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 3fub_1_D DATA FIRST_RESID 32 DATA SEQUENCE RGQRGKNRGc VLTAIHLNVT DLGLGYETKE ELIFRYcSGS cDAAETTYDK DATA SEQUENCE ILKNLSRNRR LVSDKVGQAC cRPIAFDDDL SFLDDNLVYH ILRKHSAKRc DATA SEQUENCE GcI 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.306 176.300 0.010 0.000 0.893 32 R CA 0.000 56.106 56.100 0.010 0.000 0.921 32 R CB 0.000 30.305 30.300 0.009 0.000 0.687 33 G N 1.038 109.845 108.800 0.013 0.000 3.205 33 G HA2 0.518 4.479 3.960 0.000 0.000 0.343 33 G HA3 0.518 4.479 3.960 0.000 0.000 0.343 33 G C -0.458 174.449 174.900 0.012 0.000 1.305 33 G CA -0.038 45.070 45.100 0.013 0.000 1.120 33 G HN 0.747 nan 8.290 nan 0.000 0.472 34 Q N 1.358 121.163 119.800 0.009 0.000 2.305 34 Q HA 0.670 5.010 4.340 0.000 0.000 0.271 34 Q C -0.655 175.348 176.000 0.005 0.000 1.046 34 Q CA -0.736 55.072 55.803 0.008 0.000 0.798 34 Q CB 2.114 30.856 28.738 0.007 0.000 1.286 34 Q HN 0.541 nan 8.270 nan 0.000 0.435 35 R N 0.901 121.403 120.500 0.003 0.000 2.774 35 R HA 0.602 4.942 4.340 0.000 0.000 0.272 35 R C -0.794 175.506 176.300 -0.001 0.000 1.000 35 R CA -0.830 55.270 56.100 0.001 0.000 0.906 35 R CB 1.921 32.220 30.300 -0.000 0.000 1.227 35 R HN 0.715 nan 8.270 nan 0.000 0.468 36 G N 1.112 109.911 108.800 -0.003 0.000 2.351 36 G HA2 0.181 4.141 3.960 0.000 0.000 0.287 36 G HA3 0.181 4.141 3.960 0.000 0.000 0.287 36 G C -0.050 174.846 174.900 -0.007 0.000 1.159 36 G CA -0.083 45.014 45.100 -0.004 0.000 0.929 36 G HN 0.486 nan 8.290 nan 0.000 0.435 37 K N 1.333 121.727 120.400 -0.009 0.000 2.477 37 K HA 0.083 4.403 4.320 0.000 0.000 0.208 37 K C 0.679 177.271 176.600 -0.014 0.000 1.117 37 K CA -0.459 55.820 56.287 -0.013 0.000 1.039 37 K CB 0.386 32.875 32.500 -0.017 0.000 0.937 37 K HN 0.441 nan 8.250 nan 0.000 0.570 38 N N 1.994 120.688 118.700 -0.011 0.000 2.782 38 N HA -0.187 4.553 4.740 0.000 0.000 0.251 38 N C -0.558 174.945 175.510 -0.011 0.000 1.101 38 N CA 0.906 53.950 53.050 -0.010 0.000 0.764 38 N CB -0.542 37.938 38.487 -0.011 0.000 1.122 38 N HN 0.295 nan 8.380 nan 0.000 0.561 39 R N -2.332 118.162 120.500 -0.010 0.000 3.772 39 R HA -0.165 4.175 4.340 0.000 0.000 0.499 39 R C 1.121 177.412 176.300 -0.014 0.000 0.241 39 R CA 2.182 58.276 56.100 -0.009 0.000 1.562 39 R CB -1.568 28.729 30.300 -0.005 0.000 0.987 39 R HN 1.185 nan 8.270 nan 0.000 0.571 40 G N -1.454 107.339 108.800 -0.011 0.000 2.500 40 G HA2 -0.244 3.716 3.960 0.000 0.000 0.209 40 G HA3 -0.244 3.716 3.960 0.000 0.000 0.209 40 G C -0.653 174.236 174.900 -0.018 0.000 1.283 40 G CA -0.055 45.036 45.100 -0.015 0.000 0.960 40 G HN 1.118 nan 8.290 nan 0.000 0.528 41 c N 2.245 120.830 118.600 -0.025 0.000 2.136 41 c HA 0.667 5.237 4.570 0.000 0.000 0.381 41 c C 1.086 175.144 174.090 -0.054 0.000 1.039 41 c CA 0.022 56.332 56.329 -0.032 0.000 1.491 41 c CB -1.913 40.580 42.510 -0.028 0.000 1.663 41 c HN 1.567 nan 8.230 nan 0.000 0.470 42 V N 4.427 124.302 119.914 -0.065 0.000 2.863 42 V HA 0.656 4.776 4.120 0.000 0.000 0.307 42 V C -0.237 175.768 176.094 -0.148 0.000 1.061 42 V CA -0.804 61.439 62.300 -0.094 0.000 1.024 42 V CB 1.411 33.181 31.823 -0.088 0.000 1.049 42 V HN 0.640 nan 8.190 nan 0.000 0.471 43 L N 3.068 124.190 121.223 -0.169 0.000 2.312 43 L HA 0.788 5.128 4.340 0.000 0.000 0.281 43 L C 0.104 176.790 176.870 -0.307 0.000 1.070 43 L CA 0.846 55.544 54.840 -0.236 0.000 0.805 43 L CB 1.367 43.315 42.059 -0.185 0.000 1.174 43 L HN 1.059 nan 8.230 nan 0.000 0.434 44 T N 3.882 118.127 114.554 -0.514 0.000 2.909 44 T HA 0.855 5.206 4.350 0.000 0.000 0.299 44 T C -0.994 173.398 174.700 -0.513 0.000 1.073 44 T CA -0.413 61.343 62.100 -0.574 0.000 0.999 44 T CB 1.718 70.107 68.868 -0.798 0.000 1.098 44 T HN 0.821 nan 8.240 nan 0.000 0.477 45 A N 2.287 124.983 122.820 -0.207 0.000 2.386 45 A HA 0.923 5.243 4.320 0.000 0.000 0.311 45 A C -1.079 176.579 177.584 0.124 0.000 1.068 45 A CA -0.795 51.219 52.037 -0.038 0.000 0.743 45 A CB 0.949 19.927 19.000 -0.037 0.000 1.258 45 A HN 0.940 nan 8.150 nan 0.000 0.429 46 I N 1.614 122.326 120.570 0.236 0.000 2.656 46 I HA 0.314 4.484 4.170 0.000 0.000 0.292 46 I C -0.852 175.446 176.117 0.302 0.000 1.144 46 I CA -0.444 61.020 61.300 0.274 0.000 1.038 46 I CB 1.815 40.011 38.000 0.326 0.000 1.244 46 I HN 0.934 nan 8.210 nan 0.000 0.420 47 H N 8.007 127.155 119.070 0.130 0.000 2.668 47 H HA 0.535 5.091 4.556 0.000 0.000 0.303 47 H C -1.680 173.701 175.328 0.089 0.000 1.074 47 H CA -0.483 55.628 56.048 0.105 0.000 1.406 47 H CB 0.887 30.692 29.762 0.072 0.000 1.442 47 H HN 0.489 nan 8.280 nan 0.000 0.482 48 L N 4.377 125.667 121.223 0.113 0.000 2.409 48 L HA 0.244 4.584 4.340 0.000 0.000 0.262 48 L C -0.074 176.765 176.870 -0.052 0.000 0.992 48 L CA -1.223 53.601 54.840 -0.027 0.000 0.817 48 L CB 2.190 44.267 42.059 0.031 0.000 1.350 48 L HN 0.717 nan 8.230 nan 0.000 0.411 49 N N 0.345 118.981 118.700 -0.107 0.000 2.453 49 N HA 0.046 4.786 4.740 0.000 0.000 0.253 49 N C 0.882 176.324 175.510 -0.113 0.000 1.252 49 N CA -0.121 52.870 53.050 -0.099 0.000 0.917 49 N CB 2.072 40.498 38.487 -0.102 0.000 1.117 49 N HN 0.337 nan 8.380 nan 0.000 0.442 50 V N 1.261 121.072 119.914 -0.172 0.000 2.626 50 V HA -0.205 3.915 4.120 0.000 0.000 0.252 50 V C 2.249 178.229 176.094 -0.190 0.000 1.067 50 V CA 2.017 64.155 62.300 -0.269 0.000 1.081 50 V CB -0.863 30.586 31.823 -0.623 0.000 0.686 50 V HN 0.812 nan 8.190 nan 0.000 0.468 51 T N -2.463 112.004 114.554 -0.146 0.000 2.951 51 T HA -0.169 4.181 4.350 0.000 0.000 0.268 51 T C 1.461 176.108 174.700 -0.089 0.000 1.073 51 T CA 1.216 63.259 62.100 -0.095 0.000 1.134 51 T CB -0.377 68.445 68.868 -0.077 0.000 0.884 51 T HN 0.397 nan 8.240 nan 0.000 0.479 52 D N 1.702 122.042 120.400 -0.099 0.000 2.218 52 D HA 0.005 4.645 4.640 0.000 0.000 0.204 52 D C 1.918 178.142 176.300 -0.126 0.000 0.976 52 D CA 0.593 54.531 54.000 -0.103 0.000 0.853 52 D CB -0.281 40.458 40.800 -0.101 0.000 0.939 52 D HN 0.409 nan 8.370 nan 0.000 0.481 53 L N -0.157 120.987 121.223 -0.132 0.000 2.465 53 L HA 0.029 4.369 4.340 0.000 0.000 0.224 53 L C 1.512 178.318 176.870 -0.106 0.000 1.145 53 L CA 0.540 55.290 54.840 -0.149 0.000 0.834 53 L CB -0.627 41.366 42.059 -0.110 0.000 0.944 53 L HN 0.084 nan 8.230 nan 0.000 0.451 54 G N 0.807 109.553 108.800 -0.089 0.000 2.283 54 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 54 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 54 G C 0.574 175.416 174.900 -0.098 0.000 1.029 54 G CA 0.330 45.378 45.100 -0.087 0.000 0.840 54 G HN 0.407 nan 8.290 nan 0.000 0.505 55 L N -0.582 120.583 121.223 -0.097 0.000 2.628 55 L HA 0.451 4.791 4.340 0.000 0.000 0.229 55 L C 1.940 178.536 176.870 -0.456 0.000 1.137 55 L CA 0.592 55.331 54.840 -0.168 0.000 0.909 55 L CB 0.202 42.265 42.059 0.007 0.000 1.137 55 L HN 0.907 nan 8.230 nan 0.000 0.470 56 G N -0.972 107.611 108.800 -0.362 0.000 2.140 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.211 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.211 56 G C -0.403 174.226 174.900 -0.452 0.000 1.013 56 G CA -0.595 44.272 45.100 -0.389 0.000 0.705 56 G HN 0.181 nan 8.290 nan 0.000 0.508 57 Y N 0.558 120.809 120.300 -0.082 0.000 2.352 57 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 57 Y C 0.590 176.447 175.900 -0.072 0.000 0.992 57 Y CA -1.274 56.782 58.100 -0.074 0.000 1.100 57 Y CB 1.341 39.749 38.460 -0.086 0.000 1.192 57 Y HN 0.184 nan 8.280 nan 0.000 0.458 58 E N 2.341 122.624 120.200 0.138 0.000 2.055 58 E HA 0.418 4.768 4.350 0.000 0.000 0.274 58 E C -0.432 176.213 176.600 0.074 0.000 0.949 58 E CA -0.343 56.098 56.400 0.067 0.000 0.775 58 E CB 1.460 31.191 29.700 0.052 0.000 1.097 58 E HN 0.631 nan 8.360 nan 0.000 0.404 59 T N 1.075 115.635 114.554 0.010 0.000 2.718 59 T HA 0.212 4.562 4.350 0.000 0.000 0.306 59 T C -0.495 174.176 174.700 -0.048 0.000 1.485 59 T CA -0.636 61.459 62.100 -0.010 0.000 0.997 59 T CB 1.218 70.064 68.868 -0.036 0.000 1.504 59 T HN 0.207 nan 8.240 nan 0.000 0.497 60 K N 0.603 120.982 120.400 -0.035 0.000 2.374 60 K HA 0.294 4.614 4.320 0.000 0.000 0.202 60 K C 0.274 176.852 176.600 -0.036 0.000 1.040 60 K CA -0.070 56.197 56.287 -0.034 0.000 1.085 60 K CB 0.633 33.127 32.500 -0.011 0.000 0.873 60 K HN 0.593 nan 8.250 nan 0.000 0.539 61 E N 1.601 121.769 120.200 -0.054 0.000 2.392 61 E HA 0.086 4.436 4.350 0.000 0.000 0.259 61 E C -0.171 176.389 176.600 -0.066 0.000 1.108 61 E CA 0.371 56.752 56.400 -0.032 0.000 0.916 61 E CB 0.860 30.568 29.700 0.013 0.000 0.989 61 E HN 0.126 nan 8.360 nan 0.000 0.432 62 E N 0.658 120.865 120.200 0.012 0.000 2.404 62 E HA 0.699 5.049 4.350 0.000 0.000 0.264 62 E C -0.621 176.041 176.600 0.103 0.000 0.946 62 E CA -0.851 55.580 56.400 0.052 0.000 0.806 62 E CB 1.806 31.594 29.700 0.147 0.000 1.334 62 E HN 0.351 nan 8.360 nan 0.000 0.429 63 L N -2.575 118.754 121.223 0.177 0.000 2.775 63 L HA 0.582 4.923 4.340 0.000 0.000 0.263 63 L C -1.530 175.513 176.870 0.288 0.000 1.017 63 L CA -1.223 53.745 54.840 0.212 0.000 0.891 63 L CB 1.332 43.514 42.059 0.206 0.000 1.482 63 L HN 0.361 nan 8.230 nan 0.000 0.410 64 I N 2.244 122.958 120.570 0.240 0.000 2.331 64 I HA 0.394 4.564 4.170 0.000 0.000 0.292 64 I C -0.766 175.528 176.117 0.295 0.000 0.998 64 I CA -0.017 61.422 61.300 0.232 0.000 1.267 64 I CB 1.045 39.113 38.000 0.114 0.000 1.386 64 I HN 0.583 nan 8.210 nan 0.000 0.476 65 F N 7.309 127.354 119.950 0.159 0.000 2.482 65 F HA 0.558 5.085 4.527 0.000 0.000 0.331 65 F C -0.274 175.627 175.800 0.169 0.000 1.115 65 F CA -0.577 57.519 58.000 0.159 0.000 0.955 65 F CB 1.015 40.121 39.000 0.177 0.000 1.136 65 F HN 0.382 nan 8.300 nan 0.000 0.452 66 R N 5.805 125.923 120.500 -0.636 0.000 2.562 66 R HA 0.414 4.754 4.340 0.000 0.000 0.298 66 R C -1.702 174.194 176.300 -0.672 0.000 0.961 66 R CA -0.886 54.900 56.100 -0.525 0.000 0.881 66 R CB 2.166 32.285 30.300 -0.303 0.000 1.159 66 R HN 0.799 nan 8.270 nan 0.000 0.450 67 Y N -1.887 118.108 120.300 -0.509 0.000 2.581 67 Y HA 0.565 5.115 4.550 0.000 0.000 0.345 67 Y C -0.921 174.888 175.900 -0.151 0.000 1.036 67 Y CA -1.460 56.450 58.100 -0.317 0.000 1.042 67 Y CB 0.956 39.317 38.460 -0.166 0.000 1.289 67 Y HN 0.376 nan 8.280 nan 0.000 0.471 68 c N 3.104 121.707 118.600 0.005 0.000 2.273 68 c HA 0.841 5.411 4.570 0.000 0.000 0.328 68 c C -0.253 173.880 174.090 0.073 0.000 1.275 68 c CA -0.310 55.993 56.329 -0.043 0.000 1.704 68 c CB -0.520 41.961 42.510 -0.049 0.000 2.326 68 c HN 0.856 nan 8.230 nan 0.000 0.517 69 S N 2.155 117.868 115.700 0.022 0.000 2.541 69 S HA 0.961 5.431 4.470 0.000 0.000 0.271 69 S C -0.687 173.930 174.600 0.029 0.000 1.133 69 S CA 0.095 58.347 58.200 0.086 0.000 0.876 69 S CB 1.733 65.061 63.200 0.213 0.000 1.105 69 S HN 2.115 nan 8.310 nan 0.000 0.470 70 G N 0.425 109.249 108.800 0.039 0.000 2.334 70 G HA2 0.333 4.293 3.960 0.000 0.000 0.566 70 G HA3 0.333 4.293 3.960 0.000 0.000 0.566 70 G C -0.720 174.190 174.900 0.018 0.000 1.413 70 G CA -0.384 44.728 45.100 0.020 0.000 0.993 70 G HN 1.373 nan 8.290 nan 0.000 0.642 71 S N -1.265 114.443 115.700 0.013 0.000 2.531 71 S HA 0.532 5.002 4.470 0.000 0.000 0.279 71 S C 0.530 175.133 174.600 0.006 0.000 1.305 71 S CA 0.533 58.739 58.200 0.011 0.000 1.058 71 S CB -0.108 63.097 63.200 0.009 0.000 0.899 71 S HN 2.214 nan 8.310 nan 0.000 0.493 72 c N 3.747 122.351 118.600 0.008 0.000 3.280 72 c HA 0.591 5.161 4.570 0.000 0.000 0.334 72 c C -1.095 173.000 174.090 0.009 0.000 0.977 72 c CA -0.738 55.593 56.329 0.005 0.000 1.264 72 c CB -0.535 41.975 42.510 0.001 0.000 1.688 72 c HN 0.751 nan 8.230 nan 0.000 0.592 73 D N 2.268 122.672 120.400 0.008 0.000 3.220 73 D HA 0.438 5.078 4.640 0.000 0.000 0.309 73 D C 0.763 177.066 176.300 0.004 0.000 1.276 73 D CA 0.496 54.501 54.000 0.009 0.000 0.736 73 D CB 1.052 41.857 40.800 0.009 0.000 1.304 73 D HN 0.773 nan 8.370 nan 0.000 0.582 74 A N 0.496 123.319 122.820 0.004 0.000 2.370 74 A HA 0.577 4.897 4.320 0.000 0.000 0.238 74 A C 1.170 178.754 177.584 0.000 0.000 1.289 74 A CA 0.421 52.459 52.037 0.001 0.000 0.885 74 A CB -0.301 18.699 19.000 0.000 0.000 0.961 74 A HN 0.856 nan 8.150 nan 0.000 0.499 75 A N -0.014 122.807 122.820 0.002 0.000 2.416 75 A HA -0.176 4.144 4.320 0.000 0.000 0.293 75 A C 0.831 178.420 177.584 0.008 0.000 1.452 75 A CA 1.207 53.244 52.037 0.000 0.000 0.738 75 A CB -2.061 16.930 19.000 -0.015 0.000 1.123 75 A HN 0.638 nan 8.150 nan 0.000 0.389 76 E N 0.488 120.699 120.200 0.018 0.000 2.012 76 E HA -0.007 4.343 4.350 0.000 0.000 0.197 76 E C 1.461 178.078 176.600 0.028 0.000 1.007 76 E CA 1.603 58.015 56.400 0.020 0.000 0.816 76 E CB -0.249 29.464 29.700 0.021 0.000 0.762 76 E HN 0.923 nan 8.360 nan 0.000 0.451 77 T N -0.971 113.612 114.554 0.048 0.000 2.874 77 T HA 0.107 4.457 4.350 0.000 0.000 0.281 77 T C 1.212 175.951 174.700 0.065 0.000 0.994 77 T CA 0.042 62.180 62.100 0.063 0.000 1.015 77 T CB 0.953 69.878 68.868 0.095 0.000 1.028 77 T HN 0.085 nan 8.240 nan 0.000 0.523 78 T N 2.085 116.680 114.554 0.068 0.000 2.720 78 T HA -0.136 4.214 4.350 0.000 0.000 0.268 78 T C 1.420 176.166 174.700 0.078 0.000 1.037 78 T CA 1.946 64.082 62.100 0.059 0.000 1.144 78 T CB -0.668 68.234 68.868 0.057 0.000 0.864 78 T HN 0.711 nan 8.240 nan 0.000 0.444 79 Y N 2.381 122.682 120.300 0.001 0.000 2.128 79 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 79 Y C 1.971 177.873 175.900 0.002 0.000 1.154 79 Y CA 1.599 59.701 58.100 0.002 0.000 1.149 79 Y CB -0.402 38.060 38.460 0.003 0.000 0.976 79 Y HN 0.135 nan 8.280 nan 0.000 0.505 80 D N -0.236 120.143 120.400 -0.035 0.000 2.234 80 D HA -0.097 4.543 4.640 0.000 0.000 0.205 80 D C 1.960 178.197 176.300 -0.107 0.000 0.962 80 D CA 1.025 54.958 54.000 -0.112 0.000 0.855 80 D CB -0.105 40.707 40.800 0.020 0.000 0.951 80 D HN 0.421 nan 8.370 nan 0.000 0.500 81 K N 0.401 120.766 120.400 -0.059 0.000 2.057 81 K HA -0.029 4.291 4.320 0.000 0.000 0.207 81 K C 2.239 178.793 176.600 -0.077 0.000 1.049 81 K CA 0.591 56.849 56.287 -0.050 0.000 0.931 81 K CB 0.019 32.507 32.500 -0.021 0.000 0.714 81 K HN 0.135 nan 8.250 nan 0.000 0.440 82 I N 1.236 121.744 120.570 -0.103 0.000 2.208 82 I HA -0.314 3.856 4.170 0.000 0.000 0.245 82 I C 2.185 178.212 176.117 -0.151 0.000 1.097 82 I CA 1.264 62.495 61.300 -0.115 0.000 1.363 82 I CB -0.258 37.676 38.000 -0.110 0.000 1.051 82 I HN 0.144 nan 8.210 nan 0.000 0.413 83 L N 0.352 121.433 121.223 -0.236 0.000 2.017 83 L HA -0.233 4.107 4.340 0.000 0.000 0.208 83 L C 2.611 179.410 176.870 -0.118 0.000 1.073 83 L CA 1.447 56.160 54.840 -0.211 0.000 0.745 83 L CB -0.526 41.360 42.059 -0.289 0.000 0.894 83 L HN 0.164 nan 8.230 nan 0.000 0.432 84 K N 0.112 120.454 120.400 -0.097 0.000 2.063 84 K HA -0.182 4.138 4.320 0.000 0.000 0.208 84 K C 1.931 178.502 176.600 -0.049 0.000 1.048 84 K CA 1.610 57.861 56.287 -0.060 0.000 0.928 84 K CB 0.052 32.524 32.500 -0.047 0.000 0.713 84 K HN 0.237 nan 8.250 nan 0.000 0.442 85 N N 0.376 119.045 118.700 -0.052 0.000 2.216 85 N HA -0.127 4.613 4.740 0.000 0.000 0.183 85 N C 1.470 176.958 175.510 -0.037 0.000 1.017 85 N CA 0.769 53.796 53.050 -0.039 0.000 0.861 85 N CB -0.165 38.301 38.487 -0.035 0.000 0.986 85 N HN 0.079 nan 8.380 nan 0.000 0.428 86 L N 0.341 121.535 121.223 -0.049 0.000 2.291 86 L HA 0.046 4.386 4.340 0.000 0.000 0.214 86 L C 2.229 179.079 176.870 -0.034 0.000 1.120 86 L CA 1.042 55.857 54.840 -0.042 0.000 0.799 86 L CB -0.531 41.496 42.059 -0.054 0.000 0.925 86 L HN 0.076 nan 8.230 nan 0.000 0.446 87 S N -1.156 114.522 115.700 -0.037 0.000 2.404 87 S HA -0.094 4.376 4.470 0.000 0.000 0.223 87 S C 2.258 176.846 174.600 -0.021 0.000 1.040 87 S CA 0.339 58.523 58.200 -0.028 0.000 0.957 87 S CB -0.115 63.067 63.200 -0.030 0.000 0.826 87 S HN 0.400 nan 8.310 nan 0.000 0.491 88 R N 1.708 122.195 120.500 -0.022 0.000 2.081 88 R HA -0.101 4.239 4.340 0.000 0.000 0.235 88 R C 1.232 177.523 176.300 -0.014 0.000 1.131 88 R CA 1.929 58.019 56.100 -0.017 0.000 0.960 88 R CB -0.506 29.784 30.300 -0.017 0.000 0.856 88 R HN 0.624 nan 8.270 nan 0.000 0.436 89 N N -0.349 118.342 118.700 -0.015 0.000 2.362 89 N HA -0.019 4.721 4.740 0.000 0.000 0.204 89 N C 0.746 176.250 175.510 -0.011 0.000 1.166 89 N CA 1.035 54.078 53.050 -0.012 0.000 0.831 89 N CB 0.232 38.712 38.487 -0.012 0.000 1.008 89 N HN 0.379 nan 8.380 nan 0.000 0.472 90 R N -0.194 120.299 120.500 -0.012 0.000 3.953 90 R HA -0.245 4.095 4.340 0.000 0.000 0.448 90 R C 1.637 177.931 176.300 -0.009 0.000 1.016 90 R CA 1.575 57.670 56.100 -0.009 0.000 1.398 90 R CB -2.943 27.353 30.300 -0.007 0.000 2.021 90 R HN 0.355 nan 8.270 nan 0.000 0.538 91 R N 0.064 120.558 120.500 -0.011 0.000 2.105 91 R HA 0.093 4.433 4.340 0.000 0.000 0.239 91 R C 2.328 178.623 176.300 -0.009 0.000 1.135 91 R CA 1.820 57.914 56.100 -0.009 0.000 0.967 91 R CB -0.547 29.747 30.300 -0.011 0.000 0.861 91 R HN 0.698 nan 8.270 nan 0.000 0.442 92 L N -0.431 120.784 121.223 -0.013 0.000 2.005 92 L HA -0.204 4.136 4.340 0.000 0.000 0.207 92 L C 1.690 178.556 176.870 -0.006 0.000 1.072 92 L CA 1.471 56.305 54.840 -0.011 0.000 0.744 92 L CB 0.022 42.070 42.059 -0.019 0.000 0.895 92 L HN -0.005 nan 8.230 nan 0.000 0.433 93 V N -2.505 117.405 119.914 -0.006 0.000 0.378 93 V HA -0.353 3.767 4.120 0.000 0.000 0.092 93 V C 0.584 176.676 176.094 -0.003 0.000 2.764 93 V CA 0.725 63.023 62.300 -0.003 0.000 3.825 93 V CB -1.292 30.531 31.823 -0.000 0.000 1.078 93 V HN 0.561 nan 8.190 nan 0.000 1.135 94 S N -0.516 115.182 115.700 -0.004 0.000 3.727 94 S HA -0.189 4.281 4.470 0.000 0.000 0.444 94 S C 0.700 175.301 174.600 0.001 0.000 0.867 94 S CA 1.776 59.973 58.200 -0.004 0.000 1.324 94 S CB -1.984 61.212 63.200 -0.008 0.000 0.890 94 S HN 1.532 nan 8.310 nan 0.000 0.599 95 D N 1.692 122.095 120.400 0.005 0.000 2.081 95 D HA 0.185 4.825 4.640 0.000 0.000 0.194 95 D C 1.596 177.902 176.300 0.010 0.000 0.986 95 D CA 1.985 55.989 54.000 0.007 0.000 0.837 95 D CB -0.415 40.391 40.800 0.010 0.000 0.985 95 D HN 1.160 nan 8.370 nan 0.000 0.448 96 K N -0.449 119.959 120.400 0.013 0.000 2.589 96 K HA 0.588 4.908 4.320 0.000 0.000 0.198 96 K C 0.554 177.167 176.600 0.022 0.000 1.114 96 K CA 0.413 56.710 56.287 0.017 0.000 1.070 96 K CB -0.146 32.365 32.500 0.019 0.000 0.860 96 K HN 0.772 nan 8.250 nan 0.000 0.536 97 V N -0.154 119.771 119.914 0.019 0.000 2.655 97 V HA 0.725 4.845 4.120 0.000 0.000 0.300 97 V C 0.730 176.833 176.094 0.016 0.000 1.044 97 V CA -0.275 62.038 62.300 0.021 0.000 1.095 97 V CB 0.866 32.692 31.823 0.006 0.000 0.952 97 V HN 0.464 nan 8.190 nan 0.000 0.485 98 G N 2.908 111.725 108.800 0.029 0.000 2.696 98 G HA2 0.541 4.501 3.960 0.000 0.000 0.295 98 G HA3 0.541 4.501 3.960 0.000 0.000 0.295 98 G C -1.044 173.879 174.900 0.040 0.000 1.398 98 G CA -0.758 44.357 45.100 0.026 0.000 0.920 98 G HN 0.615 nan 8.290 nan 0.000 0.492 99 Q N -0.289 119.527 119.800 0.026 0.000 2.214 99 Q HA 0.590 4.930 4.340 0.000 0.000 0.168 99 Q C 0.761 176.797 176.000 0.059 0.000 1.047 99 Q CA -0.515 55.310 55.803 0.037 0.000 1.102 99 Q CB 0.789 29.531 28.738 0.007 0.000 1.458 99 Q HN 0.736 nan 8.270 nan 0.000 0.561 100 A N 0.152 123.007 122.820 0.059 0.000 2.498 100 A HA 0.166 4.486 4.320 0.000 0.000 0.239 100 A C -0.399 177.209 177.584 0.039 0.000 1.068 100 A CA -0.090 51.980 52.037 0.055 0.000 0.766 100 A CB -0.070 18.958 19.000 0.047 0.000 1.003 100 A HN 0.616 nan 8.150 nan 0.000 0.497 101 C N 0.942 120.264 119.300 0.036 0.000 2.493 101 C HA 0.459 4.919 4.460 0.000 0.000 0.326 101 C C 0.737 175.739 174.990 0.021 0.000 1.200 101 C CA -0.746 58.290 59.018 0.031 0.000 1.739 101 C CB 0.989 28.752 27.740 0.037 0.000 2.300 101 C HN 0.923 nan 8.230 nan 0.000 0.500 102 c N 5.772 124.383 118.600 0.019 0.000 2.428 102 c HA 0.345 4.915 4.570 0.000 0.000 0.362 102 c C 0.433 174.529 174.090 0.010 0.000 1.114 102 c CA 0.044 56.378 56.329 0.008 0.000 1.473 102 c CB -2.105 40.410 42.510 0.008 0.000 2.003 102 c HN 0.767 nan 8.230 nan 0.000 0.526 103 R N 4.793 125.290 120.500 -0.005 0.000 2.873 103 R HA 0.580 4.920 4.340 0.000 0.000 0.264 103 R C -2.794 173.465 176.300 -0.069 0.000 1.026 103 R CA -2.313 53.782 56.100 -0.008 0.000 1.002 103 R CB 0.810 31.117 30.300 0.012 0.000 1.174 103 R HN 0.336 nan 8.270 nan 0.000 0.488 104 P HA 0.213 nan 4.420 nan 0.000 0.276 104 P C 0.638 177.744 177.300 -0.324 0.000 1.230 104 P CA -0.088 62.838 63.100 -0.291 0.000 0.776 104 P CB 0.441 31.845 31.700 -0.494 0.000 0.888 105 I N -0.136 120.249 120.570 -0.307 0.000 3.790 105 I HA 0.507 4.677 4.170 0.000 0.000 0.305 105 I C 0.454 176.408 176.117 -0.271 0.000 1.253 105 I CA 0.120 61.286 61.300 -0.223 0.000 1.355 105 I CB 0.258 38.181 38.000 -0.128 0.000 1.137 105 I HN 0.118 nan 8.210 nan 0.000 0.435 106 A N 0.723 123.322 122.820 -0.368 0.000 2.454 106 A HA 0.774 5.094 4.320 0.000 0.000 0.302 106 A C -1.510 175.797 177.584 -0.460 0.000 1.079 106 A CA -0.329 51.532 52.037 -0.292 0.000 0.731 106 A CB 1.168 20.088 19.000 -0.134 0.000 1.299 106 A HN 0.193 nan 8.150 nan 0.000 0.413 107 F N 0.817 120.755 119.950 -0.021 0.000 2.492 107 F HA 0.400 4.927 4.527 0.000 0.000 0.327 107 F C 0.507 176.288 175.800 -0.032 0.000 1.079 107 F CA -0.368 57.613 58.000 -0.031 0.000 0.967 107 F CB 1.580 40.580 39.000 -0.001 0.000 1.169 107 F HN 0.539 nan 8.300 nan 0.000 0.472 108 D N 0.744 121.230 120.400 0.143 0.000 2.393 108 D HA 0.047 4.687 4.640 0.000 0.000 0.246 108 D C -0.362 176.011 176.300 0.121 0.000 1.275 108 D CA -0.025 54.018 54.000 0.071 0.000 0.979 108 D CB 0.546 41.345 40.800 -0.003 0.000 1.101 108 D HN 0.404 nan 8.370 nan 0.000 0.505 109 D N 0.520 120.987 120.400 0.111 0.000 2.390 109 D HA -0.010 4.630 4.640 0.000 0.000 0.236 109 D C -0.215 176.207 176.300 0.204 0.000 1.189 109 D CA 0.297 54.373 54.000 0.126 0.000 0.887 109 D CB 0.421 41.278 40.800 0.096 0.000 1.198 109 D HN 0.143 nan 8.370 nan 0.000 0.444 110 D N 0.605 121.095 120.400 0.150 0.000 2.414 110 D HA 0.173 4.813 4.640 0.000 0.000 0.242 110 D C -0.107 176.265 176.300 0.119 0.000 1.129 110 D CA 0.011 54.091 54.000 0.135 0.000 0.885 110 D CB 0.656 41.488 40.800 0.054 0.000 1.198 110 D HN 0.146 nan 8.370 nan 0.000 0.437 111 L N 1.539 122.791 121.223 0.050 0.000 2.313 111 L HA 0.364 4.704 4.340 0.000 0.000 0.283 111 L C -0.462 176.414 176.870 0.009 0.000 1.013 111 L CA -0.205 54.657 54.840 0.036 0.000 0.816 111 L CB 1.228 43.290 42.059 0.005 0.000 1.236 111 L HN 0.201 nan 8.230 nan 0.000 0.419 112 S N 3.880 119.607 115.700 0.046 0.000 2.638 112 S HA 0.841 5.311 4.470 0.000 0.000 0.298 112 S C -1.039 173.664 174.600 0.172 0.000 1.111 112 S CA -0.385 57.812 58.200 -0.004 0.000 1.027 112 S CB 1.488 64.664 63.200 -0.039 0.000 1.064 112 S HN 0.511 nan 8.310 nan 0.000 0.525 113 F N -0.325 119.674 119.950 0.082 0.000 2.703 113 F HA 0.698 5.225 4.527 -0.000 0.000 0.308 113 F C -1.920 173.928 175.800 0.081 0.000 1.126 113 F CA -1.360 56.684 58.000 0.074 0.000 0.959 113 F CB 0.634 39.622 39.000 -0.021 0.000 1.297 113 F HN 0.365 nan 8.300 nan 0.000 0.441 114 L N 3.474 124.789 121.223 0.154 0.000 2.282 114 L HA 0.501 4.841 4.340 0.000 0.000 0.288 114 L C -0.539 176.378 176.870 0.077 0.000 1.033 114 L CA -0.169 54.556 54.840 -0.192 0.000 0.807 114 L CB 0.727 42.508 42.059 -0.462 0.000 1.209 114 L HN 0.811 nan 8.230 nan 0.000 0.423 115 D N 1.817 122.282 120.400 0.108 0.000 2.423 115 D HA 0.080 4.720 4.640 0.000 0.000 0.255 115 D C 0.382 176.719 176.300 0.062 0.000 1.174 115 D CA -0.297 53.815 54.000 0.188 0.000 1.008 115 D CB 0.575 41.572 40.800 0.329 0.000 1.101 115 D HN 0.497 nan 8.370 nan 0.000 0.516 116 D N -1.010 119.429 120.400 0.066 0.000 2.311 116 D HA -0.172 4.468 4.640 0.000 0.000 0.212 116 D C 0.744 177.054 176.300 0.017 0.000 0.972 116 D CA 0.934 54.951 54.000 0.029 0.000 0.887 116 D CB -0.160 40.657 40.800 0.029 0.000 0.915 116 D HN 0.430 nan 8.370 nan 0.000 0.497 117 N N 0.012 118.730 118.700 0.030 0.000 2.251 117 N HA 0.027 4.767 4.740 0.000 0.000 0.217 117 N C 0.132 175.629 175.510 -0.022 0.000 1.124 117 N CA -0.037 53.022 53.050 0.016 0.000 0.843 117 N CB -0.235 38.278 38.487 0.044 0.000 1.024 117 N HN -0.007 nan 8.380 nan 0.000 0.501 118 L N -1.336 119.849 121.223 -0.062 0.000 3.717 118 L HA -0.209 4.131 4.340 0.000 0.000 0.414 118 L C -1.052 175.706 176.870 -0.187 0.000 1.228 118 L CA -0.008 54.749 54.840 -0.139 0.000 0.918 118 L CB -2.299 39.703 42.059 -0.094 0.000 1.865 118 L HN -0.094 nan 8.230 nan 0.000 0.922 119 V N -0.747 119.056 119.914 -0.185 0.000 2.513 119 V HA 0.464 4.584 4.120 0.000 0.000 0.299 119 V C 0.162 175.988 176.094 -0.446 0.000 1.035 119 V CA -0.626 61.526 62.300 -0.247 0.000 0.889 119 V CB 1.714 33.450 31.823 -0.145 0.000 0.988 119 V HN 0.038 nan 8.190 nan 0.000 0.440 120 Y N 3.602 123.656 120.300 -0.409 0.000 2.307 120 Y HA 0.539 5.089 4.550 0.000 0.000 0.324 120 Y C 0.704 176.062 175.900 -0.903 0.000 1.238 120 Y CA 0.038 57.844 58.100 -0.491 0.000 1.280 120 Y CB 0.832 39.111 38.460 -0.302 0.000 1.248 120 Y HN 0.588 nan 8.280 nan 0.000 0.508 121 H N 2.075 120.872 119.070 -0.455 0.000 3.012 121 H HA 0.494 5.050 4.556 0.000 0.000 0.367 121 H C -1.538 173.390 175.328 -0.667 0.000 1.211 121 H CA -0.790 54.866 56.048 -0.652 0.000 1.139 121 H CB 2.135 31.241 29.762 -1.094 0.000 1.838 121 H HN 0.412 nan 8.280 nan 0.000 0.550 122 I N 2.199 122.615 120.570 -0.256 0.000 2.498 122 I HA 0.215 4.385 4.170 0.000 0.000 0.290 122 I C -0.348 175.704 176.117 -0.108 0.000 1.032 122 I CA -0.316 60.874 61.300 -0.182 0.000 1.073 122 I CB 1.928 39.864 38.000 -0.107 0.000 1.251 122 I HN 0.199 nan 8.210 nan 0.000 0.426 123 L N 6.345 127.499 121.223 -0.115 0.000 2.275 123 L HA 0.608 4.948 4.340 0.000 0.000 0.288 123 L C -0.029 176.804 176.870 -0.062 0.000 1.046 123 L CA -0.472 54.297 54.840 -0.118 0.000 0.805 123 L CB 0.711 42.562 42.059 -0.347 0.000 1.193 123 L HN 0.544 nan 8.230 nan 0.000 0.426 124 R N 2.467 122.988 120.500 0.035 0.000 2.711 124 R HA 0.438 4.778 4.340 0.000 0.000 0.284 124 R C -0.526 175.809 176.300 0.058 0.000 0.968 124 R CA -1.127 55.020 56.100 0.078 0.000 0.924 124 R CB 1.425 31.734 30.300 0.014 0.000 1.162 124 R HN 0.368 nan 8.270 nan 0.000 0.465 125 K N 2.000 122.384 120.400 -0.025 0.000 3.278 125 K HA -0.214 4.106 4.320 0.000 0.000 0.270 125 K C 0.567 177.020 176.600 -0.245 0.000 0.955 125 K CA 1.043 57.034 56.287 -0.493 0.000 0.723 125 K CB -1.066 30.944 32.500 -0.816 0.000 1.382 125 K HN 0.818 nan 8.250 nan 0.000 0.461 126 H N -2.352 116.734 119.070 0.028 0.000 2.788 126 H HA 0.194 4.750 4.556 0.000 0.000 0.262 126 H C 0.242 175.824 175.328 0.423 0.000 0.968 126 H CA 0.366 56.540 56.048 0.210 0.000 1.218 126 H CB 0.791 30.674 29.762 0.202 0.000 1.443 126 H HN 0.119 nan 8.280 nan 0.000 0.478 127 S N 0.508 116.048 115.700 -0.265 0.000 2.526 127 S HA 0.685 5.156 4.470 0.000 0.000 0.293 127 S C -0.696 173.880 174.600 -0.039 0.000 1.092 127 S CA -0.191 57.877 58.200 -0.221 0.000 0.980 127 S CB 1.534 64.489 63.200 -0.408 0.000 1.048 127 S HN 0.639 nan 8.310 nan 0.000 0.483 128 A N 3.487 126.215 122.820 -0.153 0.000 2.388 128 A HA 0.452 4.772 4.320 0.000 0.000 0.257 128 A C 0.916 178.383 177.584 -0.195 0.000 1.095 128 A CA -0.347 51.562 52.037 -0.213 0.000 0.791 128 A CB 0.427 19.279 19.000 -0.245 0.000 1.029 128 A HN 1.016 nan 8.150 nan 0.000 0.489 129 K N 1.314 121.596 120.400 -0.197 0.000 2.190 129 K HA 0.130 4.450 4.320 0.000 0.000 0.202 129 K C 0.472 176.982 176.600 -0.149 0.000 1.045 129 K CA 0.524 56.728 56.287 -0.139 0.000 0.976 129 K CB 0.201 32.648 32.500 -0.088 0.000 0.849 129 K HN 0.763 nan 8.250 nan 0.000 0.468 130 R N -0.300 120.092 120.500 -0.180 0.000 2.807 130 R HA 0.437 4.777 4.340 0.000 0.000 0.276 130 R C -1.287 174.908 176.300 -0.174 0.000 0.979 130 R CA -0.926 55.082 56.100 -0.153 0.000 0.928 130 R CB 2.233 32.461 30.300 -0.120 0.000 1.191 130 R HN 0.109 nan 8.270 nan 0.000 0.471 131 c N 0.787 119.306 118.600 -0.135 0.000 2.507 131 c HA 0.918 5.488 4.570 0.000 0.000 0.319 131 c C 0.296 174.334 174.090 -0.087 0.000 1.208 131 c CA -0.551 55.705 56.329 -0.120 0.000 1.619 131 c CB 1.361 43.804 42.510 -0.112 0.000 2.230 131 c HN 0.983 nan 8.230 nan 0.000 0.492 132 G N 0.397 109.153 108.800 -0.073 0.000 2.684 132 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 132 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 132 G C -1.527 173.354 174.900 -0.032 0.000 1.425 132 G CA -0.368 44.703 45.100 -0.049 0.000 0.822 132 G HN 0.799 nan 8.290 nan 0.000 0.482 133 c N 1.278 119.868 118.600 -0.017 0.000 2.246 133 c HA 0.688 5.258 4.570 0.000 0.000 0.329 133 c C 0.729 174.822 174.090 0.006 0.000 1.221 133 c CA -0.544 55.784 56.329 -0.002 0.000 1.697 133 c CB -2.094 40.419 42.510 0.005 0.000 2.312 133 c HN 0.644 nan 8.230 nan 0.000 0.509 134 I N 0.000 120.576 120.570 0.010 0.000 2.984 134 I HA 0.000 4.170 4.170 0.000 0.000 0.288 134 I CA 0.000 61.308 61.300 0.013 0.000 1.566 134 I CB 0.000 38.000 38.000 0.001 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494