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 2bym_1_B DATA FIRST_RESID 13 DATA SEQUENCE AVIGRLIKEA LPESASVSKE ARAAIARAAS VFAIFVTSSS TALAHKQNHK DATA SEQUENCE TITAKDILQT LTELDFESFV PSLTQDLEVY RKV 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.579 177.584 -0.008 0.000 1.274 13 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 13 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 14 V N 1.005 120.913 119.914 -0.010 0.000 3.406 14 V HA 0.174 4.294 4.120 -0.000 0.000 0.263 14 V C 1.620 177.703 176.094 -0.019 0.000 1.172 14 V CA 1.794 64.086 62.300 -0.013 0.000 1.140 14 V CB -0.613 31.202 31.823 -0.013 0.000 0.784 14 V HN 0.558 nan 8.190 nan 0.000 0.467 15 I N 1.167 121.726 120.570 -0.018 0.000 2.614 15 I HA -0.037 4.133 4.170 -0.000 0.000 0.258 15 I C 2.542 178.646 176.117 -0.022 0.000 1.189 15 I CA 1.293 62.579 61.300 -0.023 0.000 1.462 15 I CB -0.836 37.153 38.000 -0.018 0.000 1.092 15 I HN 0.468 nan 8.210 nan 0.000 0.442 16 G N 1.890 110.680 108.800 -0.017 0.000 2.422 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 16 G C 1.785 176.674 174.900 -0.018 0.000 1.146 16 G CA 0.781 45.871 45.100 -0.016 0.000 0.769 16 G HN 0.447 nan 8.290 nan 0.000 0.547 17 R N -0.577 119.911 120.500 -0.020 0.000 2.080 17 R HA 0.209 4.549 4.340 -0.000 0.000 0.222 17 R C 2.266 178.549 176.300 -0.029 0.000 1.107 17 R CA 0.580 56.667 56.100 -0.022 0.000 0.980 17 R CB -0.721 29.567 30.300 -0.020 0.000 0.879 17 R HN 0.200 nan 8.270 nan 0.000 0.439 18 L N 1.701 122.903 121.223 -0.035 0.000 2.043 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 18 L C 2.371 179.212 176.870 -0.048 0.000 1.075 18 L CA 1.597 56.408 54.840 -0.047 0.000 0.752 18 L CB -0.400 41.625 42.059 -0.056 0.000 0.891 18 L HN 0.241 nan 8.230 nan 0.000 0.432 19 I N -0.878 119.668 120.570 -0.039 0.000 2.072 19 I HA -0.327 3.843 4.170 -0.000 0.000 0.235 19 I C 2.108 178.208 176.117 -0.028 0.000 1.058 19 I CA 1.293 62.572 61.300 -0.034 0.000 1.320 19 I CB -0.319 37.665 38.000 -0.026 0.000 1.047 19 I HN 0.113 nan 8.210 nan 0.000 0.397 20 K N 0.400 120.786 120.400 -0.023 0.000 2.585 20 K HA -0.147 4.173 4.320 -0.000 0.000 0.194 20 K C 1.616 178.203 176.600 -0.021 0.000 1.037 20 K CA 0.745 57.021 56.287 -0.019 0.000 0.964 20 K CB 0.001 32.491 32.500 -0.016 0.000 0.787 20 K HN 0.381 nan 8.250 nan 0.000 0.488 21 E N -0.684 119.500 120.200 -0.028 0.000 2.251 21 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 21 E C 1.604 178.184 176.600 -0.033 0.000 0.964 21 E CA 0.322 56.704 56.400 -0.030 0.000 0.868 21 E CB 0.294 29.972 29.700 -0.037 0.000 0.828 21 E HN 0.271 nan 8.360 nan 0.000 0.481 22 A N 0.733 123.531 122.820 -0.037 0.000 2.123 22 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 22 A C 0.928 178.497 177.584 -0.024 0.000 1.152 22 A CA 0.239 52.254 52.037 -0.037 0.000 0.728 22 A CB -0.005 18.968 19.000 -0.046 0.000 0.814 22 A HN 0.043 nan 8.150 nan 0.000 0.464 23 L N 1.035 122.246 121.223 -0.020 0.000 2.344 23 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 23 L C -1.967 174.895 176.870 -0.012 0.000 1.035 23 L CA -2.278 52.554 54.840 -0.014 0.000 0.807 23 L CB 0.918 42.970 42.059 -0.012 0.000 1.237 23 L HN 0.091 nan 8.230 nan 0.000 0.442 24 P HA -0.013 nan 4.420 nan 0.000 0.271 24 P C -0.563 176.732 177.300 -0.007 0.000 1.244 24 P CA -0.454 62.641 63.100 -0.007 0.000 0.793 24 P CB 0.566 32.263 31.700 -0.005 0.000 0.984 25 E N 0.361 120.557 120.200 -0.006 0.000 2.529 25 E HA -0.035 4.315 4.350 -0.000 0.000 0.259 25 E C -0.107 176.490 176.600 -0.005 0.000 0.966 25 E CA 0.528 56.924 56.400 -0.006 0.000 0.937 25 E CB -0.287 29.410 29.700 -0.005 0.000 0.923 25 E HN 0.413 nan 8.360 nan 0.000 0.468 26 S N 0.475 116.172 115.700 -0.005 0.000 3.261 26 S HA -0.251 4.219 4.470 -0.000 0.000 0.287 26 S C 0.010 174.607 174.600 -0.005 0.000 1.281 26 S CA 0.608 58.805 58.200 -0.005 0.000 1.053 26 S CB -1.524 61.674 63.200 -0.004 0.000 1.251 26 S HN 0.825 nan 8.310 nan 0.000 0.659 27 A N 1.343 124.159 122.820 -0.005 0.000 2.366 27 A HA 0.669 4.989 4.320 -0.000 0.000 0.249 27 A C 0.607 178.188 177.584 -0.006 0.000 1.084 27 A CA 0.516 52.550 52.037 -0.005 0.000 0.794 27 A CB 0.470 19.467 19.000 -0.006 0.000 1.034 27 A HN 1.269 nan 8.150 nan 0.000 0.491 28 S N -0.452 115.245 115.700 -0.005 0.000 2.570 28 S HA 0.719 5.189 4.470 -0.000 0.000 0.286 28 S C -1.042 173.555 174.600 -0.005 0.000 1.099 28 S CA -0.672 57.525 58.200 -0.005 0.000 0.913 28 S CB 1.584 64.781 63.200 -0.004 0.000 1.085 28 S HN 0.942 nan 8.310 nan 0.000 0.480 29 V N 2.592 122.502 119.914 -0.006 0.000 2.483 29 V HA 0.606 4.726 4.120 -0.000 0.000 0.297 29 V C 0.591 176.682 176.094 -0.005 0.000 1.027 29 V CA -0.601 61.696 62.300 -0.006 0.000 0.855 29 V CB 1.481 33.299 31.823 -0.008 0.000 0.995 29 V HN 1.168 nan 8.190 nan 0.000 0.424 30 S N 4.233 119.931 115.700 -0.004 0.000 2.580 30 S HA 0.171 4.641 4.470 -0.000 0.000 0.266 30 S C 0.970 175.568 174.600 -0.003 0.000 1.354 30 S CA -0.085 58.114 58.200 -0.003 0.000 1.008 30 S CB 0.553 63.752 63.200 -0.002 0.000 0.898 30 S HN 0.700 nan 8.310 nan 0.000 0.555 31 K N 0.641 121.039 120.400 -0.003 0.000 2.280 31 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 31 K C 1.842 178.441 176.600 -0.002 0.000 1.047 31 K CA 1.561 57.846 56.287 -0.002 0.000 0.942 31 K CB -0.145 32.354 32.500 -0.002 0.000 0.739 31 K HN 0.617 nan 8.250 nan 0.000 0.457 32 E N 0.443 120.643 120.200 -0.001 0.000 2.112 32 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 32 E C 1.858 178.458 176.600 -0.001 0.000 0.979 32 E CA 1.011 57.410 56.400 -0.001 0.000 0.814 32 E CB -0.122 29.577 29.700 -0.000 0.000 0.762 32 E HN 0.294 nan 8.360 nan 0.000 0.460 33 A N 1.068 123.887 122.820 -0.002 0.000 1.877 33 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 33 A C 2.072 179.654 177.584 -0.004 0.000 1.186 33 A CA 1.517 53.553 52.037 -0.002 0.000 0.620 33 A CB -0.361 18.637 19.000 -0.003 0.000 0.822 33 A HN 0.063 nan 8.150 nan 0.000 0.443 34 R N -0.663 119.834 120.500 -0.005 0.000 2.073 34 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 34 R C 2.549 178.847 176.300 -0.004 0.000 1.134 34 R CA 1.233 57.329 56.100 -0.007 0.000 0.952 34 R CB -0.536 29.760 30.300 -0.007 0.000 0.850 34 R HN 0.522 nan 8.270 nan 0.000 0.433 35 A N 1.386 124.205 122.820 -0.002 0.000 1.883 35 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 35 A C 2.406 179.991 177.584 0.002 0.000 1.186 35 A CA 1.958 53.995 52.037 0.000 0.000 0.624 35 A CB -0.778 18.222 19.000 0.001 0.000 0.822 35 A HN 0.429 nan 8.150 nan 0.000 0.444 36 A N -0.144 122.677 122.820 0.001 0.000 1.883 36 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 36 A C 2.137 179.723 177.584 0.003 0.000 1.186 36 A CA 1.655 53.694 52.037 0.003 0.000 0.624 36 A CB -0.670 18.331 19.000 0.002 0.000 0.822 36 A HN 0.524 nan 8.150 nan 0.000 0.444 37 I N -0.399 120.170 120.570 -0.002 0.000 2.286 37 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 37 I C 2.939 179.053 176.117 -0.006 0.000 1.115 37 I CA 0.949 62.244 61.300 -0.008 0.000 1.392 37 I CB -0.348 37.643 38.000 -0.016 0.000 1.065 37 I HN 0.394 nan 8.210 nan 0.000 0.418 38 A N 0.931 123.750 122.820 -0.002 0.000 1.877 38 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 38 A C 2.416 180.010 177.584 0.016 0.000 1.186 38 A CA 1.373 53.413 52.037 0.004 0.000 0.620 38 A CB -0.533 18.469 19.000 0.003 0.000 0.822 38 A HN 0.284 nan 8.150 nan 0.000 0.443 39 R N -0.589 119.921 120.500 0.016 0.000 2.081 39 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 39 R C 2.516 178.837 176.300 0.036 0.000 1.131 39 R CA 1.204 57.318 56.100 0.023 0.000 0.960 39 R CB -0.521 29.789 30.300 0.016 0.000 0.856 39 R HN 0.521 nan 8.270 nan 0.000 0.436 40 A N 1.345 124.183 122.820 0.030 0.000 1.883 40 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 40 A C 2.378 180.009 177.584 0.078 0.000 1.186 40 A CA 1.924 53.987 52.037 0.042 0.000 0.624 40 A CB -0.694 18.318 19.000 0.021 0.000 0.822 40 A HN 0.424 nan 8.150 nan 0.000 0.444 41 A N -1.015 121.835 122.820 0.050 0.000 1.969 41 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 41 A C 2.418 180.101 177.584 0.165 0.000 1.169 41 A CA 1.947 54.027 52.037 0.072 0.000 0.635 41 A CB -0.691 18.313 19.000 0.007 0.000 0.810 41 A HN 0.446 nan 8.150 nan 0.000 0.445 42 S N -0.596 115.169 115.700 0.108 0.000 2.368 42 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 42 S C 1.848 176.516 174.600 0.114 0.000 1.029 42 S CA 1.329 59.589 58.200 0.099 0.000 0.988 42 S CB -0.285 62.950 63.200 0.059 0.000 0.838 42 S HN 0.337 nan 8.310 nan 0.000 0.462 43 V N 1.434 121.416 119.914 0.113 0.000 2.515 43 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 43 V C 1.805 178.002 176.094 0.172 0.000 1.058 43 V CA 1.501 63.864 62.300 0.105 0.000 1.064 43 V CB -0.702 31.156 31.823 0.057 0.000 0.675 43 V HN 0.526 nan 8.190 nan 0.000 0.461 44 F N 1.815 121.803 119.950 0.063 0.000 2.075 44 F HA -0.183 4.343 4.527 -0.000 0.000 0.297 44 F C 2.308 178.174 175.800 0.109 0.000 1.113 44 F CA 1.750 59.806 58.000 0.094 0.000 1.218 44 F CB -0.643 38.365 39.000 0.014 0.000 0.984 44 F HN 0.079 nan 8.300 nan 0.000 0.472 45 A N 1.023 123.896 122.820 0.088 0.000 1.883 45 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 45 A C 2.307 179.838 177.584 -0.088 0.000 1.186 45 A CA 2.213 54.219 52.037 -0.052 0.000 0.624 45 A CB -1.389 17.663 19.000 0.087 0.000 0.822 45 A HN 0.544 nan 8.150 nan 0.000 0.444 46 I N -2.036 118.538 120.570 0.007 0.000 2.208 46 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 46 I C 2.404 178.539 176.117 0.031 0.000 1.097 46 I CA 1.760 63.073 61.300 0.021 0.000 1.363 46 I CB -0.375 37.660 38.000 0.059 0.000 1.051 46 I HN 0.473 nan 8.210 nan 0.000 0.413 47 F N 0.963 120.840 119.950 -0.122 0.000 2.113 47 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 47 F C 2.417 178.105 175.800 -0.186 0.000 1.103 47 F CA 1.348 59.274 58.000 -0.123 0.000 1.248 47 F CB 0.034 38.980 39.000 -0.090 0.000 0.999 47 F HN -0.261 nan 8.300 nan 0.000 0.475 48 V N -0.339 119.342 119.914 -0.390 0.000 2.515 48 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 48 V C 2.201 178.106 176.094 -0.315 0.000 1.058 48 V CA 2.249 64.261 62.300 -0.481 0.000 1.064 48 V CB -0.875 30.551 31.823 -0.662 0.000 0.675 48 V HN 0.419 nan 8.190 nan 0.000 0.461 49 T N -0.832 113.586 114.554 -0.226 0.000 2.701 49 T HA -0.203 4.147 4.350 -0.000 0.000 0.263 49 T C 2.165 176.780 174.700 -0.141 0.000 1.040 49 T CA 1.913 63.927 62.100 -0.143 0.000 1.147 49 T CB -0.308 68.506 68.868 -0.089 0.000 0.865 49 T HN 0.476 nan 8.240 nan 0.000 0.426 50 S N 0.814 116.423 115.700 -0.151 0.000 2.359 50 S HA -0.150 4.319 4.470 -0.000 0.000 0.223 50 S C 2.359 176.847 174.600 -0.187 0.000 1.039 50 S CA 1.867 59.985 58.200 -0.137 0.000 1.042 50 S CB -0.539 62.602 63.200 -0.099 0.000 0.915 50 S HN 0.468 nan 8.310 nan 0.000 0.439 51 S N 0.803 116.307 115.700 -0.327 0.000 2.383 51 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 51 S C 2.123 176.615 174.600 -0.179 0.000 1.026 51 S CA 1.138 59.150 58.200 -0.313 0.000 0.981 51 S CB -0.405 62.487 63.200 -0.512 0.000 0.818 51 S HN 0.540 nan 8.310 nan 0.000 0.472 52 S N 1.175 116.778 115.700 -0.162 0.000 2.402 52 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 52 S C 2.051 176.625 174.600 -0.044 0.000 1.021 52 S CA 1.214 59.361 58.200 -0.089 0.000 0.974 52 S CB -0.467 62.680 63.200 -0.088 0.000 0.800 52 S HN 0.572 nan 8.310 nan 0.000 0.484 53 T N 2.279 116.799 114.554 -0.056 0.000 2.737 53 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 53 T C 2.189 176.898 174.700 0.015 0.000 1.038 53 T CA 1.230 63.315 62.100 -0.026 0.000 1.144 53 T CB -0.500 68.337 68.868 -0.052 0.000 0.866 53 T HN 0.454 nan 8.240 nan 0.000 0.434 54 A N 1.174 123.991 122.820 -0.005 0.000 1.883 54 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 54 A C 2.305 179.924 177.584 0.057 0.000 1.186 54 A CA 1.370 53.433 52.037 0.044 0.000 0.624 54 A CB -0.932 18.065 19.000 -0.005 0.000 0.822 54 A HN 0.492 nan 8.150 nan 0.000 0.444 55 L N -0.865 120.365 121.223 0.012 0.000 2.093 55 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 55 L C 2.739 179.639 176.870 0.050 0.000 1.085 55 L CA 1.376 56.224 54.840 0.013 0.000 0.755 55 L CB -0.316 41.742 42.059 -0.002 0.000 0.904 55 L HN 0.385 nan 8.230 nan 0.000 0.435 56 A N -1.322 121.549 122.820 0.085 0.000 2.015 56 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 56 A C 1.999 179.661 177.584 0.130 0.000 1.163 56 A CA 1.665 53.796 52.037 0.155 0.000 0.646 56 A CB -0.773 18.308 19.000 0.135 0.000 0.806 56 A HN 0.676 nan 8.150 nan 0.000 0.448 57 H N 0.043 119.109 119.070 -0.006 0.000 2.436 57 H HA 0.119 4.675 4.556 -0.000 0.000 0.294 57 H C 1.663 176.963 175.328 -0.047 0.000 1.048 57 H CA 1.771 57.805 56.048 -0.024 0.000 1.353 57 H CB 0.005 29.754 29.762 -0.022 0.000 1.414 57 H HN 0.453 nan 8.280 nan 0.000 0.536 58 K N -0.362 119.969 120.400 -0.114 0.000 2.365 58 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 58 K C 1.316 177.814 176.600 -0.171 0.000 1.042 58 K CA 0.390 56.566 56.287 -0.185 0.000 0.987 58 K CB 0.441 32.880 32.500 -0.102 0.000 0.779 58 K HN 0.239 nan 8.250 nan 0.000 0.484 59 Q N 0.509 120.211 119.800 -0.164 0.000 2.280 59 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 59 Q C -0.128 175.563 176.000 -0.515 0.000 0.903 59 Q CA 0.096 55.727 55.803 -0.287 0.000 0.948 59 Q CB 0.485 29.091 28.738 -0.220 0.000 1.058 59 Q HN 0.302 nan 8.270 nan 0.000 0.493 60 N N -0.405 118.111 118.700 -0.307 0.000 2.649 60 N HA -0.216 4.524 4.740 -0.000 0.000 0.214 60 N C -0.329 175.107 175.510 -0.124 0.000 1.042 60 N CA 1.315 54.230 53.050 -0.225 0.000 1.906 60 N CB -1.317 37.036 38.487 -0.223 0.000 0.898 60 N HN 0.549 nan 8.380 nan 0.000 0.532 61 H N 2.006 121.087 119.070 0.017 0.000 3.152 61 H HA -0.007 4.549 4.556 -0.000 0.000 0.319 61 H C 1.451 176.803 175.328 0.040 0.000 0.994 61 H CA 0.881 56.943 56.048 0.024 0.000 1.370 61 H CB 0.653 30.425 29.762 0.017 0.000 1.322 61 H HN 0.247 nan 8.280 nan 0.000 0.590 62 K N 1.590 122.080 120.400 0.151 0.000 2.243 62 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 62 K C 0.135 176.781 176.600 0.077 0.000 1.051 62 K CA 0.862 57.205 56.287 0.094 0.000 0.970 62 K CB 0.522 33.060 32.500 0.063 0.000 0.755 62 K HN 0.516 nan 8.250 nan 0.000 0.465 63 T N 1.112 115.716 114.554 0.083 0.000 2.856 63 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 63 T C 0.140 174.857 174.700 0.029 0.000 1.008 63 T CA -0.708 61.416 62.100 0.040 0.000 0.997 63 T CB 1.920 70.797 68.868 0.015 0.000 0.992 63 T HN -0.045 nan 8.240 nan 0.000 0.454 64 I N 3.600 124.176 120.570 0.010 0.000 2.648 64 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 64 I C 1.304 177.395 176.117 -0.042 0.000 1.153 64 I CA 0.094 61.390 61.300 -0.006 0.000 1.426 64 I CB 0.552 38.543 38.000 -0.015 0.000 1.381 64 I HN 0.760 nan 8.210 nan 0.000 0.571 65 T N 2.074 116.583 114.554 -0.075 0.000 2.927 65 T HA 0.545 4.895 4.350 -0.000 0.000 0.286 65 T C 0.862 175.527 174.700 -0.059 0.000 1.040 65 T CA -0.341 61.700 62.100 -0.097 0.000 1.010 65 T CB 1.791 70.536 68.868 -0.206 0.000 1.177 65 T HN 0.560 nan 8.240 nan 0.000 0.546 66 A N 0.277 123.070 122.820 -0.045 0.000 2.019 66 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 66 A C 2.025 179.600 177.584 -0.015 0.000 1.164 66 A CA 1.144 53.167 52.037 -0.024 0.000 0.644 66 A CB -0.754 18.243 19.000 -0.005 0.000 0.805 66 A HN 0.861 nan 8.150 nan 0.000 0.449 67 K N -0.628 119.755 120.400 -0.028 0.000 2.400 67 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 67 K C 0.736 177.338 176.600 0.002 0.000 1.033 67 K CA 0.649 56.931 56.287 -0.008 0.000 1.021 67 K CB 0.129 32.623 32.500 -0.011 0.000 0.808 67 K HN 0.252 nan 8.250 nan 0.000 0.505 68 D N 0.999 121.393 120.400 -0.012 0.000 2.194 68 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 68 D C 1.697 177.995 176.300 -0.002 0.000 0.964 68 D CA 0.868 54.877 54.000 0.015 0.000 0.846 68 D CB 0.209 41.023 40.800 0.023 0.000 0.962 68 D HN 0.133 nan 8.370 nan 0.000 0.490 69 I N 0.272 120.835 120.570 -0.013 0.000 2.406 69 I HA -0.130 4.040 4.170 -0.000 0.000 0.249 69 I C 2.191 178.313 176.117 0.009 0.000 1.122 69 I CA 0.446 61.734 61.300 -0.019 0.000 1.431 69 I CB 0.058 38.046 38.000 -0.021 0.000 1.087 69 I HN -0.068 nan 8.210 nan 0.000 0.424 70 L N 0.145 121.382 121.223 0.025 0.000 2.201 70 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 70 L C 2.564 179.460 176.870 0.044 0.000 1.105 70 L CA 1.170 56.040 54.840 0.050 0.000 0.775 70 L CB -0.402 41.686 42.059 0.048 0.000 0.913 70 L HN 0.344 nan 8.230 nan 0.000 0.440 71 Q N -0.564 119.252 119.800 0.027 0.000 2.096 71 Q HA -0.138 4.201 4.340 -0.000 0.000 0.197 71 Q C 2.074 178.080 176.000 0.009 0.000 0.964 71 Q CA 1.673 57.490 55.803 0.022 0.000 0.838 71 Q CB 0.192 28.944 28.738 0.024 0.000 0.906 71 Q HN 0.373 nan 8.270 nan 0.000 0.444 72 T N 1.569 116.119 114.554 -0.007 0.000 2.746 72 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 72 T C 1.793 176.490 174.700 -0.005 0.000 1.039 72 T CA 1.004 63.083 62.100 -0.035 0.000 1.142 72 T CB -0.214 68.604 68.868 -0.084 0.000 0.866 72 T HN 0.227 nan 8.240 nan 0.000 0.444 73 L N 0.682 121.921 121.223 0.027 0.000 1.990 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 73 L C 3.052 179.974 176.870 0.086 0.000 1.072 73 L CA 1.889 56.782 54.840 0.089 0.000 0.755 73 L CB -0.947 41.181 42.059 0.114 0.000 0.889 73 L HN 0.357 nan 8.230 nan 0.000 0.432 74 T N -1.566 113.020 114.554 0.052 0.000 2.867 74 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 74 T C 1.783 176.477 174.700 -0.009 0.000 1.057 74 T CA 1.262 63.377 62.100 0.025 0.000 1.136 74 T CB -0.114 68.774 68.868 0.033 0.000 0.874 74 T HN 0.284 nan 8.240 nan 0.000 0.466 75 E N 0.327 120.524 120.200 -0.005 0.000 2.347 75 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 75 E C 1.621 178.204 176.600 -0.029 0.000 1.008 75 E CA 0.472 56.860 56.400 -0.019 0.000 0.852 75 E CB -0.134 29.555 29.700 -0.019 0.000 0.783 75 E HN 0.558 nan 8.360 nan 0.000 0.505 76 L N 0.542 121.756 121.223 -0.014 0.000 2.628 76 L HA 0.078 4.418 4.340 -0.000 0.000 0.229 76 L C 0.247 176.982 176.870 -0.226 0.000 1.137 76 L CA 0.062 54.903 54.840 0.000 0.000 0.909 76 L CB 0.248 42.408 42.059 0.168 0.000 1.137 76 L HN -0.009 nan 8.230 nan 0.000 0.470 77 D N -0.295 119.958 120.400 -0.246 0.000 3.051 77 D HA -0.217 4.423 4.640 -0.000 0.000 0.218 77 D C -0.137 175.802 176.300 -0.602 0.000 1.129 77 D CA 0.851 54.616 54.000 -0.392 0.000 0.868 77 D CB -1.302 39.237 40.800 -0.435 0.000 1.100 77 D HN 0.267 nan 8.370 nan 0.000 0.429 78 F N 0.424 120.275 119.950 -0.165 0.000 2.831 78 F HA 0.247 4.774 4.527 -0.000 0.000 0.355 78 F C 1.635 177.329 175.800 -0.176 0.000 1.341 78 F CA -0.470 57.312 58.000 -0.364 0.000 1.201 78 F CB 0.596 39.045 39.000 -0.919 0.000 1.058 78 F HN -0.120 nan 8.300 nan 0.000 0.514 79 E N 0.165 120.400 120.200 0.060 0.000 2.265 79 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 79 E C 1.816 178.524 176.600 0.179 0.000 0.996 79 E CA 1.363 57.824 56.400 0.101 0.000 0.832 79 E CB 0.302 30.033 29.700 0.051 0.000 0.756 79 E HN 0.406 nan 8.360 nan 0.000 0.491 80 S N 0.358 116.205 115.700 0.246 0.000 2.370 80 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 80 S C 1.498 176.318 174.600 0.367 0.000 1.033 80 S CA 1.091 59.464 58.200 0.288 0.000 1.011 80 S CB -0.435 62.971 63.200 0.343 0.000 0.852 80 S HN 0.264 nan 8.310 nan 0.000 0.457 81 F N 2.103 122.122 119.950 0.115 0.000 2.043 81 F HA -0.157 4.370 4.527 0.000 0.000 0.297 81 F C 2.580 178.420 175.800 0.067 0.000 1.121 81 F CA 0.052 58.104 58.000 0.086 0.000 1.199 81 F CB -1.692 37.378 39.000 0.116 0.000 0.968 81 F HN -0.029 nan 8.300 nan 0.000 0.478 82 V N 0.808 120.898 119.914 0.293 0.000 2.233 82 V HA -0.350 3.770 4.120 -0.000 0.000 0.256 82 V C -0.057 176.104 176.094 0.111 0.000 1.069 82 V CA 2.788 65.188 62.300 0.167 0.000 1.054 82 V CB -2.256 29.642 31.823 0.126 0.000 0.664 82 V HN 0.193 nan 8.190 nan 0.000 0.453 83 P HA -0.159 nan 4.420 nan 0.000 0.217 83 P C 1.933 179.261 177.300 0.047 0.000 1.151 83 P CA 2.312 65.450 63.100 0.063 0.000 0.849 83 P CB -0.166 31.569 31.700 0.059 0.000 0.787 84 S N -0.794 114.930 115.700 0.041 0.000 2.362 84 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 84 S C 1.911 176.522 174.600 0.019 0.000 1.032 84 S CA 0.888 59.097 58.200 0.014 0.000 0.973 84 S CB -1.290 61.898 63.200 -0.020 0.000 0.849 84 S HN 0.102 nan 8.310 nan 0.000 0.465 85 L N 1.552 122.796 121.223 0.034 0.000 2.127 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 85 L C 2.597 179.487 176.870 0.034 0.000 1.089 85 L CA 1.249 56.108 54.840 0.033 0.000 0.757 85 L CB -1.234 40.865 42.059 0.067 0.000 0.899 85 L HN 0.350 nan 8.230 nan 0.000 0.434 86 T N -1.486 113.095 114.554 0.044 0.000 2.857 86 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 86 T C 1.808 176.533 174.700 0.041 0.000 1.048 86 T CA 1.228 63.354 62.100 0.043 0.000 1.139 86 T CB -0.091 68.804 68.868 0.045 0.000 0.874 86 T HN 0.240 nan 8.240 nan 0.000 0.455 87 Q N 1.504 121.326 119.800 0.036 0.000 2.119 87 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 87 Q C 1.714 177.738 176.000 0.039 0.000 0.972 87 Q CA 1.590 57.413 55.803 0.032 0.000 0.847 87 Q CB -0.330 28.422 28.738 0.023 0.000 0.903 87 Q HN 0.366 nan 8.270 nan 0.000 0.433 88 D N -0.197 120.224 120.400 0.036 0.000 2.103 88 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 88 D C 1.929 178.282 176.300 0.088 0.000 0.978 88 D CA 0.908 54.935 54.000 0.045 0.000 0.829 88 D CB -0.056 40.750 40.800 0.010 0.000 0.981 88 D HN 0.299 nan 8.370 nan 0.000 0.464 89 L N 1.098 122.364 121.223 0.073 0.000 2.012 89 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 89 L C 2.534 179.504 176.870 0.166 0.000 1.073 89 L CA 1.272 56.189 54.840 0.129 0.000 0.748 89 L CB -0.265 41.842 42.059 0.079 0.000 0.891 89 L HN 0.060 nan 8.230 nan 0.000 0.431 90 E N -0.372 119.886 120.200 0.097 0.000 2.085 90 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 90 E C 2.078 178.717 176.600 0.065 0.000 0.994 90 E CA 1.662 58.103 56.400 0.069 0.000 0.801 90 E CB 0.152 29.880 29.700 0.046 0.000 0.743 90 E HN 0.320 nan 8.360 nan 0.000 0.453 91 V N 0.383 120.344 119.914 0.078 0.000 2.591 91 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 91 V C 1.974 178.118 176.094 0.084 0.000 1.053 91 V CA 1.532 63.870 62.300 0.064 0.000 1.068 91 V CB -0.589 31.270 31.823 0.059 0.000 0.689 91 V HN 0.399 nan 8.190 nan 0.000 0.462 92 Y N 1.643 121.944 120.300 0.001 0.000 2.242 92 Y HA -0.146 4.403 4.550 -0.000 0.000 0.291 92 Y C 2.592 178.492 175.900 -0.000 0.000 1.137 92 Y CA 1.537 59.637 58.100 0.001 0.000 1.181 92 Y CB -0.169 38.292 38.460 0.002 0.000 0.989 92 Y HN 0.082 nan 8.280 nan 0.000 0.527 93 R N 0.382 120.824 120.500 -0.096 0.000 2.092 93 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 93 R C 2.186 178.385 176.300 -0.168 0.000 1.119 93 R CA 1.662 57.649 56.100 -0.188 0.000 0.970 93 R CB -0.149 30.143 30.300 -0.014 0.000 0.864 93 R HN 0.332 nan 8.270 nan 0.000 0.440 94 K N 0.526 120.869 120.400 -0.095 0.000 2.097 94 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 94 K C 1.356 177.899 176.600 -0.094 0.000 1.050 94 K CA 1.154 57.398 56.287 -0.072 0.000 0.938 94 K CB -0.238 32.241 32.500 -0.034 0.000 0.718 94 K HN 0.085 nan 8.250 nan 0.000 0.442 95 V N 0.000 119.844 119.914 -0.117 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 95 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556