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 3cf5_1_M DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.864 176.000 -0.227 0.000 1.003 2 Q CA 0.000 55.654 55.803 -0.248 0.000 1.022 2 Q CB 0.000 28.676 28.738 -0.103 0.000 1.108 3 T N 0.029 114.468 114.554 -0.192 0.000 2.771 3 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 3 T C -0.110 174.517 174.700 -0.122 0.000 0.954 3 T CA -0.457 61.611 62.100 -0.054 0.000 1.045 3 T CB 0.646 69.495 68.868 -0.031 0.000 0.917 3 T HN 0.392 nan 8.240 nan 0.000 0.484 4 H N 3.520 122.591 119.070 0.001 0.000 2.591 4 H HA 0.212 4.768 4.556 -0.000 0.000 0.302 4 H C 0.555 175.883 175.328 0.001 0.000 1.163 4 H CA -0.638 55.410 56.048 0.001 0.000 1.049 4 H CB -0.249 29.514 29.762 0.001 0.000 1.543 4 H HN 0.656 nan 8.280 nan 0.000 0.523 5 I N -0.839 119.774 120.570 0.071 0.000 2.993 5 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 5 I C 0.101 176.243 176.117 0.042 0.000 1.215 5 I CA -0.706 60.623 61.300 0.048 0.000 1.393 5 I CB 0.413 38.427 38.000 0.024 0.000 1.371 5 I HN -0.210 nan 8.210 nan 0.000 0.602 6 K N 5.645 126.065 120.400 0.033 0.000 2.312 6 K HA 0.673 4.993 4.320 -0.000 0.000 0.287 6 K C -0.572 176.039 176.600 0.017 0.000 1.062 6 K CA -0.075 56.228 56.287 0.027 0.000 0.934 6 K CB 0.268 32.781 32.500 0.021 0.000 1.027 6 K HN 0.542 nan 8.250 nan 0.000 0.478 7 I N 1.862 122.441 120.570 0.014 0.000 2.800 7 I HA 0.085 4.255 4.170 -0.000 0.000 0.294 7 I C -1.511 174.609 176.117 0.006 0.000 1.538 7 I CA -0.567 60.738 61.300 0.009 0.000 1.010 7 I CB 2.381 40.384 38.000 0.006 0.000 1.381 7 I HN 0.601 nan 8.210 nan 0.000 0.462 8 N N 5.748 124.451 118.700 0.005 0.000 2.645 8 N HA 0.184 4.924 4.740 -0.000 0.000 0.233 8 N C 1.127 176.638 175.510 0.002 0.000 1.058 8 N CA -0.155 52.897 53.050 0.004 0.000 0.942 8 N CB 0.580 39.069 38.487 0.003 0.000 1.210 8 N HN 0.650 nan 8.380 nan 0.000 0.512 9 R N 2.647 123.147 120.500 0.000 0.000 2.105 9 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 9 R C 1.537 177.837 176.300 -0.000 0.000 1.135 9 R CA 1.911 58.010 56.100 -0.002 0.000 0.967 9 R CB -0.514 29.783 30.300 -0.006 0.000 0.861 9 R HN 0.496 nan 8.270 nan 0.000 0.442 10 G N 1.005 109.805 108.800 0.000 0.000 2.586 10 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.218 10 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.218 10 G C 1.298 176.199 174.900 0.002 0.000 1.216 10 G CA 1.156 46.256 45.100 0.000 0.000 0.786 10 G HN 0.604 nan 8.290 nan 0.000 0.583 11 E N 0.023 120.224 120.200 0.002 0.000 2.072 11 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 11 E C 2.616 179.218 176.600 0.004 0.000 0.982 11 E CA 0.393 56.795 56.400 0.003 0.000 0.803 11 E CB -0.275 29.426 29.700 0.002 0.000 0.755 11 E HN 0.414 nan 8.360 nan 0.000 0.453 12 L N 0.386 121.611 121.223 0.005 0.000 2.113 12 L HA -0.306 4.034 4.340 -0.000 0.000 0.221 12 L C 2.487 179.363 176.870 0.010 0.000 1.084 12 L CA 1.053 55.897 54.840 0.006 0.000 0.787 12 L CB -0.530 41.532 42.059 0.005 0.000 0.893 12 L HN 0.294 nan 8.230 nan 0.000 0.440 13 L N -0.814 120.414 121.223 0.009 0.000 2.017 13 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 13 L C 2.682 179.562 176.870 0.017 0.000 1.073 13 L CA 1.639 56.487 54.840 0.014 0.000 0.745 13 L CB -0.859 41.206 42.059 0.010 0.000 0.894 13 L HN 0.187 nan 8.230 nan 0.000 0.432 14 R N -0.174 120.332 120.500 0.011 0.000 2.094 14 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 14 R C 2.111 178.417 176.300 0.010 0.000 1.137 14 R CA 1.782 57.888 56.100 0.010 0.000 0.943 14 R CB -0.926 29.376 30.300 0.004 0.000 0.850 14 R HN 0.462 nan 8.270 nan 0.000 0.433 15 G N 0.418 109.222 108.800 0.007 0.000 2.537 15 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 15 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 15 G C 0.985 175.890 174.900 0.009 0.000 1.111 15 G CA 0.609 45.711 45.100 0.003 0.000 0.748 15 G HN 0.371 nan 8.290 nan 0.000 0.564 16 I N -0.516 120.070 120.570 0.026 0.000 2.976 16 I HA 0.325 4.495 4.170 -0.000 0.000 0.328 16 I C 0.523 176.692 176.117 0.088 0.000 1.396 16 I CA 0.083 61.417 61.300 0.056 0.000 0.869 16 I CB 0.853 38.886 38.000 0.055 0.000 2.156 16 I HN 0.175 nan 8.210 nan 0.000 0.595 17 E N 0.919 121.160 120.200 0.068 0.000 2.209 17 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 17 E C 1.455 178.086 176.600 0.052 0.000 0.979 17 E CA 0.218 56.673 56.400 0.090 0.000 1.419 17 E CB 0.216 29.950 29.700 0.057 0.000 3.128 17 E HN 0.547 nan 8.360 nan 0.000 0.975 18 Q N 0.538 120.340 119.800 0.002 0.000 2.389 18 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 18 Q C 0.206 176.161 176.000 -0.075 0.000 0.944 18 Q CA 1.012 56.806 55.803 -0.016 0.000 0.908 18 Q CB 0.198 28.926 28.738 -0.017 0.000 1.002 18 Q HN 0.007 nan 8.270 nan 0.000 0.493 19 D N 0.792 121.087 120.400 -0.174 0.000 2.324 19 D HA -0.003 4.637 4.640 -0.000 0.000 0.235 19 D C -0.228 175.627 176.300 -0.741 0.000 1.095 19 D CA 0.419 54.181 54.000 -0.397 0.000 0.871 19 D CB 0.211 40.736 40.800 -0.458 0.000 0.906 19 D HN 0.365 nan 8.370 nan 0.000 0.522 20 H N -0.990 118.097 119.070 0.028 0.000 3.407 20 H HA 0.196 4.752 4.556 -0.000 0.000 0.222 20 H C -0.534 174.822 175.328 0.046 0.000 1.357 20 H CA -0.147 55.923 56.048 0.036 0.000 1.145 20 H CB 0.083 29.864 29.762 0.031 0.000 2.622 20 H HN -0.180 nan 8.280 nan 0.000 0.556 21 T N 1.481 116.094 114.554 0.099 0.000 2.921 21 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 21 T C -0.303 174.456 174.700 0.097 0.000 1.013 21 T CA -0.743 61.414 62.100 0.096 0.000 0.990 21 T CB 2.586 71.489 68.868 0.059 0.000 1.023 21 T HN 0.192 nan 8.240 nan 0.000 0.447 22 R N 2.633 123.220 120.500 0.145 0.000 2.628 22 R HA 0.390 4.730 4.340 -0.000 0.000 0.288 22 R C -0.956 175.466 176.300 0.202 0.000 0.980 22 R CA -0.551 55.637 56.100 0.147 0.000 0.891 22 R CB 1.670 32.057 30.300 0.145 0.000 1.188 22 R HN 0.731 nan 8.270 nan 0.000 0.450 23 Q N 3.052 122.932 119.800 0.134 0.000 2.260 23 Q HA 0.568 4.908 4.340 -0.000 0.000 0.238 23 Q C -0.325 175.726 176.000 0.085 0.000 0.948 23 Q CA -0.504 55.381 55.803 0.137 0.000 0.895 23 Q CB 1.492 30.269 28.738 0.064 0.000 1.218 23 Q HN 0.445 nan 8.270 nan 0.000 0.470 24 L N 0.061 121.303 121.223 0.033 0.000 2.491 24 L HA 0.533 4.873 4.340 -0.000 0.000 0.254 24 L C -2.293 174.523 176.870 -0.090 0.000 1.048 24 L CA -2.373 52.426 54.840 -0.069 0.000 0.855 24 L CB 1.310 43.227 42.059 -0.237 0.000 1.466 24 L HN 0.454 nan 8.230 nan 0.000 0.409 25 P HA -0.102 nan 4.420 nan 0.000 0.273 25 P C -0.047 177.131 177.300 -0.204 0.000 1.237 25 P CA 0.082 63.162 63.100 -0.033 0.000 0.813 25 P CB 0.555 32.305 31.700 0.084 0.000 0.930 26 D N -0.157 120.134 120.400 -0.181 0.000 2.128 26 D HA -0.066 4.574 4.640 -0.000 0.000 0.213 26 D C 0.276 176.141 176.300 -0.725 0.000 0.983 26 D CA 0.628 54.409 54.000 -0.365 0.000 0.889 26 D CB -0.057 40.643 40.800 -0.167 0.000 1.018 26 D HN 0.403 nan 8.370 nan 0.000 0.448 27 F N -1.288 118.625 119.950 -0.062 0.000 1.479 27 F HA -0.264 4.263 4.527 -0.000 0.000 0.125 27 F C 0.355 176.145 175.800 -0.017 0.000 0.185 27 F CA 0.714 58.680 58.000 -0.057 0.000 0.413 27 F CB -0.825 38.108 39.000 -0.112 0.000 1.450 27 F HN 0.330 nan 8.300 nan 0.000 0.634 28 R N -1.234 119.437 120.500 0.285 0.000 2.570 28 R HA 0.410 4.750 4.340 -0.000 0.000 0.203 28 R C -2.736 173.678 176.300 0.190 0.000 0.968 28 R CA 0.332 56.540 56.100 0.181 0.000 1.514 28 R CB 0.814 31.158 30.300 0.073 0.000 1.719 28 R HN 0.693 nan 8.270 nan 0.000 0.503 29 P HA 0.296 nan 4.420 nan 0.000 0.332 29 P C -1.569 175.784 177.300 0.088 0.000 1.138 29 P CA 0.157 63.327 63.100 0.116 0.000 1.628 29 P CB 1.080 32.830 31.700 0.084 0.000 2.496 30 G N -0.046 108.788 108.800 0.055 0.000 2.722 30 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 30 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 30 G C -0.971 173.939 174.900 0.017 0.000 1.282 30 G CA -0.299 44.822 45.100 0.037 0.000 0.817 30 G HN 0.703 nan 8.290 nan 0.000 0.605 31 D N 0.730 121.129 120.400 -0.001 0.000 2.478 31 D HA 0.471 5.111 4.640 -0.000 0.000 0.234 31 D C 0.998 177.264 176.300 -0.057 0.000 1.154 31 D CA 1.208 55.194 54.000 -0.023 0.000 0.874 31 D CB 0.565 41.349 40.800 -0.026 0.000 1.198 31 D HN 0.590 nan 8.370 nan 0.000 0.455 32 T N -0.105 114.401 114.554 -0.080 0.000 2.841 32 T HA 0.623 4.973 4.350 -0.000 0.000 0.296 32 T C -0.871 173.773 174.700 -0.094 0.000 1.166 32 T CA -0.729 61.279 62.100 -0.153 0.000 1.007 32 T CB 1.842 70.527 68.868 -0.305 0.000 1.253 32 T HN 0.088 nan 8.240 nan 0.000 0.511 33 V N 2.070 121.914 119.914 -0.117 0.000 2.555 33 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 33 V C -0.401 175.635 176.094 -0.097 0.000 1.020 33 V CA -0.850 61.406 62.300 -0.073 0.000 0.883 33 V CB 1.434 33.216 31.823 -0.070 0.000 1.030 33 V HN 0.768 nan 8.190 nan 0.000 0.448 34 R N 4.497 124.951 120.500 -0.077 0.000 2.210 34 R HA 0.558 4.898 4.340 -0.000 0.000 0.338 34 R C -1.120 175.111 176.300 -0.115 0.000 1.062 34 R CA -0.182 55.816 56.100 -0.169 0.000 0.902 34 R CB 1.242 31.313 30.300 -0.383 0.000 1.050 34 R HN 0.414 nan 8.270 nan 0.000 0.461 35 V N 6.199 126.054 119.914 -0.099 0.000 2.339 35 V HA 0.145 4.265 4.120 -0.000 0.000 0.261 35 V C -0.475 175.587 176.094 -0.053 0.000 1.058 35 V CA -0.361 61.908 62.300 -0.051 0.000 0.897 35 V CB 0.380 32.179 31.823 -0.039 0.000 1.052 35 V HN 0.958 nan 8.190 nan 0.000 0.480 36 D N 2.471 122.855 120.400 -0.026 0.000 2.269 36 D HA 0.487 5.127 4.640 -0.000 0.000 0.244 36 D C -0.335 175.989 176.300 0.039 0.000 0.992 36 D CA -0.557 53.443 54.000 0.001 0.000 0.894 36 D CB 1.635 42.454 40.800 0.031 0.000 1.248 36 D HN 0.273 nan 8.370 nan 0.000 0.468 37 T N 0.861 115.441 114.554 0.043 0.000 2.744 37 T HA 0.185 4.535 4.350 -0.000 0.000 0.291 37 T C 0.184 174.916 174.700 0.055 0.000 0.957 37 T CA -0.657 61.468 62.100 0.043 0.000 1.002 37 T CB 0.793 69.681 68.868 0.034 0.000 0.919 37 T HN 0.356 nan 8.240 nan 0.000 0.468 38 K N 4.229 124.661 120.400 0.053 0.000 3.165 38 K HA 0.129 4.449 4.320 -0.000 0.000 0.259 38 K C 1.679 178.302 176.600 0.039 0.000 1.282 38 K CA -0.187 56.132 56.287 0.053 0.000 1.259 38 K CB -0.423 32.111 32.500 0.058 0.000 1.546 38 K HN 0.595 nan 8.250 nan 0.000 0.384 39 V N -1.202 118.733 119.914 0.035 0.000 2.987 39 V HA -0.311 3.809 4.120 -0.000 0.000 0.270 39 V C 1.381 177.489 176.094 0.023 0.000 1.168 39 V CA 1.474 63.791 62.300 0.028 0.000 1.175 39 V CB -0.927 30.912 31.823 0.027 0.000 0.767 39 V HN 0.474 nan 8.190 nan 0.000 0.528 40 R N 0.389 120.904 120.500 0.024 0.000 2.313 40 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 40 R C 0.420 176.729 176.300 0.016 0.000 0.958 40 R CA 0.276 56.387 56.100 0.019 0.000 1.047 40 R CB -0.146 30.164 30.300 0.017 0.000 0.955 40 R HN 0.596 nan 8.270 nan 0.000 0.481 41 E N 1.250 121.460 120.200 0.018 0.000 2.003 41 E HA 0.185 4.535 4.350 -0.000 0.000 0.279 41 E C 0.728 177.336 176.600 0.012 0.000 1.132 41 E CA 0.203 56.612 56.400 0.015 0.000 0.888 41 E CB 0.744 30.455 29.700 0.017 0.000 1.056 41 E HN 0.332 nan 8.360 nan 0.000 0.399 42 G N 4.208 113.014 108.800 0.010 0.000 2.634 42 G HA2 -0.503 3.457 3.960 -0.000 0.000 0.309 42 G HA3 -0.503 3.457 3.960 -0.000 0.000 0.309 42 G C 0.906 175.812 174.900 0.009 0.000 1.265 42 G CA 0.616 45.721 45.100 0.008 0.000 0.998 42 G HN 0.706 nan 8.290 nan 0.000 0.551 43 N N 0.498 119.203 118.700 0.009 0.000 2.395 43 N HA -0.047 4.693 4.740 -0.000 0.000 0.175 43 N C 1.310 176.826 175.510 0.011 0.000 1.029 43 N CA 0.578 53.634 53.050 0.010 0.000 0.897 43 N CB 0.179 38.671 38.487 0.008 0.000 0.991 43 N HN 0.712 nan 8.380 nan 0.000 0.441 44 R N 1.368 121.875 120.500 0.011 0.000 2.538 44 R HA -0.004 4.336 4.340 -0.000 0.000 0.282 44 R C -0.856 175.453 176.300 0.016 0.000 1.009 44 R CA 0.612 56.719 56.100 0.013 0.000 1.063 44 R CB 0.377 30.684 30.300 0.012 0.000 0.945 44 R HN 0.032 nan 8.270 nan 0.000 0.414 45 T N 5.750 120.314 114.554 0.017 0.000 3.016 45 T HA 0.165 4.515 4.350 -0.000 0.000 0.335 45 T C 0.476 175.189 174.700 0.022 0.000 1.176 45 T CA -0.520 61.592 62.100 0.020 0.000 0.987 45 T CB 0.728 69.607 68.868 0.019 0.000 1.073 45 T HN 0.593 nan 8.240 nan 0.000 0.547 46 R N 2.150 122.666 120.500 0.026 0.000 2.964 46 R HA 0.313 4.653 4.340 -0.000 0.000 0.135 46 R C 0.031 176.349 176.300 0.030 0.000 0.647 46 R CA 0.269 56.386 56.100 0.029 0.000 1.585 46 R CB 0.006 30.326 30.300 0.035 0.000 0.525 46 R HN 0.537 nan 8.270 nan 0.000 0.579 47 S N -0.809 114.913 115.700 0.036 0.000 2.243 47 S HA 0.126 4.596 4.470 -0.000 0.000 0.296 47 S C -1.651 172.974 174.600 0.042 0.000 0.803 47 S CA -0.679 57.541 58.200 0.034 0.000 0.898 47 S CB 0.248 63.462 63.200 0.023 0.000 1.230 47 S HN 0.547 nan 8.310 nan 0.000 0.420 48 Q N 2.074 121.909 119.800 0.058 0.000 2.333 48 Q HA 0.889 5.229 4.340 -0.000 0.000 0.266 48 Q C -0.769 175.273 176.000 0.069 0.000 1.053 48 Q CA -0.709 55.139 55.803 0.075 0.000 0.890 48 Q CB 2.054 30.862 28.738 0.116 0.000 1.337 48 Q HN 0.927 nan 8.270 nan 0.000 0.474 49 A N 1.856 124.721 122.820 0.074 0.000 3.007 49 A HA 0.327 4.647 4.320 -0.000 0.000 0.314 49 A C -1.525 176.096 177.584 0.062 0.000 1.153 49 A CA -0.466 51.602 52.037 0.051 0.000 0.780 49 A CB 0.025 19.025 19.000 -0.001 0.000 1.258 49 A HN 0.641 nan 8.150 nan 0.000 0.460 50 F N 1.811 121.776 119.950 0.025 0.000 2.471 50 F HA 0.476 5.003 4.527 0.000 0.000 0.353 50 F C 0.674 176.481 175.800 0.012 0.000 1.113 50 F CA 1.140 59.171 58.000 0.052 0.000 1.262 50 F CB 0.759 39.856 39.000 0.161 0.000 1.146 50 F HN 0.676 nan 8.300 nan 0.000 0.578 51 E N 4.004 124.065 120.200 -0.233 0.000 2.372 51 E HA 0.699 5.049 4.350 -0.000 0.000 0.279 51 E C -0.923 175.614 176.600 -0.105 0.000 0.946 51 E CA -0.757 55.599 56.400 -0.075 0.000 0.769 51 E CB 1.930 31.570 29.700 -0.101 0.000 1.230 51 E HN 0.996 nan 8.360 nan 0.000 0.442 52 G N 0.705 109.504 108.800 -0.001 0.000 2.348 52 G HA2 0.191 4.151 3.960 -0.000 0.000 0.606 52 G HA3 0.191 4.151 3.960 -0.000 0.000 0.606 52 G C -0.533 174.405 174.900 0.063 0.000 1.466 52 G CA -0.620 44.481 45.100 0.002 0.000 0.950 52 G HN 1.110 nan 8.290 nan 0.000 0.657 53 V N -0.315 119.619 119.914 0.034 0.000 3.285 53 V HA -0.175 3.946 4.120 -0.000 0.000 0.275 53 V C 1.481 177.623 176.094 0.079 0.000 1.447 53 V CA 0.792 63.117 62.300 0.042 0.000 1.450 53 V CB -0.505 31.332 31.823 0.024 0.000 0.790 53 V HN 1.079 nan 8.190 nan 0.000 0.386 54 V N 7.142 127.103 119.914 0.078 0.000 2.649 54 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 54 V C 0.960 177.124 176.094 0.116 0.000 1.055 54 V CA 0.528 62.910 62.300 0.136 0.000 1.023 54 V CB 1.564 33.475 31.823 0.147 0.000 0.992 54 V HN 0.857 nan 8.190 nan 0.000 0.480 55 I N 1.726 122.374 120.570 0.129 0.000 4.050 55 I HA 0.818 4.988 4.170 -0.000 0.000 0.327 55 I C 0.191 176.331 176.117 0.039 0.000 1.473 55 I CA -0.159 61.175 61.300 0.058 0.000 1.124 55 I CB 0.556 38.591 38.000 0.059 0.000 1.129 55 I HN 0.543 nan 8.210 nan 0.000 0.428 56 A N 2.370 125.269 122.820 0.132 0.000 2.601 56 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 56 A C -1.116 176.608 177.584 0.234 0.000 1.004 56 A CA -0.603 51.509 52.037 0.124 0.000 0.742 56 A CB 0.298 19.365 19.000 0.110 0.000 1.250 56 A HN 0.532 nan 8.150 nan 0.000 0.406 57 I N -0.148 120.539 120.570 0.195 0.000 2.750 57 I HA 0.485 4.655 4.170 -0.000 0.000 0.279 57 I C -0.590 175.601 176.117 0.122 0.000 1.206 57 I CA -0.586 60.858 61.300 0.240 0.000 1.101 57 I CB 0.783 38.929 38.000 0.244 0.000 1.431 57 I HN 0.309 nan 8.210 nan 0.000 0.551 58 N N 3.927 122.698 118.700 0.118 0.000 2.514 58 N HA 0.666 5.406 4.740 -0.000 0.000 0.277 58 N C 0.659 176.178 175.510 0.014 0.000 1.126 58 N CA 1.163 54.251 53.050 0.063 0.000 0.978 58 N CB 1.490 40.022 38.487 0.075 0.000 1.106 58 N HN 0.954 nan 8.380 nan 0.000 0.461 59 G N 0.334 109.129 108.800 -0.009 0.000 2.681 59 G HA2 0.004 3.964 3.960 -0.000 0.000 0.220 59 G HA3 0.004 3.964 3.960 -0.000 0.000 0.220 59 G C -0.524 174.325 174.900 -0.084 0.000 1.353 59 G CA -0.083 44.994 45.100 -0.038 0.000 0.872 59 G HN 1.239 nan 8.290 nan 0.000 0.557 60 S N -2.162 113.486 115.700 -0.087 0.000 2.757 60 S HA 0.931 5.401 4.470 -0.000 0.000 0.285 60 S C 1.483 176.033 174.600 -0.082 0.000 1.196 60 S CA 0.623 58.758 58.200 -0.108 0.000 0.856 60 S CB 1.068 64.227 63.200 -0.068 0.000 1.212 60 S HN 3.063 nan 8.310 nan 0.000 0.516 61 G N 1.579 110.341 108.800 -0.064 0.000 2.602 61 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.306 61 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.306 61 G C 1.055 175.952 174.900 -0.005 0.000 1.301 61 G CA 0.830 45.916 45.100 -0.024 0.000 0.974 61 G HN 1.581 nan 8.290 nan 0.000 0.547 62 S N 0.456 116.173 115.700 0.028 0.000 2.400 62 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 62 S C 2.347 176.969 174.600 0.036 0.000 1.025 62 S CA 2.106 60.341 58.200 0.057 0.000 0.993 62 S CB -0.249 62.993 63.200 0.070 0.000 0.808 62 S HN 0.620 nan 8.310 nan 0.000 0.478 63 R N 1.239 121.743 120.500 0.007 0.000 2.240 63 R HA 0.156 4.496 4.340 -0.000 0.000 0.203 63 R C 0.922 177.207 176.300 -0.026 0.000 1.011 63 R CA 0.191 56.289 56.100 -0.002 0.000 1.007 63 R CB -0.099 30.196 30.300 -0.008 0.000 0.911 63 R HN 0.223 nan 8.270 nan 0.000 0.468 64 K N 2.124 122.469 120.400 -0.092 0.000 2.559 64 K HA -0.062 4.258 4.320 -0.000 0.000 0.279 64 K C -0.421 176.089 176.600 -0.149 0.000 0.967 64 K CA 0.746 56.892 56.287 -0.234 0.000 1.000 64 K CB 0.411 32.612 32.500 -0.498 0.000 0.890 64 K HN 0.192 nan 8.250 nan 0.000 0.501 65 S N 1.894 117.550 115.700 -0.074 0.000 2.655 65 S HA 0.629 5.099 4.470 -0.000 0.000 0.266 65 S C -1.221 173.752 174.600 0.622 0.000 1.149 65 S CA -1.115 57.302 58.200 0.362 0.000 0.818 65 S CB 0.658 63.970 63.200 0.186 0.000 1.130 65 S HN 0.653 nan 8.310 nan 0.000 0.476 66 F N -1.199 119.039 119.950 0.479 0.000 2.601 66 F HA 0.852 5.379 4.527 0.000 0.000 0.309 66 F C -0.939 175.010 175.800 0.248 0.000 1.089 66 F CA -0.723 57.517 58.000 0.400 0.000 0.940 66 F CB 1.627 40.949 39.000 0.536 0.000 1.273 66 F HN 0.566 nan 8.300 nan 0.000 0.450 67 T N 3.014 117.678 114.554 0.183 0.000 2.794 67 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 67 T C -0.837 173.944 174.700 0.134 0.000 0.987 67 T CA -0.604 61.519 62.100 0.038 0.000 0.993 67 T CB 1.490 70.406 68.868 0.080 0.000 0.939 67 T HN 0.832 nan 8.240 nan 0.000 0.449 68 V N 2.073 122.031 119.914 0.074 0.000 2.531 68 V HA 0.777 4.897 4.120 -0.000 0.000 0.301 68 V C -0.360 175.854 176.094 0.200 0.000 1.034 68 V CA -1.314 61.101 62.300 0.192 0.000 0.865 68 V CB 1.477 33.497 31.823 0.328 0.000 0.995 68 V HN 0.798 nan 8.190 nan 0.000 0.424 69 R N 3.649 124.264 120.500 0.192 0.000 2.536 69 R HA 0.834 5.174 4.340 -0.000 0.000 0.279 69 R C -0.529 175.905 176.300 0.224 0.000 1.001 69 R CA -0.408 55.801 56.100 0.182 0.000 1.027 69 R CB 1.490 31.847 30.300 0.094 0.000 1.096 69 R HN 1.010 nan 8.270 nan 0.000 0.502 70 K N 3.125 123.647 120.400 0.204 0.000 2.625 70 K HA 0.264 4.584 4.320 -0.000 0.000 0.284 70 K C -1.610 175.011 176.600 0.035 0.000 0.984 70 K CA -0.685 55.638 56.287 0.059 0.000 0.865 70 K CB 1.299 33.707 32.500 -0.153 0.000 1.468 70 K HN 0.561 nan 8.250 nan 0.000 0.407 71 I N 3.218 123.760 120.570 -0.046 0.000 2.503 71 I HA 0.119 4.289 4.170 -0.000 0.000 0.277 71 I C -0.130 175.941 176.117 -0.077 0.000 1.078 71 I CA -0.600 60.684 61.300 -0.028 0.000 1.184 71 I CB 1.291 39.277 38.000 -0.024 0.000 1.353 71 I HN 0.520 nan 8.210 nan 0.000 0.490 72 S N 6.015 121.690 115.700 -0.041 0.000 2.489 72 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 72 S C 0.196 174.856 174.600 0.100 0.000 1.230 72 S CA -0.103 58.047 58.200 -0.083 0.000 1.053 72 S CB 0.063 63.276 63.200 0.021 0.000 0.955 72 S HN 0.416 nan 8.310 nan 0.000 0.488 73 F N 3.371 123.308 119.950 -0.023 0.000 2.446 73 F HA -0.216 4.311 4.527 -0.000 0.000 0.184 73 F C 1.761 177.558 175.800 -0.006 0.000 1.033 73 F CA 0.939 58.931 58.000 -0.013 0.000 0.845 73 F CB -1.716 37.280 39.000 -0.007 0.000 0.779 73 F HN 1.154 nan 8.300 nan 0.000 0.829 74 G N 0.084 108.965 108.800 0.134 0.000 2.353 74 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.258 74 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.258 74 G C 0.124 175.066 174.900 0.070 0.000 1.013 74 G CA 0.616 45.768 45.100 0.087 0.000 0.622 74 G HN 0.570 nan 8.290 nan 0.000 0.535 75 E N 0.687 120.940 120.200 0.088 0.000 2.191 75 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 75 E C 0.645 177.288 176.600 0.072 0.000 0.881 75 E CA -0.394 56.048 56.400 0.069 0.000 0.757 75 E CB 1.420 31.160 29.700 0.067 0.000 1.147 75 E HN 0.450 nan 8.360 nan 0.000 0.414 76 G N 1.552 110.386 108.800 0.056 0.000 2.391 76 G HA2 0.241 4.201 3.960 -0.000 0.000 0.234 76 G HA3 0.241 4.201 3.960 -0.000 0.000 0.234 76 G C -0.243 174.712 174.900 0.091 0.000 1.284 76 G CA -0.034 45.104 45.100 0.064 0.000 0.873 76 G HN 0.267 nan 8.290 nan 0.000 0.549 77 V N 2.266 122.268 119.914 0.146 0.000 2.760 77 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 77 V C -0.332 175.886 176.094 0.206 0.000 1.077 77 V CA -0.843 61.573 62.300 0.193 0.000 0.910 77 V CB 2.152 34.171 31.823 0.327 0.000 1.008 77 V HN 0.845 nan 8.190 nan 0.000 0.424 78 E N 3.296 123.513 120.200 0.029 0.000 2.165 78 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 78 E C -0.964 175.459 176.600 -0.295 0.000 0.889 78 E CA -0.870 55.491 56.400 -0.064 0.000 0.756 78 E CB 1.894 31.567 29.700 -0.045 0.000 1.131 78 E HN 0.384 nan 8.360 nan 0.000 0.411 79 R N 1.669 121.851 120.500 -0.530 0.000 2.668 79 R HA 0.568 4.908 4.340 -0.000 0.000 0.279 79 R C -1.061 174.831 176.300 -0.680 0.000 0.976 79 R CA -0.920 54.704 56.100 -0.794 0.000 0.978 79 R CB 1.971 31.516 30.300 -1.258 0.000 1.133 79 R HN 0.284 nan 8.270 nan 0.000 0.484 80 V N 4.190 123.595 119.914 -0.847 0.000 2.443 80 V HA 0.453 4.573 4.120 -0.000 0.000 0.293 80 V C -1.132 174.455 176.094 -0.845 0.000 1.021 80 V CA -0.536 61.377 62.300 -0.645 0.000 0.848 80 V CB 1.332 32.944 31.823 -0.351 0.000 0.998 80 V HN 0.516 nan 8.190 nan 0.000 0.424 81 F N 6.202 125.805 119.950 -0.579 0.000 2.482 81 F HA 0.546 5.073 4.527 0.000 0.000 0.331 81 F C -2.350 173.413 175.800 -0.062 0.000 1.115 81 F CA -2.563 55.173 58.000 -0.439 0.000 0.955 81 F CB 2.294 40.855 39.000 -0.733 0.000 1.136 81 F HN 0.289 nan 8.300 nan 0.000 0.452 82 P HA 0.118 nan 4.420 nan 0.000 0.280 82 P C 0.409 177.997 177.300 0.481 0.000 1.300 82 P CA -0.095 63.187 63.100 0.304 0.000 0.785 82 P CB 0.170 31.974 31.700 0.174 0.000 0.874 83 F N 2.851 122.974 119.950 0.289 0.000 2.323 83 F HA -0.195 4.332 4.527 0.000 0.000 0.301 83 F C 1.884 177.797 175.800 0.187 0.000 1.060 83 F CA 1.349 59.518 58.000 0.282 0.000 1.398 83 F CB -0.942 38.188 39.000 0.217 0.000 1.075 83 F HN 0.298 nan 8.300 nan 0.000 0.540 84 A N -1.425 121.599 122.820 0.340 0.000 2.564 84 A HA 0.228 4.548 4.320 -0.000 0.000 0.279 84 A C 0.967 178.658 177.584 0.178 0.000 1.232 84 A CA 0.012 52.184 52.037 0.224 0.000 0.950 84 A CB -0.399 18.717 19.000 0.193 0.000 1.138 84 A HN 0.032 nan 8.150 nan 0.000 0.526 85 S N 1.369 117.188 115.700 0.197 0.000 2.555 85 S HA 0.176 4.646 4.470 -0.000 0.000 0.293 85 S C -1.407 173.271 174.600 0.129 0.000 1.248 85 S CA -0.718 57.576 58.200 0.157 0.000 1.096 85 S CB 0.450 63.770 63.200 0.201 0.000 0.881 85 S HN 0.245 nan 8.310 nan 0.000 0.498 86 P HA -0.057 nan 4.420 nan 0.000 0.226 86 P C 1.046 178.390 177.300 0.074 0.000 1.146 86 P CA 0.360 63.509 63.100 0.081 0.000 0.773 86 P CB 0.141 31.881 31.700 0.067 0.000 0.772 87 L N -1.014 120.263 121.223 0.090 0.000 2.599 87 L HA 0.074 4.414 4.340 -0.000 0.000 0.230 87 L C 0.015 176.938 176.870 0.088 0.000 1.141 87 L CA 0.667 55.562 54.840 0.092 0.000 0.877 87 L CB -0.082 42.045 42.059 0.114 0.000 1.009 87 L HN -0.202 nan 8.230 nan 0.000 0.447 88 V N 0.102 120.061 119.914 0.074 0.000 2.357 88 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 88 V C 0.817 176.914 176.094 0.006 0.000 1.018 88 V CA -0.510 61.800 62.300 0.018 0.000 0.841 88 V CB 1.608 33.431 31.823 0.001 0.000 0.991 88 V HN 0.148 nan 8.190 nan 0.000 0.437 89 N N 2.519 121.212 118.700 -0.012 0.000 2.083 89 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 89 N C 0.471 175.967 175.510 -0.024 0.000 1.047 89 N CA 1.054 54.099 53.050 -0.009 0.000 0.845 89 N CB 0.282 38.764 38.487 -0.008 0.000 1.025 89 N HN 0.855 nan 8.380 nan 0.000 0.428 90 Q N -0.617 119.152 119.800 -0.051 0.000 2.386 90 Q HA 0.350 4.690 4.340 -0.000 0.000 0.274 90 Q C -1.712 174.226 176.000 -0.104 0.000 1.011 90 Q CA -0.684 55.080 55.803 -0.065 0.000 0.867 90 Q CB 1.425 30.136 28.738 -0.045 0.000 1.409 90 Q HN -0.118 nan 8.270 nan 0.000 0.395 91 V N 1.563 121.397 119.914 -0.134 0.000 2.834 91 V HA 0.815 4.935 4.120 -0.000 0.000 0.313 91 V C -0.014 175.993 176.094 -0.145 0.000 1.060 91 V CA 0.129 62.310 62.300 -0.198 0.000 0.989 91 V CB 1.697 33.320 31.823 -0.333 0.000 1.041 91 V HN 1.003 nan 8.190 nan 0.000 0.459 92 T N 1.301 115.758 114.554 -0.160 0.000 3.097 92 T HA 0.581 4.931 4.350 -0.000 0.000 0.332 92 T C -0.946 173.696 174.700 -0.097 0.000 1.269 92 T CA -0.544 61.499 62.100 -0.094 0.000 1.076 92 T CB 1.104 69.931 68.868 -0.068 0.000 1.209 92 T HN 0.190 nan 8.240 nan 0.000 0.474 93 I N 3.314 123.863 120.570 -0.036 0.000 3.060 93 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 93 I C 1.338 177.434 176.117 -0.036 0.000 1.190 93 I CA 0.023 61.309 61.300 -0.023 0.000 1.363 93 I CB 1.010 39.029 38.000 0.031 0.000 1.396 93 I HN 0.648 nan 8.210 nan 0.000 0.607 94 V N 1.321 121.215 119.914 -0.033 0.000 3.350 94 V HA 0.208 4.328 4.120 -0.000 0.000 0.246 94 V C -0.609 175.475 176.094 -0.017 0.000 1.363 94 V CA 0.436 62.718 62.300 -0.031 0.000 1.162 94 V CB 0.224 32.022 31.823 -0.042 0.000 0.947 94 V HN 0.973 nan 8.190 nan 0.000 0.454 95 E N -0.025 120.170 120.200 -0.008 0.000 2.749 95 E HA 0.196 4.546 4.350 -0.000 0.000 0.360 95 E C -0.605 176.002 176.600 0.012 0.000 1.037 95 E CA -0.560 55.840 56.400 0.001 0.000 0.684 95 E CB -0.131 29.567 29.700 -0.005 0.000 1.422 95 E HN 0.197 nan 8.360 nan 0.000 0.407 96 R N 1.728 122.241 120.500 0.022 0.000 2.466 96 R HA 0.134 4.474 4.340 -0.000 0.000 0.280 96 R C 0.509 176.827 176.300 0.030 0.000 0.926 96 R CA 1.408 57.528 56.100 0.033 0.000 1.127 96 R CB 0.311 30.628 30.300 0.029 0.000 0.871 96 R HN 0.581 nan 8.270 nan 0.000 0.421 97 G N 1.434 110.258 108.800 0.040 0.000 2.489 97 G HA2 0.395 4.355 3.960 -0.000 0.000 0.327 97 G HA3 0.395 4.355 3.960 -0.000 0.000 0.327 97 G C -1.121 173.804 174.900 0.041 0.000 1.189 97 G CA -0.554 44.569 45.100 0.038 0.000 0.962 97 G HN 0.302 nan 8.290 nan 0.000 0.486 98 K N 0.444 120.868 120.400 0.041 0.000 2.389 98 K HA 0.585 4.905 4.320 -0.000 0.000 0.261 98 K C -0.769 175.862 176.600 0.053 0.000 1.014 98 K CA -0.668 55.643 56.287 0.040 0.000 0.920 98 K CB 0.860 33.378 32.500 0.030 0.000 1.149 98 K HN 0.530 nan 8.250 nan 0.000 0.444 99 V N 4.393 124.342 119.914 0.058 0.000 3.119 99 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 99 V C -1.195 174.930 176.094 0.053 0.000 1.304 99 V CA -0.678 61.669 62.300 0.078 0.000 1.057 99 V CB 1.956 33.848 31.823 0.114 0.000 1.150 99 V HN 0.837 nan 8.190 nan 0.000 0.474 100 R N 1.411 121.941 120.500 0.050 0.000 2.522 100 R HA 0.432 4.772 4.340 -0.000 0.000 0.373 100 R C -0.686 175.625 176.300 0.018 0.000 1.062 100 R CA -0.435 55.679 56.100 0.023 0.000 1.167 100 R CB 0.372 30.674 30.300 0.002 0.000 1.378 100 R HN 0.763 nan 8.270 nan 0.000 0.662 101 R N -1.636 118.885 120.500 0.036 0.000 3.170 101 R HA 0.325 4.665 4.340 -0.000 0.000 0.257 101 R C -0.078 176.235 176.300 0.021 0.000 1.139 101 R CA -0.249 55.865 56.100 0.024 0.000 1.158 101 R CB 0.360 30.669 30.300 0.015 0.000 1.269 101 R HN 0.012 nan 8.270 nan 0.000 0.459 102 A N 1.904 124.726 122.820 0.004 0.000 2.287 102 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 102 A C 1.241 178.785 177.584 -0.066 0.000 1.184 102 A CA 2.027 54.059 52.037 -0.009 0.000 0.679 102 A CB -0.312 18.685 19.000 -0.004 0.000 0.802 102 A HN 0.698 nan 8.150 nan 0.000 0.493 103 K N -2.699 117.624 120.400 -0.128 0.000 2.324 103 K HA 0.560 4.880 4.320 -0.000 0.000 0.222 103 K C 0.909 177.290 176.600 -0.365 0.000 1.107 103 K CA 0.897 56.953 56.287 -0.385 0.000 0.873 103 K CB 0.116 32.210 32.500 -0.676 0.000 1.270 103 K HN 0.320 nan 8.250 nan 0.000 0.456 104 L N -1.556 119.595 121.223 -0.120 0.000 3.271 104 L HA -0.312 4.028 4.340 -0.000 0.000 0.429 104 L C 0.998 177.679 176.870 -0.314 0.000 0.724 104 L CA 0.595 55.304 54.840 -0.219 0.000 2.742 104 L CB -1.537 40.379 42.059 -0.239 0.000 0.986 104 L HN 0.097 nan 8.230 nan 0.000 0.656 105 Y N 0.382 120.676 120.300 -0.010 0.000 2.170 105 Y HA -0.383 4.167 4.550 0.000 0.000 0.274 105 Y C 2.645 178.522 175.900 -0.038 0.000 1.253 105 Y CA 2.437 60.533 58.100 -0.007 0.000 1.133 105 Y CB -1.734 36.765 38.460 0.066 0.000 0.941 105 Y HN 0.697 nan 8.280 nan 0.000 0.518 106 Y N -1.434 118.974 120.300 0.181 0.000 2.348 106 Y HA -0.185 4.364 4.550 -0.000 0.000 0.285 106 Y C 1.819 177.771 175.900 0.086 0.000 1.173 106 Y CA 1.072 59.237 58.100 0.109 0.000 1.263 106 Y CB -1.459 37.043 38.460 0.071 0.000 0.974 106 Y HN 0.131 nan 8.280 nan 0.000 0.547 107 L N 1.047 121.955 121.223 -0.526 0.000 2.456 107 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 107 L C 0.904 177.716 176.870 -0.097 0.000 1.148 107 L CA 0.557 55.185 54.840 -0.353 0.000 0.825 107 L CB -0.425 41.380 42.059 -0.424 0.000 0.937 107 L HN 0.239 nan 8.230 nan 0.000 0.450 108 R N 1.967 122.450 120.500 -0.027 0.000 3.268 108 R HA 0.287 4.627 4.340 -0.000 0.000 0.217 108 R C -0.591 175.726 176.300 0.028 0.000 1.568 108 R CA 0.189 56.297 56.100 0.012 0.000 1.322 108 R CB -0.201 30.114 30.300 0.025 0.000 1.280 108 R HN 0.353 nan 8.270 nan 0.000 0.667 109 E N 0.000 120.215 120.200 0.025 0.000 2.725 109 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 109 E CA 0.000 56.423 56.400 0.039 0.000 0.976 109 E CB 0.000 29.734 29.700 0.057 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440