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 1yjn_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.705 176.600 0.175 0.000 1.382 7 E CA 0.000 56.539 56.400 0.233 0.000 0.976 7 E CB 0.000 29.804 29.700 0.174 0.000 0.812 8 R N 0.737 121.369 120.500 0.221 0.000 2.741 8 R HA 0.516 4.856 4.340 0.000 0.000 0.276 8 R C -1.936 174.466 176.300 0.169 0.000 1.028 8 R CA -0.817 55.371 56.100 0.148 0.000 0.865 8 R CB 0.851 31.198 30.300 0.078 0.000 1.268 8 R HN 0.168 nan 8.270 nan 0.000 0.475 9 V N 1.628 121.605 119.914 0.105 0.000 2.472 9 V HA 0.576 4.696 4.120 0.000 0.000 0.290 9 V C -0.484 175.658 176.094 0.081 0.000 1.037 9 V CA -0.494 61.857 62.300 0.085 0.000 0.908 9 V CB 1.558 33.410 31.823 0.048 0.000 0.985 9 V HN 0.510 nan 8.190 nan 0.000 0.454 10 V N 3.087 123.048 119.914 0.079 0.000 2.789 10 V HA 0.458 4.578 4.120 0.000 0.000 0.311 10 V C -0.113 175.972 176.094 -0.015 0.000 1.073 10 V CA -0.604 61.729 62.300 0.055 0.000 0.921 10 V CB 2.646 34.558 31.823 0.149 0.000 1.009 10 V HN 0.871 nan 8.190 nan 0.000 0.426 11 T N 5.753 120.282 114.554 -0.041 0.000 2.738 11 T HA 0.522 4.872 4.350 0.000 0.000 0.298 11 T C -0.195 174.414 174.700 -0.151 0.000 0.962 11 T CA -0.201 61.856 62.100 -0.071 0.000 0.972 11 T CB 0.160 69.004 68.868 -0.039 0.000 0.928 11 T HN 0.324 nan 8.240 nan 0.000 0.474 12 I N 6.553 126.988 120.570 -0.224 0.000 2.331 12 I HA 0.327 4.497 4.170 0.000 0.000 0.292 12 I C -2.172 173.842 176.117 -0.172 0.000 0.998 12 I CA -3.314 57.765 61.300 -0.369 0.000 1.267 12 I CB 0.884 38.641 38.000 -0.405 0.000 1.386 12 I HN 0.297 nan 8.210 nan 0.000 0.476 13 P HA 0.348 nan 4.420 nan 0.000 0.292 13 P C -0.379 176.904 177.300 -0.029 0.000 1.287 13 P CA -0.409 62.669 63.100 -0.036 0.000 0.800 13 P CB 1.699 33.405 31.700 0.011 0.000 0.945 14 L N 3.729 124.932 121.223 -0.033 0.000 3.141 14 L HA 0.317 4.657 4.340 0.000 0.000 0.267 14 L C 2.107 178.961 176.870 -0.027 0.000 1.281 14 L CA -0.350 54.471 54.840 -0.033 0.000 1.037 14 L CB -0.240 41.789 42.059 -0.051 0.000 1.407 14 L HN 0.326 nan 8.230 nan 0.000 0.566 15 R N -1.584 118.907 120.500 -0.015 0.000 2.148 15 R HA -0.082 4.258 4.340 0.000 0.000 0.227 15 R C 0.510 176.804 176.300 -0.011 0.000 1.103 15 R CA 1.219 57.311 56.100 -0.013 0.000 0.983 15 R CB -0.287 30.010 30.300 -0.004 0.000 0.874 15 R HN 0.125 nan 8.270 nan 0.000 0.451 16 D N 1.087 121.484 120.400 -0.005 0.000 2.363 16 D HA 0.065 4.705 4.640 0.000 0.000 0.226 16 D C 1.198 177.488 176.300 -0.016 0.000 1.020 16 D CA 0.870 54.867 54.000 -0.004 0.000 0.892 16 D CB 0.488 41.294 40.800 0.009 0.000 0.900 16 D HN 0.470 nan 8.370 nan 0.000 0.531 17 A N -0.029 122.773 122.820 -0.030 0.000 2.218 17 A HA 0.030 4.350 4.320 0.000 0.000 0.209 17 A C 1.858 179.413 177.584 -0.050 0.000 1.168 17 A CA 0.157 52.166 52.037 -0.048 0.000 0.804 17 A CB -0.025 18.933 19.000 -0.070 0.000 0.834 17 A HN 0.068 nan 8.150 nan 0.000 0.482 18 R N -0.608 119.871 120.500 -0.035 0.000 2.275 18 R HA 0.148 4.488 4.340 0.000 0.000 0.199 18 R C 1.929 178.216 176.300 -0.021 0.000 0.989 18 R CA 0.702 56.785 56.100 -0.029 0.000 1.016 18 R CB -0.094 30.193 30.300 -0.022 0.000 0.918 18 R HN 0.437 nan 8.270 nan 0.000 0.473 19 A N 1.118 123.927 122.820 -0.019 0.000 2.119 19 A HA -0.070 4.250 4.320 0.000 0.000 0.216 19 A C 0.787 178.361 177.584 -0.016 0.000 1.152 19 A CA 0.357 52.387 52.037 -0.013 0.000 0.708 19 A CB 0.033 19.028 19.000 -0.009 0.000 0.805 19 A HN 0.190 nan 8.150 nan 0.000 0.460 20 E N 1.116 121.299 120.200 -0.028 0.000 2.231 20 E HA 0.388 4.738 4.350 0.000 0.000 0.277 20 E C -2.603 173.973 176.600 -0.041 0.000 0.999 20 E CA -2.790 53.587 56.400 -0.039 0.000 0.827 20 E CB 0.847 30.511 29.700 -0.060 0.000 1.101 20 E HN 0.061 nan 8.360 nan 0.000 0.393 21 P HA -0.129 nan 4.420 nan 0.000 0.261 21 P C -0.112 177.173 177.300 -0.025 0.000 1.165 21 P CA 0.256 63.366 63.100 0.016 0.000 0.759 21 P CB 0.551 32.296 31.700 0.076 0.000 0.772 22 N N 2.549 121.273 118.700 0.039 0.000 2.060 22 N HA -0.204 4.537 4.740 0.000 0.000 0.195 22 N C 1.562 177.072 175.510 -0.001 0.000 1.028 22 N CA 1.512 54.570 53.050 0.013 0.000 0.861 22 N CB -0.875 37.633 38.487 0.035 0.000 1.029 22 N HN 0.686 nan 8.380 nan 0.000 0.428 23 H N 0.196 119.242 119.070 -0.041 0.000 2.566 23 H HA 0.127 4.683 4.556 0.000 0.000 0.277 23 H C 0.028 175.323 175.328 -0.055 0.000 1.046 23 H CA 0.626 56.650 56.048 -0.040 0.000 1.172 23 H CB -0.164 29.588 29.762 -0.017 0.000 1.319 23 H HN 0.231 nan 8.280 nan 0.000 0.621 24 K N 0.256 120.407 120.400 -0.416 0.000 2.562 24 K HA 0.232 4.552 4.320 0.000 0.000 0.201 24 K C 1.572 177.998 176.600 -0.289 0.000 1.131 24 K CA -0.346 55.709 56.287 -0.386 0.000 1.059 24 K CB 0.934 33.163 32.500 -0.452 0.000 0.913 24 K HN 0.011 nan 8.250 nan 0.000 0.563 25 R N 1.295 121.643 120.500 -0.252 0.000 2.113 25 R HA -0.208 4.132 4.340 0.000 0.000 0.244 25 R C 2.231 178.342 176.300 -0.314 0.000 1.142 25 R CA 1.916 57.880 56.100 -0.228 0.000 0.953 25 R CB -0.570 29.619 30.300 -0.185 0.000 0.860 25 R HN 0.241 nan 8.270 nan 0.000 0.438 26 A N 2.082 124.593 122.820 -0.515 0.000 1.863 26 A HA -0.327 3.993 4.320 0.000 0.000 0.218 26 A C 1.680 178.959 177.584 -0.509 0.000 1.233 26 A CA 2.477 54.012 52.037 -0.836 0.000 0.655 26 A CB -1.088 16.762 19.000 -1.916 0.000 0.839 26 A HN 0.377 nan 8.150 nan 0.000 0.454 27 D N -0.634 119.552 120.400 -0.357 0.000 2.160 27 D HA -0.233 4.407 4.640 0.000 0.000 0.189 27 D C 1.865 178.135 176.300 -0.049 0.000 1.003 27 D CA 2.007 55.985 54.000 -0.037 0.000 0.846 27 D CB -0.278 40.529 40.800 0.012 0.000 0.949 27 D HN 0.446 nan 8.370 nan 0.000 0.446 28 K N 0.570 120.913 120.400 -0.094 0.000 2.152 28 K HA -0.044 4.276 4.320 0.000 0.000 0.206 28 K C 1.744 178.311 176.600 -0.055 0.000 1.048 28 K CA 1.363 57.611 56.287 -0.064 0.000 0.933 28 K CB -0.542 31.912 32.500 -0.076 0.000 0.721 28 K HN 0.166 nan 8.250 nan 0.000 0.447 29 A N 0.122 122.888 122.820 -0.090 0.000 1.841 29 A HA -0.121 4.199 4.320 0.000 0.000 0.214 29 A C 2.110 179.676 177.584 -0.031 0.000 1.195 29 A CA 1.778 53.771 52.037 -0.073 0.000 0.611 29 A CB -0.599 18.330 19.000 -0.118 0.000 0.835 29 A HN 0.363 nan 8.150 nan 0.000 0.443 30 M N -0.218 119.374 119.600 -0.014 0.000 2.419 30 M HA -0.093 4.387 4.480 0.000 0.000 0.260 30 M C 1.487 177.810 176.300 0.039 0.000 1.073 30 M CA 1.242 56.572 55.300 0.049 0.000 1.056 30 M CB -0.662 32.023 32.600 0.142 0.000 1.394 30 M HN 0.483 nan 8.290 nan 0.000 0.444 31 I N -2.136 118.447 120.570 0.023 0.000 2.556 31 I HA -0.187 3.983 4.170 0.000 0.000 0.251 31 I C 1.887 178.021 176.117 0.029 0.000 1.105 31 I CA 0.411 61.726 61.300 0.024 0.000 1.436 31 I CB -0.281 37.728 38.000 0.016 0.000 1.139 31 I HN 0.154 nan 8.210 nan 0.000 0.438 32 L N 0.837 122.073 121.223 0.022 0.000 2.043 32 L HA -0.266 4.074 4.340 0.000 0.000 0.212 32 L C 2.557 179.471 176.870 0.073 0.000 1.075 32 L CA 1.654 56.520 54.840 0.043 0.000 0.752 32 L CB -0.512 41.561 42.059 0.023 0.000 0.891 32 L HN 0.249 nan 8.230 nan 0.000 0.432 33 I N -0.498 120.095 120.570 0.038 0.000 2.127 33 I HA -0.359 3.811 4.170 0.000 0.000 0.241 33 I C 2.891 179.053 176.117 0.075 0.000 1.075 33 I CA 1.495 62.815 61.300 0.033 0.000 1.334 33 I CB -0.389 37.611 38.000 -0.000 0.000 1.040 33 I HN 0.299 nan 8.210 nan 0.000 0.405 34 R N 1.206 121.736 120.500 0.050 0.000 2.081 34 R HA -0.182 4.158 4.340 0.000 0.000 0.235 34 R C 2.062 178.399 176.300 0.062 0.000 1.131 34 R CA 1.594 57.716 56.100 0.038 0.000 0.960 34 R CB -0.142 30.169 30.300 0.019 0.000 0.856 34 R HN 0.423 nan 8.270 nan 0.000 0.436 35 E N -0.601 119.643 120.200 0.073 0.000 2.153 35 E HA -0.238 4.112 4.350 0.000 0.000 0.194 35 E C 1.897 178.562 176.600 0.109 0.000 0.988 35 E CA 0.943 57.385 56.400 0.069 0.000 0.811 35 E CB -0.271 29.464 29.700 0.057 0.000 0.746 35 E HN 0.510 nan 8.360 nan 0.000 0.466 36 H N 1.457 120.573 119.070 0.076 0.000 2.284 36 H HA -0.039 4.517 4.556 0.000 0.000 0.304 36 H C 2.271 177.740 175.328 0.235 0.000 1.069 36 H CA 1.201 57.351 56.048 0.170 0.000 1.327 36 H CB -0.165 29.692 29.762 0.158 0.000 1.387 36 H HN 0.090 nan 8.280 nan 0.000 0.498 37 L N 0.604 122.037 121.223 0.351 0.000 2.013 37 L HA -0.221 4.119 4.340 0.000 0.000 0.212 37 L C 3.180 180.163 176.870 0.189 0.000 1.073 37 L CA 1.249 56.227 54.840 0.230 0.000 0.753 37 L CB -0.732 41.289 42.059 -0.063 0.000 0.890 37 L HN 0.301 nan 8.230 nan 0.000 0.432 38 A N 0.202 123.075 122.820 0.089 0.000 1.892 38 A HA -0.309 4.011 4.320 0.000 0.000 0.218 38 A C 2.426 180.043 177.584 0.056 0.000 1.188 38 A CA 2.431 54.501 52.037 0.056 0.000 0.631 38 A CB -0.548 18.465 19.000 0.021 0.000 0.822 38 A HN 0.428 nan 8.150 nan 0.000 0.447 39 K N -1.542 118.854 120.400 -0.006 0.000 2.007 39 K HA -0.170 4.150 4.320 0.000 0.000 0.206 39 K C 1.855 178.366 176.600 -0.148 0.000 1.047 39 K CA 1.339 57.547 56.287 -0.130 0.000 0.937 39 K CB -0.377 31.952 32.500 -0.284 0.000 0.718 39 K HN 0.615 nan 8.250 nan 0.000 0.438 40 H N -1.230 117.830 119.070 -0.018 0.000 2.561 40 H HA -0.063 4.493 4.556 0.000 0.000 0.278 40 H C 0.563 175.864 175.328 -0.045 0.000 1.014 40 H CA 0.918 56.946 56.048 -0.034 0.000 1.211 40 H CB 0.201 29.926 29.762 -0.061 0.000 1.365 40 H HN 0.221 nan 8.280 nan 0.000 0.594 41 F N -0.283 119.691 119.950 0.039 0.000 2.688 41 F HA 0.171 4.698 4.527 0.000 0.000 0.310 41 F C 0.836 176.631 175.800 -0.009 0.000 1.098 41 F CA -0.283 57.731 58.000 0.023 0.000 1.228 41 F CB 0.534 39.547 39.000 0.022 0.000 1.042 41 F HN -0.271 nan 8.300 nan 0.000 0.557 42 S N 0.763 116.521 115.700 0.097 0.000 3.524 42 S HA -0.103 4.367 4.470 0.000 0.000 0.377 42 S C -0.097 174.532 174.600 0.048 0.000 0.949 42 S CA 0.432 58.654 58.200 0.038 0.000 1.264 42 S CB -1.676 61.529 63.200 0.009 0.000 0.918 42 S HN 0.109 nan 8.310 nan 0.000 0.517 43 V N -0.477 119.470 119.914 0.054 0.000 3.105 43 V HA 0.578 4.698 4.120 0.000 0.000 0.311 43 V C -0.218 175.880 176.094 0.007 0.000 1.287 43 V CA -1.212 61.104 62.300 0.026 0.000 1.066 43 V CB 1.913 33.748 31.823 0.020 0.000 1.105 43 V HN 0.254 nan 8.190 nan 0.000 0.462 44 D N -0.051 120.344 120.400 -0.008 0.000 2.177 44 D HA 0.381 5.021 4.640 0.000 0.000 0.247 44 D C 0.934 177.224 176.300 -0.016 0.000 1.063 44 D CA -0.324 53.669 54.000 -0.011 0.000 0.867 44 D CB 1.577 42.370 40.800 -0.013 0.000 1.168 44 D HN 0.599 nan 8.370 nan 0.000 0.445 45 E N 1.066 121.260 120.200 -0.010 0.000 2.219 45 E HA -0.200 4.150 4.350 0.000 0.000 0.198 45 E C 0.627 177.217 176.600 -0.016 0.000 0.998 45 E CA 0.932 57.326 56.400 -0.010 0.000 0.818 45 E CB 0.119 29.818 29.700 -0.002 0.000 0.741 45 E HN 0.515 nan 8.360 nan 0.000 0.477 46 D N 0.780 121.171 120.400 -0.016 0.000 2.183 46 D HA -0.091 4.549 4.640 0.000 0.000 0.203 46 D C 1.595 177.879 176.300 -0.028 0.000 0.969 46 D CA 1.013 55.002 54.000 -0.017 0.000 0.842 46 D CB 0.023 40.815 40.800 -0.014 0.000 0.957 46 D HN 0.163 nan 8.370 nan 0.000 0.484 47 A N 0.861 123.658 122.820 -0.037 0.000 2.278 47 A HA 0.199 4.519 4.320 0.000 0.000 0.212 47 A C 0.797 178.332 177.584 -0.082 0.000 1.213 47 A CA -0.101 51.902 52.037 -0.057 0.000 0.840 47 A CB 0.193 19.157 19.000 -0.060 0.000 0.866 47 A HN 0.002 nan 8.150 nan 0.000 0.489 48 V N 1.279 121.152 119.914 -0.069 0.000 2.364 48 V HA 0.332 4.452 4.120 0.000 0.000 0.272 48 V C 0.307 176.357 176.094 -0.074 0.000 1.036 48 V CA -0.571 61.674 62.300 -0.090 0.000 0.880 48 V CB 0.773 32.552 31.823 -0.074 0.000 0.991 48 V HN 0.600 nan 8.190 nan 0.000 0.460 49 R N 5.791 126.238 120.500 -0.088 0.000 2.294 49 R HA 0.646 4.986 4.340 0.000 0.000 0.319 49 R C -1.335 174.931 176.300 -0.056 0.000 0.984 49 R CA -0.479 55.586 56.100 -0.059 0.000 0.861 49 R CB 0.926 31.197 30.300 -0.049 0.000 1.104 49 R HN 0.698 nan 8.270 nan 0.000 0.451 50 L N 4.245 125.448 121.223 -0.035 0.000 2.295 50 L HA 0.286 4.626 4.340 0.000 0.000 0.281 50 L C -0.410 176.451 176.870 -0.014 0.000 1.018 50 L CA -1.063 53.761 54.840 -0.026 0.000 0.841 50 L CB 1.415 43.467 42.059 -0.012 0.000 1.218 50 L HN 0.771 nan 8.230 nan 0.000 0.424 51 D N 5.291 125.683 120.400 -0.014 0.000 2.533 51 D HA -0.003 4.637 4.640 0.000 0.000 0.236 51 D C -1.472 174.827 176.300 -0.002 0.000 1.137 51 D CA -0.847 53.150 54.000 -0.006 0.000 0.867 51 D CB 1.203 42.002 40.800 -0.001 0.000 1.170 51 D HN 0.226 nan 8.370 nan 0.000 0.474 52 P HA -0.279 nan 4.420 nan 0.000 0.219 52 P C 1.227 178.529 177.300 0.003 0.000 1.149 52 P CA 1.773 64.867 63.100 -0.010 0.000 0.835 52 P CB -0.054 31.633 31.700 -0.021 0.000 0.778 53 S N -0.683 115.021 115.700 0.006 0.000 2.359 53 S HA -0.239 4.231 4.470 0.000 0.000 0.223 53 S C 1.900 176.516 174.600 0.026 0.000 1.039 53 S CA 1.617 59.825 58.200 0.013 0.000 1.042 53 S CB -1.766 61.439 63.200 0.009 0.000 0.915 53 S HN 0.123 nan 8.310 nan 0.000 0.439 54 I N 2.537 123.121 120.570 0.023 0.000 2.264 54 I HA -0.207 3.963 4.170 0.000 0.000 0.248 54 I C 2.811 178.973 176.117 0.075 0.000 1.111 54 I CA 1.690 63.010 61.300 0.033 0.000 1.382 54 I CB -0.743 37.268 38.000 0.018 0.000 1.060 54 I HN 0.381 nan 8.210 nan 0.000 0.418 55 N N 1.285 120.035 118.700 0.083 0.000 2.039 55 N HA -0.213 4.527 4.740 0.000 0.000 0.193 55 N C 1.742 177.382 175.510 0.216 0.000 1.044 55 N CA 1.724 54.867 53.050 0.156 0.000 0.847 55 N CB -0.106 38.407 38.487 0.043 0.000 1.030 55 N HN 0.257 nan 8.380 nan 0.000 0.422 56 E N -0.284 119.975 120.200 0.099 0.000 2.171 56 E HA -0.180 4.170 4.350 0.000 0.000 0.197 56 E C 1.866 178.546 176.600 0.134 0.000 0.997 56 E CA 1.044 57.507 56.400 0.104 0.000 0.810 56 E CB -0.210 29.514 29.700 0.040 0.000 0.738 56 E HN 0.510 nan 8.360 nan 0.000 0.467 57 A N 1.382 124.263 122.820 0.103 0.000 1.858 57 A HA -0.137 4.183 4.320 0.000 0.000 0.216 57 A C 2.398 180.029 177.584 0.079 0.000 1.190 57 A CA 1.776 53.856 52.037 0.072 0.000 0.617 57 A CB -0.732 18.293 19.000 0.043 0.000 0.827 57 A HN 0.313 nan 8.150 nan 0.000 0.443 58 A N -1.867 121.016 122.820 0.106 0.000 1.930 58 A HA -0.082 4.238 4.320 0.000 0.000 0.217 58 A C 1.785 179.356 177.584 -0.021 0.000 1.175 58 A CA 1.277 53.327 52.037 0.022 0.000 0.627 58 A CB -0.755 18.241 19.000 -0.007 0.000 0.815 58 A HN 0.729 nan 8.150 nan 0.000 0.443 59 W N -0.394 120.899 121.300 -0.013 0.000 3.256 59 W HA 0.386 5.046 4.660 0.000 0.000 0.269 59 W C 2.298 178.813 176.519 -0.007 0.000 1.310 59 W CA 0.041 57.380 57.345 -0.010 0.000 1.673 59 W CB -0.238 29.217 29.460 -0.009 0.000 1.115 59 W HN 0.398 nan 8.180 nan 0.000 0.686 60 A N 1.343 124.266 122.820 0.172 0.000 1.929 60 A HA -0.265 4.055 4.320 0.000 0.000 0.221 60 A C 1.830 179.460 177.584 0.077 0.000 1.211 60 A CA 1.792 53.891 52.037 0.103 0.000 0.657 60 A CB -0.586 18.451 19.000 0.062 0.000 0.827 60 A HN 0.380 nan 8.150 nan 0.000 0.462 61 R N -0.958 119.570 120.500 0.047 0.000 2.702 61 R HA 0.424 4.764 4.340 0.000 0.000 0.314 61 R C 0.645 176.962 176.300 0.028 0.000 1.152 61 R CA 0.348 56.465 56.100 0.029 0.000 1.097 61 R CB -0.180 30.122 30.300 0.004 0.000 1.343 61 R HN 0.799 nan 8.270 nan 0.000 0.575 62 G N 1.068 109.909 108.800 0.069 0.000 2.631 62 G HA2 -0.264 3.696 3.960 0.000 0.000 0.504 62 G HA3 -0.264 3.696 3.960 0.000 0.000 0.504 62 G C -0.249 174.640 174.900 -0.019 0.000 1.306 62 G CA -0.395 44.750 45.100 0.075 0.000 0.897 62 G HN 0.315 nan 8.290 nan 0.000 0.520 63 R N -0.090 120.382 120.500 -0.048 0.000 2.276 63 R HA 0.411 4.751 4.340 0.000 0.000 0.196 63 R C 2.211 178.348 176.300 -0.272 0.000 0.961 63 R CA 1.651 57.565 56.100 -0.309 0.000 1.024 63 R CB -0.249 29.968 30.300 -0.139 0.000 0.940 63 R HN 1.011 nan 8.270 nan 0.000 0.480 64 A N -0.087 122.654 122.820 -0.133 0.000 2.390 64 A HA 0.221 4.541 4.320 0.000 0.000 0.232 64 A C -0.196 177.333 177.584 -0.091 0.000 1.233 64 A CA -0.318 51.660 52.037 -0.099 0.000 0.907 64 A CB 0.389 19.375 19.000 -0.023 0.000 0.967 64 A HN 0.174 nan 8.150 nan 0.000 0.512 65 N N 1.214 119.855 118.700 -0.099 0.000 2.904 65 N HA 0.158 4.898 4.740 0.000 0.000 0.257 65 N C -1.141 174.312 175.510 -0.095 0.000 1.363 65 N CA 0.106 53.112 53.050 -0.074 0.000 0.856 65 N CB 1.135 39.597 38.487 -0.041 0.000 1.166 65 N HN 0.008 nan 8.380 nan 0.000 0.499 66 T N 2.856 117.340 114.554 -0.118 0.000 2.806 66 T HA 0.287 4.637 4.350 0.000 0.000 0.290 66 T C -2.034 172.620 174.700 -0.077 0.000 0.966 66 T CA -1.007 61.020 62.100 -0.121 0.000 1.060 66 T CB 1.225 69.996 68.868 -0.161 0.000 0.927 66 T HN 0.240 nan 8.240 nan 0.000 0.485 67 P HA 0.058 nan 4.420 nan 0.000 0.265 67 P C 0.843 178.116 177.300 -0.045 0.000 1.193 67 P CA -0.119 62.956 63.100 -0.042 0.000 0.765 67 P CB 0.670 32.351 31.700 -0.032 0.000 0.823 68 S N 1.994 117.672 115.700 -0.036 0.000 2.465 68 S HA -0.100 4.370 4.470 0.000 0.000 0.241 68 S C 0.682 175.261 174.600 -0.036 0.000 1.000 68 S CA 0.868 59.048 58.200 -0.034 0.000 0.964 68 S CB -0.359 62.826 63.200 -0.025 0.000 0.763 68 S HN 0.513 nan 8.310 nan 0.000 0.512 69 K N -0.382 119.995 120.400 -0.038 0.000 2.430 69 K HA 0.760 5.080 4.320 0.000 0.000 0.268 69 K C -1.553 175.018 176.600 -0.048 0.000 1.043 69 K CA -0.874 55.386 56.287 -0.045 0.000 0.899 69 K CB 2.203 34.681 32.500 -0.036 0.000 1.472 69 K HN 0.151 nan 8.250 nan 0.000 0.451 70 I N 0.790 121.324 120.570 -0.059 0.000 2.750 70 I HA 0.175 4.345 4.170 0.000 0.000 0.284 70 I C -1.562 174.520 176.117 -0.058 0.000 1.498 70 I CA -0.415 60.854 61.300 -0.051 0.000 1.078 70 I CB 1.373 39.343 38.000 -0.051 0.000 1.423 70 I HN 0.492 nan 8.210 nan 0.000 0.423 71 R N 5.238 125.717 120.500 -0.036 0.000 2.347 71 R HA 0.590 4.930 4.340 0.000 0.000 0.304 71 R C -1.109 175.177 176.300 -0.022 0.000 1.072 71 R CA -0.195 55.889 56.100 -0.027 0.000 0.980 71 R CB 1.637 31.930 30.300 -0.012 0.000 0.986 71 R HN 0.385 nan 8.270 nan 0.000 0.448 72 V N 4.426 124.328 119.914 -0.020 0.000 2.623 72 V HA 0.325 4.445 4.120 0.000 0.000 0.304 72 V C -0.883 175.221 176.094 0.015 0.000 1.054 72 V CA -0.850 61.442 62.300 -0.013 0.000 0.882 72 V CB 1.931 33.731 31.823 -0.038 0.000 1.002 72 V HN 0.706 nan 8.190 nan 0.000 0.424 73 R N 4.871 125.381 120.500 0.017 0.000 2.229 73 R HA 0.817 5.157 4.340 0.000 0.000 0.328 73 R C -0.524 175.788 176.300 0.020 0.000 1.009 73 R CA 0.120 56.246 56.100 0.044 0.000 0.864 73 R CB 1.340 31.664 30.300 0.041 0.000 1.085 73 R HN 0.864 nan 8.270 nan 0.000 0.453 74 A N 2.967 125.814 122.820 0.045 0.000 2.454 74 A HA 0.839 5.159 4.320 0.000 0.000 0.302 74 A C -1.441 176.197 177.584 0.090 0.000 1.079 74 A CA -0.625 51.366 52.037 -0.076 0.000 0.731 74 A CB 1.950 20.650 19.000 -0.500 0.000 1.299 74 A HN 0.820 nan 8.150 nan 0.000 0.413 75 A N 0.859 123.715 122.820 0.060 0.000 2.413 75 A HA 0.878 5.198 4.320 0.000 0.000 0.307 75 A C -0.273 177.394 177.584 0.138 0.000 1.087 75 A CA -0.681 51.490 52.037 0.223 0.000 0.750 75 A CB 1.269 20.458 19.000 0.314 0.000 1.296 75 A HN 1.054 nan 8.150 nan 0.000 0.423 76 R N 0.566 121.222 120.500 0.260 0.000 2.686 76 R HA 0.808 5.148 4.340 0.000 0.000 0.286 76 R C -1.251 175.156 176.300 0.179 0.000 0.969 76 R CA -0.380 55.773 56.100 0.089 0.000 0.898 76 R CB 1.137 31.591 30.300 0.257 0.000 1.183 76 R HN 1.315 nan 8.270 nan 0.000 0.456 77 F N -0.714 119.278 119.950 0.069 0.000 3.601 77 F HA 0.394 4.921 4.527 0.000 0.000 0.320 77 F C -1.230 174.590 175.800 0.033 0.000 0.977 77 F CA -0.741 57.287 58.000 0.047 0.000 0.806 77 F CB 0.128 39.152 39.000 0.039 0.000 1.789 77 F HN 0.868 nan 8.300 nan 0.000 0.434 78 E N -0.162 120.299 120.200 0.435 0.000 8.579 78 E HA -0.134 4.216 4.350 0.000 0.000 0.541 78 E C -0.270 176.405 176.600 0.124 0.000 1.412 78 E CA 0.762 57.326 56.400 0.274 0.000 2.608 78 E CB -0.335 29.517 29.700 0.254 0.000 0.975 78 E HN 0.957 nan 8.360 nan 0.000 0.263 79 E N 1.153 121.408 120.200 0.092 0.000 2.505 79 E HA -0.012 4.338 4.350 0.000 0.000 0.197 79 E C 1.019 177.640 176.600 0.036 0.000 1.111 79 E CA 1.482 57.916 56.400 0.056 0.000 0.887 79 E CB 0.171 29.899 29.700 0.047 0.000 0.913 79 E HN 0.488 nan 8.360 nan 0.000 0.517 80 E N 0.187 120.404 120.200 0.028 0.000 2.608 80 E HA 0.170 4.520 4.350 0.000 0.000 0.204 80 E C -0.014 176.584 176.600 -0.003 0.000 0.884 80 E CA 0.460 56.865 56.400 0.009 0.000 1.533 80 E CB 0.476 30.177 29.700 0.002 0.000 1.559 80 E HN 0.203 nan 8.360 nan 0.000 0.864 81 G N 1.966 110.758 108.800 -0.013 0.000 3.190 81 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 81 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 81 G C -0.833 174.013 174.900 -0.090 0.000 1.033 81 G CA 0.024 45.102 45.100 -0.037 0.000 0.797 81 G HN 0.350 nan 8.290 nan 0.000 0.567 82 E N -0.205 119.886 120.200 -0.182 0.000 2.472 82 E HA 0.701 5.051 4.350 0.000 0.000 0.290 82 E C -0.384 175.991 176.600 -0.374 0.000 1.059 82 E CA -0.394 55.869 56.400 -0.228 0.000 0.861 82 E CB 0.524 30.098 29.700 -0.210 0.000 1.213 82 E HN 2.014 nan 8.360 nan 0.000 0.425 83 A N 3.372 126.020 122.820 -0.286 0.000 2.317 83 A HA 0.787 5.107 4.320 0.000 0.000 0.327 83 A C -0.540 176.878 177.584 -0.277 0.000 1.178 83 A CA -0.766 51.071 52.037 -0.334 0.000 0.817 83 A CB 0.640 19.393 19.000 -0.411 0.000 1.189 83 A HN 0.611 nan 8.150 nan 0.000 0.489 84 I N 2.391 122.827 120.570 -0.223 0.000 2.460 84 I HA 0.553 4.723 4.170 0.000 0.000 0.298 84 I C -0.737 175.323 176.117 -0.094 0.000 0.989 84 I CA -0.615 60.623 61.300 -0.104 0.000 1.173 84 I CB 1.932 39.940 38.000 0.014 0.000 1.338 84 I HN 0.395 nan 8.210 nan 0.000 0.456 85 V N 4.774 124.642 119.914 -0.077 0.000 3.114 85 V HA 0.569 4.689 4.120 0.000 0.000 0.308 85 V C -0.815 175.260 176.094 -0.032 0.000 1.168 85 V CA -0.666 61.591 62.300 -0.072 0.000 1.015 85 V CB 2.348 34.099 31.823 -0.120 0.000 1.050 85 V HN 0.936 nan 8.190 nan 0.000 0.433 86 E N 1.209 121.397 120.200 -0.020 0.000 2.447 86 E HA 0.813 5.163 4.350 0.000 0.000 0.279 86 E C -0.370 176.229 176.600 -0.002 0.000 1.053 86 E CA -0.764 55.633 56.400 -0.005 0.000 0.840 86 E CB 1.781 31.484 29.700 0.005 0.000 1.409 86 E HN 0.942 nan 8.360 nan 0.000 0.461 87 A N 0.507 123.328 122.820 0.003 0.000 2.297 87 A HA 0.300 4.620 4.320 0.000 0.000 0.279 87 A C -0.043 177.545 177.584 0.006 0.000 1.219 87 A CA 0.431 52.471 52.037 0.004 0.000 0.827 87 A CB -0.063 18.942 19.000 0.008 0.000 1.129 87 A HN 0.639 nan 8.150 nan 0.000 0.511 88 E N 0.000 120.204 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.406 56.400 0.009 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440