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 3koz_1_G DATA FIRST_RESID 5 DATA SEQUENCE DDFQQRRAHL ANLSDEELQT RFWEMAEKIV DPLLDLGKKN TTPSIERSVL DATA SEQUENCE LRMGFSSLEA KAIVDKTMDR GLMGKGAGHI VYKIAKEKNI SVREAGLALS DATA SEQUENCE EGKYWDDAIQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.344 176.300 0.074 0.000 2.045 5 D CA 0.000 54.098 54.000 0.163 0.000 0.868 5 D CB 0.000 40.948 40.800 0.247 0.000 0.688 6 D N -0.448 119.979 120.400 0.045 0.000 4.583 6 D HA -0.347 4.293 4.640 0.000 0.000 0.265 6 D C 1.551 177.894 176.300 0.071 0.000 0.609 6 D CA 2.613 56.646 54.000 0.056 0.000 1.649 6 D CB -1.240 39.602 40.800 0.069 0.000 0.984 6 D HN 1.127 nan 8.370 nan 0.000 0.385 7 F N 1.814 121.768 119.950 0.006 0.000 2.141 7 F HA -0.244 4.283 4.527 0.000 0.000 0.300 7 F C 2.618 178.419 175.800 0.002 0.000 1.079 7 F CA 2.871 60.873 58.000 0.004 0.000 1.264 7 F CB -0.734 38.265 39.000 -0.003 0.000 1.011 7 F HN 0.160 nan 8.300 nan 0.000 0.487 8 Q N 0.359 119.988 119.800 -0.284 0.000 2.124 8 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 8 Q C 2.093 177.912 176.000 -0.301 0.000 0.977 8 Q CA 2.105 57.678 55.803 -0.384 0.000 0.850 8 Q CB -0.287 28.377 28.738 -0.123 0.000 0.901 8 Q HN 0.683 nan 8.270 nan 0.000 0.429 9 Q N -1.077 118.622 119.800 -0.170 0.000 2.398 9 Q HA 0.061 4.401 4.340 0.000 0.000 0.204 9 Q C 1.574 177.525 176.000 -0.081 0.000 0.932 9 Q CA 0.386 56.129 55.803 -0.100 0.000 0.916 9 Q CB 0.254 28.965 28.738 -0.046 0.000 1.024 9 Q HN 0.297 nan 8.270 nan 0.000 0.504 10 R N 1.115 121.547 120.500 -0.114 0.000 2.246 10 R HA 0.022 4.362 4.340 0.000 0.000 0.199 10 R C 1.796 178.072 176.300 -0.040 0.000 0.984 10 R CA 0.637 56.724 56.100 -0.022 0.000 1.015 10 R CB 0.083 30.399 30.300 0.026 0.000 0.930 10 R HN 0.228 nan 8.270 nan 0.000 0.475 11 R N -0.013 120.315 120.500 -0.286 0.000 2.334 11 R HA 0.323 4.663 4.340 0.000 0.000 0.216 11 R C 1.729 177.837 176.300 -0.320 0.000 0.905 11 R CA 0.613 56.483 56.100 -0.384 0.000 1.064 11 R CB 0.061 29.994 30.300 -0.612 0.000 1.046 11 R HN -0.057 nan 8.270 nan 0.000 0.508 12 A N 2.946 125.666 122.820 -0.167 0.000 1.903 12 A HA -0.260 4.060 4.320 0.000 0.000 0.219 12 A C 1.837 179.378 177.584 -0.072 0.000 1.191 12 A CA 1.772 53.754 52.037 -0.091 0.000 0.638 12 A CB -1.087 17.902 19.000 -0.019 0.000 0.823 12 A HN 0.749 nan 8.150 nan 0.000 0.451 13 H N -1.073 117.966 119.070 -0.052 0.000 2.562 13 H HA 0.243 4.799 4.556 0.000 0.000 0.272 13 H C 1.302 176.617 175.328 -0.020 0.000 1.019 13 H CA 0.960 56.991 56.048 -0.029 0.000 1.160 13 H CB -0.325 29.425 29.762 -0.020 0.000 1.334 13 H HN 0.479 nan 8.280 nan 0.000 0.611 14 L N -0.256 120.695 121.223 -0.453 0.000 2.609 14 L HA 0.253 4.593 4.340 0.000 0.000 0.230 14 L C 2.785 179.564 176.870 -0.152 0.000 1.064 14 L CA 0.565 55.209 54.840 -0.326 0.000 0.873 14 L CB -0.098 41.727 42.059 -0.390 0.000 1.139 14 L HN 0.259 nan 8.230 nan 0.000 0.490 15 A N 0.825 123.562 122.820 -0.138 0.000 1.971 15 A HA -0.299 4.021 4.320 0.000 0.000 0.222 15 A C 1.758 179.313 177.584 -0.048 0.000 1.182 15 A CA 2.486 54.473 52.037 -0.083 0.000 0.649 15 A CB -0.810 18.145 19.000 -0.076 0.000 0.818 15 A HN 0.585 nan 8.150 nan 0.000 0.458 16 N N -0.941 117.737 118.700 -0.037 0.000 2.336 16 N HA 0.254 4.994 4.740 0.000 0.000 0.189 16 N C -0.278 175.228 175.510 -0.007 0.000 1.113 16 N CA -0.434 52.606 53.050 -0.016 0.000 0.858 16 N CB 0.056 38.539 38.487 -0.007 0.000 0.970 16 N HN 0.415 nan 8.380 nan 0.000 0.471 17 L N 1.117 122.333 121.223 -0.011 0.000 2.452 17 L HA 0.138 4.478 4.340 0.000 0.000 0.267 17 L C 0.971 177.844 176.870 0.004 0.000 1.188 17 L CA -0.322 54.519 54.840 0.003 0.000 0.821 17 L CB 0.630 42.691 42.059 0.004 0.000 1.102 17 L HN 0.122 nan 8.230 nan 0.000 0.470 18 S N -0.629 115.079 115.700 0.013 0.000 2.693 18 S HA 0.165 4.635 4.470 0.000 0.000 0.276 18 S C 0.514 175.124 174.600 0.017 0.000 1.192 18 S CA -0.855 57.353 58.200 0.013 0.000 0.994 18 S CB 1.477 64.687 63.200 0.017 0.000 1.012 18 S HN 0.566 nan 8.310 nan 0.000 0.550 19 D N 1.115 121.524 120.400 0.015 0.000 2.149 19 D HA -0.106 4.534 4.640 0.000 0.000 0.198 19 D C 1.682 178.004 176.300 0.036 0.000 0.990 19 D CA 1.629 55.639 54.000 0.017 0.000 0.839 19 D CB -0.303 40.504 40.800 0.012 0.000 0.948 19 D HN 0.732 nan 8.370 nan 0.000 0.460 20 E N 0.889 121.113 120.200 0.040 0.000 2.106 20 E HA -0.110 4.240 4.350 0.000 0.000 0.192 20 E C 2.001 178.645 176.600 0.072 0.000 0.984 20 E CA 0.750 57.184 56.400 0.057 0.000 0.806 20 E CB -0.218 29.509 29.700 0.044 0.000 0.750 20 E HN 0.425 nan 8.360 nan 0.000 0.458 21 E N 0.264 120.498 120.200 0.057 0.000 2.072 21 E HA -0.143 4.207 4.350 0.000 0.000 0.191 21 E C 1.990 178.637 176.600 0.079 0.000 0.985 21 E CA 0.644 57.083 56.400 0.064 0.000 0.801 21 E CB -0.103 29.624 29.700 0.046 0.000 0.750 21 E HN 0.104 nan 8.360 nan 0.000 0.452 22 L N 1.509 122.770 121.223 0.062 0.000 2.056 22 L HA -0.217 4.123 4.340 0.000 0.000 0.207 22 L C 2.519 179.451 176.870 0.103 0.000 1.078 22 L CA 1.808 56.685 54.840 0.061 0.000 0.749 22 L CB -0.425 41.646 42.059 0.019 0.000 0.901 22 L HN 0.081 nan 8.230 nan 0.000 0.433 23 Q N -1.199 118.670 119.800 0.115 0.000 2.061 23 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 23 Q C 1.873 178.083 176.000 0.350 0.000 0.984 23 Q CA 2.652 58.587 55.803 0.219 0.000 0.846 23 Q CB -0.234 28.639 28.738 0.226 0.000 0.902 23 Q HN 0.551 nan 8.270 nan 0.000 0.421 24 T N 0.753 115.457 114.554 0.250 0.000 2.803 24 T HA -0.167 4.183 4.350 0.000 0.000 0.269 24 T C 1.721 176.560 174.700 0.232 0.000 1.052 24 T CA 1.347 63.592 62.100 0.242 0.000 1.136 24 T CB -0.207 68.748 68.868 0.144 0.000 0.864 24 T HN 0.290 nan 8.240 nan 0.000 0.467 25 R N -0.288 120.325 120.500 0.188 0.000 2.062 25 R HA -0.036 4.304 4.340 0.000 0.000 0.231 25 R C 2.230 178.617 176.300 0.144 0.000 1.136 25 R CA 1.258 57.446 56.100 0.146 0.000 0.948 25 R CB -0.559 29.817 30.300 0.126 0.000 0.845 25 R HN 0.374 nan 8.270 nan 0.000 0.430 26 F N 0.155 120.094 119.950 -0.018 0.000 2.063 26 F HA -0.317 4.210 4.527 0.000 0.000 0.298 26 F C 1.665 177.344 175.800 -0.202 0.000 1.105 26 F CA 2.036 59.938 58.000 -0.163 0.000 1.215 26 F CB -0.601 38.227 39.000 -0.287 0.000 0.972 26 F HN 0.118 nan 8.300 nan 0.000 0.483 27 W N 0.887 122.209 121.300 0.037 0.000 2.418 27 W HA -0.076 4.584 4.660 -0.000 0.000 0.292 27 W C 2.626 179.094 176.519 -0.084 0.000 1.213 27 W CA 1.167 58.466 57.345 -0.077 0.000 1.283 27 W CB -0.554 28.940 29.460 0.058 0.000 1.119 27 W HN 0.254 nan 8.180 nan 0.000 0.542 28 E N -0.187 120.124 120.200 0.184 0.000 2.150 28 E HA -0.206 4.144 4.350 0.000 0.000 0.193 28 E C 1.973 178.590 176.600 0.029 0.000 0.985 28 E CA 1.219 57.680 56.400 0.101 0.000 0.814 28 E CB -0.766 28.988 29.700 0.090 0.000 0.752 28 E HN 0.300 nan 8.360 nan 0.000 0.466 29 M N 0.840 120.428 119.600 -0.021 0.000 2.254 29 M HA -0.018 4.462 4.480 0.000 0.000 0.265 29 M C 2.481 178.703 176.300 -0.131 0.000 1.066 29 M CA 1.260 56.520 55.300 -0.068 0.000 1.123 29 M CB -0.155 32.402 32.600 -0.071 0.000 1.388 29 M HN 0.314 nan 8.290 nan 0.000 0.425 30 A N 0.296 122.973 122.820 -0.239 0.000 1.865 30 A HA -0.251 4.069 4.320 0.000 0.000 0.217 30 A C 1.943 179.487 177.584 -0.065 0.000 1.191 30 A CA 2.151 54.042 52.037 -0.243 0.000 0.623 30 A CB -0.849 17.912 19.000 -0.397 0.000 0.826 30 A HN 0.566 nan 8.150 nan 0.000 0.444 31 E N -0.388 119.820 120.200 0.014 0.000 2.077 31 E HA -0.241 4.109 4.350 0.000 0.000 0.193 31 E C 2.086 178.691 176.600 0.008 0.000 0.989 31 E CA 1.472 57.894 56.400 0.036 0.000 0.800 31 E CB -0.144 29.593 29.700 0.062 0.000 0.746 31 E HN 0.594 nan 8.360 nan 0.000 0.452 32 K N 0.253 120.652 120.400 -0.002 0.000 2.113 32 K HA -0.171 4.149 4.320 0.000 0.000 0.208 32 K C 2.081 178.672 176.600 -0.015 0.000 1.047 32 K CA 1.517 57.799 56.287 -0.007 0.000 0.928 32 K CB -0.100 32.394 32.500 -0.009 0.000 0.716 32 K HN 0.190 nan 8.250 nan 0.000 0.446 33 I N 0.179 120.731 120.570 -0.031 0.000 2.353 33 I HA -0.217 3.953 4.170 0.000 0.000 0.248 33 I C 1.996 178.100 176.117 -0.021 0.000 1.119 33 I CA 0.937 62.218 61.300 -0.032 0.000 1.417 33 I CB 0.055 38.022 38.000 -0.054 0.000 1.078 33 I HN 0.095 nan 8.210 nan 0.000 0.421 34 V N -3.369 116.536 119.914 -0.015 0.000 3.354 34 V HA -0.011 4.109 4.120 0.000 0.000 0.258 34 V C 1.770 177.864 176.094 0.001 0.000 1.159 34 V CA 0.829 63.126 62.300 -0.004 0.000 1.125 34 V CB -0.455 31.371 31.823 0.004 0.000 0.774 34 V HN 0.185 nan 8.190 nan 0.000 0.464 35 D N 1.886 122.287 120.400 0.002 0.000 2.106 35 D HA -0.091 4.549 4.640 0.000 0.000 0.191 35 D C -0.056 176.245 176.300 0.002 0.000 0.997 35 D CA 2.294 56.296 54.000 0.004 0.000 0.834 35 D CB -1.565 39.238 40.800 0.004 0.000 0.956 35 D HN 0.412 nan 8.370 nan 0.000 0.448 36 P HA -0.110 nan 4.420 nan 0.000 0.216 36 P C 1.658 178.958 177.300 -0.000 0.000 1.150 36 P CA 0.913 64.013 63.100 -0.001 0.000 0.843 36 P CB -0.038 31.660 31.700 -0.003 0.000 0.787 37 L N -1.794 119.429 121.223 0.000 0.000 2.044 37 L HA -0.095 4.245 4.340 0.000 0.000 0.205 37 L C 2.516 179.388 176.870 0.003 0.000 1.075 37 L CA 1.027 55.868 54.840 0.001 0.000 0.747 37 L CB -1.097 40.963 42.059 0.001 0.000 0.903 37 L HN -0.070 nan 8.230 nan 0.000 0.435 38 L N 0.011 121.236 121.223 0.004 0.000 2.051 38 L HA -0.310 4.030 4.340 0.000 0.000 0.214 38 L C 2.147 179.019 176.870 0.003 0.000 1.076 38 L CA 1.558 56.401 54.840 0.004 0.000 0.758 38 L CB -0.576 41.486 42.059 0.005 0.000 0.890 38 L HN 0.320 nan 8.230 nan 0.000 0.433 39 D N -0.183 120.218 120.400 0.002 0.000 2.097 39 D HA -0.156 4.484 4.640 0.000 0.000 0.195 39 D C 2.373 178.674 176.300 0.002 0.000 0.989 39 D CA 0.891 54.892 54.000 0.001 0.000 0.827 39 D CB -0.061 40.740 40.800 0.001 0.000 0.966 39 D HN 0.150 nan 8.370 nan 0.000 0.456 40 L N -0.005 121.219 121.223 0.002 0.000 2.089 40 L HA -0.175 4.165 4.340 0.000 0.000 0.213 40 L C 2.465 179.337 176.870 0.003 0.000 1.079 40 L CA 1.466 56.307 54.840 0.002 0.000 0.758 40 L CB -0.855 41.206 42.059 0.002 0.000 0.891 40 L HN 0.188 nan 8.230 nan 0.000 0.433 41 G N -0.060 108.742 108.800 0.003 0.000 2.418 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 41 G C 1.685 176.586 174.900 0.002 0.000 1.158 41 G CA 0.622 45.724 45.100 0.003 0.000 0.771 41 G HN 0.306 nan 8.290 nan 0.000 0.545 42 K N 0.231 120.631 120.400 0.001 0.000 2.097 42 K HA 0.002 4.322 4.320 0.000 0.000 0.206 42 K C 2.093 178.692 176.600 -0.001 0.000 1.049 42 K CA 1.106 57.392 56.287 -0.001 0.000 0.933 42 K CB -0.014 32.485 32.500 -0.002 0.000 0.717 42 K HN 0.205 nan 8.250 nan 0.000 0.442 43 K N -0.037 120.363 120.400 0.001 0.000 2.358 43 K HA 0.147 4.467 4.320 0.000 0.000 0.197 43 K C -0.173 176.431 176.600 0.005 0.000 1.025 43 K CA 0.015 56.303 56.287 0.003 0.000 1.104 43 K CB 0.409 32.911 32.500 0.003 0.000 0.855 43 K HN 0.112 nan 8.250 nan 0.000 0.531 44 N N -0.049 118.654 118.700 0.006 0.000 2.525 44 N HA 0.211 4.951 4.740 0.000 0.000 0.270 44 N C -1.202 174.314 175.510 0.009 0.000 1.321 44 N CA -0.347 52.707 53.050 0.008 0.000 0.797 44 N CB 2.445 40.936 38.487 0.007 0.000 1.529 44 N HN -0.160 nan 8.380 nan 0.000 0.491 45 T N -0.944 113.618 114.554 0.013 0.000 2.838 45 T HA 0.743 5.093 4.350 0.000 0.000 0.292 45 T C -1.049 173.659 174.700 0.014 0.000 1.113 45 T CA -0.265 61.844 62.100 0.015 0.000 1.008 45 T CB 1.515 70.395 68.868 0.021 0.000 1.259 45 T HN 0.686 nan 8.240 nan 0.000 0.520 46 T N -0.237 114.326 114.554 0.015 0.000 2.843 46 T HA 0.580 4.930 4.350 0.000 0.000 0.302 46 T C -2.384 172.325 174.700 0.015 0.000 1.232 46 T CA -1.456 60.651 62.100 0.013 0.000 1.009 46 T CB 1.189 70.063 68.868 0.010 0.000 1.254 46 T HN 0.293 nan 8.240 nan 0.000 0.504 47 P HA -0.182 nan 4.420 nan 0.000 0.216 47 P C 1.908 179.217 177.300 0.016 0.000 1.153 47 P CA 2.057 65.164 63.100 0.012 0.000 0.858 47 P CB -0.088 31.615 31.700 0.005 0.000 0.789 48 S N -1.107 114.602 115.700 0.015 0.000 2.371 48 S HA -0.104 4.367 4.470 0.000 0.000 0.224 48 S C 2.011 176.624 174.600 0.022 0.000 1.029 48 S CA 0.987 59.198 58.200 0.018 0.000 0.978 48 S CB -1.608 61.600 63.200 0.015 0.000 0.833 48 S HN 0.055 nan 8.310 nan 0.000 0.466 49 I N 1.747 122.329 120.570 0.020 0.000 2.286 49 I HA -0.132 4.038 4.170 0.000 0.000 0.248 49 I C 2.884 179.019 176.117 0.029 0.000 1.115 49 I CA 1.369 62.682 61.300 0.022 0.000 1.392 49 I CB -0.417 37.594 38.000 0.018 0.000 1.065 49 I HN 0.297 nan 8.210 nan 0.000 0.418 50 E N 1.020 121.239 120.200 0.031 0.000 2.028 50 E HA -0.155 4.195 4.350 0.000 0.000 0.191 50 E C 2.246 178.872 176.600 0.043 0.000 0.988 50 E CA 1.030 57.453 56.400 0.040 0.000 0.799 50 E CB -0.368 29.356 29.700 0.041 0.000 0.755 50 E HN 0.415 nan 8.360 nan 0.000 0.447 51 R N 0.876 121.398 120.500 0.036 0.000 2.133 51 R HA -0.148 4.192 4.340 0.000 0.000 0.247 51 R C 2.515 178.848 176.300 0.055 0.000 1.151 51 R CA 1.793 57.917 56.100 0.040 0.000 0.971 51 R CB -0.399 29.920 30.300 0.032 0.000 0.866 51 R HN 0.205 nan 8.270 nan 0.000 0.447 52 S N -0.207 115.521 115.700 0.047 0.000 2.428 52 S HA -0.034 4.436 4.470 0.000 0.000 0.230 52 S C 2.069 176.705 174.600 0.059 0.000 1.014 52 S CA 0.787 59.016 58.200 0.049 0.000 0.957 52 S CB -0.175 63.046 63.200 0.035 0.000 0.784 52 S HN 0.047 nan 8.310 nan 0.000 0.499 53 V N 2.346 122.297 119.914 0.062 0.000 2.295 53 V HA -0.113 4.007 4.120 0.000 0.000 0.246 53 V C 2.548 178.714 176.094 0.121 0.000 1.049 53 V CA 1.843 64.187 62.300 0.074 0.000 1.024 53 V CB -0.827 31.036 31.823 0.066 0.000 0.648 53 V HN 0.475 nan 8.190 nan 0.000 0.447 54 L N -0.806 120.502 121.223 0.142 0.000 2.046 54 L HA -0.191 4.149 4.340 0.000 0.000 0.208 54 L C 2.419 179.467 176.870 0.297 0.000 1.077 54 L CA 1.395 56.391 54.840 0.260 0.000 0.747 54 L CB -0.689 41.443 42.059 0.122 0.000 0.896 54 L HN 0.280 nan 8.230 nan 0.000 0.432 55 L N -0.346 120.981 121.223 0.172 0.000 2.013 55 L HA -0.248 4.092 4.340 0.000 0.000 0.212 55 L C 2.695 179.623 176.870 0.096 0.000 1.073 55 L CA 1.480 56.397 54.840 0.129 0.000 0.753 55 L CB -0.503 41.606 42.059 0.082 0.000 0.890 55 L HN 0.203 nan 8.230 nan 0.000 0.432 56 R N -0.857 119.693 120.500 0.083 0.000 2.328 56 R HA -0.044 4.296 4.340 0.000 0.000 0.207 56 R C 1.939 178.263 176.300 0.039 0.000 1.056 56 R CA 0.758 56.888 56.100 0.050 0.000 1.016 56 R CB -0.063 30.263 30.300 0.042 0.000 0.872 56 R HN 0.438 nan 8.270 nan 0.000 0.471 57 M N -2.030 117.611 119.600 0.069 0.000 2.461 57 M HA 0.160 4.640 4.480 0.000 0.000 0.255 57 M C 0.824 177.009 176.300 -0.192 0.000 1.137 57 M CA 0.636 55.944 55.300 0.014 0.000 1.086 57 M CB 1.388 34.094 32.600 0.176 0.000 1.356 57 M HN 0.373 nan 8.290 nan 0.000 0.487 58 G N -0.030 108.653 108.800 -0.195 0.000 2.370 58 G HA2 -0.120 3.840 3.960 0.000 0.000 0.174 58 G HA3 -0.120 3.840 3.960 0.000 0.000 0.174 58 G C -0.213 174.505 174.900 -0.302 0.000 1.002 58 G CA -0.753 44.179 45.100 -0.279 0.000 0.730 58 G HN 0.232 nan 8.290 nan 0.000 0.497 59 F N 2.282 122.248 119.950 0.028 0.000 2.370 59 F HA 0.707 5.234 4.527 0.000 0.000 0.319 59 F C 1.257 177.073 175.800 0.026 0.000 1.129 59 F CA -0.056 57.961 58.000 0.029 0.000 1.109 59 F CB 1.355 40.377 39.000 0.036 0.000 1.262 59 F HN 0.188 nan 8.300 nan 0.000 0.534 60 S N -0.371 115.467 115.700 0.231 0.000 2.713 60 S HA 0.260 4.730 4.470 0.000 0.000 0.277 60 S C 1.191 175.858 174.600 0.112 0.000 1.168 60 S CA 0.009 58.286 58.200 0.128 0.000 0.994 60 S CB 1.151 64.409 63.200 0.097 0.000 1.054 60 S HN 0.737 nan 8.310 nan 0.000 0.555 61 S N 0.623 116.367 115.700 0.074 0.000 2.371 61 S HA -0.027 4.443 4.470 0.000 0.000 0.224 61 S C 1.902 176.531 174.600 0.049 0.000 1.029 61 S CA 0.789 59.023 58.200 0.057 0.000 0.978 61 S CB -1.099 62.126 63.200 0.042 0.000 0.833 61 S HN 0.658 nan 8.310 nan 0.000 0.466 62 L N 1.061 122.312 121.223 0.047 0.000 2.056 62 L HA -0.062 4.278 4.340 0.000 0.000 0.207 62 L C 2.951 179.844 176.870 0.038 0.000 1.078 62 L CA 1.758 56.620 54.840 0.037 0.000 0.749 62 L CB -0.567 41.513 42.059 0.035 0.000 0.901 62 L HN 0.421 nan 8.230 nan 0.000 0.433 63 E N 0.052 120.286 120.200 0.057 0.000 2.047 63 E HA -0.208 4.142 4.350 0.000 0.000 0.191 63 E C 2.311 178.914 176.600 0.005 0.000 0.987 63 E CA 1.143 57.573 56.400 0.049 0.000 0.799 63 E CB -0.206 29.566 29.700 0.119 0.000 0.752 63 E HN 0.481 nan 8.360 nan 0.000 0.449 64 A N 1.980 124.817 122.820 0.028 0.000 1.883 64 A HA -0.284 4.036 4.320 0.000 0.000 0.217 64 A C 2.096 179.679 177.584 -0.002 0.000 1.186 64 A CA 1.872 53.909 52.037 -0.000 0.000 0.624 64 A CB -0.516 18.514 19.000 0.050 0.000 0.822 64 A HN 0.107 nan 8.150 nan 0.000 0.444 65 K N -0.261 120.146 120.400 0.013 0.000 2.032 65 K HA -0.164 4.156 4.320 0.000 0.000 0.209 65 K C 2.162 178.764 176.600 0.003 0.000 1.048 65 K CA 1.517 57.809 56.287 0.009 0.000 0.927 65 K CB -0.396 32.110 32.500 0.011 0.000 0.712 65 K HN 0.361 nan 8.250 nan 0.000 0.441 66 A N 1.451 124.275 122.820 0.007 0.000 1.902 66 A HA -0.130 4.190 4.320 0.000 0.000 0.217 66 A C 2.142 179.747 177.584 0.035 0.000 1.181 66 A CA 1.526 53.571 52.037 0.013 0.000 0.623 66 A CB -0.549 18.465 19.000 0.022 0.000 0.818 66 A HN 0.385 nan 8.150 nan 0.000 0.443 67 I N -0.376 120.215 120.570 0.034 0.000 2.286 67 I HA -0.211 3.959 4.170 0.000 0.000 0.248 67 I C 2.239 178.426 176.117 0.118 0.000 1.115 67 I CA 1.139 62.499 61.300 0.102 0.000 1.392 67 I CB -0.181 37.786 38.000 -0.055 0.000 1.065 67 I HN 0.169 nan 8.210 nan 0.000 0.418 68 V N 0.193 120.130 119.914 0.039 0.000 2.488 68 V HA -0.223 3.898 4.120 0.000 0.000 0.246 68 V C 1.989 178.071 176.094 -0.020 0.000 1.046 68 V CA 1.616 63.931 62.300 0.024 0.000 1.053 68 V CB -0.616 31.216 31.823 0.015 0.000 0.679 68 V HN 0.335 nan 8.190 nan 0.000 0.458 69 D N 0.566 120.946 120.400 -0.033 0.000 2.158 69 D HA -0.158 4.482 4.640 0.000 0.000 0.197 69 D C 2.197 178.407 176.300 -0.149 0.000 0.995 69 D CA 1.302 55.260 54.000 -0.070 0.000 0.846 69 D CB -0.120 40.648 40.800 -0.053 0.000 0.941 69 D HN 0.446 nan 8.370 nan 0.000 0.456 70 K N -0.523 119.753 120.400 -0.207 0.000 2.314 70 K HA 0.064 4.384 4.320 0.000 0.000 0.198 70 K C 1.809 177.970 176.600 -0.732 0.000 1.045 70 K CA 0.529 56.504 56.287 -0.521 0.000 0.988 70 K CB 0.211 32.320 32.500 -0.653 0.000 0.783 70 K HN 0.030 nan 8.250 nan 0.000 0.484 71 T N 1.560 115.913 114.554 -0.335 0.000 2.951 71 T HA 0.012 4.362 4.350 0.000 0.000 0.268 71 T C 1.763 176.392 174.700 -0.118 0.000 1.073 71 T CA 0.938 62.957 62.100 -0.134 0.000 1.134 71 T CB 0.020 68.951 68.868 0.104 0.000 0.884 71 T HN 0.152 nan 8.240 nan 0.000 0.479 72 M N 0.575 120.099 119.600 -0.125 0.000 2.435 72 M HA 0.047 4.527 4.480 0.000 0.000 0.265 72 M C 1.662 177.892 176.300 -0.116 0.000 1.104 72 M CA 0.834 56.081 55.300 -0.087 0.000 1.140 72 M CB -0.073 32.490 32.600 -0.063 0.000 1.372 72 M HN 0.033 nan 8.290 nan 0.000 0.456 73 D N 0.714 121.005 120.400 -0.183 0.000 2.310 73 D HA -0.071 4.569 4.640 0.000 0.000 0.212 73 D C 1.231 177.424 176.300 -0.180 0.000 0.965 73 D CA 0.892 54.779 54.000 -0.188 0.000 0.879 73 D CB 0.217 40.865 40.800 -0.253 0.000 0.921 73 D HN 0.300 nan 8.370 nan 0.000 0.510 74 R N -0.692 119.695 120.500 -0.188 0.000 2.577 74 R HA 0.213 4.553 4.340 0.000 0.000 0.344 74 R C 1.200 177.473 176.300 -0.044 0.000 1.037 74 R CA 0.125 56.154 56.100 -0.117 0.000 1.102 74 R CB 0.317 30.543 30.300 -0.123 0.000 1.313 74 R HN -0.033 nan 8.270 nan 0.000 0.561 75 G N 1.769 110.543 108.800 -0.044 0.000 2.309 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.286 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.286 75 G C 0.681 175.589 174.900 0.013 0.000 1.002 75 G CA 0.312 45.404 45.100 -0.013 0.000 0.786 75 G HN 0.256 nan 8.290 nan 0.000 0.511 76 L N -0.161 121.076 121.223 0.024 0.000 2.492 76 L HA 0.288 4.628 4.340 0.000 0.000 0.223 76 L C 2.829 179.744 176.870 0.075 0.000 1.132 76 L CA 0.953 55.834 54.840 0.069 0.000 0.850 76 L CB -0.559 41.579 42.059 0.131 0.000 0.966 76 L HN 0.314 nan 8.230 nan 0.000 0.454 77 M N -0.479 119.152 119.600 0.051 0.000 2.116 77 M HA -0.229 4.251 4.480 0.000 0.000 0.255 77 M C 2.203 178.541 176.300 0.062 0.000 1.075 77 M CA 1.815 57.147 55.300 0.054 0.000 1.087 77 M CB -1.944 30.674 32.600 0.030 0.000 1.340 77 M HN 0.371 nan 8.290 nan 0.000 0.402 78 G N 0.288 109.120 108.800 0.053 0.000 2.549 78 G HA2 -0.234 3.726 3.960 0.000 0.000 0.222 78 G HA3 -0.234 3.726 3.960 0.000 0.000 0.222 78 G C 1.740 176.688 174.900 0.080 0.000 1.100 78 G CA 0.886 46.018 45.100 0.055 0.000 0.739 78 G HN 0.436 nan 8.290 nan 0.000 0.577 79 K N -0.264 120.201 120.400 0.109 0.000 2.244 79 K HA 0.242 4.562 4.320 0.000 0.000 0.200 79 K C 1.050 177.783 176.600 0.221 0.000 1.052 79 K CA 0.781 57.175 56.287 0.179 0.000 0.980 79 K CB 0.403 32.998 32.500 0.157 0.000 0.838 79 K HN 0.481 nan 8.250 nan 0.000 0.481 80 G N 0.965 109.861 108.800 0.159 0.000 3.435 80 G HA2 0.034 3.994 3.960 0.000 0.000 0.683 80 G HA3 0.034 3.994 3.960 0.000 0.000 0.683 80 G C 0.540 175.537 174.900 0.161 0.000 1.189 80 G CA -0.208 44.979 45.100 0.144 0.000 1.069 80 G HN 0.165 nan 8.290 nan 0.000 0.508 81 A N 1.298 124.190 122.820 0.122 0.000 1.986 81 A HA 0.178 4.498 4.320 0.000 0.000 0.220 81 A C 2.772 180.418 177.584 0.103 0.000 1.171 81 A CA 2.845 54.951 52.037 0.116 0.000 0.640 81 A CB -0.627 18.425 19.000 0.087 0.000 0.811 81 A HN 2.224 nan 8.150 nan 0.000 0.451 82 G N -1.618 107.253 108.800 0.119 0.000 2.421 82 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 82 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 82 G C 1.488 176.514 174.900 0.211 0.000 1.171 82 G CA 1.169 46.358 45.100 0.149 0.000 0.775 82 G HN 0.783 nan 8.290 nan 0.000 0.543 83 H N 0.233 119.349 119.070 0.076 0.000 2.265 83 H HA -0.151 4.405 4.556 0.000 0.000 0.293 83 H C 2.664 178.071 175.328 0.132 0.000 1.089 83 H CA 1.390 57.496 56.048 0.096 0.000 1.244 83 H CB 0.021 29.821 29.762 0.064 0.000 1.355 83 H HN 0.180 nan 8.280 nan 0.000 0.485 84 I N 0.568 121.188 120.570 0.084 0.000 2.074 84 I HA -0.316 3.854 4.170 0.000 0.000 0.238 84 I C 2.734 178.829 176.117 -0.035 0.000 1.037 84 I CA 1.215 62.492 61.300 -0.038 0.000 1.301 84 I CB -1.381 36.612 38.000 -0.012 0.000 1.016 84 I HN 0.239 nan 8.210 nan 0.000 0.400 85 V N 0.361 120.285 119.914 0.017 0.000 2.324 85 V HA -0.335 3.785 4.120 0.000 0.000 0.250 85 V C 2.338 178.499 176.094 0.111 0.000 1.060 85 V CA 2.174 64.501 62.300 0.045 0.000 1.042 85 V CB -1.000 30.896 31.823 0.121 0.000 0.650 85 V HN 0.362 nan 8.190 nan 0.000 0.450 86 Y N 1.853 122.187 120.300 0.057 0.000 2.034 86 Y HA -0.285 4.265 4.550 0.000 0.000 0.269 86 Y C 2.636 178.540 175.900 0.006 0.000 1.125 86 Y CA 2.977 61.115 58.100 0.064 0.000 1.097 86 Y CB -0.995 37.544 38.460 0.131 0.000 0.978 86 Y HN 0.146 nan 8.280 nan 0.000 0.480 87 K N 0.754 121.168 120.400 0.024 0.000 2.144 87 K HA -0.223 4.097 4.320 0.000 0.000 0.209 87 K C 1.879 178.365 176.600 -0.190 0.000 1.047 87 K CA 2.242 58.449 56.287 -0.133 0.000 0.927 87 K CB -1.541 30.877 32.500 -0.137 0.000 0.716 87 K HN 0.545 nan 8.250 nan 0.000 0.454 88 I N 0.399 120.876 120.570 -0.156 0.000 2.394 88 I HA -0.123 4.047 4.170 0.000 0.000 0.251 88 I C 2.794 178.793 176.117 -0.197 0.000 1.136 88 I CA 1.516 62.704 61.300 -0.187 0.000 1.425 88 I CB -1.117 36.787 38.000 -0.161 0.000 1.079 88 I HN 0.478 nan 8.210 nan 0.000 0.425 89 A N 0.222 122.943 122.820 -0.164 0.000 1.903 89 A HA -0.080 4.240 4.320 0.000 0.000 0.213 89 A C 2.145 179.605 177.584 -0.207 0.000 1.185 89 A CA 0.660 52.607 52.037 -0.149 0.000 0.628 89 A CB -0.231 18.719 19.000 -0.083 0.000 0.830 89 A HN 0.177 nan 8.150 nan 0.000 0.446 90 K N 0.072 120.281 120.400 -0.318 0.000 2.442 90 K HA -0.055 4.265 4.320 0.000 0.000 0.198 90 K C 1.286 177.762 176.600 -0.208 0.000 1.042 90 K CA 0.723 56.828 56.287 -0.304 0.000 0.958 90 K CB 0.054 32.267 32.500 -0.478 0.000 0.766 90 K HN 0.474 nan 8.250 nan 0.000 0.474 91 E N 0.449 120.526 120.200 -0.205 0.000 2.099 91 E HA -0.011 4.339 4.350 0.000 0.000 0.191 91 E C 1.371 177.866 176.600 -0.176 0.000 0.962 91 E CA 0.676 56.971 56.400 -0.176 0.000 0.826 91 E CB 0.259 29.846 29.700 -0.188 0.000 0.788 91 E HN 0.055 nan 8.360 nan 0.000 0.461 92 K N 0.949 121.221 120.400 -0.214 0.000 2.444 92 K HA 0.035 4.355 4.320 0.000 0.000 0.193 92 K C 0.002 176.522 176.600 -0.133 0.000 1.024 92 K CA -0.158 56.004 56.287 -0.208 0.000 1.077 92 K CB -0.404 31.899 32.500 -0.327 0.000 0.833 92 K HN 0.085 nan 8.250 nan 0.000 0.517 93 N N 1.199 119.827 118.700 -0.120 0.000 2.681 93 N HA -0.177 4.563 4.740 0.000 0.000 0.259 93 N C -0.803 174.668 175.510 -0.065 0.000 1.066 93 N CA 0.533 53.532 53.050 -0.085 0.000 0.717 93 N CB -1.197 37.250 38.487 -0.066 0.000 0.885 93 N HN 0.465 nan 8.380 nan 0.000 0.547 94 I N -3.369 117.162 120.570 -0.066 0.000 3.279 94 I HA 0.597 4.767 4.170 0.000 0.000 0.315 94 I C 0.236 176.341 176.117 -0.020 0.000 1.187 94 I CA -1.117 60.166 61.300 -0.030 0.000 0.953 94 I CB 1.845 39.843 38.000 -0.003 0.000 1.279 94 I HN 0.168 nan 8.210 nan 0.000 0.465 95 S N 1.422 117.123 115.700 0.002 0.000 2.564 95 S HA 0.207 4.677 4.470 0.000 0.000 0.278 95 S C 1.070 175.683 174.600 0.023 0.000 1.333 95 S CA -0.567 57.634 58.200 0.002 0.000 1.048 95 S CB 1.482 64.682 63.200 -0.001 0.000 0.900 95 S HN 0.539 nan 8.310 nan 0.000 0.505 96 V N 3.626 123.549 119.914 0.016 0.000 2.317 96 V HA -0.246 3.874 4.120 0.000 0.000 0.251 96 V C 2.930 179.075 176.094 0.086 0.000 1.065 96 V CA 2.381 64.716 62.300 0.058 0.000 1.049 96 V CB -1.062 30.775 31.823 0.024 0.000 0.651 96 V HN 0.896 nan 8.190 nan 0.000 0.450 97 R N -0.673 119.807 120.500 -0.034 0.000 2.073 97 R HA -0.108 4.232 4.340 0.000 0.000 0.229 97 R C 2.459 178.855 176.300 0.160 0.000 1.120 97 R CA 1.197 57.278 56.100 -0.032 0.000 0.967 97 R CB -0.186 30.041 30.300 -0.120 0.000 0.862 97 R HN 0.517 nan 8.270 nan 0.000 0.436 98 E N 0.390 120.649 120.200 0.098 0.000 2.110 98 E HA -0.143 4.207 4.350 0.000 0.000 0.193 98 E C 1.848 178.531 176.600 0.138 0.000 0.988 98 E CA 1.180 57.641 56.400 0.102 0.000 0.804 98 E CB -0.200 29.542 29.700 0.069 0.000 0.745 98 E HN 0.309 nan 8.360 nan 0.000 0.458 99 A N 1.291 124.203 122.820 0.153 0.000 1.828 99 A HA -0.110 4.210 4.320 0.000 0.000 0.215 99 A C 2.525 180.187 177.584 0.130 0.000 1.203 99 A CA 2.236 54.368 52.037 0.159 0.000 0.614 99 A CB -1.423 17.638 19.000 0.101 0.000 0.844 99 A HN 0.334 nan 8.150 nan 0.000 0.445 100 G N -0.195 108.746 108.800 0.236 0.000 2.599 100 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 100 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 100 G C 1.471 176.368 174.900 -0.004 0.000 1.193 100 G CA 1.501 46.616 45.100 0.025 0.000 0.778 100 G HN 0.403 nan 8.290 nan 0.000 0.589 101 L N 1.564 122.925 121.223 0.230 0.000 1.978 101 L HA -0.138 4.202 4.340 0.000 0.000 0.218 101 L C 3.288 180.165 176.870 0.011 0.000 1.075 101 L CA 2.359 57.275 54.840 0.127 0.000 0.767 101 L CB -1.209 40.936 42.059 0.143 0.000 0.890 101 L HN 0.332 nan 8.230 nan 0.000 0.434 102 A N -1.008 121.797 122.820 -0.026 0.000 1.892 102 A HA -0.245 4.075 4.320 0.000 0.000 0.218 102 A C 2.307 179.776 177.584 -0.192 0.000 1.188 102 A CA 2.196 54.130 52.037 -0.171 0.000 0.631 102 A CB -0.984 17.821 19.000 -0.325 0.000 0.822 102 A HN 0.487 nan 8.150 nan 0.000 0.447 103 L N 0.382 121.490 121.223 -0.192 0.000 2.127 103 L HA -0.201 4.139 4.340 0.000 0.000 0.211 103 L C 2.948 179.884 176.870 0.110 0.000 1.089 103 L CA 1.585 56.281 54.840 -0.240 0.000 0.757 103 L CB -0.405 41.369 42.059 -0.474 0.000 0.899 103 L HN 0.623 nan 8.230 nan 0.000 0.434 104 S N -0.311 115.411 115.700 0.037 0.000 2.419 104 S HA -0.181 4.289 4.470 0.000 0.000 0.233 104 S C 1.226 175.881 174.600 0.091 0.000 1.016 104 S CA 0.999 59.244 58.200 0.075 0.000 0.974 104 S CB -0.259 62.951 63.200 0.017 0.000 0.786 104 S HN 0.537 nan 8.310 nan 0.000 0.492 105 E N 0.795 121.032 120.200 0.062 0.000 2.542 105 E HA 0.425 4.775 4.350 0.000 0.000 0.224 105 E C 0.679 177.329 176.600 0.082 0.000 1.110 105 E CA -0.036 56.392 56.400 0.047 0.000 1.350 105 E CB 0.010 29.709 29.700 -0.002 0.000 1.302 105 E HN 0.555 nan 8.360 nan 0.000 0.435 106 G N 2.193 111.134 108.800 0.235 0.000 2.321 106 G HA2 -0.374 3.586 3.960 0.000 0.000 0.287 106 G HA3 -0.374 3.586 3.960 0.000 0.000 0.287 106 G C 0.202 175.281 174.900 0.299 0.000 1.018 106 G CA 0.963 46.281 45.100 0.363 0.000 0.855 106 G HN 0.302 nan 8.290 nan 0.000 0.507 107 K N -1.093 119.334 120.400 0.045 0.000 2.123 107 K HA 0.531 4.851 4.320 0.000 0.000 0.248 107 K C 1.044 177.471 176.600 -0.289 0.000 0.969 107 K CA -1.008 55.154 56.287 -0.207 0.000 0.882 107 K CB 0.583 32.753 32.500 -0.549 0.000 1.080 107 K HN 0.311 nan 8.250 nan 0.000 0.441 108 Y N -1.239 118.989 120.300 -0.120 0.000 4.753 108 Y HA -0.255 4.295 4.550 0.000 0.000 0.232 108 Y C 0.320 176.071 175.900 -0.248 0.000 1.029 108 Y CA 0.743 58.723 58.100 -0.199 0.000 1.996 108 Y CB -2.733 35.561 38.460 -0.277 0.000 1.602 108 Y HN 0.731 nan 8.280 nan 0.000 0.621 109 W N 0.234 121.598 121.300 0.107 0.000 2.436 109 W HA 0.041 4.701 4.660 0.000 0.000 0.284 109 W C 2.337 178.882 176.519 0.043 0.000 1.225 109 W CA 1.903 59.280 57.345 0.054 0.000 1.271 109 W CB -0.787 28.685 29.460 0.021 0.000 1.114 109 W HN 0.359 nan 8.180 nan 0.000 0.559 110 D N 0.648 121.194 120.400 0.243 0.000 2.133 110 D HA -0.245 4.395 4.640 0.000 0.000 0.192 110 D C 1.438 177.795 176.300 0.096 0.000 1.001 110 D CA 2.111 56.198 54.000 0.145 0.000 0.844 110 D CB -0.814 40.056 40.800 0.115 0.000 0.944 110 D HN 0.203 nan 8.370 nan 0.000 0.447 111 D N -0.064 120.378 120.400 0.071 0.000 2.117 111 D HA 0.006 4.646 4.640 0.000 0.000 0.198 111 D C 2.690 178.986 176.300 -0.006 0.000 0.982 111 D CA 1.364 55.364 54.000 0.000 0.000 0.828 111 D CB -0.328 40.427 40.800 -0.075 0.000 0.967 111 D HN 0.470 nan 8.370 nan 0.000 0.464 112 A N 1.504 124.330 122.820 0.011 0.000 1.883 112 A HA -0.177 4.143 4.320 0.000 0.000 0.217 112 A C 2.305 179.926 177.584 0.062 0.000 1.186 112 A CA 0.958 53.005 52.037 0.017 0.000 0.624 112 A CB -0.911 18.127 19.000 0.063 0.000 0.822 112 A HN 0.194 nan 8.150 nan 0.000 0.444 113 I N -0.446 120.187 120.570 0.104 0.000 2.800 113 I HA -0.245 3.925 4.170 0.000 0.000 0.266 113 I C 1.008 177.150 176.117 0.041 0.000 1.249 113 I CA 0.900 62.249 61.300 0.081 0.000 1.458 113 I CB -0.316 37.737 38.000 0.088 0.000 1.093 113 I HN 0.587 nan 8.210 nan 0.000 0.466 114 Q N 0.000 119.814 119.800 0.023 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 114 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481