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 3koy_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 0.000 176.337 176.300 0.061 0.000 2.045 5 D CA 0.000 54.086 54.000 0.144 0.000 0.868 5 D CB 0.000 40.894 40.800 0.157 0.000 0.688 6 D N -0.475 119.952 120.400 0.045 0.000 3.436 6 D HA -0.400 4.241 4.640 0.000 0.000 0.497 6 D C 1.543 177.883 176.300 0.067 0.000 0.593 6 D CA 3.375 57.408 54.000 0.055 0.000 1.443 6 D CB -0.847 39.993 40.800 0.068 0.000 0.420 6 D HN 1.121 nan 8.370 nan 0.000 0.305 7 F N 0.748 120.691 119.950 -0.012 0.000 2.135 7 F HA -0.299 4.228 4.527 0.000 0.000 0.300 7 F C 2.351 178.135 175.800 -0.028 0.000 1.074 7 F CA 2.568 60.556 58.000 -0.020 0.000 1.262 7 F CB -0.804 38.182 39.000 -0.023 0.000 1.013 7 F HN 0.218 nan 8.300 nan 0.000 0.489 8 Q N 0.293 119.936 119.800 -0.263 0.000 2.079 8 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 8 Q C 2.126 177.940 176.000 -0.310 0.000 0.974 8 Q CA 2.063 57.643 55.803 -0.372 0.000 0.840 8 Q CB -0.319 28.339 28.738 -0.134 0.000 0.898 8 Q HN 0.675 nan 8.270 nan 0.000 0.430 9 Q N -0.853 118.840 119.800 -0.179 0.000 2.432 9 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 9 Q C 1.370 177.299 176.000 -0.119 0.000 0.945 9 Q CA 0.493 56.223 55.803 -0.121 0.000 0.924 9 Q CB 0.226 28.930 28.738 -0.058 0.000 1.016 9 Q HN 0.312 nan 8.270 nan 0.000 0.503 10 R N 1.053 121.451 120.500 -0.170 0.000 2.265 10 R HA 0.063 4.403 4.340 0.000 0.000 0.194 10 R C 1.824 177.987 176.300 -0.228 0.000 0.931 10 R CA 0.464 56.504 56.100 -0.101 0.000 1.032 10 R CB 0.134 30.421 30.300 -0.020 0.000 0.980 10 R HN 0.216 nan 8.270 nan 0.000 0.497 11 R N 0.246 120.482 120.500 -0.440 0.000 2.334 11 R HA 0.315 4.655 4.340 0.000 0.000 0.216 11 R C 1.730 177.755 176.300 -0.458 0.000 0.905 11 R CA 0.663 56.444 56.100 -0.531 0.000 1.064 11 R CB 0.041 29.905 30.300 -0.726 0.000 1.046 11 R HN -0.042 nan 8.270 nan 0.000 0.508 12 A N 3.018 125.646 122.820 -0.320 0.000 1.869 12 A HA -0.272 4.048 4.320 0.000 0.000 0.218 12 A C 1.947 179.438 177.584 -0.155 0.000 1.203 12 A CA 1.804 53.731 52.037 -0.184 0.000 0.638 12 A CB -1.214 17.736 19.000 -0.083 0.000 0.831 12 A HN 0.774 nan 8.150 nan 0.000 0.450 13 H N -1.166 117.872 119.070 -0.054 0.000 2.561 13 H HA 0.164 4.720 4.556 0.000 0.000 0.278 13 H C 1.521 176.834 175.328 -0.024 0.000 1.014 13 H CA 1.079 57.108 56.048 -0.031 0.000 1.211 13 H CB -0.316 29.433 29.762 -0.021 0.000 1.365 13 H HN 0.465 nan 8.280 nan 0.000 0.594 14 L N 0.156 121.138 121.223 -0.402 0.000 2.463 14 L HA 0.201 4.541 4.340 0.000 0.000 0.219 14 L C 2.856 179.657 176.870 -0.115 0.000 1.088 14 L CA 0.519 55.230 54.840 -0.216 0.000 0.849 14 L CB -0.183 41.700 42.059 -0.293 0.000 1.012 14 L HN 0.289 nan 8.230 nan 0.000 0.468 15 A N 0.491 123.229 122.820 -0.135 0.000 1.971 15 A HA -0.264 4.056 4.320 0.000 0.000 0.222 15 A C 1.868 179.425 177.584 -0.044 0.000 1.182 15 A CA 2.093 54.076 52.037 -0.089 0.000 0.649 15 A CB -0.440 18.505 19.000 -0.091 0.000 0.818 15 A HN 0.434 nan 8.150 nan 0.000 0.458 16 N N -0.630 118.055 118.700 -0.025 0.000 2.236 16 N HA 0.206 4.946 4.740 0.000 0.000 0.196 16 N C -0.000 175.513 175.510 0.006 0.000 1.114 16 N CA 0.002 53.048 53.050 -0.006 0.000 0.859 16 N CB 0.029 38.517 38.487 0.001 0.000 0.982 16 N HN 0.442 nan 8.380 nan 0.000 0.493 17 L N 1.265 122.493 121.223 0.009 0.000 2.452 17 L HA 0.152 4.492 4.340 0.000 0.000 0.267 17 L C 1.155 178.035 176.870 0.018 0.000 1.188 17 L CA -0.294 54.559 54.840 0.022 0.000 0.821 17 L CB 0.548 42.627 42.059 0.033 0.000 1.102 17 L HN 0.041 nan 8.230 nan 0.000 0.470 18 S N -0.426 115.289 115.700 0.024 0.000 2.632 18 S HA 0.091 4.561 4.470 0.000 0.000 0.267 18 S C 0.591 175.208 174.600 0.027 0.000 1.276 18 S CA -0.789 57.424 58.200 0.022 0.000 0.998 18 S CB 1.302 64.516 63.200 0.024 0.000 0.953 18 S HN 0.578 nan 8.310 nan 0.000 0.547 19 D N 1.158 121.572 120.400 0.024 0.000 2.158 19 D HA -0.114 4.526 4.640 0.000 0.000 0.197 19 D C 1.679 178.007 176.300 0.047 0.000 0.995 19 D CA 1.667 55.684 54.000 0.027 0.000 0.846 19 D CB -0.272 40.542 40.800 0.022 0.000 0.941 19 D HN 0.729 nan 8.370 nan 0.000 0.456 20 E N 0.582 120.812 120.200 0.051 0.000 2.152 20 E HA -0.069 4.281 4.350 0.000 0.000 0.192 20 E C 1.967 178.617 176.600 0.083 0.000 0.983 20 E CA 0.574 57.016 56.400 0.068 0.000 0.818 20 E CB -0.153 29.579 29.700 0.053 0.000 0.758 20 E HN 0.433 nan 8.360 nan 0.000 0.467 21 E N 0.217 120.457 120.200 0.068 0.000 2.072 21 E HA -0.122 4.228 4.350 0.000 0.000 0.190 21 E C 1.941 178.596 176.600 0.091 0.000 0.982 21 E CA 0.586 57.031 56.400 0.074 0.000 0.803 21 E CB -0.104 29.630 29.700 0.056 0.000 0.755 21 E HN 0.110 nan 8.360 nan 0.000 0.453 22 L N 1.559 122.827 121.223 0.075 0.000 2.083 22 L HA -0.226 4.114 4.340 0.000 0.000 0.209 22 L C 2.503 179.437 176.870 0.107 0.000 1.083 22 L CA 1.840 56.723 54.840 0.070 0.000 0.752 22 L CB -0.382 41.693 42.059 0.026 0.000 0.899 22 L HN 0.076 nan 8.230 nan 0.000 0.433 23 Q N -1.357 118.521 119.800 0.130 0.000 2.046 23 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 23 Q C 1.904 178.119 176.000 0.359 0.000 0.975 23 Q CA 2.409 58.358 55.803 0.242 0.000 0.836 23 Q CB -0.257 28.628 28.738 0.245 0.000 0.896 23 Q HN 0.497 nan 8.270 nan 0.000 0.428 24 T N 0.634 115.343 114.554 0.257 0.000 2.803 24 T HA -0.190 4.161 4.350 0.000 0.000 0.269 24 T C 1.676 176.515 174.700 0.232 0.000 1.052 24 T CA 1.529 63.774 62.100 0.241 0.000 1.136 24 T CB -0.218 68.737 68.868 0.145 0.000 0.864 24 T HN 0.311 nan 8.240 nan 0.000 0.467 25 R N -0.342 120.274 120.500 0.193 0.000 2.062 25 R HA -0.040 4.300 4.340 0.000 0.000 0.231 25 R C 2.162 178.565 176.300 0.171 0.000 1.136 25 R CA 1.136 57.331 56.100 0.158 0.000 0.948 25 R CB -0.508 29.874 30.300 0.137 0.000 0.845 25 R HN 0.308 nan 8.270 nan 0.000 0.430 26 F N 0.146 120.088 119.950 -0.013 0.000 2.063 26 F HA -0.310 4.217 4.527 0.000 0.000 0.297 26 F C 1.507 177.188 175.800 -0.198 0.000 1.099 26 F CA 1.941 59.842 58.000 -0.165 0.000 1.220 26 F CB -0.716 38.101 39.000 -0.305 0.000 0.972 26 F HN 0.130 nan 8.300 nan 0.000 0.487 27 W N 0.765 122.054 121.300 -0.019 0.000 2.418 27 W HA -0.058 4.602 4.660 -0.000 0.000 0.292 27 W C 2.584 179.042 176.519 -0.101 0.000 1.213 27 W CA 1.065 58.322 57.345 -0.148 0.000 1.283 27 W CB -0.584 28.858 29.460 -0.031 0.000 1.119 27 W HN 0.256 nan 8.180 nan 0.000 0.542 28 E N -0.127 120.179 120.200 0.175 0.000 2.274 28 E HA -0.198 4.152 4.350 0.000 0.000 0.194 28 E C 1.991 178.616 176.600 0.041 0.000 0.996 28 E CA 1.110 57.570 56.400 0.101 0.000 0.840 28 E CB -0.587 29.168 29.700 0.091 0.000 0.772 28 E HN 0.326 nan 8.360 nan 0.000 0.491 29 M N 0.803 120.407 119.600 0.006 0.000 2.334 29 M HA 0.096 4.576 4.480 0.000 0.000 0.266 29 M C 2.281 178.530 176.300 -0.086 0.000 1.082 29 M CA 1.241 56.524 55.300 -0.029 0.000 1.141 29 M CB 0.073 32.663 32.600 -0.017 0.000 1.380 29 M HN 0.271 nan 8.290 nan 0.000 0.440 30 A N -0.022 122.687 122.820 -0.185 0.000 1.908 30 A HA -0.234 4.086 4.320 0.000 0.000 0.218 30 A C 2.013 179.561 177.584 -0.060 0.000 1.181 30 A CA 2.062 53.972 52.037 -0.213 0.000 0.627 30 A CB -0.849 17.919 19.000 -0.387 0.000 0.818 30 A HN 0.618 nan 8.150 nan 0.000 0.445 31 E N -0.262 119.941 120.200 0.005 0.000 2.072 31 E HA -0.170 4.180 4.350 0.000 0.000 0.191 31 E C 1.959 178.563 176.600 0.007 0.000 0.985 31 E CA 1.035 57.451 56.400 0.027 0.000 0.801 31 E CB -0.098 29.632 29.700 0.050 0.000 0.750 31 E HN 0.573 nan 8.360 nan 0.000 0.452 32 K N 0.221 120.622 120.400 0.000 0.000 2.113 32 K HA -0.170 4.150 4.320 0.000 0.000 0.208 32 K C 2.143 178.738 176.600 -0.009 0.000 1.047 32 K CA 1.204 57.490 56.287 -0.003 0.000 0.928 32 K CB -0.122 32.377 32.500 -0.003 0.000 0.716 32 K HN 0.217 nan 8.250 nan 0.000 0.446 33 I N 0.442 121.000 120.570 -0.020 0.000 2.286 33 I HA -0.216 3.954 4.170 0.000 0.000 0.245 33 I C 2.193 178.301 176.117 -0.014 0.000 1.104 33 I CA 0.887 62.174 61.300 -0.021 0.000 1.397 33 I CB -0.069 37.908 38.000 -0.037 0.000 1.072 33 I HN -0.004 nan 8.210 nan 0.000 0.417 34 V N -3.080 116.828 119.914 -0.011 0.000 3.052 34 V HA -0.051 4.069 4.120 0.000 0.000 0.254 34 V C 1.844 177.938 176.094 0.001 0.000 1.100 34 V CA 0.955 63.253 62.300 -0.004 0.000 1.112 34 V CB -0.579 31.245 31.823 0.003 0.000 0.738 34 V HN 0.196 nan 8.190 nan 0.000 0.469 35 D N 1.837 122.238 120.400 0.002 0.000 2.127 35 D HA -0.118 4.522 4.640 0.000 0.000 0.190 35 D C -0.007 176.293 176.300 0.001 0.000 1.000 35 D CA 2.498 56.500 54.000 0.003 0.000 0.839 35 D CB -1.702 39.100 40.800 0.003 0.000 0.955 35 D HN 0.403 nan 8.370 nan 0.000 0.446 36 P HA -0.127 nan 4.420 nan 0.000 0.217 36 P C 1.643 178.943 177.300 0.001 0.000 1.148 36 P CA 0.995 64.095 63.100 -0.000 0.000 0.834 36 P CB -0.067 31.633 31.700 -0.001 0.000 0.783 37 L N -1.942 119.281 121.223 0.001 0.000 2.068 37 L HA -0.075 4.265 4.340 0.000 0.000 0.204 37 L C 2.549 179.420 176.870 0.002 0.000 1.076 37 L CA 0.916 55.756 54.840 0.001 0.000 0.753 37 L CB -1.140 40.920 42.059 0.001 0.000 0.910 37 L HN -0.096 nan 8.230 nan 0.000 0.439 38 L N 0.122 121.347 121.223 0.003 0.000 2.064 38 L HA -0.326 4.014 4.340 0.000 0.000 0.216 38 L C 2.180 179.051 176.870 0.002 0.000 1.077 38 L CA 1.609 56.450 54.840 0.003 0.000 0.766 38 L CB -0.592 41.469 42.059 0.003 0.000 0.890 38 L HN 0.338 nan 8.230 nan 0.000 0.435 39 D N -0.240 120.161 120.400 0.001 0.000 2.097 39 D HA -0.155 4.485 4.640 0.000 0.000 0.195 39 D C 2.356 178.657 176.300 0.001 0.000 0.989 39 D CA 0.906 54.907 54.000 0.001 0.000 0.827 39 D CB -0.062 40.739 40.800 0.001 0.000 0.966 39 D HN 0.172 nan 8.370 nan 0.000 0.456 40 L N -0.111 121.114 121.223 0.002 0.000 2.081 40 L HA -0.134 4.206 4.340 0.000 0.000 0.212 40 L C 2.469 179.341 176.870 0.003 0.000 1.080 40 L CA 1.382 56.224 54.840 0.003 0.000 0.754 40 L CB -0.774 41.286 42.059 0.003 0.000 0.893 40 L HN 0.170 nan 8.230 nan 0.000 0.433 41 G N -0.110 108.692 108.800 0.003 0.000 2.422 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 41 G C 1.706 176.607 174.900 0.002 0.000 1.146 41 G CA 0.520 45.622 45.100 0.003 0.000 0.769 41 G HN 0.312 nan 8.290 nan 0.000 0.547 42 K N 0.067 120.468 120.400 0.001 0.000 2.097 42 K HA 0.017 4.337 4.320 0.000 0.000 0.205 42 K C 2.093 178.693 176.600 -0.000 0.000 1.050 42 K CA 1.039 57.325 56.287 -0.001 0.000 0.938 42 K CB -0.003 32.496 32.500 -0.002 0.000 0.718 42 K HN 0.184 nan 8.250 nan 0.000 0.442 43 K N -0.164 120.237 120.400 0.002 0.000 2.358 43 K HA 0.144 4.465 4.320 0.000 0.000 0.197 43 K C -0.085 176.519 176.600 0.006 0.000 1.025 43 K CA -0.009 56.280 56.287 0.004 0.000 1.104 43 K CB 0.493 32.995 32.500 0.004 0.000 0.855 43 K HN 0.103 nan 8.250 nan 0.000 0.531 44 N N -0.221 118.483 118.700 0.006 0.000 2.571 44 N HA 0.245 4.985 4.740 0.000 0.000 0.273 44 N C -1.112 174.404 175.510 0.010 0.000 1.340 44 N CA -0.374 52.681 53.050 0.009 0.000 0.789 44 N CB 2.375 40.867 38.487 0.007 0.000 1.514 44 N HN -0.192 nan 8.380 nan 0.000 0.499 45 T N -0.840 113.721 114.554 0.013 0.000 2.838 45 T HA 0.700 5.050 4.350 0.000 0.000 0.292 45 T C -1.053 173.655 174.700 0.013 0.000 1.113 45 T CA -0.294 61.815 62.100 0.015 0.000 1.008 45 T CB 1.499 70.380 68.868 0.021 0.000 1.259 45 T HN 0.699 nan 8.240 nan 0.000 0.520 46 T N -0.164 114.399 114.554 0.014 0.000 2.841 46 T HA 0.596 4.946 4.350 0.000 0.000 0.296 46 T C -2.380 172.328 174.700 0.014 0.000 1.166 46 T CA -1.489 60.618 62.100 0.012 0.000 1.007 46 T CB 1.250 70.124 68.868 0.010 0.000 1.253 46 T HN 0.292 nan 8.240 nan 0.000 0.511 47 P HA -0.109 nan 4.420 nan 0.000 0.218 47 P C 1.816 179.125 177.300 0.015 0.000 1.148 47 P CA 1.660 64.766 63.100 0.011 0.000 0.822 47 P CB -0.062 31.641 31.700 0.005 0.000 0.784 48 S N -1.158 114.551 115.700 0.014 0.000 2.387 48 S HA -0.055 4.415 4.470 0.000 0.000 0.226 48 S C 1.971 176.584 174.600 0.021 0.000 1.026 48 S CA 0.785 58.995 58.200 0.017 0.000 0.972 48 S CB -1.492 61.717 63.200 0.014 0.000 0.814 48 S HN 0.058 nan 8.310 nan 0.000 0.477 49 I N 1.501 122.082 120.570 0.019 0.000 2.394 49 I HA -0.082 4.088 4.170 0.000 0.000 0.251 49 I C 2.760 178.893 176.117 0.027 0.000 1.136 49 I CA 1.085 62.397 61.300 0.021 0.000 1.425 49 I CB -0.316 37.694 38.000 0.017 0.000 1.079 49 I HN 0.282 nan 8.210 nan 0.000 0.425 50 E N 1.101 121.318 120.200 0.029 0.000 2.016 50 E HA -0.120 4.230 4.350 0.000 0.000 0.190 50 E C 2.235 178.860 176.600 0.041 0.000 0.985 50 E CA 0.946 57.369 56.400 0.037 0.000 0.802 50 E CB -0.341 29.381 29.700 0.038 0.000 0.762 50 E HN 0.387 nan 8.360 nan 0.000 0.448 51 R N 0.971 121.492 120.500 0.034 0.000 2.133 51 R HA -0.157 4.183 4.340 0.000 0.000 0.247 51 R C 2.536 178.868 176.300 0.053 0.000 1.151 51 R CA 1.798 57.921 56.100 0.039 0.000 0.971 51 R CB -0.441 29.878 30.300 0.031 0.000 0.866 51 R HN 0.212 nan 8.270 nan 0.000 0.447 52 S N 0.083 115.810 115.700 0.045 0.000 2.383 52 S HA -0.073 4.397 4.470 0.000 0.000 0.227 52 S C 2.143 176.777 174.600 0.057 0.000 1.026 52 S CA 1.095 59.322 58.200 0.046 0.000 0.981 52 S CB -0.494 62.726 63.200 0.033 0.000 0.818 52 S HN 0.063 nan 8.310 nan 0.000 0.472 53 V N 2.693 122.641 119.914 0.057 0.000 2.255 53 V HA -0.186 3.934 4.120 0.000 0.000 0.247 53 V C 2.614 178.777 176.094 0.115 0.000 1.051 53 V CA 2.126 64.467 62.300 0.068 0.000 1.018 53 V CB -0.955 30.905 31.823 0.061 0.000 0.641 53 V HN 0.485 nan 8.190 nan 0.000 0.445 54 L N -0.902 120.402 121.223 0.136 0.000 2.079 54 L HA -0.210 4.130 4.340 0.000 0.000 0.210 54 L C 2.413 179.461 176.870 0.296 0.000 1.081 54 L CA 1.385 56.378 54.840 0.254 0.000 0.752 54 L CB -0.691 41.437 42.059 0.115 0.000 0.896 54 L HN 0.296 nan 8.230 nan 0.000 0.433 55 L N -0.244 121.080 121.223 0.168 0.000 1.990 55 L HA -0.232 4.108 4.340 0.000 0.000 0.213 55 L C 2.637 179.561 176.870 0.090 0.000 1.072 55 L CA 1.539 56.455 54.840 0.126 0.000 0.755 55 L CB -0.527 41.580 42.059 0.079 0.000 0.889 55 L HN 0.221 nan 8.230 nan 0.000 0.432 56 R N -0.753 119.790 120.500 0.073 0.000 2.357 56 R HA -0.039 4.301 4.340 0.000 0.000 0.202 56 R C 1.854 178.169 176.300 0.026 0.000 1.047 56 R CA 0.689 56.812 56.100 0.039 0.000 1.034 56 R CB -0.203 30.116 30.300 0.032 0.000 0.875 56 R HN 0.452 nan 8.270 nan 0.000 0.473 57 M N -1.365 118.267 119.600 0.053 0.000 2.516 57 M HA 0.161 4.641 4.480 0.000 0.000 0.259 57 M C 0.859 177.033 176.300 -0.209 0.000 1.146 57 M CA 0.792 56.091 55.300 -0.002 0.000 1.122 57 M CB 1.160 33.856 32.600 0.162 0.000 1.341 57 M HN 0.444 nan 8.290 nan 0.000 0.478 58 G N -0.087 108.580 108.800 -0.221 0.000 2.370 58 G HA2 -0.109 3.851 3.960 0.000 0.000 0.174 58 G HA3 -0.109 3.851 3.960 0.000 0.000 0.174 58 G C -0.224 174.473 174.900 -0.338 0.000 1.002 58 G CA -0.743 44.171 45.100 -0.309 0.000 0.730 58 G HN 0.230 nan 8.290 nan 0.000 0.497 59 F N 2.278 122.240 119.950 0.020 0.000 2.380 59 F HA 0.717 5.244 4.527 0.000 0.000 0.321 59 F C 1.220 177.033 175.800 0.022 0.000 1.103 59 F CA -0.122 57.891 58.000 0.023 0.000 1.067 59 F CB 1.385 40.402 39.000 0.029 0.000 1.265 59 F HN 0.181 nan 8.300 nan 0.000 0.517 60 S N -0.511 115.328 115.700 0.231 0.000 2.707 60 S HA 0.270 4.740 4.470 0.000 0.000 0.276 60 S C 1.145 175.813 174.600 0.113 0.000 1.179 60 S CA -0.010 58.267 58.200 0.130 0.000 0.992 60 S CB 1.235 64.494 63.200 0.099 0.000 1.030 60 S HN 0.745 nan 8.310 nan 0.000 0.554 61 S N 0.847 116.592 115.700 0.076 0.000 2.383 61 S HA -0.052 4.418 4.470 0.000 0.000 0.227 61 S C 1.850 176.481 174.600 0.051 0.000 1.026 61 S CA 0.856 59.091 58.200 0.059 0.000 0.981 61 S CB -1.074 62.152 63.200 0.044 0.000 0.818 61 S HN 0.667 nan 8.310 nan 0.000 0.472 62 L N 0.948 122.202 121.223 0.051 0.000 2.093 62 L HA -0.049 4.291 4.340 0.000 0.000 0.208 62 L C 2.887 179.783 176.870 0.044 0.000 1.085 62 L CA 1.679 56.545 54.840 0.043 0.000 0.755 62 L CB -0.487 41.596 42.059 0.041 0.000 0.904 62 L HN 0.439 nan 8.230 nan 0.000 0.435 63 E N -0.101 120.135 120.200 0.061 0.000 2.072 63 E HA -0.147 4.203 4.350 0.000 0.000 0.190 63 E C 2.321 178.923 176.600 0.003 0.000 0.982 63 E CA 0.957 57.387 56.400 0.050 0.000 0.803 63 E CB -0.147 29.619 29.700 0.109 0.000 0.755 63 E HN 0.463 nan 8.360 nan 0.000 0.453 64 A N 2.127 124.960 122.820 0.022 0.000 1.883 64 A HA -0.254 4.066 4.320 0.000 0.000 0.217 64 A C 2.103 179.686 177.584 -0.001 0.000 1.186 64 A CA 1.525 53.559 52.037 -0.006 0.000 0.624 64 A CB -0.432 18.593 19.000 0.041 0.000 0.822 64 A HN 0.022 nan 8.150 nan 0.000 0.444 65 K N -0.153 120.256 120.400 0.015 0.000 2.044 65 K HA -0.200 4.120 4.320 0.000 0.000 0.210 65 K C 2.215 178.821 176.600 0.010 0.000 1.049 65 K CA 1.604 57.899 56.287 0.013 0.000 0.927 65 K CB -0.444 32.065 32.500 0.015 0.000 0.713 65 K HN 0.385 nan 8.250 nan 0.000 0.443 66 A N 1.625 124.455 122.820 0.016 0.000 1.865 66 A HA -0.162 4.159 4.320 0.000 0.000 0.217 66 A C 2.244 179.860 177.584 0.053 0.000 1.191 66 A CA 1.677 53.731 52.037 0.029 0.000 0.623 66 A CB -0.640 18.385 19.000 0.041 0.000 0.826 66 A HN 0.366 nan 8.150 nan 0.000 0.444 67 I N -0.285 120.314 120.570 0.048 0.000 2.208 67 I HA -0.242 3.928 4.170 0.000 0.000 0.245 67 I C 2.299 178.497 176.117 0.134 0.000 1.097 67 I CA 1.399 62.768 61.300 0.115 0.000 1.363 67 I CB -0.308 37.656 38.000 -0.061 0.000 1.051 67 I HN 0.178 nan 8.210 nan 0.000 0.413 68 V N 0.250 120.192 119.914 0.047 0.000 2.488 68 V HA -0.228 3.892 4.120 0.000 0.000 0.246 68 V C 1.997 178.083 176.094 -0.014 0.000 1.046 68 V CA 1.671 63.989 62.300 0.030 0.000 1.053 68 V CB -0.628 31.205 31.823 0.016 0.000 0.679 68 V HN 0.339 nan 8.190 nan 0.000 0.458 69 D N 0.452 120.837 120.400 -0.026 0.000 2.149 69 D HA -0.149 4.491 4.640 0.000 0.000 0.198 69 D C 2.212 178.427 176.300 -0.142 0.000 0.990 69 D CA 1.231 55.194 54.000 -0.063 0.000 0.839 69 D CB -0.107 40.666 40.800 -0.044 0.000 0.948 69 D HN 0.452 nan 8.370 nan 0.000 0.460 70 K N -0.439 119.843 120.400 -0.198 0.000 2.243 70 K HA 0.046 4.366 4.320 0.000 0.000 0.201 70 K C 1.946 178.103 176.600 -0.740 0.000 1.051 70 K CA 0.621 56.598 56.287 -0.517 0.000 0.970 70 K CB 0.117 32.236 32.500 -0.634 0.000 0.755 70 K HN 0.046 nan 8.250 nan 0.000 0.465 71 T N 1.885 116.219 114.554 -0.367 0.000 2.821 71 T HA -0.057 4.293 4.350 0.000 0.000 0.267 71 T C 1.890 176.508 174.700 -0.137 0.000 1.046 71 T CA 1.106 63.109 62.100 -0.161 0.000 1.139 71 T CB -0.045 68.878 68.868 0.093 0.000 0.871 71 T HN 0.146 nan 8.240 nan 0.000 0.454 72 M N 0.996 120.525 119.600 -0.119 0.000 2.229 72 M HA -0.062 4.418 4.480 0.000 0.000 0.264 72 M C 1.878 178.106 176.300 -0.120 0.000 1.063 72 M CA 1.132 56.380 55.300 -0.088 0.000 1.114 72 M CB -0.333 32.229 32.600 -0.063 0.000 1.387 72 M HN 0.095 nan 8.290 nan 0.000 0.420 73 D N 0.242 120.529 120.400 -0.188 0.000 2.218 73 D HA -0.091 4.549 4.640 0.000 0.000 0.204 73 D C 1.729 177.915 176.300 -0.190 0.000 0.976 73 D CA 0.965 54.847 54.000 -0.196 0.000 0.853 73 D CB 0.062 40.708 40.800 -0.256 0.000 0.939 73 D HN 0.237 nan 8.370 nan 0.000 0.481 74 R N -0.569 119.798 120.500 -0.221 0.000 2.334 74 R HA 0.188 4.528 4.340 0.000 0.000 0.216 74 R C 1.415 177.679 176.300 -0.061 0.000 0.905 74 R CA 0.425 56.441 56.100 -0.141 0.000 1.064 74 R CB -0.166 30.049 30.300 -0.141 0.000 1.046 74 R HN 0.099 nan 8.270 nan 0.000 0.508 75 G N 1.320 110.085 108.800 -0.058 0.000 2.168 75 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 75 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 75 G C 0.503 175.404 174.900 0.002 0.000 0.997 75 G CA 0.192 45.278 45.100 -0.024 0.000 0.708 75 G HN 0.244 nan 8.290 nan 0.000 0.520 76 L N 0.189 121.420 121.223 0.013 0.000 2.558 76 L HA 0.332 4.672 4.340 0.000 0.000 0.225 76 L C 2.840 179.746 176.870 0.060 0.000 1.128 76 L CA 0.831 55.703 54.840 0.054 0.000 0.868 76 L CB -0.492 41.633 42.059 0.111 0.000 1.006 76 L HN 0.292 nan 8.230 nan 0.000 0.454 77 M N -0.351 119.273 119.600 0.041 0.000 2.124 77 M HA -0.239 4.241 4.480 0.000 0.000 0.253 77 M C 2.245 178.577 176.300 0.054 0.000 1.077 77 M CA 1.903 57.230 55.300 0.045 0.000 1.085 77 M CB -1.925 30.689 32.600 0.024 0.000 1.320 77 M HN 0.379 nan 8.290 nan 0.000 0.404 78 G N 0.064 108.891 108.800 0.045 0.000 2.549 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.222 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.222 78 G C 1.782 176.724 174.900 0.070 0.000 1.100 78 G CA 0.874 46.003 45.100 0.048 0.000 0.739 78 G HN 0.391 nan 8.290 nan 0.000 0.577 79 K N -0.250 120.204 120.400 0.089 0.000 2.202 79 K HA 0.222 4.542 4.320 0.000 0.000 0.201 79 K C 1.068 177.793 176.600 0.207 0.000 1.051 79 K CA 0.843 57.213 56.287 0.138 0.000 0.977 79 K CB 0.326 32.876 32.500 0.083 0.000 0.792 79 K HN 0.455 nan 8.250 nan 0.000 0.469 80 G N 0.701 109.590 108.800 0.149 0.000 3.393 80 G HA2 0.053 4.013 3.960 0.000 0.000 0.676 80 G HA3 0.053 4.013 3.960 0.000 0.000 0.676 80 G C 0.521 175.511 174.900 0.150 0.000 1.224 80 G CA -0.170 45.019 45.100 0.148 0.000 1.109 80 G HN 0.154 nan 8.290 nan 0.000 0.519 81 A N 1.256 124.143 122.820 0.112 0.000 1.940 81 A HA 0.211 4.531 4.320 0.000 0.000 0.219 81 A C 2.737 180.376 177.584 0.092 0.000 1.176 81 A CA 2.795 54.896 52.037 0.105 0.000 0.631 81 A CB -0.602 18.446 19.000 0.080 0.000 0.814 81 A HN 2.164 nan 8.150 nan 0.000 0.446 82 G N -1.655 107.210 108.800 0.108 0.000 2.404 82 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 82 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 82 G C 1.487 176.504 174.900 0.195 0.000 1.174 82 G CA 1.148 46.330 45.100 0.137 0.000 0.780 82 G HN 0.789 nan 8.290 nan 0.000 0.537 83 H N 0.455 119.560 119.070 0.059 0.000 2.289 83 H HA -0.118 4.438 4.556 0.000 0.000 0.294 83 H C 2.642 178.037 175.328 0.110 0.000 1.095 83 H CA 1.435 57.527 56.048 0.073 0.000 1.256 83 H CB -0.061 29.726 29.762 0.042 0.000 1.359 83 H HN 0.295 nan 8.280 nan 0.000 0.487 84 I N 0.395 121.002 120.570 0.061 0.000 2.185 84 I HA -0.301 3.869 4.170 0.000 0.000 0.246 84 I C 2.543 178.618 176.117 -0.069 0.000 1.088 84 I CA 1.202 62.466 61.300 -0.060 0.000 1.347 84 I CB -0.487 37.503 38.000 -0.017 0.000 1.041 84 I HN 0.219 nan 8.210 nan 0.000 0.415 85 V N 0.255 120.165 119.914 -0.006 0.000 2.343 85 V HA -0.310 3.810 4.120 0.000 0.000 0.247 85 V C 2.240 178.371 176.094 0.061 0.000 1.051 85 V CA 1.898 64.196 62.300 -0.003 0.000 1.036 85 V CB -0.830 31.044 31.823 0.085 0.000 0.654 85 V HN 0.355 nan 8.190 nan 0.000 0.451 86 Y N 1.900 122.219 120.300 0.033 0.000 2.044 86 Y HA -0.281 4.269 4.550 0.000 0.000 0.264 86 Y C 2.660 178.557 175.900 -0.006 0.000 1.111 86 Y CA 2.978 61.105 58.100 0.046 0.000 1.088 86 Y CB -1.001 37.535 38.460 0.127 0.000 0.981 86 Y HN 0.128 nan 8.280 nan 0.000 0.478 87 K N 0.809 121.279 120.400 0.118 0.000 2.117 87 K HA -0.260 4.060 4.320 0.000 0.000 0.215 87 K C 1.900 178.400 176.600 -0.167 0.000 1.053 87 K CA 2.416 58.669 56.287 -0.058 0.000 0.935 87 K CB -1.735 30.724 32.500 -0.068 0.000 0.719 87 K HN 0.553 nan 8.250 nan 0.000 0.460 88 I N 0.369 120.835 120.570 -0.174 0.000 2.286 88 I HA -0.172 3.998 4.170 0.000 0.000 0.248 88 I C 2.768 178.702 176.117 -0.305 0.000 1.115 88 I CA 1.633 62.778 61.300 -0.259 0.000 1.392 88 I CB -1.183 36.622 38.000 -0.324 0.000 1.065 88 I HN 0.525 nan 8.210 nan 0.000 0.418 89 A N 0.061 122.721 122.820 -0.266 0.000 1.871 89 A HA -0.075 4.245 4.320 0.000 0.000 0.211 89 A C 2.173 179.602 177.584 -0.258 0.000 1.207 89 A CA 0.540 52.424 52.037 -0.254 0.000 0.620 89 A CB -0.311 18.578 19.000 -0.186 0.000 0.860 89 A HN 0.179 nan 8.150 nan 0.000 0.450 90 K N -0.106 120.082 120.400 -0.354 0.000 2.519 90 K HA -0.053 4.267 4.320 0.000 0.000 0.196 90 K C 0.976 177.451 176.600 -0.208 0.000 1.041 90 K CA 0.745 56.837 56.287 -0.324 0.000 0.954 90 K CB 0.089 32.280 32.500 -0.515 0.000 0.774 90 K HN 0.463 nan 8.250 nan 0.000 0.480 91 E N -0.256 119.829 120.200 -0.192 0.000 2.473 91 E HA 0.029 4.379 4.350 0.000 0.000 0.204 91 E C 0.809 177.343 176.600 -0.111 0.000 0.994 91 E CA 0.237 56.559 56.400 -0.130 0.000 0.945 91 E CB 0.663 30.293 29.700 -0.118 0.000 0.990 91 E HN 0.050 nan 8.360 nan 0.000 0.493 92 K N 0.252 120.566 120.400 -0.143 0.000 2.438 92 K HA 0.107 4.427 4.320 0.000 0.000 0.206 92 K C -0.153 176.391 176.600 -0.093 0.000 1.081 92 K CA -0.264 55.956 56.287 -0.112 0.000 1.053 92 K CB 0.573 32.966 32.500 -0.178 0.000 0.908 92 K HN -0.053 nan 8.250 nan 0.000 0.556 93 N N 1.731 120.367 118.700 -0.107 0.000 2.663 93 N HA -0.160 4.580 4.740 0.000 0.000 0.263 93 N C -1.008 174.451 175.510 -0.085 0.000 1.109 93 N CA 0.565 53.563 53.050 -0.086 0.000 0.701 93 N CB -1.184 37.270 38.487 -0.055 0.000 0.879 93 N HN 0.408 nan 8.380 nan 0.000 0.550 94 I N -3.074 117.429 120.570 -0.112 0.000 3.095 94 I HA 0.573 4.743 4.170 0.000 0.000 0.310 94 I C 0.402 176.465 176.117 -0.090 0.000 1.196 94 I CA -1.235 60.007 61.300 -0.096 0.000 0.985 94 I CB 1.950 39.878 38.000 -0.119 0.000 1.250 94 I HN 0.186 nan 8.210 nan 0.000 0.446 95 S N 1.739 117.401 115.700 -0.063 0.000 2.562 95 S HA 0.178 4.648 4.470 0.000 0.000 0.281 95 S C 1.049 175.619 174.600 -0.050 0.000 1.333 95 S CA -0.539 57.629 58.200 -0.055 0.000 1.052 95 S CB 1.564 64.737 63.200 -0.044 0.000 0.884 95 S HN 0.536 nan 8.310 nan 0.000 0.506 96 V N 3.993 123.879 119.914 -0.046 0.000 2.277 96 V HA -0.265 3.855 4.120 0.000 0.000 0.253 96 V C 2.972 179.080 176.094 0.024 0.000 1.067 96 V CA 2.515 64.811 62.300 -0.007 0.000 1.047 96 V CB -0.895 30.911 31.823 -0.028 0.000 0.649 96 V HN 0.909 nan 8.190 nan 0.000 0.447 97 R N -0.861 119.590 120.500 -0.082 0.000 2.092 97 R HA -0.127 4.213 4.340 0.000 0.000 0.231 97 R C 2.344 178.709 176.300 0.108 0.000 1.119 97 R CA 1.210 57.281 56.100 -0.049 0.000 0.970 97 R CB -0.220 30.002 30.300 -0.131 0.000 0.864 97 R HN 0.595 nan 8.270 nan 0.000 0.440 98 E N 0.464 120.687 120.200 0.037 0.000 2.051 98 E HA -0.168 4.182 4.350 0.000 0.000 0.192 98 E C 1.972 178.586 176.600 0.023 0.000 0.991 98 E CA 1.303 57.722 56.400 0.033 0.000 0.799 98 E CB -0.217 29.480 29.700 -0.006 0.000 0.748 98 E HN 0.299 nan 8.360 nan 0.000 0.449 99 A N 1.512 124.310 122.820 -0.037 0.000 1.835 99 A HA -0.111 4.209 4.320 0.000 0.000 0.215 99 A C 2.542 180.093 177.584 -0.055 0.000 1.199 99 A CA 2.248 54.196 52.037 -0.148 0.000 0.615 99 A CB -1.437 17.448 19.000 -0.193 0.000 0.838 99 A HN 0.338 nan 8.150 nan 0.000 0.444 100 G N -0.199 108.664 108.800 0.105 0.000 2.553 100 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 100 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 100 G C 1.486 176.373 174.900 -0.021 0.000 1.195 100 G CA 1.472 46.552 45.100 -0.035 0.000 0.779 100 G HN 0.420 nan 8.290 nan 0.000 0.577 101 L N 1.578 122.929 121.223 0.213 0.000 1.978 101 L HA -0.107 4.233 4.340 0.000 0.000 0.218 101 L C 3.267 180.189 176.870 0.085 0.000 1.075 101 L CA 2.401 57.331 54.840 0.150 0.000 0.767 101 L CB -1.159 40.998 42.059 0.164 0.000 0.890 101 L HN 0.320 nan 8.230 nan 0.000 0.434 102 A N -0.969 121.907 122.820 0.092 0.000 1.892 102 A HA -0.251 4.069 4.320 0.000 0.000 0.218 102 A C 2.324 179.961 177.584 0.090 0.000 1.188 102 A CA 2.232 54.350 52.037 0.136 0.000 0.631 102 A CB -1.017 18.169 19.000 0.310 0.000 0.822 102 A HN 0.497 nan 8.150 nan 0.000 0.447 103 L N 0.432 121.640 121.223 -0.024 0.000 2.127 103 L HA -0.207 4.133 4.340 0.000 0.000 0.211 103 L C 2.982 179.945 176.870 0.155 0.000 1.089 103 L CA 1.632 56.373 54.840 -0.165 0.000 0.757 103 L CB -0.354 41.419 42.059 -0.478 0.000 0.899 103 L HN 0.646 nan 8.230 nan 0.000 0.434 104 S N -1.077 114.682 115.700 0.098 0.000 2.423 104 S HA -0.170 4.300 4.470 0.000 0.000 0.231 104 S C 1.655 176.344 174.600 0.149 0.000 1.014 104 S CA 1.022 59.300 58.200 0.129 0.000 0.965 104 S CB -0.208 63.022 63.200 0.050 0.000 0.785 104 S HN 0.510 nan 8.310 nan 0.000 0.495 105 E N 0.413 120.694 120.200 0.136 0.000 2.474 105 E HA 0.301 4.652 4.350 0.000 0.000 0.194 105 E C 1.120 177.808 176.600 0.148 0.000 1.041 105 E CA 0.282 56.750 56.400 0.114 0.000 0.874 105 E CB 0.213 29.960 29.700 0.079 0.000 0.914 105 E HN 0.722 nan 8.360 nan 0.000 0.498 106 G N 1.573 110.527 108.800 0.257 0.000 2.168 106 G HA2 -0.198 3.762 3.960 0.000 0.000 0.197 106 G HA3 -0.198 3.762 3.960 0.000 0.000 0.197 106 G C 0.051 175.141 174.900 0.317 0.000 0.997 106 G CA -0.419 44.904 45.100 0.371 0.000 0.658 106 G HN 0.038 nan 8.290 nan 0.000 0.513 107 K N -0.912 119.557 120.400 0.115 0.000 2.090 107 K HA 0.543 4.863 4.320 0.000 0.000 0.250 107 K C 0.817 177.347 176.600 -0.117 0.000 1.004 107 K CA -0.481 55.758 56.287 -0.080 0.000 0.919 107 K CB 0.577 32.918 32.500 -0.265 0.000 1.045 107 K HN 0.306 nan 8.250 nan 0.000 0.471 108 Y N -2.620 117.608 120.300 -0.120 0.000 4.851 108 Y HA -0.249 4.301 4.550 0.000 0.000 0.235 108 Y C 0.646 176.404 175.900 -0.236 0.000 0.998 108 Y CA 0.702 58.686 58.100 -0.193 0.000 1.980 108 Y CB -2.561 35.737 38.460 -0.271 0.000 1.561 108 Y HN 0.714 nan 8.280 nan 0.000 0.585 109 W N 0.035 121.386 121.300 0.085 0.000 2.476 109 W HA 0.029 4.689 4.660 0.000 0.000 0.281 109 W C 2.279 178.816 176.519 0.029 0.000 1.230 109 W CA 1.672 59.044 57.345 0.046 0.000 1.287 109 W CB -0.796 28.675 29.460 0.020 0.000 1.108 109 W HN 0.363 nan 8.180 nan 0.000 0.567 110 D N 0.972 121.498 120.400 0.210 0.000 2.116 110 D HA -0.248 4.392 4.640 0.000 0.000 0.193 110 D C 1.229 177.587 176.300 0.096 0.000 0.998 110 D CA 2.175 56.246 54.000 0.119 0.000 0.836 110 D CB -0.945 39.894 40.800 0.066 0.000 0.951 110 D HN 0.316 nan 8.370 nan 0.000 0.449 111 D N -0.222 120.232 120.400 0.089 0.000 2.117 111 D HA 0.174 4.814 4.640 0.000 0.000 0.198 111 D C 2.432 178.760 176.300 0.047 0.000 0.982 111 D CA 1.443 55.483 54.000 0.067 0.000 0.828 111 D CB -0.108 40.749 40.800 0.096 0.000 0.967 111 D HN 0.490 nan 8.370 nan 0.000 0.464 112 A N 0.554 123.407 122.820 0.055 0.000 2.019 112 A HA -0.111 4.209 4.320 0.000 0.000 0.219 112 A C 2.026 179.657 177.584 0.079 0.000 1.164 112 A CA 0.721 52.785 52.037 0.045 0.000 0.644 112 A CB -0.725 18.315 19.000 0.066 0.000 0.805 112 A HN 0.238 nan 8.150 nan 0.000 0.449 113 I N -0.520 120.112 120.570 0.104 0.000 3.241 113 I HA -0.162 4.008 4.170 0.000 0.000 0.280 113 I C 0.769 176.914 176.117 0.046 0.000 1.320 113 I CA 0.578 61.925 61.300 0.079 0.000 1.413 113 I CB -0.358 37.692 38.000 0.083 0.000 1.060 113 I HN 0.538 nan 8.210 nan 0.000 0.500 114 Q N 0.000 119.821 119.800 0.035 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 114 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481