 nan 8.250 nan 0.000 0.438 9 N N 0.967 119.648 118.700 -0.032 0.000 2.223 9 N HA -0.096 4.651 4.740 0.012 0.000 0.185 9 N C 0.997 176.497 175.510 -0.017 0.000 1.016 9 N CA 0.969 54.003 53.050 -0.027 0.000 0.863 9 N CB 0.078 38.542 38.487 -0.039 0.000 0.983 9 N HN 0.159 nan 8.380 nan 0.000 0.429 10 K N -0.240 120.151 120.400 -0.016 0.000 2.387 10 K HA 0.213 4.540 4.320 0.012 0.000 0.198 10 K C 0.802 177.414 176.600 0.019 0.000 1.022 10 K CA 0.129 56.414 56.287 -0.003 0.000 1.128 10 K CB 0.303 32.795 32.500 -0.012 0.000 0.853 10 K HN 0.239 nan 8.250 nan 0.000 0.523 11 G N 0.971 109.786 108.800 0.025 0.000 2.179 11 G HA2 -0.337 3.630 3.960 0.012 0.000 0.260 11 G HA3 -0.337 3.630 3.960 0.012 0.000 0.260 11 G C 1.225 176.168 174.900 0.072 0.000 0.977 11 G CA 0.448 45.571 45.100 0.038 0.000 0.641 11 G HN 0.331 nan 8.290 nan 0.000 0.533 12 C N 0.308 119.671 119.300 0.105 0.000 2.411 12 C HA 0.018 4.485 4.460 0.012 0.000 0.279 12 C C 3.013 178.122 174.990 0.199 0.000 1.288 12 C CA 1.527 60.666 59.018 0.202 0.000 1.764 12 C CB -1.464 26.423 27.740 0.244 0.000 1.974 12 C HN 1.148 nan 8.230 nan 0.000 0.498 13 V N 0.431 120.424 119.914 0.132 0.000 2.913 13 V HA 0.006 4.133 4.120 0.012 0.000 0.260 13 V C 2.360 178.481 176.094 0.045 0.000 1.098 13 V CA 1.879 64.236 62.300 0.095 0.000 1.121 13 V CB -1.386 30.480 31.823 0.072 0.000 0.714 13 V HN 0.431 nan 8.190 nan 0.000 0.487 14 A N -1.051 121.791 122.820 0.038 0.000 2.015 14 A HA -0.089 4.238 4.320 0.012 0.000 0.219 14 A C 2.068 179.634 177.584 -0.030 0.000 1.163 14 A CA 1.943 53.984 52.037 0.005 0.000 0.646 14 A CB -0.724 18.280 19.000 0.008 0.000 0.806 14 A HN 0.694 nan 8.150 nan 0.000 0.448 15 C N -1.823 117.450 119.300 -0.044 0.000 3.724 15 C HA 0.388 4.855 4.460 0.012 0.000 0.327 15 C C 0.239 175.011 174.990 -0.363 0.000 1.490 15 C CA -0.543 58.365 59.018 -0.184 0.000 1.825 15 C CB -0.654 26.958 27.740 -0.213 0.000 2.613 15 C HN 0.559 nan 8.230 nan 0.000 0.692 16 H N -0.020 118.962 119.070 -0.146 0.000 2.930 16 H HA 0.647 5.209 4.556 0.010 0.000 0.371 16 H C -0.633 174.484 175.328 -0.352 0.000 1.169 16 H CA 0.182 56.022 56.048 -0.346 0.000 1.157 16 H CB 2.004 31.435 29.762 -0.552 0.000 1.789 16 H HN 0.269 nan 8.280 nan 0.000 0.547 17 A N 1.933 124.579 122.820 -0.290 0.000 2.430 17 A HA 0.465 4.792 4.320 0.012 0.000 0.300 17 A C 0.872 178.269 177.584 -0.312 0.000 1.124 17 A CA -0.673 51.243 52.037 -0.200 0.000 0.766 17 A CB 0.918 19.862 19.000 -0.094 0.000 1.328 17 A HN 0.693 nan 8.150 nan 0.000 0.424 18 I N -0.158 120.377 120.570 -0.059 0.000 2.252 18 I HA -0.145 4.033 4.170 0.012 0.000 0.245 18 I C 0.830 176.919 176.117 -0.046 0.000 1.102 18 I CA 1.431 62.740 61.300 0.016 0.000 1.385 18 I CB 0.103 38.168 38.000 0.108 0.000 1.064 18 I HN 0.598 nan 8.210 nan 0.000 0.414 19 D N -0.631 119.748 120.400 -0.036 0.000 2.469 19 D HA 0.161 4.808 4.640 0.012 0.000 0.213 19 D C 0.087 176.369 176.300 -0.031 0.000 1.135 19 D CA 0.426 54.412 54.000 -0.024 0.000 0.834 19 D CB 1.008 41.807 40.800 -0.002 0.000 1.009 19 D HN 0.163 nan 8.370 nan 0.000 0.507 20 T N 0.562 115.084 114.554 -0.054 0.000 2.886 20 T HA 0.196 4.553 4.350 0.012 0.000 0.292 20 T C -0.253 174.403 174.700 -0.074 0.000 1.012 20 T CA -0.639 61.433 62.100 -0.047 0.000 0.982 20 T CB 2.954 71.800 68.868 -0.037 0.000 1.018 20 T HN -0.219 nan 8.240 nan 0.000 0.451 21 K N 3.856 124.225 120.400 -0.050 0.000 2.383 21 K HA 0.387 4.714 4.320 0.012 0.000 0.286 21 K C -0.076 176.479 176.600 -0.075 0.000 1.051 21 K CA 0.152 56.404 56.287 -0.058 0.000 0.974 21 K CB 0.364 32.861 32.500 -0.005 0.000 0.968 21 K HN 0.561 nan 8.250 nan 0.000 0.475 22 M N 2.202 121.728 119.600 -0.123 0.000 2.317 22 M HA 0.116 4.603 4.480 0.012 0.000 0.218 22 M C 1.443 177.663 176.300 -0.134 0.000 1.049 22 M CA -0.606 54.620 55.300 -0.122 0.000 1.855 22 M CB 0.151 32.662 32.600 -0.148 0.000 1.158 22 M HN 0.270 nan 8.290 nan 0.000 0.904 23 V N 0.210 120.018 119.914 -0.176 0.000 2.323 23 V HA 0.019 4.147 4.120 0.012 0.000 0.244 23 V C 1.168 177.132 176.094 -0.217 0.000 1.041 23 V CA 1.424 63.628 62.300 -0.160 0.000 1.025 23 V CB -1.264 30.464 31.823 -0.158 0.000 0.656 23 V HN 0.748 nan 8.190 nan 0.000 0.451 24 G N 0.838 109.372 108.800 -0.443 0.000 2.477 24 G HA2 0.510 4.477 3.960 0.012 0.000 0.304 24 G HA3 0.510 4.477 3.960 0.012 0.000 0.304 24 G C -2.732 171.922 174.900 -0.411 0.000 1.175 24 G CA -1.121 43.634 45.100 -0.574 0.000 0.907 24 G HN 0.232 nan 8.290 nan 0.000 0.509 25 P HA 0.268 nan 4.420 nan 0.000 0.269 25 P C 0.052 177.171 177.300 -0.303 0.000 1.215 25 P CA -0.102 62.646 63.100 -0.586 0.000 0.780 25 P CB 0.785 31.561 31.700 -1.541 0.000 0.898 26 A N 2.485 125.152 122.820 -0.255 0.000 2.498 26 A HA 0.051 4.378 4.320 0.012 0.000 0.239 26 A C 0.997 178.468 177.584 -0.189 0.000 1.068 26 A CA -0.011 51.890 52.037 -0.226 0.000 0.766 26 A CB -0.694 18.232 19.000 -0.123 0.000 1.003 26 A HN 0.622 nan 8.150 nan 0.000 0.497 27 Y N 1.372 121.579 120.300 -0.155 0.000 2.224 27 Y HA -0.243 4.316 4.550 0.014 0.000 0.289 27 Y C 2.443 178.218 175.900 -0.210 0.000 1.146 27 Y CA 1.558 59.508 58.100 -0.250 0.000 1.182 27 Y CB -0.026 38.209 38.460 -0.374 0.000 0.983 27 Y HN 0.861 nan 8.280 nan 0.000 0.524 28 K N 0.702 121.095 120.400 -0.011 0.000 2.074 28 K HA -0.243 4.084 4.320 0.012 0.000 0.209 28 K C 1.115 177.732 176.600 0.028 0.000 1.048 28 K CA 2.260 58.537 56.287 -0.017 0.000 0.926 28 K CB -0.187 32.304 32.500 -0.014 0.000 0.713 28 K HN 0.210 nan 8.250 nan 0.000 0.444 29 D N 0.418 120.840 120.400 0.037 0.000 2.149 29 D HA -0.091 4.556 4.640 0.012 0.000 0.201 29 D C 2.084 178.517 176.300 0.222 0.000 0.972 29 D CA 0.954 55.038 54.000 0.141 0.000 0.835 29 D CB -0.120 40.786 40.800 0.177 0.000 0.966 29 D HN 0.081 nan 8.370 nan 0.000 0.476 30 V N 1.798 121.739 119.914 0.044 0.000 2.255 30 V HA -0.276 3.851 4.120 0.012 0.000 0.247 30 V C 2.615 178.882 176.094 0.288 0.000 1.051 30 V CA 1.961 64.357 62.300 0.162 0.000 1.018 30 V CB -0.948 30.839 31.823 -0.060 0.000 0.641 30 V HN 0.178 nan 8.190 nan 0.000 0.445 31 A N 0.077 122.961 122.820 0.107 0.000 1.892 31 A HA -0.208 4.119 4.320 0.012 0.000 0.218 31 A C 2.443 180.107 177.584 0.134 0.000 1.188 31 A CA 2.580 54.662 52.037 0.074 0.000 0.631 31 A CB -0.968 18.016 19.000 -0.026 0.000 0.822 31 A HN 0.617 nan 8.150 nan 0.000 0.447 32 A N -0.595 122.303 122.820 0.130 0.000 1.877 32 A HA -0.168 4.159 4.320 0.012 0.000 0.216 32 A C 2.102 179.769 177.584 0.138 0.000 1.186 32 A CA 2.370 54.476 52.037 0.115 0.000 0.620 32 A CB -0.457 18.604 19.000 0.103 0.000 0.822 32 A HN 0.469 nan 8.150 nan 0.000 0.443 33 K N -1.012 119.525 120.400 0.228 0.000 2.026 33 K HA -0.077 4.250 4.320 0.012 0.000 0.208 33 K C 1.098 177.685 176.600 -0.022 0.000 1.048 33 K CA 1.743 58.106 56.287 0.127 0.000 0.929 33 K CB -0.418 32.264 32.500 0.304 0.000 0.713 33 K HN 0.420 nan 8.250 nan 0.000 0.439 34 F N 0.577 120.587 119.950 0.101 0.000 2.797 34 F HA 0.338 4.871 4.527 0.010 0.000 0.302 34 F C 0.571 176.393 175.800 0.036 0.000 1.130 34 F CA -0.192 57.848 58.000 0.067 0.000 1.387 34 F CB -0.369 38.671 39.000 0.067 0.000 1.107 34 F HN -0.078 nan 8.300 nan 0.000 0.577 35 A N 0.234 123.149 122.820 0.159 0.000 2.546 35 A HA 0.391 4.718 4.320 0.012 0.000 0.243 35 A C 1.575 179.192 177.584 0.055 0.000 1.063 35 A CA 0.681 52.771 52.037 0.089 0.000 0.757 35 A CB -0.712 18.325 19.000 0.061 0.000 0.991 35 A HN 0.927 nan 8.150 nan 0.000 0.503 36 G N 1.327 110.155 108.800 0.048 0.000 2.143 36 G HA2 -0.219 3.748 3.960 0.012 0.000 0.248 36 G HA3 -0.219 3.748 3.960 0.012 0.000 0.248 36 G C 0.038 174.956 174.900 0.030 0.000 0.991 36 G CA 0.652 45.770 45.100 0.029 0.000 0.689 36 G HN 0.969 nan 8.290 nan 0.000 0.522 37 Q N -0.065 119.768 119.800 0.055 0.000 2.322 37 Q HA 0.674 5.021 4.340 0.012 0.000 0.265 37 Q C 0.402 176.446 176.000 0.073 0.000 0.985 37 Q CA -0.141 55.698 55.803 0.059 0.000 0.849 37 Q CB 1.889 30.672 28.738 0.075 0.000 1.274 37 Q HN 0.702 nan 8.270 nan 0.000 0.449 38 A N 1.379 124.230 122.820 0.052 0.000 2.498 38 A HA 0.451 4.778 4.320 0.012 0.000 0.239 38 A C 1.176 178.797 177.584 0.061 0.000 1.068 38 A CA 0.836 52.902 52.037 0.048 0.000 0.766 38 A CB -0.370 18.649 19.000 0.033 0.000 1.003 38 A HN 1.058 nan 8.150 nan 0.000 0.497 39 G N 0.454 109.286 108.800 0.052 0.000 2.155 39 G HA2 -0.035 3.932 3.960 0.012 0.000 0.257 39 G HA3 -0.035 3.932 3.960 0.012 0.000 0.257 39 G C 1.075 176.015 174.900 0.067 0.000 0.983 39 G CA 1.150 46.281 45.100 0.051 0.000 0.676 39 G HN 1.956 nan 8.290 nan 0.000 0.528 40 A N -0.113 122.762 122.820 0.091 0.000 1.902 40 A HA 0.084 4.412 4.320 0.012 0.000 0.217 40 A C 1.987 179.573 177.584 0.005 0.000 1.181 40 A CA 2.290 54.396 52.037 0.116 0.000 0.623 40 A CB -0.355 18.762 19.000 0.194 0.000 0.818 40 A HN 0.742 nan 8.150 nan 0.000 0.443 41 E N -0.171 120.028 120.200 -0.002 0.000 2.051 41 E HA -0.147 4.210 4.350 0.012 0.000 0.192 41 E C 2.148 178.728 176.600 -0.033 0.000 0.991 41 E CA 1.175 57.556 56.400 -0.032 0.000 0.799 41 E CB -0.264 29.427 29.700 -0.016 0.000 0.748 41 E HN 0.538 nan 8.360 nan 0.000 0.449 42 A N 1.182 123.996 122.820 -0.010 0.000 1.898 42 A HA -0.233 4.094 4.320 0.012 0.000 0.216 42 A C 2.110 179.689 177.584 -0.008 0.000 1.181 42 A CA 1.649 53.683 52.037 -0.006 0.000 0.620 42 A CB -0.632 18.372 19.000 0.007 0.000 0.819 42 A HN 0.486 nan 8.150 nan 0.000 0.442 43 E N 0.055 120.256 120.200 0.002 0.000 2.051 43 E HA -0.180 4.177 4.350 0.012 0.000 0.192 43 E C 1.946 178.521 176.600 -0.042 0.000 0.991 43 E CA 1.240 57.645 56.400 0.008 0.000 0.799 43 E CB -0.239 29.497 29.700 0.060 0.000 0.748 43 E HN 0.600 nan 8.360 nan 0.000 0.449 44 L N 0.422 121.578 121.223 -0.112 0.000 2.093 44 L HA -0.127 4.220 4.340 0.012 0.000 0.208 44 L C 2.769 179.575 176.870 -0.106 0.000 1.085 44 L CA 0.926 55.659 54.840 -0.179 0.000 0.755 44 L CB -0.587 41.302 42.059 -0.283 0.000 0.904 44 L HN 0.243 nan 8.230 nan 0.000 0.435 45 A N 0.883 123.659 122.820 -0.074 0.000 1.883 45 A HA -0.295 4.033 4.320 0.012 0.000 0.217 45 A C 2.172 179.737 177.584 -0.032 0.000 1.186 45 A CA 2.059 54.066 52.037 -0.050 0.000 0.624 45 A CB -0.585 18.394 19.000 -0.035 0.000 0.822 45 A HN 0.592 nan 8.150 nan 0.000 0.444 46 Q N -0.312 119.475 119.800 -0.021 0.000 2.119 46 Q HA -0.097 4.250 4.340 0.012 0.000 0.201 46 Q C 1.963 177.962 176.000 -0.001 0.000 0.972 46 Q CA 1.772 57.571 55.803 -0.006 0.000 0.847 46 Q CB -0.395 28.346 28.738 0.005 0.000 0.903 46 Q HN 0.626 nan 8.270 nan 0.000 0.433 47 R N 0.182 120.678 120.500 -0.007 0.000 2.092 47 R HA 0.052 4.400 4.340 0.012 0.000 0.231 47 R C 2.335 178.638 176.300 0.005 0.000 1.119 47 R CA 1.477 57.581 56.100 0.006 0.000 0.970 47 R CB -0.387 29.917 30.300 0.006 0.000 0.864 47 R HN 0.358 nan 8.270 nan 0.000 0.440 48 I N 1.005 121.564 120.570 -0.018 0.000 2.226 48 I HA -0.302 3.875 4.170 0.012 0.000 0.245 48 I C 2.686 178.805 176.117 0.003 0.000 1.100 48 I CA 1.365 62.659 61.300 -0.011 0.000 1.374 48 I CB -0.190 37.786 38.000 -0.040 0.000 1.057 48 I HN 0.139 nan 8.210 nan 0.000 0.413 49 K N 0.748 121.146 120.400 -0.002 0.000 2.031 49 K HA -0.114 4.213 4.320 0.012 0.000 0.205 49 K C 1.551 178.158 176.600 0.011 0.000 1.049 49 K CA 1.372 57.660 56.287 0.002 0.000 0.939 49 K CB 0.083 32.581 32.500 -0.003 0.000 0.717 49 K HN 0.290 nan 8.250 nan 0.000 0.438 50 N N -0.075 118.633 118.700 0.013 0.000 2.299 50 N HA 0.072 4.819 4.740 0.012 0.000 0.187 50 N C 0.392 175.917 175.510 0.026 0.000 1.099 50 N CA 0.877 53.938 53.050 0.018 0.000 0.867 50 N CB 1.019 39.517 38.487 0.018 0.000 0.974 50 N HN 0.373 nan 8.380 nan 0.000 0.477 51 G N 0.759 109.579 108.800 0.032 0.000 2.746 51 G HA2 -0.066 3.901 3.960 0.012 0.000 0.685 51 G HA3 -0.066 3.901 3.960 0.012 0.000 0.685 51 G C -0.575 174.356 174.900 0.051 0.000 1.350 51 G CA -0.186 44.940 45.100 0.044 0.000 0.837 51 G HN 0.599 nan 8.290 nan 0.000 0.564 52 S N -0.981 114.758 115.700 0.064 0.000 2.643 52 S HA 0.827 5.304 4.470 0.012 0.000 0.270 52 S C -0.980 173.668 174.600 0.081 0.000 1.166 52 S CA 0.366 58.611 58.200 0.075 0.000 0.815 52 S CB 2.290 65.547 63.200 0.095 0.000 1.139 52 S HN 1.904 nan 8.310 nan 0.000 0.472 53 Q N -0.550 119.301 119.800 0.084 0.000 2.352 53 Q HA 0.509 4.857 4.340 0.012 0.000 0.270 53 Q C 0.221 176.275 176.000 0.090 0.000 1.006 53 Q CA 0.058 55.912 55.803 0.085 0.000 0.880 53 Q CB 1.155 29.930 28.738 0.061 0.000 1.392 53 Q HN 2.219 nan 8.270 nan 0.000 0.401 54 G N 1.387 110.248 108.800 0.102 0.000 2.157 54 G HA2 -0.240 3.727 3.960 0.012 0.000 0.239 54 G HA3 -0.240 3.727 3.960 0.012 0.000 0.239 54 G C 0.356 175.319 174.900 0.106 0.000 0.982 54 G CA 0.408 45.560 45.100 0.086 0.000 0.650 54 G HN 0.509 nan 8.290 nan 0.000 0.527 55 V N -0.866 119.150 119.914 0.170 0.000 2.346 55 V HA 0.087 4.214 4.120 0.012 0.000 0.244 55 V C 2.037 178.286 176.094 0.258 0.000 1.037 55 V CA 2.192 64.628 62.300 0.227 0.000 1.029 55 V CB -0.243 31.772 31.823 0.319 0.000 0.663 55 V HN 0.602 nan 8.190 nan 0.000 0.454 56 W N -0.379 120.976 121.300 0.093 0.000 2.901 56 W HA 0.494 5.152 4.660 -0.003 0.000 0.281 56 W C 0.598 177.146 176.519 0.048 0.000 1.167 56 W CA 0.939 58.332 57.345 0.080 0.000 1.506 56 W CB 1.330 30.852 29.460 0.103 0.000 0.985 56 W HN 0.317 nan 8.180 nan 0.000 0.590 57 G N -0.077 108.853 108.800 0.217 0.000 2.321 57 G HA2 0.095 4.062 3.960 0.012 0.000 0.296 57 G HA3 0.095 4.062 3.960 0.012 0.000 0.296 57 G C -2.534 172.428 174.900 0.103 0.000 1.287 57 G CA -0.363 44.811 45.100 0.124 0.000 0.846 57 G HN -0.346 nan 8.290 nan 0.000 0.508 58 P HA 0.180 nan 4.420 nan 0.000 0.231 58 P C 0.728 178.061 177.300 0.054 0.000 1.168 58 P CA 0.338 63.471 63.100 0.054 0.000 0.779 58 P CB 0.300 32.022 31.700 0.037 0.000 0.844 59 I N 3.198 123.805 120.570 0.062 0.000 2.471 59 I HA 0.138 4.315 4.170 0.012 0.000 0.286 59 I C -1.941 174.209 176.117 0.054 0.000 1.079 59 I CA -2.135 59.193 61.300 0.046 0.000 1.398 59 I CB 0.300 38.320 38.000 0.034 0.000 1.403 59 I HN -0.097 nan 8.210 nan 0.000 0.530 60 P HA 0.205 nan 4.420 nan 0.000 0.282 60 P C -0.765 176.561 177.300 0.044 0.000 1.249 60 P CA -0.745 62.385 63.100 0.049 0.000 0.806 60 P CB 0.999 32.723 31.700 0.040 0.000 0.984 61 M N 4.342 123.978 119.600 0.059 0.000 2.120 61 M HA 0.338 4.825 4.480 0.012 0.000 0.354 61 M C -2.460 173.871 176.300 0.052 0.000 1.287 61 M CA -1.992 53.345 55.300 0.061 0.000 1.103 61 M CB 0.806 33.464 32.600 0.095 0.000 1.623 61 M HN 0.147 nan 8.290 nan 0.000 0.471 62 P HA 0.332 nan 4.420 nan 0.000 0.274 62 P C -2.658 174.665 177.300 0.037 0.000 1.246 62 P CA -0.922 62.199 63.100 0.034 0.000 0.795 62 P CB -0.303 31.413 31.700 0.027 0.000 1.006 63 P HA 0.043 nan 4.420 nan 0.000 0.267 63 P C -0.570 176.745 177.300 0.026 0.000 1.200 63 P CA 0.533 63.648 63.100 0.026 0.000 0.772 63 P CB 0.301 32.012 31.700 0.020 0.000 0.855 64 N N 0.865 119.580 118.700 0.024 0.000 2.361 64 N HA 0.353 5.100 4.740 0.012 0.000 0.302 64 N C -0.398 175.118 175.510 0.011 0.000 1.074 64 N CA -0.607 52.455 53.050 0.021 0.000 0.850 64 N CB 1.783 40.286 38.487 0.026 0.000 1.228 64 N HN 0.283 nan 8.380 nan 0.000 0.491 65 A N 1.571 124.396 122.820 0.008 0.000 3.063 65 A HA 0.312 4.639 4.320 0.012 0.000 0.263 65 A C 0.350 177.932 177.584 -0.004 0.000 1.736 65 A CA -0.404 51.634 52.037 0.002 0.000 1.408 65 A CB -1.080 17.921 19.000 0.001 0.000 1.108 65 A HN 0.425 nan 8.150 nan 0.000 0.621 66 V N -0.685 119.226 119.914 -0.006 0.000 2.769 66 V HA 0.824 4.951 4.120 0.012 0.000 0.312 66 V C 0.261 176.347 176.094 -0.013 0.000 1.061 66 V CA -0.275 62.017 62.300 -0.013 0.000 0.931 66 V CB 1.246 33.058 31.823 -0.018 0.000 1.010 66 V HN 0.692 nan 8.190 nan 0.000 0.433 67 S N 1.476 117.166 115.700 -0.017 0.000 2.634 67 S HA 0.227 4.704 4.470 0.012 0.000 0.261 67 S C 0.604 175.194 174.600 -0.017 0.000 1.271 67 S CA 0.187 58.377 58.200 -0.015 0.000 0.985 67 S CB 0.747 63.936 63.200 -0.017 0.000 0.968 67 S HN 0.805 nan 8.310 nan 0.000 0.568 68 D N 0.667 121.058 120.400 -0.014 0.000 2.117 68 D HA -0.104 4.543 4.640 0.012 0.000 0.197 68 D C 1.493 177.782 176.300 -0.018 0.000 0.987 68 D CA 1.706 55.697 54.000 -0.014 0.000 0.829 68 D CB -0.655 40.139 40.800 -0.010 0.000 0.961 68 D HN 0.819 nan 8.370 nan 0.000 0.460 69 D N 0.623 121.011 120.400 -0.019 0.000 2.092 69 D HA -0.160 4.487 4.640 0.012 0.000 0.193 69 D C 1.805 178.086 176.300 -0.031 0.000 0.994 69 D CA 1.265 55.251 54.000 -0.023 0.000 0.828 69 D CB 0.106 40.892 40.800 -0.023 0.000 0.963 69 D HN 0.185 nan 8.370 nan 0.000 0.450 70 E N -0.170 120.010 120.200 -0.034 0.000 2.058 70 E HA -0.179 4.178 4.350 0.012 0.000 0.194 70 E C 2.179 178.752 176.600 -0.045 0.000 0.997 70 E CA 1.026 57.399 56.400 -0.045 0.000 0.801 70 E CB -0.226 29.447 29.700 -0.044 0.000 0.746 70 E HN 0.387 nan 8.360 nan 0.000 0.450 71 A N 0.961 123.760 122.820 -0.035 0.000 1.908 71 A HA -0.306 4.021 4.320 0.012 0.000 0.218 71 A C 2.122 179.683 177.584 -0.038 0.000 1.181 71 A CA 1.878 53.893 52.037 -0.036 0.000 0.627 71 A CB -0.530 18.453 19.000 -0.027 0.000 0.818 71 A HN 0.186 nan 8.150 nan 0.000 0.445 72 Q N -1.036 118.746 119.800 -0.031 0.000 2.046 72 Q HA -0.111 4.237 4.340 0.012 0.000 0.200 72 Q C 2.141 178.128 176.000 -0.022 0.000 0.975 72 Q CA 2.124 57.911 55.803 -0.027 0.000 0.836 72 Q CB -0.363 28.363 28.738 -0.020 0.000 0.896 72 Q HN 0.614 nan 8.270 nan 0.000 0.428 73 T N 0.973 115.511 114.554 -0.027 0.000 2.665 73 T HA -0.197 4.161 4.350 0.012 0.000 0.268 73 T C 1.676 176.374 174.700 -0.005 0.000 1.035 73 T CA 1.530 63.614 62.100 -0.025 0.000 1.151 73 T CB -0.323 68.510 68.868 -0.057 0.000 0.862 73 T HN 0.225 nan 8.240 nan 0.000 0.438 74 L N 0.540 121.745 121.223 -0.030 0.000 2.046 74 L HA -0.104 4.243 4.340 0.012 0.000 0.208 74 L C 3.005 179.885 176.870 0.016 0.000 1.077 74 L CA 1.310 56.150 54.840 -0.000 0.000 0.747 74 L CB -0.632 41.393 42.059 -0.056 0.000 0.896 74 L HN 0.246 nan 8.230 nan 0.000 0.432 75 A N -0.039 122.755 122.820 -0.042 0.000 1.902 75 A HA -0.253 4.074 4.320 0.012 0.000 0.217 75 A C 2.393 179.936 177.584 -0.068 0.000 1.181 75 A CA 1.964 53.949 52.037 -0.088 0.000 0.623 75 A CB -0.461 18.488 19.000 -0.085 0.000 0.818 75 A HN 0.340 nan 8.150 nan 0.000 0.443 76 K N -1.674 118.717 120.400 -0.015 0.000 2.057 76 K HA -0.227 4.101 4.320 0.012 0.000 0.207 76 K C 1.880 178.497 176.600 0.028 0.000 1.049 76 K CA 1.802 58.091 56.287 0.003 0.000 0.931 76 K CB -0.354 32.159 32.500 0.022 0.000 0.714 76 K HN 0.650 nan 8.250 nan 0.000 0.440 77 W N 0.854 122.070 121.300 -0.140 0.000 2.381 77 W HA -0.155 4.515 4.660 0.016 0.000 0.301 77 W C 1.501 177.905 176.519 -0.192 0.000 1.205 77 W CA 1.015 58.271 57.345 -0.149 0.000 1.285 77 W CB -0.339 29.024 29.460 -0.161 0.000 1.133 77 W HN -0.170 nan 8.180 nan 0.000 0.521 78 V N 1.560 121.251 119.914 -0.371 0.000 2.287 78 V HA -0.337 3.790 4.120 0.012 0.000 0.248 78 V C 2.381 178.233 176.094 -0.405 0.000 1.053 78 V CA 2.166 64.074 62.300 -0.654 0.000 1.027 78 V CB -1.038 30.457 31.823 -0.546 0.000 0.646 78 V HN 0.238 nan 8.190 nan 0.000 0.447 79 L N 0.803 121.882 121.223 -0.239 0.000 2.265 79 L HA -0.117 4.230 4.340 0.012 0.000 0.215 79 L C 2.369 179.164 176.870 -0.126 0.000 1.117 79 L CA 1.579 56.337 54.840 -0.136 0.000 0.782 79 L CB -0.523 41.492 42.059 -0.074 0.000 0.914 79 L HN 0.548 nan 8.230 nan 0.000 0.441 80 S N -2.100 113.492 115.700 -0.179 0.000 2.593 80 S HA 0.005 4.482 4.470 0.012 0.000 0.217 80 S C 0.968 175.456 174.600 -0.186 0.000 0.966 80 S CA -0.263 57.852 58.200 -0.141 0.000 0.914 80 S CB -0.039 63.103 63.200 -0.097 0.000 0.776 80 S HN 0.251 nan 8.310 nan 0.000 0.523 81 Q N 2.492 122.123 119.800 -0.281 0.000 2.513 81 Q HA 0.299 4.646 4.340 0.012 0.000 0.227 81 Q C -0.105 175.822 176.000 -0.122 0.000 1.257 81 Q CA 0.365 56.015 55.803 -0.255 0.000 0.915 81 Q CB 0.432 28.961 28.738 -0.348 0.000 1.507 81 Q HN 0.564 nan 8.270 nan 0.000 0.543 82 K N 0.000 120.352 120.400 -0.080 0.000 2.780 82 K HA 0.000 4.327 4.320 0.012 0.000 0.191 82 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 82 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543