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 1fxk_1_A DATA FIRST_RESID 5 DATA SEQUENCE QNVQHQLAQF QQLQQQAQAI SVQKQTVEXQ INETQKALEE LSRAADDAEV DATA SEQUENCE YKSSGNILIR VAKDELTEEL QEKLETLQLR EKTIERQEER VXKKLQEXQV DATA SEQUENCE NIQEAXK 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 5 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 5 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 6 N N 0.338 119.015 118.700 -0.039 0.000 2.483 6 N HA 0.300 5.040 4.740 0.000 0.000 0.269 6 N C 0.806 176.348 175.510 0.054 0.000 1.209 6 N CA -0.582 52.469 53.050 0.001 0.000 0.969 6 N CB 1.499 39.979 38.487 -0.011 0.000 1.173 6 N HN 0.326 nan 8.380 nan 0.000 0.475 7 V N 0.841 120.778 119.914 0.039 0.000 2.527 7 V HA -0.298 3.822 4.120 0.000 0.000 0.255 7 V C 2.420 178.549 176.094 0.059 0.000 1.081 7 V CA 1.762 64.083 62.300 0.035 0.000 1.092 7 V CB -1.042 30.787 31.823 0.010 0.000 0.673 7 V HN 0.709 nan 8.190 nan 0.000 0.470 8 Q N -0.800 119.059 119.800 0.098 0.000 2.079 8 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 8 Q C 2.248 178.316 176.000 0.114 0.000 0.974 8 Q CA 1.816 57.684 55.803 0.109 0.000 0.840 8 Q CB -0.201 28.626 28.738 0.150 0.000 0.898 8 Q HN 0.717 nan 8.270 nan 0.000 0.430 9 H N 0.061 119.140 119.070 0.015 0.000 2.470 9 H HA 0.019 4.575 4.556 0.000 0.000 0.289 9 H C 1.768 177.116 175.328 0.033 0.000 1.033 9 H CA 0.817 56.878 56.048 0.022 0.000 1.331 9 H CB 0.198 29.971 29.762 0.017 0.000 1.414 9 H HN 0.223 nan 8.280 nan 0.000 0.545 10 Q N -0.290 119.597 119.800 0.145 0.000 2.079 10 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 10 Q C 1.973 178.032 176.000 0.098 0.000 0.974 10 Q CA 1.121 56.984 55.803 0.099 0.000 0.840 10 Q CB -0.078 28.697 28.738 0.061 0.000 0.898 10 Q HN 0.321 nan 8.270 nan 0.000 0.430 11 L N 0.210 121.473 121.223 0.067 0.000 2.141 11 L HA -0.040 4.300 4.340 0.000 0.000 0.209 11 L C 2.022 178.960 176.870 0.112 0.000 1.094 11 L CA 1.672 56.552 54.840 0.066 0.000 0.763 11 L CB -0.452 41.615 42.059 0.014 0.000 0.908 11 L HN 0.082 nan 8.230 nan 0.000 0.437 12 A N -1.096 121.756 122.820 0.054 0.000 1.930 12 A HA -0.201 4.119 4.320 0.000 0.000 0.217 12 A C 2.171 179.785 177.584 0.050 0.000 1.175 12 A CA 1.593 53.640 52.037 0.017 0.000 0.627 12 A CB -0.424 18.524 19.000 -0.087 0.000 0.815 12 A HN 0.636 nan 8.150 nan 0.000 0.443 13 Q N -1.793 118.055 119.800 0.080 0.000 2.083 13 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 13 Q C 1.906 177.965 176.000 0.097 0.000 0.969 13 Q CA 1.432 57.280 55.803 0.076 0.000 0.838 13 Q CB -0.310 28.479 28.738 0.086 0.000 0.900 13 Q HN 0.726 nan 8.270 nan 0.000 0.436 14 F N 1.945 121.895 119.950 0.001 0.000 2.095 14 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 14 F C 2.096 177.894 175.800 -0.003 0.000 1.104 14 F CA 1.746 59.746 58.000 0.001 0.000 1.232 14 F CB 0.043 39.044 39.000 0.002 0.000 0.987 14 F HN 0.025 nan 8.300 nan 0.000 0.475 15 Q N -0.431 119.461 119.800 0.153 0.000 2.230 15 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 15 Q C 2.266 178.235 176.000 -0.052 0.000 0.963 15 Q CA 1.279 57.104 55.803 0.035 0.000 0.866 15 Q CB -0.349 28.448 28.738 0.099 0.000 0.931 15 Q HN 0.602 nan 8.270 nan 0.000 0.452 16 Q N 0.971 120.752 119.800 -0.033 0.000 2.046 16 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 16 Q C 2.066 178.017 176.000 -0.080 0.000 0.975 16 Q CA 0.973 56.751 55.803 -0.042 0.000 0.836 16 Q CB -0.004 28.723 28.738 -0.019 0.000 0.896 16 Q HN 0.411 nan 8.270 nan 0.000 0.428 17 L N 0.542 121.693 121.223 -0.121 0.000 2.083 17 L HA -0.228 4.112 4.340 0.000 0.000 0.209 17 L C 2.609 179.358 176.870 -0.201 0.000 1.083 17 L CA 1.343 56.089 54.840 -0.157 0.000 0.752 17 L CB -0.309 41.632 42.059 -0.197 0.000 0.899 17 L HN 0.326 nan 8.230 nan 0.000 0.433 18 Q N -0.683 118.951 119.800 -0.278 0.000 2.167 18 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 18 Q C 2.159 178.083 176.000 -0.127 0.000 0.970 18 Q CA 1.431 57.091 55.803 -0.238 0.000 0.855 18 Q CB -0.090 28.496 28.738 -0.253 0.000 0.911 18 Q HN 0.553 nan 8.270 nan 0.000 0.438 19 Q N 0.914 120.655 119.800 -0.098 0.000 2.046 19 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 19 Q C 1.875 177.841 176.000 -0.056 0.000 0.975 19 Q CA 1.335 57.102 55.803 -0.061 0.000 0.836 19 Q CB 0.078 28.789 28.738 -0.045 0.000 0.896 19 Q HN 0.420 nan 8.270 nan 0.000 0.428 20 Q N 0.049 119.811 119.800 -0.063 0.000 2.050 20 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 20 Q C 2.167 178.136 176.000 -0.053 0.000 0.980 20 Q CA 1.513 57.285 55.803 -0.052 0.000 0.840 20 Q CB -0.244 28.463 28.738 -0.052 0.000 0.898 20 Q HN 0.536 nan 8.270 nan 0.000 0.424 21 A N 0.650 123.427 122.820 -0.072 0.000 1.978 21 A HA -0.285 4.035 4.320 0.000 0.000 0.220 21 A C 2.013 179.568 177.584 -0.049 0.000 1.170 21 A CA 1.855 53.853 52.037 -0.066 0.000 0.636 21 A CB -0.466 18.480 19.000 -0.091 0.000 0.810 21 A HN 0.272 nan 8.150 nan 0.000 0.448 22 Q N -0.461 119.310 119.800 -0.048 0.000 2.137 22 Q HA 0.179 4.519 4.340 0.000 0.000 0.198 22 Q C 1.974 177.958 176.000 -0.027 0.000 0.960 22 Q CA 1.732 57.514 55.803 -0.035 0.000 0.847 22 Q CB -0.597 28.121 28.738 -0.033 0.000 0.915 22 Q HN 0.511 nan 8.270 nan 0.000 0.448 23 A N 0.091 122.894 122.820 -0.028 0.000 1.969 23 A HA -0.067 4.253 4.320 0.000 0.000 0.218 23 A C 2.067 179.640 177.584 -0.020 0.000 1.169 23 A CA 1.192 53.215 52.037 -0.022 0.000 0.635 23 A CB -0.569 18.418 19.000 -0.022 0.000 0.810 23 A HN 0.455 nan 8.150 nan 0.000 0.445 24 I N -1.141 119.415 120.570 -0.023 0.000 2.439 24 I HA -0.148 4.022 4.170 0.000 0.000 0.251 24 I C 2.691 178.798 176.117 -0.017 0.000 1.139 24 I CA 1.230 62.518 61.300 -0.020 0.000 1.438 24 I CB -0.081 37.905 38.000 -0.023 0.000 1.085 24 I HN 0.339 nan 8.210 nan 0.000 0.427 25 S N 0.128 115.817 115.700 -0.019 0.000 2.423 25 S HA -0.099 4.371 4.470 0.000 0.000 0.231 25 S C 1.992 176.584 174.600 -0.012 0.000 1.014 25 S CA 0.922 59.113 58.200 -0.016 0.000 0.965 25 S CB -0.033 63.157 63.200 -0.017 0.000 0.785 25 S HN 0.226 nan 8.310 nan 0.000 0.495 26 V N 1.478 121.384 119.914 -0.013 0.000 2.488 26 V HA -0.109 4.011 4.120 0.000 0.000 0.246 26 V C 2.428 178.517 176.094 -0.009 0.000 1.046 26 V CA 1.515 63.809 62.300 -0.010 0.000 1.053 26 V CB -0.623 31.194 31.823 -0.011 0.000 0.679 26 V HN 0.517 nan 8.190 nan 0.000 0.458 27 Q N 0.017 119.811 119.800 -0.010 0.000 2.119 27 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 27 Q C 2.327 178.323 176.000 -0.007 0.000 0.972 27 Q CA 1.500 57.298 55.803 -0.008 0.000 0.847 27 Q CB -0.235 28.498 28.738 -0.009 0.000 0.903 27 Q HN 0.542 nan 8.270 nan 0.000 0.433 28 K N 1.036 121.431 120.400 -0.008 0.000 2.063 28 K HA -0.235 4.085 4.320 0.000 0.000 0.208 28 K C 2.213 178.810 176.600 -0.006 0.000 1.048 28 K CA 1.413 57.696 56.287 -0.007 0.000 0.928 28 K CB 0.008 32.504 32.500 -0.008 0.000 0.713 28 K HN 0.171 nan 8.250 nan 0.000 0.442 29 Q N -0.125 119.672 119.800 -0.006 0.000 2.119 29 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 29 Q C 1.492 177.490 176.000 -0.004 0.000 0.972 29 Q CA 1.749 57.549 55.803 -0.005 0.000 0.847 29 Q CB 0.056 28.791 28.738 -0.005 0.000 0.903 29 Q HN 0.293 nan 8.270 nan 0.000 0.433 30 T N 0.599 115.151 114.554 -0.004 0.000 2.737 30 T HA -0.110 4.240 4.350 0.000 0.000 0.265 30 T C 1.810 176.508 174.700 -0.003 0.000 1.038 30 T CA 1.262 63.360 62.100 -0.003 0.000 1.144 30 T CB -0.359 68.507 68.868 -0.004 0.000 0.866 30 T HN 0.163 nan 8.240 nan 0.000 0.434 31 V N 1.067 120.980 119.914 -0.003 0.000 2.427 31 V HA -0.066 4.054 4.120 0.000 0.000 0.248 31 V C 1.259 177.352 176.094 -0.002 0.000 1.051 31 V CA 1.393 63.691 62.300 -0.002 0.000 1.048 31 V CB -0.347 31.474 31.823 -0.003 0.000 0.666 31 V HN 0.510 nan 8.190 nan 0.000 0.456 35 I N 1.679 122.249 120.570 0.001 0.000 2.233 35 I HA -0.194 3.976 4.170 0.000 0.000 0.243 35 I C 1.734 177.851 176.117 0.001 0.000 1.093 35 I CA 1.101 62.401 61.300 0.001 0.000 1.380 35 I CB -0.097 37.903 38.000 -0.000 0.000 1.067 35 I HN 0.243 nan 8.210 nan 0.000 0.413 36 N N 1.048 119.748 118.700 0.001 0.000 2.104 36 N HA -0.233 4.507 4.740 0.000 0.000 0.190 36 N C 1.672 177.184 175.510 0.002 0.000 1.024 36 N CA 1.796 54.846 53.050 0.001 0.000 0.853 36 N CB -0.405 38.083 38.487 0.001 0.000 1.008 36 N HN 0.577 nan 8.380 nan 0.000 0.424 37 E N -0.206 119.996 120.200 0.003 0.000 2.150 37 E HA -0.091 4.259 4.350 0.000 0.000 0.193 37 E C 1.324 177.927 176.600 0.005 0.000 0.985 37 E CA 1.318 57.720 56.400 0.004 0.000 0.814 37 E CB -0.471 29.231 29.700 0.004 0.000 0.752 37 E HN 0.117 nan 8.360 nan 0.000 0.466 38 T N 0.879 115.436 114.554 0.004 0.000 2.812 38 T HA -0.128 4.222 4.350 0.000 0.000 0.264 38 T C 1.837 176.539 174.700 0.004 0.000 1.042 38 T CA 1.412 63.514 62.100 0.004 0.000 1.140 38 T CB -0.137 68.733 68.868 0.003 0.000 0.870 38 T HN 0.199 nan 8.240 nan 0.000 0.445 39 Q N 0.580 120.381 119.800 0.003 0.000 2.170 39 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 39 Q C 2.340 178.342 176.000 0.003 0.000 0.976 39 Q CA 1.174 56.978 55.803 0.002 0.000 0.858 39 Q CB -0.014 28.725 28.738 0.002 0.000 0.907 39 Q HN 0.444 nan 8.270 nan 0.000 0.433 40 K N -0.078 120.324 120.400 0.004 0.000 2.026 40 K HA -0.122 4.198 4.320 0.000 0.000 0.208 40 K C 2.115 178.718 176.600 0.006 0.000 1.048 40 K CA 1.161 57.450 56.287 0.005 0.000 0.929 40 K CB -0.213 32.290 32.500 0.005 0.000 0.713 40 K HN 0.145 nan 8.250 nan 0.000 0.439 41 A N 1.588 124.412 122.820 0.007 0.000 1.908 41 A HA -0.158 4.162 4.320 0.000 0.000 0.218 41 A C 2.156 179.744 177.584 0.006 0.000 1.181 41 A CA 1.334 53.376 52.037 0.009 0.000 0.627 41 A CB -0.697 18.309 19.000 0.010 0.000 0.818 41 A HN 0.178 nan 8.150 nan 0.000 0.445 42 L N -0.923 120.302 121.223 0.004 0.000 2.083 42 L HA -0.217 4.123 4.340 0.000 0.000 0.209 42 L C 2.648 179.519 176.870 0.002 0.000 1.083 42 L CA 1.640 56.481 54.840 0.002 0.000 0.752 42 L CB -0.469 41.591 42.059 0.001 0.000 0.899 42 L HN 0.502 nan 8.230 nan 0.000 0.433 43 E N -0.314 119.888 120.200 0.003 0.000 2.031 43 E HA -0.290 4.060 4.350 0.000 0.000 0.193 43 E C 2.027 178.629 176.600 0.003 0.000 0.994 43 E CA 1.424 57.826 56.400 0.002 0.000 0.800 43 E CB -0.004 29.698 29.700 0.003 0.000 0.752 43 E HN 0.297 nan 8.360 nan 0.000 0.447 44 E N 1.125 121.327 120.200 0.005 0.000 2.085 44 E HA -0.180 4.170 4.350 0.000 0.000 0.194 44 E C 1.956 178.558 176.600 0.004 0.000 0.994 44 E CA 1.060 57.464 56.400 0.006 0.000 0.801 44 E CB -0.295 29.410 29.700 0.009 0.000 0.743 44 E HN 0.203 nan 8.360 nan 0.000 0.453 45 L N 0.469 121.694 121.223 0.003 0.000 2.046 45 L HA -0.198 4.142 4.340 0.000 0.000 0.208 45 L C 2.565 179.434 176.870 -0.003 0.000 1.077 45 L CA 1.529 56.369 54.840 -0.001 0.000 0.747 45 L CB -0.627 41.431 42.059 -0.002 0.000 0.896 45 L HN 0.288 nan 8.230 nan 0.000 0.432 46 S N -0.156 115.543 115.700 -0.001 0.000 2.400 46 S HA -0.228 4.242 4.470 0.000 0.000 0.232 46 S C 1.951 176.550 174.600 -0.002 0.000 1.025 46 S CA 0.993 59.192 58.200 -0.002 0.000 0.993 46 S CB -0.418 62.781 63.200 -0.001 0.000 0.808 46 S HN 0.438 nan 8.310 nan 0.000 0.478 47 R N 1.823 122.323 120.500 -0.001 0.000 2.090 47 R HA 0.309 4.649 4.340 0.000 0.000 0.228 47 R C 1.315 177.614 176.300 -0.001 0.000 1.110 47 R CA 0.736 56.835 56.100 -0.000 0.000 0.973 47 R CB -0.570 29.730 30.300 0.002 0.000 0.869 47 R HN 0.508 nan 8.270 nan 0.000 0.440 48 A N 1.501 124.320 122.820 -0.002 0.000 2.406 48 A HA 0.493 4.813 4.320 0.000 0.000 0.243 48 A C 0.177 177.757 177.584 -0.007 0.000 1.082 48 A CA -0.169 51.866 52.037 -0.004 0.000 0.786 48 A CB 0.240 19.236 19.000 -0.005 0.000 1.029 48 A HN 0.355 nan 8.150 nan 0.000 0.495 49 A N 0.865 123.680 122.820 -0.008 0.000 2.386 49 A HA 0.375 4.695 4.320 0.000 0.000 0.248 49 A C 0.622 178.197 177.584 -0.014 0.000 1.082 49 A CA 0.254 52.285 52.037 -0.010 0.000 0.789 49 A CB -0.192 18.803 19.000 -0.009 0.000 1.025 49 A HN 0.852 nan 8.150 nan 0.000 0.490 50 D N 0.036 120.427 120.400 -0.014 0.000 2.228 50 D HA -0.138 4.502 4.640 0.000 0.000 0.203 50 D C 0.842 177.128 176.300 -0.024 0.000 0.988 50 D CA 1.957 55.947 54.000 -0.018 0.000 0.864 50 D CB 0.133 40.924 40.800 -0.015 0.000 0.928 50 D HN 0.711 nan 8.370 nan 0.000 0.469 51 D N -0.297 120.090 120.400 -0.023 0.000 2.368 51 D HA 0.141 4.781 4.640 0.000 0.000 0.218 51 D C 0.339 176.618 176.300 -0.036 0.000 1.112 51 D CA -0.280 53.703 54.000 -0.029 0.000 0.834 51 D CB -0.523 40.264 40.800 -0.022 0.000 0.953 51 D HN 0.043 nan 8.370 nan 0.000 0.505 52 A N 0.713 123.512 122.820 -0.035 0.000 2.547 52 A HA 0.029 4.349 4.320 0.000 0.000 0.233 52 A C 0.380 177.922 177.584 -0.069 0.000 1.067 52 A CA -0.072 51.942 52.037 -0.037 0.000 0.763 52 A CB 0.011 18.994 19.000 -0.028 0.000 1.007 52 A HN 0.335 nan 8.150 nan 0.000 0.506 53 E N 1.237 121.396 120.200 -0.068 0.000 2.089 53 E HA 0.486 4.836 4.350 0.000 0.000 0.284 53 E C -1.196 175.305 176.600 -0.166 0.000 1.023 53 E CA -0.351 55.966 56.400 -0.138 0.000 0.819 53 E CB 0.439 30.107 29.700 -0.053 0.000 1.076 53 E HN 0.422 nan 8.360 nan 0.000 0.396 54 V N 4.501 124.229 119.914 -0.311 0.000 2.925 54 V HA 0.445 4.565 4.120 0.000 0.000 0.311 54 V C -1.236 174.614 176.094 -0.408 0.000 1.104 54 V CA -0.988 61.187 62.300 -0.208 0.000 0.954 54 V CB 1.412 33.180 31.823 -0.091 0.000 1.022 54 V HN 0.533 nan 8.190 nan 0.000 0.427 55 Y N 1.565 121.865 120.300 -0.001 0.000 2.462 55 Y HA 0.673 5.223 4.550 -0.000 0.000 0.346 55 Y C 0.126 176.026 175.900 -0.001 0.000 0.976 55 Y CA -1.087 57.013 58.100 -0.001 0.000 1.044 55 Y CB 2.036 40.496 38.460 -0.001 0.000 1.230 55 Y HN 0.712 nan 8.280 nan 0.000 0.455 56 K N -0.047 120.434 120.400 0.134 0.000 2.156 56 K HA 0.726 5.046 4.320 0.000 0.000 0.254 56 K C -0.501 176.145 176.600 0.077 0.000 0.950 56 K CA -0.925 55.410 56.287 0.080 0.000 0.849 56 K CB 2.051 34.576 32.500 0.042 0.000 1.100 56 K HN 0.478 nan 8.250 nan 0.000 0.434 57 S N 0.871 116.602 115.700 0.052 0.000 2.523 57 S HA 0.164 4.635 4.470 0.000 0.000 0.275 57 S C -0.646 173.970 174.600 0.027 0.000 1.281 57 S CA -0.477 57.745 58.200 0.036 0.000 1.050 57 S CB 0.337 63.552 63.200 0.024 0.000 0.937 57 S HN 0.602 nan 8.310 nan 0.000 0.492 58 S N 3.576 119.290 115.700 0.023 0.000 2.386 58 S HA 0.545 5.015 4.470 0.000 0.000 0.152 58 S C 0.471 175.078 174.600 0.012 0.000 1.511 58 S CA 0.191 58.402 58.200 0.018 0.000 1.246 58 S CB -0.583 62.630 63.200 0.021 0.000 1.338 58 S HN 1.458 nan 8.310 nan 0.000 0.409 59 G N 4.331 113.137 108.800 0.009 0.000 2.595 59 G HA2 -0.336 3.624 3.960 0.000 0.000 0.297 59 G HA3 -0.336 3.624 3.960 0.000 0.000 0.297 59 G C 0.550 175.451 174.900 0.003 0.000 1.181 59 G CA 0.545 45.648 45.100 0.005 0.000 0.963 59 G HN 0.587 nan 8.290 nan 0.000 0.541 60 N N 1.940 120.641 118.700 0.002 0.000 2.398 60 N HA 0.280 5.020 4.740 0.000 0.000 0.188 60 N C 0.866 176.374 175.510 -0.003 0.000 1.122 60 N CA 1.257 54.306 53.050 -0.002 0.000 0.866 60 N CB -0.181 38.304 38.487 -0.002 0.000 0.970 60 N HN 0.892 nan 8.380 nan 0.000 0.462 61 I N -3.802 116.769 120.570 0.002 0.000 3.191 61 I HA 0.471 4.641 4.170 0.000 0.000 0.313 61 I C -1.323 174.802 176.117 0.013 0.000 1.193 61 I CA -1.109 60.193 61.300 0.003 0.000 0.968 61 I CB 1.923 39.929 38.000 0.010 0.000 1.262 61 I HN -0.371 nan 8.210 nan 0.000 0.456 62 L N 3.317 124.549 121.223 0.016 0.000 2.346 62 L HA 0.619 4.959 4.340 0.000 0.000 0.276 62 L C -0.806 176.137 176.870 0.122 0.000 1.006 62 L CA -0.707 54.167 54.840 0.056 0.000 0.817 62 L CB 2.183 44.247 42.059 0.008 0.000 1.272 62 L HN 0.481 nan 8.230 nan 0.000 0.421 63 I N 2.510 123.173 120.570 0.154 0.000 2.406 63 I HA 0.394 4.564 4.170 0.000 0.000 0.290 63 I C 0.092 176.304 176.117 0.159 0.000 0.999 63 I CA -0.613 60.777 61.300 0.149 0.000 1.124 63 I CB 1.992 40.035 38.000 0.071 0.000 1.289 63 I HN 0.595 nan 8.210 nan 0.000 0.441 64 R N 5.909 126.488 120.500 0.132 0.000 2.491 64 R HA 0.529 4.869 4.340 0.000 0.000 0.283 64 R C -0.978 175.246 176.300 -0.126 0.000 1.072 64 R CA -0.189 55.797 56.100 -0.190 0.000 1.048 64 R CB 0.771 30.894 30.300 -0.296 0.000 0.983 64 R HN 0.577 nan 8.270 nan 0.000 0.450 65 V N 0.646 120.463 119.914 -0.163 0.000 3.087 65 V HA 0.755 4.875 4.120 0.000 0.000 0.306 65 V C -0.457 175.574 176.094 -0.104 0.000 1.187 65 V CA -1.116 61.128 62.300 -0.094 0.000 0.999 65 V CB 1.575 33.368 31.823 -0.050 0.000 1.049 65 V HN 0.947 nan 8.190 nan 0.000 0.431 66 A N 1.763 124.540 122.820 -0.072 0.000 2.445 66 A HA 0.394 4.714 4.320 0.000 0.000 0.242 66 A C 1.246 178.799 177.584 -0.052 0.000 1.075 66 A CA 0.464 52.464 52.037 -0.063 0.000 0.777 66 A CB 0.325 19.299 19.000 -0.044 0.000 1.013 66 A HN 1.192 nan 8.150 nan 0.000 0.493 67 K N 0.774 121.145 120.400 -0.049 0.000 2.074 67 K HA -0.253 4.067 4.320 0.000 0.000 0.209 67 K C 1.222 177.807 176.600 -0.025 0.000 1.048 67 K CA 2.308 58.574 56.287 -0.036 0.000 0.926 67 K CB -0.218 32.264 32.500 -0.030 0.000 0.713 67 K HN 0.889 nan 8.250 nan 0.000 0.444 68 D N 0.347 120.734 120.400 -0.023 0.000 2.117 68 D HA -0.244 4.396 4.640 0.000 0.000 0.198 68 D C 1.846 178.136 176.300 -0.016 0.000 0.982 68 D CA 1.348 55.338 54.000 -0.017 0.000 0.828 68 D CB -0.595 40.196 40.800 -0.015 0.000 0.967 68 D HN 0.526 nan 8.370 nan 0.000 0.464 69 E N -0.141 120.048 120.200 -0.018 0.000 2.051 69 E HA -0.184 4.166 4.350 0.000 0.000 0.192 69 E C 2.153 178.745 176.600 -0.013 0.000 0.991 69 E CA 0.615 57.006 56.400 -0.016 0.000 0.799 69 E CB -0.132 29.557 29.700 -0.018 0.000 0.748 69 E HN 0.218 nan 8.360 nan 0.000 0.449 70 L N 1.045 122.258 121.223 -0.017 0.000 2.093 70 L HA -0.110 4.230 4.340 0.000 0.000 0.208 70 L C 2.255 179.120 176.870 -0.008 0.000 1.085 70 L CA 1.995 56.828 54.840 -0.012 0.000 0.755 70 L CB -0.772 41.277 42.059 -0.016 0.000 0.904 70 L HN 0.101 nan 8.230 nan 0.000 0.435 71 T N -0.764 113.784 114.554 -0.009 0.000 2.746 71 T HA -0.200 4.150 4.350 0.000 0.000 0.267 71 T C 1.708 176.405 174.700 -0.005 0.000 1.039 71 T CA 1.542 63.638 62.100 -0.006 0.000 1.142 71 T CB -0.161 68.702 68.868 -0.007 0.000 0.866 71 T HN 0.386 nan 8.240 nan 0.000 0.444 72 E N 1.475 121.671 120.200 -0.006 0.000 2.106 72 E HA -0.121 4.229 4.350 0.000 0.000 0.192 72 E C 2.062 178.660 176.600 -0.003 0.000 0.984 72 E CA 1.408 57.805 56.400 -0.004 0.000 0.806 72 E CB -0.204 29.493 29.700 -0.005 0.000 0.750 72 E HN 0.562 nan 8.360 nan 0.000 0.458 73 E N -0.020 120.178 120.200 -0.003 0.000 2.077 73 E HA -0.137 4.213 4.350 0.000 0.000 0.193 73 E C 2.230 178.830 176.600 0.000 0.000 0.989 73 E CA 1.185 57.585 56.400 -0.001 0.000 0.800 73 E CB -0.163 29.537 29.700 -0.001 0.000 0.746 73 E HN 0.308 nan 8.360 nan 0.000 0.452 74 L N 0.744 121.968 121.223 0.000 0.000 2.141 74 L HA -0.203 4.137 4.340 0.000 0.000 0.209 74 L C 2.671 179.542 176.870 0.001 0.000 1.094 74 L CA 0.804 55.645 54.840 0.001 0.000 0.763 74 L CB -0.196 41.864 42.059 0.002 0.000 0.908 74 L HN 0.133 nan 8.230 nan 0.000 0.437 75 Q N 0.677 120.477 119.800 -0.001 0.000 2.084 75 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 75 Q C 1.958 177.958 176.000 -0.001 0.000 0.978 75 Q CA 1.747 57.549 55.803 -0.001 0.000 0.844 75 Q CB -0.014 28.723 28.738 -0.002 0.000 0.898 75 Q HN 0.438 nan 8.270 nan 0.000 0.426 76 E N -0.088 120.112 120.200 -0.001 0.000 2.072 76 E HA -0.200 4.150 4.350 0.000 0.000 0.191 76 E C 1.869 178.469 176.600 0.000 0.000 0.985 76 E CA 1.140 57.540 56.400 -0.000 0.000 0.801 76 E CB -0.126 29.574 29.700 -0.001 0.000 0.750 76 E HN 0.314 nan 8.360 nan 0.000 0.452 77 K N 0.951 121.352 120.400 0.001 0.000 2.026 77 K HA -0.197 4.123 4.320 0.000 0.000 0.208 77 K C 2.249 178.849 176.600 0.001 0.000 1.048 77 K CA 0.941 57.229 56.287 0.001 0.000 0.929 77 K CB -0.123 32.379 32.500 0.002 0.000 0.713 77 K HN 0.024 nan 8.250 nan 0.000 0.439 78 L N 1.984 123.208 121.223 0.001 0.000 2.012 78 L HA -0.179 4.161 4.340 0.000 0.000 0.210 78 L C 1.792 178.662 176.870 0.000 0.000 1.073 78 L CA 1.893 56.733 54.840 0.001 0.000 0.748 78 L CB -0.428 41.631 42.059 0.001 0.000 0.891 78 L HN 0.260 nan 8.230 nan 0.000 0.431 79 E N -1.382 118.818 120.200 -0.000 0.000 2.106 79 E HA -0.183 4.167 4.350 0.000 0.000 0.192 79 E C 1.953 178.553 176.600 -0.001 0.000 0.984 79 E CA 1.631 58.031 56.400 -0.000 0.000 0.806 79 E CB -0.147 29.552 29.700 -0.001 0.000 0.750 79 E HN 0.532 nan 8.360 nan 0.000 0.458 80 T N 1.243 115.797 114.554 -0.000 0.000 2.777 80 T HA -0.084 4.266 4.350 0.000 0.000 0.266 80 T C 1.890 176.590 174.700 -0.001 0.000 1.040 80 T CA 0.701 62.800 62.100 -0.001 0.000 1.141 80 T CB -0.093 68.775 68.868 -0.000 0.000 0.868 80 T HN 0.081 nan 8.240 nan 0.000 0.444 81 L N 0.666 121.889 121.223 -0.000 0.000 2.056 81 L HA -0.122 4.218 4.340 0.000 0.000 0.207 81 L C 2.864 179.734 176.870 -0.001 0.000 1.078 81 L CA 1.366 56.206 54.840 -0.001 0.000 0.749 81 L CB -0.549 41.510 42.059 -0.000 0.000 0.901 81 L HN 0.310 nan 8.230 nan 0.000 0.433 82 Q N -0.479 119.320 119.800 -0.001 0.000 2.124 82 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 82 Q C 2.189 178.189 176.000 -0.001 0.000 0.977 82 Q CA 1.259 57.061 55.803 -0.001 0.000 0.850 82 Q CB -0.198 28.540 28.738 -0.001 0.000 0.901 82 Q HN 0.319 nan 8.270 nan 0.000 0.429 83 L N 0.812 122.035 121.223 -0.001 0.000 2.093 83 L HA -0.137 4.203 4.340 0.000 0.000 0.208 83 L C 2.267 179.136 176.870 -0.002 0.000 1.085 83 L CA 1.675 56.514 54.840 -0.002 0.000 0.755 83 L CB -0.373 41.686 42.059 -0.001 0.000 0.904 83 L HN -0.008 nan 8.230 nan 0.000 0.435 84 R N 0.400 120.899 120.500 -0.002 0.000 2.073 84 R HA -0.214 4.127 4.340 0.000 0.000 0.234 84 R C 2.292 178.590 176.300 -0.003 0.000 1.134 84 R CA 2.095 58.193 56.100 -0.003 0.000 0.952 84 R CB -0.716 29.582 30.300 -0.002 0.000 0.850 84 R HN 0.648 nan 8.270 nan 0.000 0.433 85 E N 0.183 120.381 120.200 -0.003 0.000 2.110 85 E HA -0.253 4.097 4.350 0.000 0.000 0.193 85 E C 1.782 178.380 176.600 -0.003 0.000 0.988 85 E CA 1.484 57.882 56.400 -0.003 0.000 0.804 85 E CB -0.108 29.590 29.700 -0.003 0.000 0.745 85 E HN 0.374 nan 8.360 nan 0.000 0.458 86 K N -0.237 120.161 120.400 -0.003 0.000 2.057 86 K HA -0.117 4.203 4.320 0.000 0.000 0.207 86 K C 2.009 178.607 176.600 -0.003 0.000 1.049 86 K CA 1.779 58.064 56.287 -0.003 0.000 0.931 86 K CB -0.079 32.420 32.500 -0.002 0.000 0.714 86 K HN 0.067 nan 8.250 nan 0.000 0.440 87 T N 1.666 116.218 114.554 -0.003 0.000 2.708 87 T HA -0.091 4.259 4.350 0.000 0.000 0.266 87 T C 1.847 176.544 174.700 -0.005 0.000 1.037 87 T CA 1.505 63.603 62.100 -0.004 0.000 1.146 87 T CB -0.151 68.715 68.868 -0.004 0.000 0.865 87 T HN 0.194 nan 8.240 nan 0.000 0.435 88 I N 0.966 121.532 120.570 -0.006 0.000 2.208 88 I HA -0.189 3.981 4.170 0.000 0.000 0.245 88 I C 2.622 178.734 176.117 -0.008 0.000 1.097 88 I CA 1.469 62.764 61.300 -0.007 0.000 1.363 88 I CB -0.377 37.619 38.000 -0.007 0.000 1.051 88 I HN 0.338 nan 8.210 nan 0.000 0.413 89 E N 0.207 120.403 120.200 -0.006 0.000 2.150 89 E HA -0.228 4.122 4.350 0.000 0.000 0.193 89 E C 2.277 178.873 176.600 -0.006 0.000 0.985 89 E CA 0.716 57.112 56.400 -0.006 0.000 0.814 89 E CB -0.072 29.625 29.700 -0.005 0.000 0.752 89 E HN 0.352 nan 8.360 nan 0.000 0.466 90 R N 0.582 121.078 120.500 -0.006 0.000 2.090 90 R HA -0.114 4.226 4.340 0.000 0.000 0.228 90 R C 2.253 178.549 176.300 -0.007 0.000 1.110 90 R CA 1.017 57.114 56.100 -0.005 0.000 0.973 90 R CB 0.204 30.502 30.300 -0.004 0.000 0.869 90 R HN 0.096 nan 8.270 nan 0.000 0.440 91 Q N 0.158 119.954 119.800 -0.008 0.000 2.123 91 Q HA -0.189 4.151 4.340 0.000 0.000 0.199 91 Q C 1.764 177.756 176.000 -0.014 0.000 0.966 91 Q CA 1.345 57.142 55.803 -0.011 0.000 0.845 91 Q CB 0.008 28.739 28.738 -0.011 0.000 0.907 91 Q HN 0.509 nan 8.270 nan 0.000 0.439 92 E N 0.666 120.857 120.200 -0.014 0.000 2.077 92 E HA -0.195 4.155 4.350 0.000 0.000 0.193 92 E C 1.542 178.132 176.600 -0.016 0.000 0.989 92 E CA 0.911 57.301 56.400 -0.017 0.000 0.800 92 E CB 0.300 29.991 29.700 -0.015 0.000 0.746 92 E HN 0.163 nan 8.360 nan 0.000 0.452 93 E N 0.509 120.703 120.200 -0.011 0.000 2.106 93 E HA -0.148 4.202 4.350 0.000 0.000 0.192 93 E C 2.135 178.730 176.600 -0.008 0.000 0.984 93 E CA 0.756 57.151 56.400 -0.008 0.000 0.806 93 E CB -0.189 29.508 29.700 -0.005 0.000 0.750 93 E HN 0.303 nan 8.360 nan 0.000 0.458 94 R N 0.471 120.966 120.500 -0.009 0.000 2.081 94 R HA -0.029 4.311 4.340 0.000 0.000 0.235 94 R C 1.340 177.632 176.300 -0.013 0.000 1.131 94 R CA 0.505 56.600 56.100 -0.008 0.000 0.960 94 R CB -0.276 30.020 30.300 -0.008 0.000 0.856 94 R HN -0.016 nan 8.270 nan 0.000 0.436 98 K N 1.545 121.950 120.400 0.007 0.000 2.147 98 K HA 0.015 4.335 4.320 0.000 0.000 0.205 98 K C 1.934 178.553 176.600 0.032 0.000 1.049 98 K CA 1.128 57.424 56.287 0.015 0.000 0.936 98 K CB 0.059 32.560 32.500 0.001 0.000 0.722 98 K HN 0.104 nan 8.250 nan 0.000 0.446 99 L N 1.346 122.570 121.223 0.001 0.000 1.994 99 L HA -0.258 4.082 4.340 0.000 0.000 0.208 99 L C 2.741 179.713 176.870 0.170 0.000 1.071 99 L CA 1.444 56.288 54.840 0.007 0.000 0.745 99 L CB -0.556 41.434 42.059 -0.114 0.000 0.892 99 L HN 0.299 nan 8.230 nan 0.000 0.431 100 Q N -0.035 119.830 119.800 0.109 0.000 2.124 100 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 100 Q C 0.696 176.755 176.000 0.100 0.000 0.977 100 Q CA 0.846 56.718 55.803 0.114 0.000 0.850 100 Q CB -0.381 28.397 28.738 0.067 0.000 0.901 100 Q HN 0.541 nan 8.270 nan 0.000 0.429 104 V N 1.702 121.622 119.914 0.009 0.000 2.453 104 V HA -0.133 3.987 4.120 0.000 0.000 0.247 104 V C 1.465 177.557 176.094 -0.004 0.000 1.048 104 V CA 2.176 64.476 62.300 0.001 0.000 1.049 104 V CB -0.512 31.320 31.823 0.016 0.000 0.672 104 V HN 0.351 nan 8.190 nan 0.000 0.457 105 N N -0.287 118.418 118.700 0.008 0.000 2.512 105 N HA 0.031 4.771 4.740 0.000 0.000 0.183 105 N C 1.618 177.123 175.510 -0.009 0.000 1.073 105 N CA 0.753 53.807 53.050 0.007 0.000 0.911 105 N CB 0.052 38.553 38.487 0.023 0.000 0.964 105 N HN 0.455 nan 8.380 nan 0.000 0.447 106 I N 0.529 121.080 120.570 -0.032 0.000 2.731 106 I HA -0.106 4.064 4.170 0.000 0.000 0.260 106 I C 2.068 178.149 176.117 -0.060 0.000 1.138 106 I CA 0.557 61.822 61.300 -0.059 0.000 1.461 106 I CB 0.044 37.968 38.000 -0.125 0.000 1.128 106 I HN 0.068 nan 8.210 nan 0.000 0.438 107 Q N 0.700 120.465 119.800 -0.060 0.000 2.167 107 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 107 Q C 1.566 177.548 176.000 -0.030 0.000 0.970 107 Q CA 1.167 56.941 55.803 -0.049 0.000 0.855 107 Q CB 0.097 28.809 28.738 -0.044 0.000 0.911 107 Q HN 0.482 nan 8.270 nan 0.000 0.438 108 E N -0.117 120.070 120.200 -0.022 0.000 2.481 108 E HA 0.092 4.442 4.350 0.000 0.000 0.195 108 E C 0.070 176.662 176.600 -0.013 0.000 1.047 108 E CA -0.124 56.268 56.400 -0.014 0.000 0.867 108 E CB 0.441 30.136 29.700 -0.008 0.000 0.858 108 E HN 0.202 nan 8.360 nan 0.000 0.513 111 K N 0.000 120.392 120.400 -0.014 0.000 2.780 111 K HA 0.000 4.320 4.320 0.000 0.000 0.191 111 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 111 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543