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 2pkd_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEIFTVNGIL GESVTFPVNI QEPRQVKIIA WTSKTSVAYV TPGDSETAPV DATA SEQUENCE VTVTHRNYYE RIHALGPNYN LVISDLRMED AGDYKADINT QADPYTTTKR DATA SEQUENCE YNLQIYRR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 4 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 5 E N 0.602 120.805 120.200 0.006 0.000 2.359 5 E HA 0.545 4.895 4.350 -0.000 0.000 0.266 5 E C -1.064 175.552 176.600 0.026 0.000 0.920 5 E CA -0.610 55.804 56.400 0.024 0.000 0.788 5 E CB 1.753 31.481 29.700 0.047 0.000 1.279 5 E HN 0.464 nan 8.360 nan 0.000 0.438 6 I N 1.569 122.163 120.570 0.039 0.000 2.588 6 I HA 0.056 4.226 4.170 -0.000 0.000 0.283 6 I C 0.082 176.274 176.117 0.125 0.000 1.119 6 I CA 0.085 61.422 61.300 0.063 0.000 1.419 6 I CB 0.201 38.244 38.000 0.072 0.000 1.394 6 I HN 0.268 nan 8.210 nan 0.000 0.562 7 F N 5.200 125.142 119.950 -0.014 0.000 2.411 7 F HA 0.358 4.885 4.527 -0.000 0.000 0.352 7 F C 0.204 176.106 175.800 0.170 0.000 1.123 7 F CA -0.338 57.699 58.000 0.061 0.000 1.044 7 F CB 1.153 40.177 39.000 0.040 0.000 1.135 7 F HN 0.322 nan 8.300 nan 0.000 0.461 8 T N 6.287 120.621 114.554 -0.366 0.000 2.780 8 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 8 T C -0.609 173.966 174.700 -0.208 0.000 0.949 8 T CA -0.451 61.545 62.100 -0.173 0.000 1.074 8 T CB 0.711 69.491 68.868 -0.148 0.000 0.910 8 T HN 0.456 nan 8.240 nan 0.000 0.501 9 V N 1.998 121.914 119.914 0.004 0.000 2.604 9 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 9 V C -0.505 175.561 176.094 -0.047 0.000 1.043 9 V CA -1.211 61.068 62.300 -0.034 0.000 0.888 9 V CB 1.876 33.591 31.823 -0.179 0.000 0.995 9 V HN 0.666 nan 8.190 nan 0.000 0.429 10 N N 2.381 121.068 118.700 -0.022 0.000 2.405 10 N HA 0.802 5.542 4.740 -0.000 0.000 0.299 10 N C -0.027 175.499 175.510 0.027 0.000 1.075 10 N CA 0.006 53.096 53.050 0.065 0.000 0.884 10 N CB 2.360 40.910 38.487 0.106 0.000 1.194 10 N HN 1.172 nan 8.380 nan 0.000 0.491 11 G N 0.353 109.208 108.800 0.092 0.000 2.660 11 G HA2 0.587 4.547 3.960 -0.000 0.000 0.294 11 G HA3 0.587 4.547 3.960 -0.000 0.000 0.294 11 G C -1.192 173.778 174.900 0.117 0.000 1.369 11 G CA -0.370 44.758 45.100 0.048 0.000 0.912 11 G HN 0.322 nan 8.290 nan 0.000 0.479 12 I N 1.466 122.076 120.570 0.067 0.000 2.354 12 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 12 I C 0.821 176.969 176.117 0.052 0.000 0.989 12 I CA -1.104 60.242 61.300 0.077 0.000 1.188 12 I CB 1.267 39.292 38.000 0.043 0.000 1.342 12 I HN 0.382 nan 8.210 nan 0.000 0.457 13 L N 5.770 127.026 121.223 0.056 0.000 2.667 13 L HA -0.087 4.253 4.340 -0.000 0.000 0.296 13 L C 1.522 178.410 176.870 0.031 0.000 1.252 13 L CA 1.296 56.159 54.840 0.039 0.000 0.891 13 L CB -0.166 41.914 42.059 0.035 0.000 1.141 13 L HN 1.023 nan 8.230 nan 0.000 0.501 14 G N 2.182 110.999 108.800 0.029 0.000 2.234 14 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 14 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 14 G C 0.332 175.245 174.900 0.022 0.000 0.987 14 G CA 0.586 45.701 45.100 0.024 0.000 0.625 14 G HN 0.613 nan 8.290 nan 0.000 0.532 15 E N -0.114 120.098 120.200 0.021 0.000 3.232 15 E HA 0.785 5.135 4.350 -0.000 0.000 0.248 15 E C 0.192 176.799 176.600 0.011 0.000 1.048 15 E CA 0.010 56.416 56.400 0.010 0.000 1.204 15 E CB 0.929 30.631 29.700 0.003 0.000 1.535 15 E HN 0.162 nan 8.360 nan 0.000 0.567 16 S N -0.497 115.199 115.700 -0.007 0.000 2.532 16 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 16 S C -1.336 173.239 174.600 -0.041 0.000 1.083 16 S CA -0.694 57.498 58.200 -0.013 0.000 1.025 16 S CB 1.705 64.887 63.200 -0.030 0.000 1.056 16 S HN 0.253 nan 8.310 nan 0.000 0.494 17 V N 2.311 122.184 119.914 -0.069 0.000 2.823 17 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 17 V C -0.888 175.089 176.094 -0.194 0.000 1.072 17 V CA -0.243 61.961 62.300 -0.161 0.000 0.937 17 V CB 2.444 34.115 31.823 -0.253 0.000 1.013 17 V HN 0.930 nan 8.190 nan 0.000 0.430 18 T N 5.929 120.347 114.554 -0.226 0.000 2.829 18 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 18 T C -0.931 173.601 174.700 -0.279 0.000 0.999 18 T CA 0.028 62.032 62.100 -0.161 0.000 0.983 18 T CB 1.014 69.841 68.868 -0.068 0.000 0.968 18 T HN 0.384 nan 8.240 nan 0.000 0.446 19 F N 4.747 124.575 119.950 -0.203 0.000 2.410 19 F HA 0.385 4.913 4.527 0.000 0.000 0.349 19 F C -1.819 173.932 175.800 -0.083 0.000 1.117 19 F CA -2.443 55.400 58.000 -0.261 0.000 1.104 19 F CB 1.451 40.074 39.000 -0.629 0.000 1.122 19 F HN 0.268 nan 8.300 nan 0.000 0.483 20 P HA 0.122 nan 4.420 nan 0.000 0.282 20 P C -0.007 177.445 177.300 0.254 0.000 1.274 20 P CA 0.125 63.289 63.100 0.106 0.000 0.770 20 P CB 1.941 33.579 31.700 -0.105 0.000 0.867 21 V N 2.590 122.645 119.914 0.234 0.000 2.911 21 V HA 0.035 4.155 4.120 -0.000 0.000 0.237 21 V C 0.500 176.682 176.094 0.146 0.000 1.156 21 V CA 0.281 62.736 62.300 0.259 0.000 1.180 21 V CB -1.056 30.969 31.823 0.337 0.000 0.932 21 V HN 0.541 nan 8.190 nan 0.000 0.483 22 N N 1.196 119.971 118.700 0.126 0.000 2.714 22 N HA -0.156 4.584 4.740 -0.000 0.000 0.253 22 N C -0.333 175.227 175.510 0.084 0.000 1.024 22 N CA 0.414 53.513 53.050 0.081 0.000 0.726 22 N CB -1.048 37.461 38.487 0.037 0.000 0.908 22 N HN 0.276 nan 8.380 nan 0.000 0.542 23 I N 0.962 121.610 120.570 0.129 0.000 2.494 23 I HA -0.054 4.116 4.170 -0.000 0.000 0.289 23 I C 1.501 177.676 176.117 0.097 0.000 1.106 23 I CA 0.527 61.896 61.300 0.115 0.000 1.369 23 I CB 0.862 38.971 38.000 0.183 0.000 1.410 23 I HN 0.225 nan 8.210 nan 0.000 0.523 24 Q N 5.847 125.681 119.800 0.056 0.000 2.237 24 Q HA 0.185 4.525 4.340 -0.000 0.000 0.252 24 Q C -0.090 175.931 176.000 0.035 0.000 0.877 24 Q CA 0.240 56.068 55.803 0.042 0.000 1.011 24 Q CB 0.149 28.903 28.738 0.026 0.000 1.118 24 Q HN 0.627 nan 8.270 nan 0.000 0.458 25 E N -0.150 120.079 120.200 0.049 0.000 2.781 25 E HA 0.084 4.434 4.350 -0.000 0.000 0.352 25 E C -2.230 174.411 176.600 0.068 0.000 1.075 25 E CA -0.797 55.628 56.400 0.041 0.000 0.863 25 E CB 0.577 30.287 29.700 0.016 0.000 1.410 25 E HN 0.205 nan 8.360 nan 0.000 0.393 26 P HA -0.205 nan 4.420 nan 0.000 0.213 26 P C 1.237 178.638 177.300 0.168 0.000 1.170 26 P CA 0.851 64.069 63.100 0.196 0.000 0.902 26 P CB 0.088 31.894 31.700 0.178 0.000 0.789 27 R N -0.155 120.412 120.500 0.111 0.000 2.397 27 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 27 R C 2.244 178.582 176.300 0.063 0.000 1.102 27 R CA 0.626 56.781 56.100 0.092 0.000 1.040 27 R CB -0.407 29.931 30.300 0.062 0.000 0.844 27 R HN 0.291 nan 8.270 nan 0.000 0.478 28 Q N -0.157 119.668 119.800 0.042 0.000 2.403 28 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 28 Q C -0.622 175.370 176.000 -0.013 0.000 0.932 28 Q CA -0.011 55.798 55.803 0.010 0.000 0.945 28 Q CB 0.705 29.435 28.738 -0.013 0.000 1.045 28 Q HN 0.078 nan 8.270 nan 0.000 0.511 29 V N 1.747 121.649 119.914 -0.021 0.000 2.455 29 V HA 0.012 4.132 4.120 -0.000 0.000 0.273 29 V C 0.990 177.050 176.094 -0.057 0.000 1.045 29 V CA 0.341 62.570 62.300 -0.117 0.000 0.976 29 V CB 1.390 32.980 31.823 -0.389 0.000 0.993 29 V HN 0.239 nan 8.190 nan 0.000 0.475 30 K N 5.148 125.518 120.400 -0.050 0.000 2.078 30 K HA 0.268 4.588 4.320 -0.000 0.000 0.203 30 K C 0.413 177.002 176.600 -0.018 0.000 1.043 30 K CA 0.746 57.025 56.287 -0.014 0.000 0.960 30 K CB 0.381 32.880 32.500 -0.002 0.000 0.761 30 K HN 0.575 nan 8.250 nan 0.000 0.448 31 I N 0.684 121.220 120.570 -0.056 0.000 2.785 31 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 31 I C -1.899 174.175 176.117 -0.071 0.000 1.446 31 I CA -0.838 60.446 61.300 -0.027 0.000 1.028 31 I CB 1.902 39.879 38.000 -0.037 0.000 1.349 31 I HN -0.016 nan 8.210 nan 0.000 0.438 32 I N 6.572 127.128 120.570 -0.023 0.000 2.406 32 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 32 I C -0.112 175.995 176.117 -0.017 0.000 0.999 32 I CA -0.556 60.684 61.300 -0.100 0.000 1.124 32 I CB 1.945 39.867 38.000 -0.130 0.000 1.289 32 I HN 0.608 nan 8.210 nan 0.000 0.441 33 A N 6.483 129.223 122.820 -0.133 0.000 2.273 33 A HA 0.570 4.890 4.320 -0.000 0.000 0.315 33 A C -1.607 175.888 177.584 -0.147 0.000 1.256 33 A CA -0.308 51.710 52.037 -0.032 0.000 0.851 33 A CB 0.238 19.230 19.000 -0.013 0.000 1.172 33 A HN 0.724 nan 8.150 nan 0.000 0.508 34 W N 2.068 123.375 121.300 0.012 0.000 2.391 34 W HA 0.542 5.202 4.660 -0.001 0.000 0.311 34 W C 0.570 177.062 176.519 -0.045 0.000 1.087 34 W CA 0.168 57.492 57.345 -0.035 0.000 1.209 34 W CB 2.201 31.600 29.460 -0.101 0.000 1.273 34 W HN 0.785 nan 8.180 nan 0.000 0.482 35 T N -0.380 114.275 114.554 0.168 0.000 2.906 35 T HA 0.794 5.144 4.350 -0.000 0.000 0.295 35 T C -0.481 174.195 174.700 -0.040 0.000 1.075 35 T CA -0.674 61.461 62.100 0.059 0.000 1.005 35 T CB 2.235 71.122 68.868 0.032 0.000 1.136 35 T HN 0.279 nan 8.240 nan 0.000 0.498 36 S N -0.574 115.024 115.700 -0.170 0.000 3.923 36 S HA 0.417 4.887 4.470 -0.000 0.000 0.280 36 S C 1.159 175.658 174.600 -0.168 0.000 1.070 36 S CA -0.542 57.453 58.200 -0.342 0.000 1.300 36 S CB 0.510 63.231 63.200 -0.798 0.000 1.322 36 S HN 0.794 nan 8.310 nan 0.000 0.762 37 K N 0.681 120.978 120.400 -0.170 0.000 2.089 37 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 37 K C 0.874 177.429 176.600 -0.074 0.000 1.048 37 K CA 1.984 58.214 56.287 -0.095 0.000 0.926 37 K CB -0.396 32.050 32.500 -0.090 0.000 0.714 37 K HN 0.702 nan 8.250 nan 0.000 0.448 38 T N -3.655 110.851 114.554 -0.081 0.000 2.910 38 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 38 T C 0.111 174.832 174.700 0.035 0.000 1.050 38 T CA -1.098 60.973 62.100 -0.048 0.000 1.011 38 T CB 1.796 70.491 68.868 -0.288 0.000 1.195 38 T HN -0.117 nan 8.240 nan 0.000 0.540 39 S N -0.129 115.640 115.700 0.116 0.000 2.560 39 S HA 0.251 4.721 4.470 -0.000 0.000 0.276 39 S C 0.866 175.564 174.600 0.164 0.000 1.350 39 S CA -0.470 57.818 58.200 0.147 0.000 1.024 39 S CB 0.467 63.789 63.200 0.203 0.000 0.864 39 S HN 0.610 nan 8.310 nan 0.000 0.536 40 V N 0.625 120.592 119.914 0.088 0.000 3.668 40 V HA 0.676 4.795 4.120 -0.000 0.000 0.199 40 V C 0.327 176.419 176.094 -0.003 0.000 1.241 40 V CA 0.737 62.965 62.300 -0.120 0.000 1.308 40 V CB -0.252 31.376 31.823 -0.324 0.000 1.411 40 V HN 0.957 nan 8.190 nan 0.000 0.535 41 A N -0.340 122.525 122.820 0.075 0.000 2.566 41 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 41 A C -2.103 175.627 177.584 0.243 0.000 1.071 41 A CA -0.376 51.710 52.037 0.082 0.000 0.658 41 A CB 1.067 20.036 19.000 -0.052 0.000 1.285 41 A HN 0.800 nan 8.150 nan 0.000 0.427 42 Y N -0.799 119.584 120.300 0.139 0.000 2.409 42 Y HA 0.782 5.332 4.550 -0.000 0.000 0.343 42 Y C -1.060 174.929 175.900 0.149 0.000 0.973 42 Y CA -1.483 56.706 58.100 0.149 0.000 1.064 42 Y CB 1.486 40.000 38.460 0.089 0.000 1.207 42 Y HN 0.452 nan 8.280 nan 0.000 0.452 43 V N 4.298 124.445 119.914 0.388 0.000 2.448 43 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 43 V C -0.153 176.149 176.094 0.346 0.000 1.025 43 V CA -0.208 62.283 62.300 0.319 0.000 0.859 43 V CB 1.466 33.527 31.823 0.397 0.000 0.988 43 V HN 1.074 nan 8.190 nan 0.000 0.431 44 T N 3.228 117.978 114.554 0.328 0.000 2.887 44 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 44 T C -3.126 171.754 174.700 0.299 0.000 1.087 44 T CA -2.583 59.688 62.100 0.285 0.000 1.009 44 T CB 2.156 71.183 68.868 0.265 0.000 1.203 44 T HN 0.344 nan 8.240 nan 0.000 0.518 45 P HA 0.312 nan 4.420 nan 0.000 0.268 45 P C 0.441 177.818 177.300 0.127 0.000 1.205 45 P CA 0.069 63.303 63.100 0.224 0.000 0.771 45 P CB 0.078 31.881 31.700 0.173 0.000 0.858 46 G N 1.892 110.738 108.800 0.076 0.000 2.491 46 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.242 46 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.242 46 G C 0.817 175.744 174.900 0.045 0.000 1.266 46 G CA -0.201 44.926 45.100 0.045 0.000 0.844 46 G HN 0.400 nan 8.290 nan 0.000 0.571 47 D N 0.241 120.663 120.400 0.038 0.000 2.205 47 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 47 D C 0.915 177.234 176.300 0.031 0.000 1.002 47 D CA 1.418 55.439 54.000 0.035 0.000 0.848 47 D CB 0.118 40.934 40.800 0.027 0.000 0.975 47 D HN 0.275 nan 8.370 nan 0.000 0.449 48 S N -0.229 115.485 115.700 0.023 0.000 2.557 48 S HA 0.527 4.997 4.470 -0.000 0.000 0.291 48 S C -0.515 174.092 174.600 0.012 0.000 1.116 48 S CA -0.746 57.466 58.200 0.020 0.000 0.992 48 S CB 3.010 66.220 63.200 0.016 0.000 1.028 48 S HN 0.123 nan 8.310 nan 0.000 0.484 49 E N 0.293 120.498 120.200 0.008 0.000 2.331 49 E HA 0.281 4.630 4.350 -0.000 0.000 0.263 49 E C 0.324 176.915 176.600 -0.015 0.000 1.224 49 E CA -0.368 56.029 56.400 -0.005 0.000 0.898 49 E CB 0.578 30.272 29.700 -0.010 0.000 1.591 49 E HN 0.432 nan 8.360 nan 0.000 0.463 50 T N 0.208 114.746 114.554 -0.027 0.000 2.701 50 T HA 0.042 4.392 4.350 -0.000 0.000 0.263 50 T C 0.756 175.406 174.700 -0.083 0.000 1.040 50 T CA 1.459 63.531 62.100 -0.047 0.000 1.147 50 T CB -0.099 68.742 68.868 -0.045 0.000 0.865 50 T HN 0.426 nan 8.240 nan 0.000 0.426 51 A N 2.771 125.549 122.820 -0.071 0.000 2.292 51 A HA 0.656 4.975 4.320 -0.000 0.000 0.319 51 A C -2.629 174.905 177.584 -0.084 0.000 1.206 51 A CA -1.795 50.186 52.037 -0.094 0.000 0.835 51 A CB 0.669 19.635 19.000 -0.057 0.000 1.164 51 A HN 0.159 nan 8.150 nan 0.000 0.505 52 P HA 0.445 nan 4.420 nan 0.000 0.278 52 P C -0.545 176.764 177.300 0.016 0.000 1.258 52 P CA -0.461 62.612 63.100 -0.045 0.000 0.811 52 P CB 1.082 32.713 31.700 -0.115 0.000 1.063 53 V N -0.926 119.027 119.914 0.064 0.000 2.472 53 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 53 V C -0.277 175.824 176.094 0.012 0.000 1.037 53 V CA -0.791 61.528 62.300 0.031 0.000 0.908 53 V CB 1.452 33.294 31.823 0.032 0.000 0.985 53 V HN 0.188 nan 8.190 nan 0.000 0.454 54 V N 3.597 123.476 119.914 -0.059 0.000 2.532 54 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 54 V C 0.410 176.347 176.094 -0.261 0.000 1.041 54 V CA -0.088 62.133 62.300 -0.132 0.000 0.926 54 V CB 1.874 33.619 31.823 -0.130 0.000 0.992 54 V HN 1.076 nan 8.190 nan 0.000 0.457 55 T N 3.520 117.777 114.554 -0.494 0.000 2.864 55 T HA 0.425 4.775 4.350 -0.000 0.000 0.299 55 T C -0.315 174.161 174.700 -0.375 0.000 1.011 55 T CA -0.317 61.442 62.100 -0.569 0.000 0.975 55 T CB 1.302 69.456 68.868 -1.191 0.000 0.962 55 T HN 0.337 nan 8.240 nan 0.000 0.448 56 V N 3.729 123.549 119.914 -0.157 0.000 2.775 56 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 56 V C 1.454 177.643 176.094 0.158 0.000 1.062 56 V CA -0.072 62.245 62.300 0.030 0.000 1.063 56 V CB 1.286 33.194 31.823 0.142 0.000 0.994 56 V HN 1.098 nan 8.190 nan 0.000 0.483 57 T N -0.947 113.753 114.554 0.243 0.000 3.170 57 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 57 T C 0.005 174.879 174.700 0.290 0.000 0.992 57 T CA -0.090 62.163 62.100 0.256 0.000 0.909 57 T CB -0.226 68.781 68.868 0.231 0.000 1.133 57 T HN 0.693 nan 8.240 nan 0.000 0.530 58 H N 1.112 120.312 119.070 0.217 0.000 2.974 58 H HA 0.402 4.958 4.556 0.000 0.000 0.366 58 H C 0.557 175.738 175.328 -0.246 0.000 1.155 58 H CA -0.591 55.485 56.048 0.046 0.000 1.186 58 H CB 2.322 32.150 29.762 0.110 0.000 1.799 58 H HN 0.114 nan 8.280 nan 0.000 0.541 59 R N 2.090 122.175 120.500 -0.690 0.000 2.148 59 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 59 R C 0.848 176.860 176.300 -0.479 0.000 1.088 59 R CA 1.328 56.570 56.100 -1.430 0.000 0.985 59 R CB -0.289 29.322 30.300 -1.147 0.000 0.880 59 R HN 0.316 nan 8.270 nan 0.000 0.451 60 N N 0.092 118.756 118.700 -0.060 0.000 2.334 60 N HA -0.191 4.549 4.740 -0.000 0.000 0.187 60 N C 0.392 175.745 175.510 -0.261 0.000 1.016 60 N CA 1.327 54.239 53.050 -0.231 0.000 0.879 60 N CB -0.145 38.040 38.487 -0.504 0.000 0.965 60 N HN 0.507 nan 8.380 nan 0.000 0.438 61 Y N -1.705 118.623 120.300 0.047 0.000 2.500 61 Y HA 0.237 4.786 4.550 -0.001 0.000 0.246 61 Y C -0.051 175.950 175.900 0.167 0.000 1.146 61 Y CA -0.668 57.483 58.100 0.084 0.000 1.230 61 Y CB 0.184 38.688 38.460 0.073 0.000 1.214 61 Y HN -0.049 nan 8.280 nan 0.000 0.526 62 Y N 2.325 122.701 120.300 0.126 0.000 2.904 62 Y HA -0.220 4.329 4.550 -0.001 0.000 0.336 62 Y C 0.989 176.906 175.900 0.029 0.000 1.263 62 Y CA -0.061 58.072 58.100 0.055 0.000 1.547 62 Y CB 0.439 38.921 38.460 0.037 0.000 1.272 62 Y HN 0.298 nan 8.280 nan 0.000 0.596 63 E N 0.996 121.261 120.200 0.108 0.000 3.562 63 E HA -0.296 4.054 4.350 -0.000 0.000 0.298 63 E C 0.445 177.047 176.600 0.003 0.000 0.830 63 E CA 1.314 57.732 56.400 0.031 0.000 1.013 63 E CB -0.787 28.947 29.700 0.057 0.000 1.510 63 E HN 0.758 nan 8.360 nan 0.000 0.463 64 R N -0.122 120.369 120.500 -0.014 0.000 2.543 64 R HA 0.265 4.605 4.340 -0.000 0.000 0.323 64 R C 0.456 176.625 176.300 -0.219 0.000 1.002 64 R CA -0.144 55.955 56.100 -0.003 0.000 1.106 64 R CB 1.008 31.386 30.300 0.130 0.000 1.280 64 R HN -0.039 nan 8.270 nan 0.000 0.549 65 I N 1.896 122.177 120.570 -0.482 0.000 2.406 65 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 65 I C -0.136 175.507 176.117 -0.789 0.000 0.999 65 I CA -0.605 60.398 61.300 -0.494 0.000 1.124 65 I CB 1.304 39.134 38.000 -0.284 0.000 1.289 65 I HN 0.064 nan 8.210 nan 0.000 0.441 66 H N 4.135 123.155 119.070 -0.084 0.000 2.717 66 H HA 0.787 5.343 4.556 0.000 0.000 0.366 66 H C -0.694 174.587 175.328 -0.078 0.000 1.132 66 H CA -0.863 55.145 56.048 -0.068 0.000 1.180 66 H CB 2.608 32.341 29.762 -0.049 0.000 1.678 66 H HN 0.710 nan 8.280 nan 0.000 0.537 67 A N 2.229 125.075 122.820 0.043 0.000 2.354 67 A HA 0.599 4.918 4.320 -0.000 0.000 0.321 67 A C -1.188 176.394 177.584 -0.005 0.000 1.125 67 A CA -0.653 51.397 52.037 0.022 0.000 0.799 67 A CB 1.313 20.346 19.000 0.054 0.000 1.293 67 A HN 0.338 nan 8.150 nan 0.000 0.452 68 L N 1.079 122.285 121.223 -0.028 0.000 2.346 68 L HA 0.658 4.997 4.340 -0.000 0.000 0.276 68 L C 0.775 177.571 176.870 -0.123 0.000 1.006 68 L CA -0.203 54.607 54.840 -0.051 0.000 0.817 68 L CB 1.415 43.463 42.059 -0.018 0.000 1.272 68 L HN 0.873 nan 8.230 nan 0.000 0.421 69 G N 2.649 111.375 108.800 -0.122 0.000 2.400 69 G HA2 0.637 4.597 3.960 -0.000 0.000 0.301 69 G HA3 0.637 4.597 3.960 -0.000 0.000 0.301 69 G C -2.111 172.736 174.900 -0.088 0.000 1.154 69 G CA -0.823 44.182 45.100 -0.158 0.000 0.852 69 G HN 0.574 nan 8.290 nan 0.000 0.511 70 P HA 0.091 nan 4.420 nan 0.000 0.274 70 P C 0.531 177.787 177.300 -0.073 0.000 1.352 70 P CA -0.148 62.890 63.100 -0.103 0.000 0.947 70 P CB 0.483 32.164 31.700 -0.032 0.000 1.437 71 N N -0.654 118.031 118.700 -0.025 0.000 2.412 71 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 71 N C 0.209 175.858 175.510 0.232 0.000 1.101 71 N CA -0.397 52.709 53.050 0.092 0.000 0.881 71 N CB -1.170 37.361 38.487 0.073 0.000 0.969 71 N HN -0.020 nan 8.380 nan 0.000 0.459 72 Y N -1.323 119.025 120.300 0.079 0.000 4.409 72 Y HA -0.283 4.266 4.550 -0.001 0.000 0.228 72 Y C -0.326 175.667 175.900 0.155 0.000 1.108 72 Y CA 0.165 58.335 58.100 0.118 0.000 1.955 72 Y CB -2.527 36.012 38.460 0.132 0.000 1.615 72 Y HN 0.117 nan 8.280 nan 0.000 0.665 73 N N 1.022 119.839 118.700 0.195 0.000 2.441 73 N HA 0.293 5.033 4.740 -0.000 0.000 0.251 73 N C -0.258 175.318 175.510 0.109 0.000 1.242 73 N CA -0.188 52.961 53.050 0.165 0.000 0.898 73 N CB 0.696 39.237 38.487 0.091 0.000 1.100 73 N HN 0.239 nan 8.380 nan 0.000 0.443 74 L N 2.050 123.296 121.223 0.039 0.000 2.309 74 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 74 L C -0.965 175.866 176.870 -0.066 0.000 1.036 74 L CA -0.617 54.126 54.840 -0.162 0.000 0.806 74 L CB 1.504 43.109 42.059 -0.756 0.000 1.220 74 L HN 0.225 nan 8.230 nan 0.000 0.429 75 V N 6.359 126.249 119.914 -0.041 0.000 2.384 75 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 75 V C 0.035 176.163 176.094 0.057 0.000 1.020 75 V CA -0.500 61.821 62.300 0.035 0.000 0.850 75 V CB 1.411 33.284 31.823 0.082 0.000 0.987 75 V HN 0.545 nan 8.190 nan 0.000 0.436 76 I N 4.882 125.478 120.570 0.044 0.000 2.297 76 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 76 I C 0.764 176.950 176.117 0.115 0.000 1.033 76 I CA 0.111 61.452 61.300 0.067 0.000 1.253 76 I CB 1.413 39.456 38.000 0.073 0.000 1.396 76 I HN 0.754 nan 8.210 nan 0.000 0.476 77 S N 3.464 119.280 115.700 0.193 0.000 2.730 77 S HA 0.327 4.797 4.470 -0.000 0.000 0.284 77 S C 0.191 174.868 174.600 0.129 0.000 1.153 77 S CA -0.596 57.702 58.200 0.164 0.000 0.995 77 S CB 1.280 64.633 63.200 0.254 0.000 1.058 77 S HN 0.683 nan 8.310 nan 0.000 0.552 78 D N 0.105 120.557 120.400 0.087 0.000 2.686 78 D HA -0.120 4.520 4.640 -0.000 0.000 0.235 78 D C -0.374 175.963 176.300 0.062 0.000 1.160 78 D CA 0.545 54.585 54.000 0.066 0.000 0.645 78 D CB -1.451 39.392 40.800 0.072 0.000 1.039 78 D HN 0.595 nan 8.370 nan 0.000 0.423 79 L N -0.103 121.155 121.223 0.058 0.000 2.543 79 L HA -0.020 4.320 4.340 -0.000 0.000 0.285 79 L C 1.575 178.473 176.870 0.046 0.000 1.236 79 L CA 0.887 55.764 54.840 0.062 0.000 0.871 79 L CB 0.366 42.455 42.059 0.050 0.000 1.121 79 L HN 0.006 nan 8.230 nan 0.000 0.501 80 R N 1.975 122.503 120.500 0.047 0.000 2.873 80 R HA 0.319 4.659 4.340 -0.000 0.000 0.264 80 R C 0.432 176.747 176.300 0.024 0.000 1.026 80 R CA -1.043 55.070 56.100 0.021 0.000 1.002 80 R CB 1.208 31.503 30.300 -0.008 0.000 1.174 80 R HN 0.460 nan 8.270 nan 0.000 0.488 81 M N 1.072 120.675 119.600 0.005 0.000 2.319 81 M HA -0.037 4.442 4.480 -0.000 0.000 0.265 81 M C 1.594 177.895 176.300 0.003 0.000 1.068 81 M CA 1.675 56.974 55.300 -0.003 0.000 1.118 81 M CB -0.110 32.481 32.600 -0.015 0.000 1.395 81 M HN 0.590 nan 8.290 nan 0.000 0.435 82 E N 0.151 120.345 120.200 -0.009 0.000 2.158 82 E HA -0.135 4.214 4.350 -0.000 0.000 0.191 82 E C 1.217 177.829 176.600 0.020 0.000 0.982 82 E CA 1.141 57.528 56.400 -0.023 0.000 0.823 82 E CB -0.186 29.470 29.700 -0.073 0.000 0.766 82 E HN 0.437 nan 8.360 nan 0.000 0.468 83 D N 0.743 121.184 120.400 0.069 0.000 2.280 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.206 83 D C 0.443 176.956 176.300 0.356 0.000 0.988 83 D CA 1.111 55.266 54.000 0.259 0.000 0.886 83 D CB -0.545 40.420 40.800 0.274 0.000 0.914 83 D HN 0.275 nan 8.370 nan 0.000 0.473 84 A N -0.212 122.728 122.820 0.200 0.000 2.406 84 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 84 A C 1.177 178.900 177.584 0.231 0.000 1.082 84 A CA 0.624 52.778 52.037 0.194 0.000 0.786 84 A CB 0.204 19.241 19.000 0.062 0.000 1.029 84 A HN 0.404 nan 8.150 nan 0.000 0.495 85 G N 0.357 109.306 108.800 0.248 0.000 2.396 85 G HA2 0.124 4.084 3.960 -0.000 0.000 0.254 85 G HA3 0.124 4.084 3.960 -0.000 0.000 0.254 85 G C -1.224 173.873 174.900 0.328 0.000 1.248 85 G CA -0.198 45.026 45.100 0.206 0.000 1.033 85 G HN 0.858 nan 8.290 nan 0.000 0.502 86 D N 0.411 120.926 120.400 0.191 0.000 2.312 86 D HA 0.615 5.255 4.640 -0.000 0.000 0.252 86 D C -0.420 175.975 176.300 0.158 0.000 1.150 86 D CA 0.616 54.757 54.000 0.236 0.000 0.870 86 D CB 0.653 41.531 40.800 0.131 0.000 1.153 86 D HN 0.354 nan 8.370 nan 0.000 0.457 87 Y N 0.979 121.436 120.300 0.263 0.000 2.509 87 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 87 Y C 0.392 176.483 175.900 0.317 0.000 1.038 87 Y CA -0.885 57.364 58.100 0.248 0.000 1.089 87 Y CB 1.962 40.513 38.460 0.152 0.000 1.241 87 Y HN 0.099 nan 8.280 nan 0.000 0.468 88 K N 1.225 121.846 120.400 0.368 0.000 2.501 88 K HA 0.863 5.183 4.320 -0.000 0.000 0.252 88 K C -1.878 174.694 176.600 -0.047 0.000 0.934 88 K CA -0.645 55.747 56.287 0.176 0.000 0.797 88 K CB 1.523 34.065 32.500 0.071 0.000 1.270 88 K HN 0.730 nan 8.250 nan 0.000 0.431 89 A N 3.374 125.996 122.820 -0.330 0.000 2.304 89 A HA 0.401 4.721 4.320 -0.000 0.000 0.314 89 A C -1.327 175.993 177.584 -0.439 0.000 1.187 89 A CA -0.717 50.802 52.037 -0.864 0.000 0.810 89 A CB 0.767 18.825 19.000 -1.570 0.000 1.183 89 A HN 0.717 nan 8.150 nan 0.000 0.487 90 D N 2.841 123.028 120.400 -0.355 0.000 2.428 90 D HA 0.350 4.990 4.640 -0.000 0.000 0.221 90 D C -0.463 175.706 176.300 -0.218 0.000 1.123 90 D CA 0.450 54.322 54.000 -0.213 0.000 0.869 90 D CB 0.848 41.567 40.800 -0.135 0.000 1.032 90 D HN 0.433 nan 8.370 nan 0.000 0.506 91 I N 2.667 123.118 120.570 -0.200 0.000 2.304 91 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 91 I C 0.505 176.545 176.117 -0.127 0.000 1.018 91 I CA -0.382 60.804 61.300 -0.190 0.000 1.260 91 I CB 0.617 38.508 38.000 -0.182 0.000 1.390 91 I HN -0.025 nan 8.210 nan 0.000 0.475 92 N N 5.759 124.392 118.700 -0.112 0.000 2.424 92 N HA 0.415 5.155 4.740 -0.000 0.000 0.271 92 N C -0.406 175.074 175.510 -0.051 0.000 0.985 92 N CA -0.227 52.791 53.050 -0.053 0.000 0.921 92 N CB 2.058 40.520 38.487 -0.042 0.000 1.149 92 N HN 0.600 nan 8.380 nan 0.000 0.492 93 T N -0.954 113.588 114.554 -0.019 0.000 2.883 93 T HA 0.272 4.621 4.350 -0.000 0.000 0.284 93 T C 0.902 175.619 174.700 0.028 0.000 1.041 93 T CA -0.609 61.469 62.100 -0.036 0.000 1.007 93 T CB 1.683 70.500 68.868 -0.085 0.000 1.220 93 T HN 0.253 nan 8.240 nan 0.000 0.552 94 Q N -0.327 119.474 119.800 0.000 0.000 2.435 94 Q HA 0.415 4.755 4.340 -0.000 0.000 0.207 94 Q C 0.565 176.542 176.000 -0.037 0.000 0.956 94 Q CA 0.594 56.435 55.803 0.064 0.000 0.917 94 Q CB 0.178 28.946 28.738 0.050 0.000 0.997 94 Q HN 0.810 nan 8.270 nan 0.000 0.497 95 A N -0.190 122.405 122.820 -0.375 0.000 2.479 95 A HA 0.380 4.700 4.320 -0.000 0.000 0.296 95 A C -1.277 175.656 177.584 -1.085 0.000 1.121 95 A CA -0.848 50.757 52.037 -0.721 0.000 0.743 95 A CB 1.019 19.836 19.000 -0.305 0.000 1.323 95 A HN 0.090 nan 8.150 nan 0.000 0.415 96 D N 0.966 120.722 120.400 -1.072 0.000 2.703 96 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 96 D C -1.236 174.871 176.300 -0.321 0.000 1.119 96 D CA 0.388 54.050 54.000 -0.563 0.000 0.845 96 D CB 0.752 41.430 40.800 -0.204 0.000 1.182 96 D HN 0.268 nan 8.370 nan 0.000 0.493 97 P HA 0.029 nan 4.420 nan 0.000 0.253 97 P C -0.106 177.224 177.300 0.050 0.000 1.260 97 P CA 0.251 63.316 63.100 -0.058 0.000 0.800 97 P CB 0.079 31.762 31.700 -0.027 0.000 1.162 98 Y N -2.197 118.080 120.300 -0.039 0.000 3.300 98 Y HA -0.269 4.282 4.550 0.001 0.000 0.453 98 Y C 0.223 176.089 175.900 -0.056 0.000 1.180 98 Y CA 1.850 59.923 58.100 -0.044 0.000 2.522 98 Y CB -2.284 36.153 38.460 -0.038 0.000 0.854 98 Y HN 0.027 nan 8.280 nan 0.000 0.511 99 T N 0.007 114.603 114.554 0.072 0.000 2.937 99 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 99 T C -0.536 174.146 174.700 -0.031 0.000 0.991 99 T CA -0.059 62.042 62.100 0.001 0.000 0.990 99 T CB 2.252 71.117 68.868 -0.005 0.000 0.991 99 T HN 0.209 nan 8.240 nan 0.000 0.440 100 T N 1.884 116.402 114.554 -0.061 0.000 2.885 100 T HA 0.686 5.036 4.350 -0.000 0.000 0.285 100 T C -0.721 173.922 174.700 -0.094 0.000 1.019 100 T CA -0.327 61.731 62.100 -0.070 0.000 1.010 100 T CB 1.309 70.134 68.868 -0.072 0.000 1.022 100 T HN 0.488 nan 8.240 nan 0.000 0.466 101 T N 4.625 119.125 114.554 -0.090 0.000 2.824 101 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 101 T C -0.749 173.881 174.700 -0.117 0.000 0.993 101 T CA -0.734 61.301 62.100 -0.108 0.000 0.967 101 T CB 1.168 69.988 68.868 -0.080 0.000 0.960 101 T HN 0.525 nan 8.240 nan 0.000 0.441 102 K N 2.569 122.881 120.400 -0.148 0.000 2.221 102 K HA 0.587 4.906 4.320 -0.000 0.000 0.258 102 K C -0.280 176.173 176.600 -0.246 0.000 0.944 102 K CA -0.858 55.298 56.287 -0.220 0.000 0.823 102 K CB 2.051 34.429 32.500 -0.203 0.000 1.113 102 K HN 0.349 nan 8.250 nan 0.000 0.431 103 R N 2.193 122.494 120.500 -0.332 0.000 2.445 103 R HA 0.407 4.746 4.340 -0.000 0.000 0.308 103 R C -1.096 175.058 176.300 -0.243 0.000 0.961 103 R CA -0.625 55.388 56.100 -0.145 0.000 0.862 103 R CB 1.034 31.318 30.300 -0.026 0.000 1.144 103 R HN 0.515 nan 8.270 nan 0.000 0.447 104 Y N 0.361 120.860 120.300 0.332 0.000 2.576 104 Y HA 0.352 4.901 4.550 -0.000 0.000 0.346 104 Y C -0.146 175.991 175.900 0.394 0.000 1.018 104 Y CA -1.192 57.173 58.100 0.442 0.000 1.050 104 Y CB 1.977 40.832 38.460 0.659 0.000 1.280 104 Y HN 0.483 nan 8.280 nan 0.000 0.474 105 N N 1.657 120.656 118.700 0.497 0.000 2.491 105 N HA 0.321 5.061 4.740 -0.000 0.000 0.274 105 N C -2.241 173.445 175.510 0.293 0.000 1.023 105 N CA -0.501 52.759 53.050 0.349 0.000 0.902 105 N CB 1.070 39.677 38.487 0.200 0.000 1.267 105 N HN 0.587 nan 8.380 nan 0.000 0.503 106 L N 3.011 124.431 121.223 0.328 0.000 2.261 106 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 106 L C -0.480 176.464 176.870 0.123 0.000 1.059 106 L CA 0.016 54.962 54.840 0.177 0.000 0.816 106 L CB 0.501 42.674 42.059 0.190 0.000 1.191 106 L HN 0.577 nan 8.230 nan 0.000 0.431 107 Q N 5.382 125.215 119.800 0.055 0.000 2.296 107 Q HA 0.489 4.828 4.340 -0.000 0.000 0.257 107 Q C -0.825 175.129 176.000 -0.078 0.000 0.942 107 Q CA -0.348 55.434 55.803 -0.035 0.000 0.939 107 Q CB 1.932 30.673 28.738 0.005 0.000 1.198 107 Q HN 0.529 nan 8.270 nan 0.000 0.429 108 I N 3.075 123.522 120.570 -0.205 0.000 2.460 108 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 108 I C -0.510 175.362 176.117 -0.409 0.000 0.989 108 I CA -0.628 60.579 61.300 -0.155 0.000 1.173 108 I CB 0.823 38.800 38.000 -0.040 0.000 1.338 108 I HN 0.611 nan 8.210 nan 0.000 0.456 109 Y N 3.597 123.900 120.300 0.005 0.000 2.602 109 Y HA 0.462 5.012 4.550 -0.000 0.000 0.342 109 Y C 0.667 176.569 175.900 0.002 0.000 1.029 109 Y CA -1.003 57.098 58.100 0.002 0.000 1.080 109 Y CB 1.218 39.675 38.460 -0.004 0.000 1.284 109 Y HN 0.472 nan 8.280 nan 0.000 0.485 110 R N 1.946 122.548 120.500 0.171 0.000 2.774 110 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 110 R C -0.035 176.312 176.300 0.079 0.000 1.068 110 R CA -0.548 55.606 56.100 0.089 0.000 1.180 110 R CB 0.737 31.079 30.300 0.069 0.000 1.077 110 R HN 0.866 nan 8.270 nan 0.000 0.513 111 R N 0.000 120.529 120.500 0.048 0.000 2.786 111 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 111 R CA 0.000 56.121 56.100 0.036 0.000 0.921 111 R CB 0.000 30.315 30.300 0.025 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535