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 1l0n_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TVREQcEQLE KCVKARERLE LCDERVSSRS QTEEDCTEEL DATA SEQUENCE LDFLHARDHc VAHKLFNSLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.599 176.600 -0.002 0.000 0.000 9 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 9 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 10 E N 0.566 120.765 120.200 -0.002 0.000 2.290 10 E HA 0.085 4.435 4.350 0.000 0.000 0.199 10 E C -0.571 176.028 176.600 -0.002 0.000 0.912 10 E CA 0.573 56.972 56.400 -0.002 0.000 0.924 10 E CB 1.014 30.713 29.700 -0.001 0.000 0.901 10 E HN 0.191 nan 8.360 nan 0.000 0.487 11 E N 0.060 120.258 120.200 -0.002 0.000 4.339 11 E HA -0.031 4.319 4.350 0.000 0.000 0.385 11 E C -1.090 175.509 176.600 -0.002 0.000 1.084 11 E CA 0.149 56.548 56.400 -0.002 0.000 0.734 11 E CB 0.156 29.855 29.700 -0.002 0.000 1.209 11 E HN 0.030 nan 8.360 nan 0.000 0.566 12 E N 3.070 123.268 120.200 -0.003 0.000 2.154 12 E HA 0.065 4.415 4.350 0.000 0.000 0.183 12 E C -1.188 175.410 176.600 -0.004 0.000 0.698 12 E CA 0.009 56.407 56.400 -0.003 0.000 1.259 12 E CB -0.265 29.434 29.700 -0.002 0.000 3.034 12 E HN 0.531 nan 8.360 nan 0.000 0.507 13 L N 1.960 123.180 121.223 -0.005 0.000 2.319 13 L HA 0.400 4.740 4.340 0.000 0.000 0.281 13 L C 0.367 177.232 176.870 -0.009 0.000 1.005 13 L CA -0.757 54.079 54.840 -0.007 0.000 0.828 13 L CB 1.785 43.840 42.059 -0.007 0.000 1.227 13 L HN -0.194 nan 8.230 nan 0.000 0.415 14 V N 1.807 121.716 119.914 -0.009 0.000 2.157 14 V HA -0.007 4.113 4.120 0.000 0.000 0.241 14 V C -0.009 176.075 176.094 -0.017 0.000 1.349 14 V CA -0.474 61.820 62.300 -0.011 0.000 1.319 14 V CB -0.927 30.890 31.823 -0.010 0.000 1.421 14 V HN 0.690 nan 8.190 nan 0.000 0.501 15 D N 6.013 126.402 120.400 -0.018 0.000 2.426 15 D HA 0.088 4.728 4.640 0.000 0.000 0.261 15 D C -1.327 174.953 176.300 -0.033 0.000 1.245 15 D CA -0.590 53.394 54.000 -0.026 0.000 0.917 15 D CB 1.049 41.836 40.800 -0.022 0.000 1.123 15 D HN 0.312 nan 8.370 nan 0.000 0.508 16 P HA -0.147 nan 4.420 nan 0.000 0.218 16 P C 1.392 178.655 177.300 -0.061 0.000 1.149 16 P CA 0.252 63.321 63.100 -0.053 0.000 0.817 16 P CB 0.252 31.909 31.700 -0.072 0.000 0.785 17 L N -0.366 120.814 121.223 -0.072 0.000 1.970 17 L HA -0.191 4.149 4.340 0.000 0.000 0.212 17 L C 2.111 178.958 176.870 -0.038 0.000 1.071 17 L CA 2.325 57.123 54.840 -0.069 0.000 0.751 17 L CB -1.708 40.310 42.059 -0.068 0.000 0.889 17 L HN -0.038 nan 8.230 nan 0.000 0.432 18 T N -1.065 113.473 114.554 -0.026 0.000 2.653 18 T HA -0.240 4.110 4.350 0.000 0.000 0.268 18 T C 1.717 176.412 174.700 -0.008 0.000 1.035 18 T CA 2.127 64.221 62.100 -0.010 0.000 1.154 18 T CB -0.642 68.222 68.868 -0.007 0.000 0.862 18 T HN 0.494 nan 8.240 nan 0.000 0.441 19 T N 1.919 116.464 114.554 -0.015 0.000 2.595 19 T HA -0.103 4.247 4.350 0.000 0.000 0.264 19 T C 2.220 176.913 174.700 -0.012 0.000 1.058 19 T CA 1.521 63.614 62.100 -0.012 0.000 1.166 19 T CB -0.670 68.188 68.868 -0.016 0.000 0.863 19 T HN 0.208 nan 8.240 nan 0.000 0.415 20 V N 1.366 121.267 119.914 -0.022 0.000 2.490 20 V HA -0.161 3.959 4.120 0.000 0.000 0.250 20 V C 2.562 178.647 176.094 -0.016 0.000 1.061 20 V CA 1.541 63.828 62.300 -0.022 0.000 1.064 20 V CB -0.731 31.070 31.823 -0.035 0.000 0.670 20 V HN 0.338 nan 8.190 nan 0.000 0.461 21 R N -0.050 120.441 120.500 -0.014 0.000 2.091 21 R HA -0.189 4.151 4.340 0.000 0.000 0.238 21 R C 2.381 178.690 176.300 0.015 0.000 1.136 21 R CA 1.865 57.965 56.100 0.000 0.000 0.959 21 R CB -0.287 30.020 30.300 0.012 0.000 0.856 21 R HN 0.648 nan 8.270 nan 0.000 0.437 22 E N 0.320 120.529 120.200 0.016 0.000 2.035 22 E HA -0.326 4.024 4.350 0.000 0.000 0.204 22 E C 2.068 178.679 176.600 0.019 0.000 1.025 22 E CA 1.668 58.082 56.400 0.023 0.000 0.835 22 E CB -0.167 29.542 29.700 0.015 0.000 0.764 22 E HN 0.333 nan 8.360 nan 0.000 0.457 23 Q N 0.202 120.006 119.800 0.007 0.000 2.112 23 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 23 Q C 2.293 178.291 176.000 -0.003 0.000 0.987 23 Q CA 1.722 57.526 55.803 0.003 0.000 0.858 23 Q CB -0.217 28.520 28.738 -0.002 0.000 0.905 23 Q HN 0.368 nan 8.270 nan 0.000 0.420 24 c N 0.437 119.032 118.600 -0.009 0.000 2.496 24 c HA -0.142 4.428 4.570 0.000 0.000 0.281 24 c C 2.605 176.671 174.090 -0.039 0.000 1.250 24 c CA 1.378 57.691 56.329 -0.026 0.000 1.717 24 c CB -1.014 41.477 42.510 -0.031 0.000 2.082 24 c HN 0.780 nan 8.230 nan 0.000 0.472 25 E N 0.053 120.243 120.200 -0.017 0.000 2.086 25 E HA -0.338 4.012 4.350 0.000 0.000 0.205 25 E C 2.009 178.634 176.600 0.042 0.000 1.027 25 E CA 2.087 58.497 56.400 0.016 0.000 0.830 25 E CB -0.442 29.355 29.700 0.162 0.000 0.751 25 E HN 0.728 nan 8.360 nan 0.000 0.456 26 Q N 0.367 120.197 119.800 0.050 0.000 1.867 26 Q HA -0.197 4.143 4.340 0.000 0.000 0.243 26 Q C 0.820 176.837 176.000 0.028 0.000 1.036 26 Q CA 1.592 57.422 55.803 0.046 0.000 0.889 26 Q CB -0.632 28.122 28.738 0.026 0.000 0.983 26 Q HN 0.377 nan 8.270 nan 0.000 0.418 27 L N 1.901 123.126 121.223 0.002 0.000 3.605 27 L HA -0.297 4.043 4.340 0.000 0.000 0.434 27 L C 1.621 178.486 176.870 -0.009 0.000 1.161 27 L CA 0.226 55.060 54.840 -0.010 0.000 0.727 27 L CB -0.166 41.880 42.059 -0.023 0.000 1.020 27 L HN 0.527 nan 8.230 nan 0.000 0.781 28 E N 3.093 123.291 120.200 -0.003 0.000 2.627 28 E HA -0.392 3.958 4.350 0.000 0.000 0.249 28 E C 1.777 178.378 176.600 0.002 0.000 1.012 28 E CA 3.063 59.463 56.400 0.001 0.000 1.272 28 E CB -0.011 29.685 29.700 -0.006 0.000 1.200 28 E HN 0.669 nan 8.360 nan 0.000 0.495 29 K N -0.520 119.871 120.400 -0.014 0.000 2.074 29 K HA -0.195 4.125 4.320 0.000 0.000 0.209 29 K C 2.399 178.991 176.600 -0.013 0.000 1.048 29 K CA 1.877 58.155 56.287 -0.015 0.000 0.926 29 K CB -0.309 32.173 32.500 -0.031 0.000 0.713 29 K HN 0.363 nan 8.250 nan 0.000 0.444 30 C N 0.651 119.920 119.300 -0.051 0.000 2.464 30 C HA 0.038 4.498 4.460 0.000 0.000 0.278 30 C C 2.741 177.808 174.990 0.128 0.000 1.375 30 C CA -0.262 58.710 59.018 -0.077 0.000 1.761 30 C CB -0.610 26.941 27.740 -0.316 0.000 1.944 30 C HN 0.195 nan 8.230 nan 0.000 0.509 31 V N 1.739 121.705 119.914 0.086 0.000 2.255 31 V HA -0.254 3.866 4.120 0.000 0.000 0.247 31 V C 2.596 178.751 176.094 0.101 0.000 1.051 31 V CA 1.916 64.278 62.300 0.103 0.000 1.018 31 V CB -0.604 31.253 31.823 0.056 0.000 0.641 31 V HN 0.561 nan 8.190 nan 0.000 0.445 32 K N 0.025 120.469 120.400 0.073 0.000 2.057 32 K HA -0.139 4.181 4.320 0.000 0.000 0.207 32 K C 2.324 178.977 176.600 0.087 0.000 1.049 32 K CA 1.488 57.812 56.287 0.062 0.000 0.931 32 K CB -0.434 32.090 32.500 0.039 0.000 0.714 32 K HN 0.478 nan 8.250 nan 0.000 0.440 33 A N 1.573 124.468 122.820 0.125 0.000 1.877 33 A HA -0.199 4.121 4.320 0.000 0.000 0.216 33 A C 2.124 179.833 177.584 0.208 0.000 1.186 33 A CA 1.603 53.744 52.037 0.172 0.000 0.620 33 A CB -0.497 18.631 19.000 0.212 0.000 0.822 33 A HN 0.226 nan 8.150 nan 0.000 0.443 34 R N -0.303 120.377 120.500 0.299 0.000 2.120 34 R HA -0.167 4.173 4.340 0.000 0.000 0.234 34 R C 2.105 178.427 176.300 0.037 0.000 1.123 34 R CA 1.682 57.849 56.100 0.112 0.000 0.975 34 R CB -0.261 30.101 30.300 0.103 0.000 0.866 34 R HN 0.733 nan 8.270 nan 0.000 0.446 35 E N 0.163 120.400 120.200 0.062 0.000 2.038 35 E HA -0.241 4.109 4.350 0.000 0.000 0.195 35 E C 1.997 178.609 176.600 0.020 0.000 1.000 35 E CA 1.550 57.969 56.400 0.032 0.000 0.803 35 E CB 0.073 29.794 29.700 0.035 0.000 0.750 35 E HN 0.310 nan 8.360 nan 0.000 0.448 36 R N -0.014 120.505 120.500 0.031 0.000 2.105 36 R HA -0.157 4.183 4.340 0.000 0.000 0.239 36 R C 2.539 178.844 176.300 0.009 0.000 1.135 36 R CA 0.992 57.105 56.100 0.022 0.000 0.967 36 R CB -0.350 29.969 30.300 0.032 0.000 0.861 36 R HN 0.229 nan 8.270 nan 0.000 0.442 37 L N 1.290 122.514 121.223 0.003 0.000 1.955 37 L HA -0.238 4.102 4.340 0.000 0.000 0.213 37 L C 2.111 178.960 176.870 -0.036 0.000 1.072 37 L CA 1.831 56.653 54.840 -0.029 0.000 0.755 37 L CB -0.236 41.770 42.059 -0.089 0.000 0.888 37 L HN 0.152 nan 8.230 nan 0.000 0.432 38 E N -0.575 119.601 120.200 -0.041 0.000 2.097 38 E HA -0.280 4.070 4.350 0.000 0.000 0.196 38 E C 2.248 178.837 176.600 -0.019 0.000 1.000 38 E CA 1.544 57.924 56.400 -0.034 0.000 0.804 38 E CB -0.290 29.393 29.700 -0.029 0.000 0.740 38 E HN 0.451 nan 8.360 nan 0.000 0.454 39 L N 0.447 121.663 121.223 -0.010 0.000 1.955 39 L HA -0.258 4.082 4.340 0.000 0.000 0.213 39 L C 2.834 179.700 176.870 -0.007 0.000 1.072 39 L CA 1.411 56.248 54.840 -0.005 0.000 0.755 39 L CB -0.697 41.362 42.059 0.001 0.000 0.888 39 L HN 0.413 nan 8.230 nan 0.000 0.432 40 C N -0.032 119.264 119.300 -0.006 0.000 2.425 40 C HA -0.197 4.263 4.460 0.000 0.000 0.277 40 C C 2.543 177.527 174.990 -0.011 0.000 1.280 40 C CA 1.026 60.040 59.018 -0.006 0.000 1.744 40 C CB -0.840 26.898 27.740 -0.003 0.000 1.989 40 C HN 0.539 nan 8.230 nan 0.000 0.491 41 D N 0.279 120.669 120.400 -0.017 0.000 2.104 41 D HA -0.145 4.495 4.640 0.000 0.000 0.194 41 D C 2.114 178.404 176.300 -0.017 0.000 0.994 41 D CA 1.586 55.573 54.000 -0.022 0.000 0.830 41 D CB -0.383 40.397 40.800 -0.033 0.000 0.959 41 D HN 0.653 nan 8.370 nan 0.000 0.452 42 E N -0.266 119.925 120.200 -0.015 0.000 2.265 42 E HA -0.114 4.236 4.350 0.000 0.000 0.196 42 E C 2.270 178.865 176.600 -0.009 0.000 0.996 42 E CA 0.604 56.996 56.400 -0.012 0.000 0.832 42 E CB 0.164 29.858 29.700 -0.011 0.000 0.756 42 E HN 0.260 nan 8.360 nan 0.000 0.491 43 R N -0.092 120.404 120.500 -0.008 0.000 2.057 43 R HA -0.059 4.281 4.340 0.000 0.000 0.229 43 R C 2.365 178.661 176.300 -0.006 0.000 1.136 43 R CA 1.250 57.346 56.100 -0.006 0.000 0.952 43 R CB -0.532 29.765 30.300 -0.004 0.000 0.848 43 R HN 0.035 nan 8.270 nan 0.000 0.430 44 V N 1.176 121.086 119.914 -0.007 0.000 2.324 44 V HA -0.274 3.846 4.120 0.000 0.000 0.250 44 V C 2.162 178.252 176.094 -0.007 0.000 1.060 44 V CA 2.157 64.453 62.300 -0.007 0.000 1.042 44 V CB -0.507 31.311 31.823 -0.008 0.000 0.650 44 V HN 0.302 nan 8.190 nan 0.000 0.450 45 S N -0.063 115.632 115.700 -0.008 0.000 2.383 45 S HA -0.119 4.351 4.470 0.000 0.000 0.227 45 S C 1.803 176.399 174.600 -0.006 0.000 1.026 45 S CA 1.299 59.494 58.200 -0.008 0.000 0.981 45 S CB -0.256 62.938 63.200 -0.010 0.000 0.818 45 S HN 0.588 nan 8.310 nan 0.000 0.472 46 S N 1.174 116.870 115.700 -0.006 0.000 2.894 46 S HA 0.216 4.686 4.470 0.000 0.000 0.231 46 S C 0.564 175.162 174.600 -0.004 0.000 0.971 46 S CA 0.328 58.525 58.200 -0.005 0.000 1.005 46 S CB -0.077 63.120 63.200 -0.005 0.000 0.799 46 S HN 0.309 nan 8.310 nan 0.000 0.527 47 R N -1.617 118.880 120.500 -0.004 0.000 3.142 47 R HA 0.485 4.825 4.340 0.000 0.000 0.260 47 R C 0.510 176.808 176.300 -0.003 0.000 1.129 47 R CA -0.286 55.812 56.100 -0.003 0.000 0.976 47 R CB 0.605 30.903 30.300 -0.003 0.000 1.396 47 R HN 0.059 nan 8.270 nan 0.000 0.434 48 S N -0.993 114.705 115.700 -0.003 0.000 3.799 48 S HA 0.046 4.516 4.470 0.000 0.000 0.170 48 S C -0.009 174.590 174.600 -0.002 0.000 0.840 48 S CA -0.199 58.000 58.200 -0.002 0.000 1.025 48 S CB 0.073 63.271 63.200 -0.002 0.000 1.455 48 S HN 0.493 nan 8.310 nan 0.000 0.804 49 Q N 2.106 121.905 119.800 -0.002 0.000 2.362 49 Q HA 0.085 4.425 4.340 0.000 0.000 0.210 49 Q C 0.005 176.004 176.000 -0.001 0.000 0.924 49 Q CA 0.181 55.983 55.803 -0.001 0.000 0.982 49 Q CB -0.440 28.297 28.738 -0.001 0.000 1.028 49 Q HN 0.427 nan 8.270 nan 0.000 0.482 50 T N -1.349 113.204 114.554 -0.002 0.000 2.862 50 T HA 0.181 4.531 4.350 0.000 0.000 0.276 50 T C 0.349 175.048 174.700 -0.001 0.000 0.974 50 T CA -0.207 61.892 62.100 -0.002 0.000 0.966 50 T CB 1.221 70.088 68.868 -0.002 0.000 1.072 50 T HN 0.401 nan 8.240 nan 0.000 0.538 51 E N -0.629 119.570 120.200 -0.001 0.000 2.673 51 E HA 0.128 4.478 4.350 0.000 0.000 0.215 51 E C -0.374 176.225 176.600 -0.000 0.000 0.935 51 E CA -0.116 56.284 56.400 -0.001 0.000 1.341 51 E CB 0.505 30.205 29.700 -0.000 0.000 1.277 51 E HN 0.666 nan 8.360 nan 0.000 0.667 52 E N 1.996 122.196 120.200 -0.001 0.000 1.939 52 E HA -0.063 4.287 4.350 0.000 0.000 0.259 52 E C -0.376 176.224 176.600 -0.001 0.000 1.259 52 E CA 0.033 56.432 56.400 -0.000 0.000 0.971 52 E CB 0.156 29.856 29.700 -0.000 0.000 1.055 52 E HN 0.126 nan 8.360 nan 0.000 0.420 53 D N 2.732 123.132 120.400 -0.000 0.000 2.324 53 D HA -0.038 4.602 4.640 0.000 0.000 0.235 53 D C 0.803 177.102 176.300 -0.001 0.000 1.095 53 D CA 0.093 54.092 54.000 -0.001 0.000 0.871 53 D CB -0.252 40.548 40.800 0.000 0.000 0.906 53 D HN 0.544 nan 8.370 nan 0.000 0.522 54 C N -0.417 118.883 119.300 -0.001 0.000 4.378 54 C HA -0.261 4.199 4.460 0.000 0.000 0.279 54 C C 2.358 177.350 174.990 0.002 0.000 1.481 54 C CA 1.231 60.248 59.018 -0.002 0.000 1.849 54 C CB -2.349 25.385 27.740 -0.009 0.000 1.542 54 C HN 0.371 nan 8.230 nan 0.000 0.743 55 T N -0.266 114.292 114.554 0.006 0.000 2.777 55 T HA -0.169 4.181 4.350 0.000 0.000 0.266 55 T C 1.522 176.235 174.700 0.021 0.000 1.040 55 T CA 1.831 63.938 62.100 0.012 0.000 1.141 55 T CB -0.199 68.676 68.868 0.012 0.000 0.868 55 T HN 0.864 nan 8.240 nan 0.000 0.444 56 E N 0.813 121.025 120.200 0.019 0.000 2.038 56 E HA -0.222 4.128 4.350 0.000 0.000 0.195 56 E C 2.011 178.633 176.600 0.036 0.000 1.000 56 E CA 1.484 57.898 56.400 0.023 0.000 0.803 56 E CB -0.048 29.660 29.700 0.014 0.000 0.750 56 E HN 0.441 nan 8.360 nan 0.000 0.448 57 E N 0.575 120.795 120.200 0.033 0.000 2.130 57 E HA -0.222 4.128 4.350 0.000 0.000 0.196 57 E C 1.966 178.613 176.600 0.079 0.000 0.998 57 E CA 1.210 57.638 56.400 0.047 0.000 0.806 57 E CB -0.244 29.472 29.700 0.027 0.000 0.738 57 E HN 0.224 nan 8.360 nan 0.000 0.459 58 L N 0.271 121.528 121.223 0.058 0.000 1.994 58 L HA -0.164 4.176 4.340 0.000 0.000 0.208 58 L C 1.951 178.917 176.870 0.161 0.000 1.071 58 L CA 1.614 56.500 54.840 0.078 0.000 0.745 58 L CB -0.372 41.706 42.059 0.033 0.000 0.892 58 L HN 0.169 nan 8.230 nan 0.000 0.431 59 L N -0.815 120.479 121.223 0.118 0.000 2.012 59 L HA -0.253 4.087 4.340 0.000 0.000 0.210 59 L C 2.287 179.251 176.870 0.157 0.000 1.073 59 L CA 1.509 56.427 54.840 0.129 0.000 0.748 59 L CB -1.170 40.940 42.059 0.085 0.000 0.891 59 L HN 0.287 nan 8.230 nan 0.000 0.431 60 D N 0.062 120.535 120.400 0.122 0.000 2.116 60 D HA -0.248 4.392 4.640 0.000 0.000 0.193 60 D C 1.858 178.253 176.300 0.159 0.000 0.998 60 D CA 1.391 55.452 54.000 0.102 0.000 0.836 60 D CB -0.448 40.391 40.800 0.065 0.000 0.951 60 D HN 0.257 nan 8.370 nan 0.000 0.449 61 F N 1.224 121.207 119.950 0.056 0.000 2.046 61 F HA -0.201 4.326 4.527 0.000 0.000 0.297 61 F C 2.147 177.991 175.800 0.073 0.000 1.123 61 F CA 1.392 59.425 58.000 0.055 0.000 1.199 61 F CB -0.407 38.615 39.000 0.035 0.000 0.972 61 F HN -0.096 nan 8.300 nan 0.000 0.474 62 L N -0.241 121.150 121.223 0.280 0.000 2.013 62 L HA -0.320 4.020 4.340 0.000 0.000 0.212 62 L C 2.776 179.666 176.870 0.034 0.000 1.073 62 L CA 1.863 56.794 54.840 0.151 0.000 0.753 62 L CB -1.306 40.883 42.059 0.218 0.000 0.890 62 L HN 0.375 nan 8.230 nan 0.000 0.432 63 H N 0.444 119.519 119.070 0.008 0.000 2.265 63 H HA -0.246 4.310 4.556 -0.000 0.000 0.295 63 H C 2.125 177.440 175.328 -0.022 0.000 1.084 63 H CA 2.141 58.194 56.048 0.009 0.000 1.261 63 H CB 0.121 29.895 29.762 0.020 0.000 1.360 63 H HN 0.345 nan 8.280 nan 0.000 0.487 64 A N 1.851 124.733 122.820 0.104 0.000 1.917 64 A HA -0.210 4.110 4.320 0.000 0.000 0.219 64 A C 2.666 180.174 177.584 -0.128 0.000 1.182 64 A CA 1.803 53.837 52.037 -0.004 0.000 0.633 64 A CB -0.743 18.229 19.000 -0.046 0.000 0.819 64 A HN 0.488 nan 8.150 nan 0.000 0.448 65 R N -0.297 120.038 120.500 -0.275 0.000 2.070 65 R HA -0.166 4.174 4.340 0.000 0.000 0.232 65 R C 1.495 177.716 176.300 -0.132 0.000 1.138 65 R CA 1.995 57.922 56.100 -0.287 0.000 0.936 65 R CB -0.640 29.368 30.300 -0.487 0.000 0.839 65 R HN 0.453 nan 8.270 nan 0.000 0.429 66 D N -0.474 119.860 120.400 -0.110 0.000 2.149 66 D HA -0.192 4.448 4.640 0.000 0.000 0.198 66 D C 1.799 178.058 176.300 -0.068 0.000 0.990 66 D CA 1.502 55.457 54.000 -0.075 0.000 0.839 66 D CB -0.518 40.247 40.800 -0.059 0.000 0.948 66 D HN 0.508 nan 8.370 nan 0.000 0.460 67 H N 0.067 119.028 119.070 -0.181 0.000 2.290 67 H HA -0.146 4.410 4.556 0.000 0.000 0.298 67 H C 2.335 177.654 175.328 -0.014 0.000 1.087 67 H CA 2.366 58.340 56.048 -0.122 0.000 1.291 67 H CB -0.353 29.317 29.762 -0.153 0.000 1.369 67 H HN 0.255 nan 8.280 nan 0.000 0.492 68 c N -0.085 118.592 118.600 0.129 0.000 2.419 68 c HA -0.066 4.504 4.570 0.000 0.000 0.281 68 c C 2.622 176.730 174.090 0.029 0.000 1.336 68 c CA 0.853 57.232 56.329 0.083 0.000 1.770 68 c CB -1.304 41.221 42.510 0.026 0.000 1.929 68 c HN 0.488 nan 8.230 nan 0.000 0.509 69 V N 2.064 121.970 119.914 -0.013 0.000 2.244 69 V HA -0.094 4.026 4.120 0.000 0.000 0.244 69 V C 3.202 179.283 176.094 -0.021 0.000 1.042 69 V CA 2.306 64.591 62.300 -0.026 0.000 1.006 69 V CB -1.568 30.230 31.823 -0.043 0.000 0.641 69 V HN 0.689 nan 8.190 nan 0.000 0.446 70 A N -0.784 122.010 122.820 -0.044 0.000 1.892 70 A HA -0.358 3.962 4.320 0.000 0.000 0.218 70 A C 2.055 179.628 177.584 -0.018 0.000 1.188 70 A CA 2.650 54.666 52.037 -0.035 0.000 0.631 70 A CB -1.061 17.867 19.000 -0.120 0.000 0.822 70 A HN 0.733 nan 8.150 nan 0.000 0.447 71 H N -0.594 118.405 119.070 -0.117 0.000 2.352 71 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 71 H C 1.780 177.096 175.328 -0.020 0.000 1.097 71 H CA 2.095 58.098 56.048 -0.075 0.000 1.311 71 H CB 0.082 29.803 29.762 -0.069 0.000 1.377 71 H HN 0.468 nan 8.280 nan 0.000 0.504 72 K N -0.558 119.919 120.400 0.128 0.000 2.379 72 K HA 0.027 4.347 4.320 0.000 0.000 0.194 72 K C 1.183 177.802 176.600 0.032 0.000 1.031 72 K CA -0.116 56.214 56.287 0.072 0.000 1.037 72 K CB 0.445 32.969 32.500 0.040 0.000 0.824 72 K HN 0.088 nan 8.250 nan 0.000 0.516 73 L N 0.429 121.660 121.223 0.014 0.000 1.848 73 L HA -0.017 4.323 4.340 0.000 0.000 0.225 73 L C 1.465 178.312 176.870 -0.038 0.000 1.106 73 L CA 1.454 56.254 54.840 -0.066 0.000 0.906 73 L CB -0.585 41.358 42.059 -0.193 0.000 0.914 73 L HN 0.016 nan 8.230 nan 0.000 0.476 74 F N 0.414 120.348 119.950 -0.026 0.000 2.194 74 F HA -0.413 4.114 4.527 0.000 0.000 0.297 74 F C 2.020 177.809 175.800 -0.019 0.000 1.028 74 F CA 1.629 59.614 58.000 -0.025 0.000 1.333 74 F CB -1.065 37.913 39.000 -0.035 0.000 1.087 74 F HN 0.437 nan 8.300 nan 0.000 0.517 75 N N -0.195 118.586 118.700 0.136 0.000 2.037 75 N HA -0.217 4.523 4.740 0.000 0.000 0.196 75 N C 1.944 177.486 175.510 0.054 0.000 1.034 75 N CA 2.034 55.130 53.050 0.078 0.000 0.861 75 N CB -0.703 37.815 38.487 0.052 0.000 1.039 75 N HN 0.159 nan 8.380 nan 0.000 0.427 76 S N 0.244 115.961 115.700 0.028 0.000 2.357 76 S HA 0.081 4.551 4.470 0.000 0.000 0.221 76 S C 0.695 175.303 174.600 0.014 0.000 1.031 76 S CA 0.094 58.300 58.200 0.010 0.000 0.982 76 S CB -0.263 62.930 63.200 -0.012 0.000 0.853 76 S HN 0.186 nan 8.310 nan 0.000 0.458 77 L N 2.281 123.507 121.223 0.005 0.000 2.605 77 L HA -0.047 4.293 4.340 0.000 0.000 0.296 77 L C 0.481 177.387 176.870 0.060 0.000 1.255 77 L CA 0.616 55.468 54.840 0.020 0.000 0.879 77 L CB 0.045 42.114 42.059 0.016 0.000 1.124 77 L HN 0.273 nan 8.230 nan 0.000 0.507 78 K N 0.000 120.426 120.400 0.043 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.311 56.287 0.041 0.000 0.838 78 K CB 0.000 32.514 32.500 0.022 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543