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 2bcc_1_F DATA FIRST_RESID 10 DATA SEQUENCE SRWLEGIRKW YYNAAGFNKY GLMRDDTIYE NDDVKEAIRR LPENLYDDRM DATA SEQUENCE FRIKRALDLN MRQQILPKEQ WTKYEEDVPY LEPYLKEVIR ERKEREEWDK 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.503 174.600 -0.162 0.000 1.055 10 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 10 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 11 R N 1.110 121.599 120.500 -0.017 0.000 2.363 11 R HA 0.523 4.863 4.340 0.000 0.000 0.297 11 R C -0.561 175.895 176.300 0.261 0.000 1.208 11 R CA -0.416 55.703 56.100 0.032 0.000 1.121 11 R CB -1.087 29.227 30.300 0.024 0.000 1.124 11 R HN 0.524 nan 8.270 nan 0.000 0.561 12 W N 2.267 123.574 121.300 0.012 0.000 2.580 12 W HA -0.141 4.519 4.660 0.000 0.000 0.337 12 W C 0.416 176.954 176.519 0.032 0.000 1.088 12 W CA -0.536 56.823 57.345 0.023 0.000 1.189 12 W CB 0.353 29.828 29.460 0.026 0.000 1.131 12 W HN 0.555 nan 8.180 nan 0.000 0.563 13 L N 3.087 124.447 121.223 0.227 0.000 2.141 13 L HA -0.243 4.097 4.340 0.000 0.000 0.209 13 L C 2.433 179.370 176.870 0.111 0.000 1.094 13 L CA 1.794 56.708 54.840 0.123 0.000 0.763 13 L CB -1.035 41.052 42.059 0.047 0.000 0.908 13 L HN 0.499 nan 8.230 nan 0.000 0.437 14 E N 0.170 120.410 120.200 0.067 0.000 2.038 14 E HA -0.187 4.163 4.350 0.000 0.000 0.195 14 E C 2.283 178.962 176.600 0.132 0.000 1.000 14 E CA 1.774 58.215 56.400 0.068 0.000 0.803 14 E CB -0.854 28.820 29.700 -0.044 0.000 0.750 14 E HN 0.315 nan 8.360 nan 0.000 0.448 15 G N 0.872 109.821 108.800 0.249 0.000 2.440 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 15 G C 1.802 176.795 174.900 0.155 0.000 1.154 15 G CA 1.155 46.371 45.100 0.194 0.000 0.767 15 G HN 0.349 nan 8.290 nan 0.000 0.552 16 I N 0.262 120.939 120.570 0.178 0.000 2.099 16 I HA -0.218 3.952 4.170 0.000 0.000 0.239 16 I C 3.067 179.324 176.117 0.233 0.000 1.066 16 I CA 1.350 62.786 61.300 0.226 0.000 1.324 16 I CB -0.330 37.785 38.000 0.192 0.000 1.037 16 I HN 0.116 nan 8.210 nan 0.000 0.401 17 R N 1.000 121.573 120.500 0.122 0.000 2.119 17 R HA -0.256 4.085 4.340 0.000 0.000 0.246 17 R C 2.595 178.779 176.300 -0.192 0.000 1.146 17 R CA 2.368 58.504 56.100 0.059 0.000 0.962 17 R CB -0.755 29.607 30.300 0.103 0.000 0.863 17 R HN 0.419 nan 8.270 nan 0.000 0.442 18 K N 1.317 121.449 120.400 -0.447 0.000 2.148 18 K HA -0.158 4.162 4.320 0.000 0.000 0.204 18 K C 1.446 178.001 176.600 -0.075 0.000 1.050 18 K CA 1.387 57.307 56.287 -0.612 0.000 0.942 18 K CB -1.273 30.964 32.500 -0.438 0.000 0.724 18 K HN 0.529 nan 8.250 nan 0.000 0.446 19 W N -0.462 120.794 121.300 -0.075 0.000 2.282 19 W HA -0.316 4.344 4.660 0.000 0.000 0.325 19 W C 1.970 178.493 176.519 0.008 0.000 1.211 19 W CA 1.793 59.133 57.345 -0.008 0.000 1.209 19 W CB -0.658 28.820 29.460 0.030 0.000 1.185 19 W HN 0.424 nan 8.180 nan 0.000 0.454 20 Y N 0.690 120.741 120.300 -0.415 0.000 2.096 20 Y HA -0.425 4.125 4.550 0.000 0.000 0.278 20 Y C 2.788 178.454 175.900 -0.389 0.000 1.192 20 Y CA 3.135 60.935 58.100 -0.501 0.000 1.143 20 Y CB -1.512 36.888 38.460 -0.101 0.000 0.963 20 Y HN 0.240 nan 8.280 nan 0.000 0.505 21 Y N 1.146 121.342 120.300 -0.174 0.000 2.151 21 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 21 Y C 2.083 177.707 175.900 -0.459 0.000 1.166 21 Y CA 2.359 60.334 58.100 -0.209 0.000 1.163 21 Y CB -0.510 37.959 38.460 0.014 0.000 0.974 21 Y HN 0.253 nan 8.280 nan 0.000 0.511 22 N N -0.320 118.182 118.700 -0.330 0.000 2.415 22 N HA 0.015 4.755 4.740 0.000 0.000 0.176 22 N C 1.818 176.969 175.510 -0.599 0.000 1.042 22 N CA 0.809 53.636 53.050 -0.372 0.000 0.902 22 N CB -0.112 38.309 38.487 -0.110 0.000 0.986 22 N HN 0.460 nan 8.380 nan 0.000 0.447 23 A N 1.590 123.890 122.820 -0.868 0.000 1.854 23 A HA 0.111 4.431 4.320 0.000 0.000 0.214 23 A C 2.433 179.532 177.584 -0.809 0.000 1.192 23 A CA 1.534 52.966 52.037 -1.008 0.000 0.611 23 A CB -0.769 17.308 19.000 -1.539 0.000 0.832 23 A HN 0.243 nan 8.150 nan 0.000 0.442 24 A N -1.442 120.802 122.820 -0.960 0.000 1.892 24 A HA 0.188 4.508 4.320 0.000 0.000 0.218 24 A C 2.349 179.566 177.584 -0.612 0.000 1.188 24 A CA 2.363 53.941 52.037 -0.765 0.000 0.631 24 A CB -1.387 17.163 19.000 -0.750 0.000 0.822 24 A HN 2.089 nan 8.150 nan 0.000 0.447 25 G N -2.019 106.297 108.800 -0.808 0.000 2.148 25 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 25 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 25 G C 0.533 175.115 174.900 -0.530 0.000 0.981 25 G CA 0.866 45.560 45.100 -0.675 0.000 0.670 25 G HN 1.326 nan 8.290 nan 0.000 0.528 26 F N 1.453 121.219 119.950 -0.307 0.000 2.604 26 F HA 0.105 4.632 4.527 0.000 0.000 0.298 26 F C 1.799 177.509 175.800 -0.150 0.000 1.131 26 F CA 0.447 58.363 58.000 -0.140 0.000 1.457 26 F CB -0.718 38.214 39.000 -0.114 0.000 1.095 26 F HN 0.280 nan 8.300 nan 0.000 0.574 27 N N 1.797 120.294 118.700 -0.339 0.000 2.457 27 N HA -0.140 4.600 4.740 0.000 0.000 0.180 27 N C 1.112 176.481 175.510 -0.234 0.000 1.050 27 N CA 0.673 53.657 53.050 -0.111 0.000 0.906 27 N CB -0.448 37.930 38.487 -0.182 0.000 0.968 27 N HN 0.435 nan 8.380 nan 0.000 0.445 28 K N -0.354 119.685 120.400 -0.603 0.000 2.366 28 K HA -0.025 4.295 4.320 0.000 0.000 0.198 28 K C 0.718 176.939 176.600 -0.631 0.000 1.044 28 K CA 0.640 56.253 56.287 -1.124 0.000 0.973 28 K CB -0.086 31.555 32.500 -1.432 0.000 0.767 28 K HN 0.160 nan 8.250 nan 0.000 0.475 29 Y N 0.193 120.367 120.300 -0.210 0.000 2.511 29 Y HA 0.098 4.648 4.550 0.000 0.000 0.279 29 Y C 1.384 177.280 175.900 -0.007 0.000 1.157 29 Y CA 0.533 58.582 58.100 -0.085 0.000 1.300 29 Y CB 0.668 39.090 38.460 -0.063 0.000 1.052 29 Y HN 0.233 nan 8.280 nan 0.000 0.529 30 G N 0.830 109.712 108.800 0.136 0.000 2.142 30 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 30 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 30 G C -0.167 174.849 174.900 0.192 0.000 1.015 30 G CA 0.230 45.438 45.100 0.179 0.000 0.716 30 G HN 0.375 nan 8.290 nan 0.000 0.508 31 L N -2.926 118.426 121.223 0.216 0.000 2.354 31 L HA 0.922 5.262 4.340 0.000 0.000 0.269 31 L C 0.750 177.768 176.870 0.246 0.000 1.005 31 L CA -1.784 53.170 54.840 0.190 0.000 0.819 31 L CB 1.240 43.362 42.059 0.105 0.000 1.311 31 L HN -0.090 nan 8.230 nan 0.000 0.423 32 M N 1.296 121.013 119.600 0.195 0.000 2.103 32 M HA 0.214 4.694 4.480 0.000 0.000 0.291 32 M C 1.320 177.564 176.300 -0.094 0.000 1.216 32 M CA 0.110 55.518 55.300 0.179 0.000 1.132 32 M CB 0.250 32.934 32.600 0.141 0.000 1.396 32 M HN 0.839 nan 8.290 nan 0.000 0.479 33 R N 0.754 121.199 120.500 -0.092 0.000 2.082 33 R HA -0.190 4.150 4.340 0.000 0.000 0.234 33 R C 1.115 177.180 176.300 -0.392 0.000 1.136 33 R CA 2.569 58.421 56.100 -0.413 0.000 0.935 33 R CB -0.247 30.050 30.300 -0.006 0.000 0.842 33 R HN 0.674 nan 8.270 nan 0.000 0.430 34 D N 0.657 120.859 120.400 -0.329 0.000 2.315 34 D HA -0.149 4.491 4.640 0.000 0.000 0.211 34 D C 1.144 177.317 176.300 -0.213 0.000 0.977 34 D CA 1.157 54.933 54.000 -0.373 0.000 0.894 34 D CB -0.234 40.110 40.800 -0.760 0.000 0.910 34 D HN 0.334 nan 8.370 nan 0.000 0.490 35 D N -0.689 119.635 120.400 -0.127 0.000 2.269 35 D HA -0.078 4.562 4.640 0.000 0.000 0.208 35 D C 2.075 178.324 176.300 -0.085 0.000 0.963 35 D CA 1.223 55.230 54.000 0.012 0.000 0.864 35 D CB -0.050 40.774 40.800 0.040 0.000 0.936 35 D HN 0.384 nan 8.370 nan 0.000 0.505 36 T N -1.604 112.831 114.554 -0.200 0.000 3.044 36 T HA 0.116 4.466 4.350 0.000 0.000 0.250 36 T C 1.257 175.901 174.700 -0.092 0.000 1.081 36 T CA -0.317 61.676 62.100 -0.177 0.000 1.040 36 T CB -0.171 68.509 68.868 -0.315 0.000 0.962 36 T HN 0.015 nan 8.240 nan 0.000 0.506 37 I N 2.505 123.024 120.570 -0.086 0.000 2.826 37 I HA 0.103 4.273 4.170 0.000 0.000 0.295 37 I C 0.694 176.839 176.117 0.047 0.000 1.213 37 I CA -0.751 60.537 61.300 -0.019 0.000 1.436 37 I CB -0.160 37.819 38.000 -0.036 0.000 1.348 37 I HN 0.143 nan 8.210 nan 0.000 0.570 38 Y N 6.478 126.754 120.300 -0.040 0.000 2.702 38 Y HA -0.026 4.524 4.550 0.000 0.000 0.336 38 Y C 0.452 176.342 175.900 -0.018 0.000 1.235 38 Y CA -0.430 57.653 58.100 -0.029 0.000 1.492 38 Y CB 0.322 38.770 38.460 -0.021 0.000 1.308 38 Y HN 0.551 nan 8.280 nan 0.000 0.589 39 E N 5.597 125.496 120.200 -0.501 0.000 1.892 39 E HA 0.051 4.401 4.350 0.000 0.000 0.271 39 E C -0.533 175.569 176.600 -0.830 0.000 1.146 39 E CA -0.395 55.693 56.400 -0.521 0.000 1.096 39 E CB -0.510 29.040 29.700 -0.250 0.000 1.155 39 E HN 0.621 nan 8.360 nan 0.000 0.458 40 N N 0.504 118.779 118.700 -0.708 0.000 2.448 40 N HA 0.030 4.770 4.740 0.000 0.000 0.274 40 N C 0.444 175.823 175.510 -0.218 0.000 1.239 40 N CA -0.517 52.254 53.050 -0.465 0.000 0.982 40 N CB 0.600 38.954 38.487 -0.221 0.000 1.199 40 N HN -0.143 nan 8.380 nan 0.000 0.576 41 D N -0.476 119.851 120.400 -0.122 0.000 2.191 41 D HA -0.214 4.426 4.640 0.000 0.000 0.190 41 D C 0.841 177.108 176.300 -0.055 0.000 1.007 41 D CA 1.773 55.731 54.000 -0.070 0.000 0.865 41 D CB -0.363 40.416 40.800 -0.035 0.000 0.929 41 D HN 0.593 nan 8.370 nan 0.000 0.447 42 D N -0.258 120.114 120.400 -0.046 0.000 2.117 42 D HA -0.079 4.561 4.640 0.000 0.000 0.198 42 D C 2.350 178.634 176.300 -0.026 0.000 0.982 42 D CA 0.388 54.373 54.000 -0.025 0.000 0.828 42 D CB -0.421 40.371 40.800 -0.013 0.000 0.967 42 D HN 0.103 nan 8.370 nan 0.000 0.464 43 V N 1.196 121.078 119.914 -0.053 0.000 2.295 43 V HA -0.253 3.867 4.120 0.000 0.000 0.246 43 V C 2.308 178.379 176.094 -0.038 0.000 1.049 43 V CA 1.617 63.889 62.300 -0.046 0.000 1.024 43 V CB -0.366 31.403 31.823 -0.090 0.000 0.648 43 V HN 0.186 nan 8.190 nan 0.000 0.447 44 K N -0.045 120.316 120.400 -0.064 0.000 2.032 44 K HA -0.262 4.058 4.320 0.000 0.000 0.209 44 K C 2.217 178.800 176.600 -0.029 0.000 1.048 44 K CA 1.887 58.146 56.287 -0.047 0.000 0.927 44 K CB -0.238 32.225 32.500 -0.061 0.000 0.712 44 K HN 0.375 nan 8.250 nan 0.000 0.441 45 E N 0.959 121.144 120.200 -0.025 0.000 2.150 45 E HA -0.125 4.225 4.350 0.000 0.000 0.193 45 E C 1.615 178.216 176.600 0.003 0.000 0.985 45 E CA 1.308 57.700 56.400 -0.014 0.000 0.814 45 E CB -0.059 29.636 29.700 -0.008 0.000 0.752 45 E HN 0.305 nan 8.360 nan 0.000 0.466 46 A N 0.680 123.509 122.820 0.016 0.000 1.832 46 A HA -0.058 4.262 4.320 0.000 0.000 0.214 46 A C 2.310 179.888 177.584 -0.010 0.000 1.204 46 A CA 1.327 53.392 52.037 0.048 0.000 0.606 46 A CB -0.817 18.227 19.000 0.074 0.000 0.849 46 A HN 0.312 nan 8.150 nan 0.000 0.445 47 I N -0.622 119.947 120.570 -0.002 0.000 2.381 47 I HA -0.313 3.857 4.170 0.000 0.000 0.255 47 I C 2.658 178.737 176.117 -0.063 0.000 1.140 47 I CA 1.762 63.066 61.300 0.006 0.000 1.404 47 I CB -0.332 37.717 38.000 0.083 0.000 1.075 47 I HN 0.363 nan 8.210 nan 0.000 0.433 48 R N 0.986 121.441 120.500 -0.074 0.000 2.148 48 R HA -0.075 4.265 4.340 0.000 0.000 0.227 48 R C 2.212 178.432 176.300 -0.134 0.000 1.103 48 R CA 0.966 56.988 56.100 -0.129 0.000 0.983 48 R CB 0.046 30.297 30.300 -0.082 0.000 0.874 48 R HN 0.323 nan 8.270 nan 0.000 0.451 49 R N -0.396 120.054 120.500 -0.084 0.000 2.246 49 R HA 0.056 4.396 4.340 0.000 0.000 0.199 49 R C 0.039 176.264 176.300 -0.125 0.000 0.984 49 R CA -0.269 55.813 56.100 -0.029 0.000 1.015 49 R CB 0.009 30.390 30.300 0.135 0.000 0.930 49 R HN 0.018 nan 8.270 nan 0.000 0.475 50 L N 3.017 124.061 121.223 -0.299 0.000 2.601 50 L HA 0.020 4.360 4.340 0.000 0.000 0.277 50 L C -2.089 174.663 176.870 -0.197 0.000 1.219 50 L CA -1.196 53.400 54.840 -0.407 0.000 0.915 50 L CB 0.140 42.041 42.059 -0.262 0.000 1.160 50 L HN -0.128 nan 8.230 nan 0.000 0.494 51 P HA -0.047 nan 4.420 nan 0.000 0.265 51 P C 0.446 177.727 177.300 -0.031 0.000 1.187 51 P CA 0.055 63.136 63.100 -0.032 0.000 0.766 51 P CB 0.468 32.183 31.700 0.026 0.000 0.820 52 E N 2.469 122.657 120.200 -0.020 0.000 2.219 52 E HA -0.297 4.053 4.350 0.000 0.000 0.198 52 E C 1.214 177.836 176.600 0.036 0.000 0.998 52 E CA 1.175 57.583 56.400 0.013 0.000 0.818 52 E CB -0.038 29.663 29.700 0.003 0.000 0.741 52 E HN 0.382 nan 8.360 nan 0.000 0.477 53 N N 0.696 119.401 118.700 0.008 0.000 2.006 53 N HA -0.205 4.535 4.740 0.000 0.000 0.196 53 N C 2.069 177.562 175.510 -0.028 0.000 1.070 53 N CA 1.512 54.558 53.050 -0.006 0.000 0.859 53 N CB -0.738 37.745 38.487 -0.007 0.000 1.060 53 N HN 0.223 nan 8.380 nan 0.000 0.424 54 L N 0.085 121.273 121.223 -0.059 0.000 2.151 54 L HA -0.250 4.090 4.340 0.000 0.000 0.215 54 L C 2.483 179.233 176.870 -0.201 0.000 1.084 54 L CA 1.400 56.142 54.840 -0.163 0.000 0.764 54 L CB -0.693 41.253 42.059 -0.189 0.000 0.891 54 L HN 0.230 nan 8.230 nan 0.000 0.435 55 Y N 1.344 121.515 120.300 -0.215 0.000 2.089 55 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 55 Y C 2.492 178.312 175.900 -0.133 0.000 1.139 55 Y CA 1.760 59.747 58.100 -0.187 0.000 1.123 55 Y CB -0.350 38.032 38.460 -0.130 0.000 0.980 55 Y HN 0.186 nan 8.280 nan 0.000 0.493 56 D N 0.128 120.504 120.400 -0.041 0.000 2.182 56 D HA -0.188 4.452 4.640 0.000 0.000 0.201 56 D C 1.604 177.845 176.300 -0.099 0.000 0.986 56 D CA 1.607 55.552 54.000 -0.091 0.000 0.847 56 D CB -0.230 40.570 40.800 0.000 0.000 0.942 56 D HN 0.492 nan 8.370 nan 0.000 0.467 57 D N 0.641 120.980 120.400 -0.102 0.000 2.077 57 D HA -0.145 4.495 4.640 0.000 0.000 0.193 57 D C 2.051 178.307 176.300 -0.072 0.000 0.989 57 D CA 0.578 54.543 54.000 -0.059 0.000 0.831 57 D CB -0.414 40.337 40.800 -0.083 0.000 0.979 57 D HN 0.181 nan 8.370 nan 0.000 0.449 58 R N 0.239 120.601 120.500 -0.230 0.000 2.133 58 R HA -0.228 4.112 4.340 0.000 0.000 0.247 58 R C 2.148 178.333 176.300 -0.192 0.000 1.151 58 R CA 1.520 57.477 56.100 -0.240 0.000 0.971 58 R CB -0.302 29.751 30.300 -0.412 0.000 0.866 58 R HN 0.116 nan 8.270 nan 0.000 0.447 59 M N 0.056 119.492 119.600 -0.274 0.000 2.091 59 M HA -0.156 4.324 4.480 0.000 0.000 0.259 59 M C 1.884 178.127 176.300 -0.095 0.000 1.076 59 M CA 1.852 57.005 55.300 -0.244 0.000 1.111 59 M CB -0.813 31.613 32.600 -0.290 0.000 1.291 59 M HN 0.211 nan 8.290 nan 0.000 0.417 60 F N 0.795 120.663 119.950 -0.137 0.000 2.063 60 F HA -0.340 4.187 4.527 0.000 0.000 0.298 60 F C 2.318 178.087 175.800 -0.051 0.000 1.105 60 F CA 2.274 60.229 58.000 -0.076 0.000 1.215 60 F CB -0.569 38.397 39.000 -0.057 0.000 0.972 60 F HN 0.153 nan 8.300 nan 0.000 0.483 61 R N 0.257 120.765 120.500 0.014 0.000 2.112 61 R HA -0.242 4.098 4.340 0.000 0.000 0.242 61 R C 2.326 178.543 176.300 -0.140 0.000 1.137 61 R CA 2.407 58.482 56.100 -0.042 0.000 0.944 61 R CB -0.858 29.477 30.300 0.057 0.000 0.857 61 R HN 0.415 nan 8.270 nan 0.000 0.435 62 I N 0.487 120.981 120.570 -0.127 0.000 2.163 62 I HA -0.297 3.873 4.170 0.000 0.000 0.240 62 I C 2.650 178.658 176.117 -0.181 0.000 1.081 62 I CA 1.271 62.492 61.300 -0.133 0.000 1.353 62 I CB -0.351 37.580 38.000 -0.114 0.000 1.054 62 I HN 0.190 nan 8.210 nan 0.000 0.407 63 K N 1.097 121.367 120.400 -0.217 0.000 2.074 63 K HA -0.254 4.066 4.320 0.000 0.000 0.209 63 K C 2.397 178.830 176.600 -0.277 0.000 1.048 63 K CA 1.536 57.688 56.287 -0.225 0.000 0.926 63 K CB -0.136 32.236 32.500 -0.212 0.000 0.713 63 K HN 0.109 nan 8.250 nan 0.000 0.444 64 R N -0.007 120.228 120.500 -0.441 0.000 2.094 64 R HA -0.186 4.154 4.340 0.000 0.000 0.239 64 R C 2.268 178.475 176.300 -0.156 0.000 1.137 64 R CA 1.640 57.516 56.100 -0.373 0.000 0.943 64 R CB -0.481 29.548 30.300 -0.452 0.000 0.850 64 R HN 0.357 nan 8.270 nan 0.000 0.433 65 A N 1.210 123.955 122.820 -0.125 0.000 1.873 65 A HA -0.196 4.124 4.320 0.000 0.000 0.218 65 A C 2.290 179.775 177.584 -0.165 0.000 1.193 65 A CA 1.480 53.467 52.037 -0.083 0.000 0.629 65 A CB -0.794 18.123 19.000 -0.138 0.000 0.826 65 A HN 0.322 nan 8.150 nan 0.000 0.447 66 L N -0.324 120.794 121.223 -0.174 0.000 2.021 66 L HA -0.274 4.066 4.340 0.000 0.000 0.215 66 L C 2.596 179.405 176.870 -0.102 0.000 1.074 66 L CA 2.034 56.783 54.840 -0.152 0.000 0.760 66 L CB -0.694 41.291 42.059 -0.124 0.000 0.889 66 L HN 0.573 nan 8.230 nan 0.000 0.433 67 D N 0.057 120.406 120.400 -0.086 0.000 2.149 67 D HA -0.187 4.453 4.640 0.000 0.000 0.198 67 D C 2.167 178.464 176.300 -0.004 0.000 0.990 67 D CA 1.256 55.228 54.000 -0.048 0.000 0.839 67 D CB 0.242 41.008 40.800 -0.057 0.000 0.948 67 D HN 0.112 nan 8.370 nan 0.000 0.460 68 L N 1.341 122.584 121.223 0.033 0.000 1.988 68 L HA -0.134 4.206 4.340 0.000 0.000 0.207 68 L C 2.339 179.303 176.870 0.155 0.000 1.071 68 L CA 1.457 56.376 54.840 0.131 0.000 0.744 68 L CB -1.559 40.671 42.059 0.286 0.000 0.893 68 L HN 0.106 nan 8.230 nan 0.000 0.433 69 N N -0.561 118.203 118.700 0.106 0.000 2.137 69 N HA -0.265 4.475 4.740 0.000 0.000 0.190 69 N C 1.808 177.326 175.510 0.013 0.000 1.017 69 N CA 1.504 54.570 53.050 0.027 0.000 0.859 69 N CB -0.221 38.117 38.487 -0.249 0.000 1.002 69 N HN 0.275 nan 8.380 nan 0.000 0.428 70 M N -0.184 119.408 119.600 -0.012 0.000 2.557 70 M HA 0.026 4.506 4.480 0.000 0.000 0.259 70 M C 0.764 177.069 176.300 0.009 0.000 1.086 70 M CA 1.246 56.539 55.300 -0.011 0.000 1.096 70 M CB -0.308 32.277 32.600 -0.025 0.000 1.424 70 M HN 0.186 nan 8.290 nan 0.000 0.488 71 R N -0.723 119.794 120.500 0.028 0.000 2.335 71 R HA 0.105 4.445 4.340 0.000 0.000 0.210 71 R C 0.430 176.753 176.300 0.037 0.000 0.892 71 R CA 0.122 56.240 56.100 0.030 0.000 1.048 71 R CB 0.531 30.851 30.300 0.034 0.000 1.067 71 R HN 0.321 nan 8.270 nan 0.000 0.524 72 Q N -1.200 118.632 119.800 0.055 0.000 2.404 72 Q HA -0.176 4.164 4.340 0.000 0.000 0.151 72 Q C -0.155 175.874 176.000 0.049 0.000 0.589 72 Q CA 1.515 57.350 55.803 0.053 0.000 1.298 72 Q CB -1.128 27.628 28.738 0.029 0.000 1.175 72 Q HN 0.331 nan 8.270 nan 0.000 1.025 73 Q N 0.855 120.684 119.800 0.049 0.000 2.189 73 Q HA 0.767 5.107 4.340 0.000 0.000 0.193 73 Q C 1.415 177.415 176.000 0.001 0.000 1.034 73 Q CA 0.013 55.831 55.803 0.026 0.000 1.062 73 Q CB 1.039 29.797 28.738 0.033 0.000 1.118 73 Q HN 0.546 nan 8.270 nan 0.000 0.569 74 I N -3.640 116.908 120.570 -0.037 0.000 3.600 74 I HA 0.478 4.648 4.170 0.000 0.000 0.302 74 I C -1.142 174.984 176.117 0.014 0.000 1.175 74 I CA -1.305 59.915 61.300 -0.134 0.000 1.059 74 I CB 0.882 38.663 38.000 -0.366 0.000 1.359 74 I HN 0.212 nan 8.210 nan 0.000 0.468 75 L N 1.952 123.209 121.223 0.057 0.000 2.334 75 L HA 0.605 4.945 4.340 0.000 0.000 0.277 75 L C -2.367 174.768 176.870 0.442 0.000 1.075 75 L CA -1.825 53.160 54.840 0.242 0.000 0.804 75 L CB 0.264 42.491 42.059 0.280 0.000 1.174 75 L HN 0.393 nan 8.230 nan 0.000 0.438 76 P HA 0.051 nan 4.420 nan 0.000 0.268 76 P C 0.331 177.470 177.300 -0.269 0.000 1.205 76 P CA -0.173 62.950 63.100 0.039 0.000 0.771 76 P CB 0.486 32.182 31.700 -0.007 0.000 0.858 77 K N 2.547 122.554 120.400 -0.654 0.000 2.163 77 K HA -0.321 3.999 4.320 0.000 0.000 0.210 77 K C 1.167 177.179 176.600 -0.980 0.000 1.048 77 K CA 2.060 57.434 56.287 -1.522 0.000 0.928 77 K CB -0.054 31.889 32.500 -0.929 0.000 0.716 77 K HN 0.391 nan 8.250 nan 0.000 0.459 78 E N 0.519 120.446 120.200 -0.454 0.000 2.058 78 E HA -0.197 4.153 4.350 0.000 0.000 0.194 78 E C 1.999 178.526 176.600 -0.122 0.000 0.997 78 E CA 1.545 57.808 56.400 -0.230 0.000 0.801 78 E CB -0.105 29.521 29.700 -0.123 0.000 0.746 78 E HN 0.414 nan 8.360 nan 0.000 0.450 79 Q N -0.660 119.110 119.800 -0.050 0.000 2.436 79 Q HA -0.064 4.276 4.340 0.000 0.000 0.209 79 Q C -0.361 175.803 176.000 0.273 0.000 0.965 79 Q CA 0.021 55.892 55.803 0.113 0.000 0.910 79 Q CB 0.092 28.918 28.738 0.146 0.000 0.980 79 Q HN 0.244 nan 8.270 nan 0.000 0.491 80 W N 1.960 123.283 121.300 0.038 0.000 2.223 80 W HA 0.033 4.693 4.660 0.000 0.000 0.334 80 W C 0.950 177.525 176.519 0.094 0.000 1.334 80 W CA -0.627 56.748 57.345 0.050 0.000 1.246 80 W CB -0.456 29.015 29.460 0.018 0.000 1.184 80 W HN -0.078 nan 8.180 nan 0.000 0.563 81 T N 1.072 115.838 114.554 0.354 0.000 2.913 81 T HA 0.350 4.700 4.350 0.000 0.000 0.297 81 T C 0.007 174.910 174.700 0.338 0.000 1.029 81 T CA -0.575 61.703 62.100 0.297 0.000 1.104 81 T CB 0.880 69.924 68.868 0.293 0.000 0.964 81 T HN 0.325 nan 8.240 nan 0.000 0.532 82 K N 2.087 122.624 120.400 0.228 0.000 2.118 82 K HA 0.209 4.529 4.320 0.000 0.000 0.267 82 K C 0.532 177.153 176.600 0.035 0.000 0.991 82 K CA -0.776 55.625 56.287 0.190 0.000 0.916 82 K CB 0.768 33.342 32.500 0.123 0.000 1.041 82 K HN 0.684 nan 8.250 nan 0.000 0.455 83 Y N 3.238 123.374 120.300 -0.273 0.000 2.030 83 Y HA -0.349 4.201 4.550 0.000 0.000 0.272 83 Y C 2.023 177.683 175.900 -0.400 0.000 1.185 83 Y CA 2.387 59.999 58.100 -0.812 0.000 1.120 83 Y CB 0.050 38.180 38.460 -0.551 0.000 0.955 83 Y HN 0.719 nan 8.280 nan 0.000 0.495 84 E N 0.107 120.146 120.200 -0.269 0.000 2.338 84 E HA -0.184 4.166 4.350 0.000 0.000 0.197 84 E C 1.297 177.780 176.600 -0.196 0.000 1.007 84 E CA 1.583 57.812 56.400 -0.285 0.000 0.849 84 E CB -0.548 29.112 29.700 -0.067 0.000 0.774 84 E HN 0.752 nan 8.360 nan 0.000 0.506 85 E N 1.017 121.146 120.200 -0.119 0.000 2.472 85 E HA 0.000 4.350 4.350 0.000 0.000 0.196 85 E C 0.217 176.803 176.600 -0.023 0.000 1.033 85 E CA -0.230 56.145 56.400 -0.042 0.000 0.886 85 E CB 0.203 29.916 29.700 0.022 0.000 0.944 85 E HN 0.186 nan 8.360 nan 0.000 0.492 86 D N 2.014 122.370 120.400 -0.074 0.000 2.450 86 D HA 0.006 4.646 4.640 0.000 0.000 0.247 86 D C -0.330 175.963 176.300 -0.010 0.000 1.162 86 D CA 0.033 54.045 54.000 0.020 0.000 0.879 86 D CB 1.093 41.925 40.800 0.053 0.000 1.163 86 D HN -0.155 nan 8.370 nan 0.000 0.472 87 V N 2.939 122.885 119.914 0.052 0.000 2.328 87 V HA 0.407 4.527 4.120 0.000 0.000 0.278 87 V C -2.121 173.967 176.094 -0.009 0.000 1.021 87 V CA -1.782 60.545 62.300 0.046 0.000 0.838 87 V CB 1.286 33.179 31.823 0.117 0.000 0.999 87 V HN 0.426 nan 8.190 nan 0.000 0.447 88 P HA 0.038 nan 4.420 nan 0.000 0.231 88 P C 0.421 177.666 177.300 -0.092 0.000 1.756 88 P CA -0.101 62.917 63.100 -0.137 0.000 0.990 88 P CB -0.454 31.205 31.700 -0.068 0.000 1.973 89 Y N -0.007 120.327 120.300 0.057 0.000 2.483 89 Y HA -0.035 4.515 4.550 0.000 0.000 0.291 89 Y C 1.453 177.410 175.900 0.095 0.000 1.143 89 Y CA 0.611 58.756 58.100 0.074 0.000 1.289 89 Y CB -1.009 37.473 38.460 0.035 0.000 0.983 89 Y HN 0.112 nan 8.280 nan 0.000 0.556 90 L N -0.098 121.111 121.223 -0.023 0.000 2.672 90 L HA 0.252 4.592 4.340 0.000 0.000 0.236 90 L C 2.092 179.038 176.870 0.126 0.000 1.092 90 L CA 0.663 55.586 54.840 0.138 0.000 0.887 90 L CB -0.410 41.684 42.059 0.058 0.000 1.168 90 L HN 0.236 nan 8.230 nan 0.000 0.502 91 E N 0.447 120.661 120.200 0.025 0.000 2.049 91 E HA -0.233 4.117 4.350 0.000 0.000 0.198 91 E C -0.713 175.930 176.600 0.072 0.000 1.007 91 E CA 2.029 58.446 56.400 0.028 0.000 0.809 91 E CB -0.695 28.998 29.700 -0.011 0.000 0.749 91 E HN 0.359 nan 8.360 nan 0.000 0.450 92 P HA -0.177 nan 4.420 nan 0.000 0.213 92 P C 0.767 178.072 177.300 0.008 0.000 1.170 92 P CA 1.567 64.672 63.100 0.009 0.000 0.902 92 P CB -0.221 31.445 31.700 -0.057 0.000 0.789 93 Y N -0.925 119.386 120.300 0.018 0.000 2.114 93 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 93 Y C 2.372 178.276 175.900 0.007 0.000 1.165 93 Y CA 1.038 59.148 58.100 0.017 0.000 1.148 93 Y CB -1.635 36.846 38.460 0.035 0.000 0.972 93 Y HN -0.125 nan 8.280 nan 0.000 0.504 94 L N 0.533 121.869 121.223 0.188 0.000 2.013 94 L HA -0.255 4.085 4.340 0.000 0.000 0.212 94 L C 2.112 179.011 176.870 0.050 0.000 1.073 94 L CA 1.938 56.832 54.840 0.091 0.000 0.753 94 L CB -0.603 41.491 42.059 0.058 0.000 0.890 94 L HN 0.099 nan 8.230 nan 0.000 0.432 95 K N -0.773 119.648 120.400 0.034 0.000 2.002 95 K HA -0.253 4.067 4.320 0.000 0.000 0.209 95 K C 2.071 178.674 176.600 0.004 0.000 1.048 95 K CA 1.605 57.899 56.287 0.011 0.000 0.930 95 K CB -0.294 32.206 32.500 -0.001 0.000 0.714 95 K HN 0.283 nan 8.250 nan 0.000 0.438 96 E N 1.179 121.375 120.200 -0.006 0.000 2.065 96 E HA -0.200 4.150 4.350 0.000 0.000 0.201 96 E C 1.835 178.435 176.600 -0.001 0.000 1.016 96 E CA 1.589 57.979 56.400 -0.016 0.000 0.818 96 E CB -0.414 29.264 29.700 -0.037 0.000 0.749 96 E HN 0.040 nan 8.360 nan 0.000 0.453 97 V N 0.805 120.730 119.914 0.019 0.000 2.250 97 V HA -0.330 3.790 4.120 0.000 0.000 0.250 97 V C 2.469 178.568 176.094 0.009 0.000 1.060 97 V CA 2.277 64.589 62.300 0.019 0.000 1.030 97 V CB -0.554 31.289 31.823 0.033 0.000 0.643 97 V HN 0.345 nan 8.190 nan 0.000 0.445 98 I N 0.387 120.964 120.570 0.011 0.000 2.179 98 I HA -0.276 3.894 4.170 0.000 0.000 0.242 98 I C 2.739 178.859 176.117 0.006 0.000 1.088 98 I CA 2.195 63.500 61.300 0.009 0.000 1.357 98 I CB -0.590 37.416 38.000 0.010 0.000 1.051 98 I HN 0.400 nan 8.210 nan 0.000 0.409 99 R N 1.204 121.706 120.500 0.003 0.000 2.148 99 R HA -0.098 4.242 4.340 0.000 0.000 0.227 99 R C 1.781 178.079 176.300 -0.003 0.000 1.103 99 R CA 1.095 57.196 56.100 0.002 0.000 0.983 99 R CB -0.588 29.711 30.300 -0.002 0.000 0.874 99 R HN 0.388 nan 8.270 nan 0.000 0.451 100 E N 0.871 121.065 120.200 -0.010 0.000 2.051 100 E HA -0.193 4.157 4.350 0.000 0.000 0.192 100 E C 2.147 178.737 176.600 -0.016 0.000 0.991 100 E CA 1.156 57.544 56.400 -0.022 0.000 0.799 100 E CB -0.065 29.621 29.700 -0.022 0.000 0.748 100 E HN 0.348 nan 8.360 nan 0.000 0.449 101 R N 1.227 121.724 120.500 -0.004 0.000 2.061 101 R HA -0.120 4.220 4.340 0.000 0.000 0.230 101 R C 2.142 178.452 176.300 0.017 0.000 1.140 101 R CA 1.392 57.495 56.100 0.004 0.000 0.940 101 R CB 0.006 30.310 30.300 0.007 0.000 0.839 101 R HN -0.018 nan 8.270 nan 0.000 0.429 102 K N 0.522 120.934 120.400 0.020 0.000 2.127 102 K HA -0.254 4.066 4.320 0.000 0.000 0.208 102 K C 2.051 178.681 176.600 0.050 0.000 1.047 102 K CA 1.904 58.210 56.287 0.032 0.000 0.927 102 K CB -0.207 32.309 32.500 0.028 0.000 0.716 102 K HN 0.427 nan 8.250 nan 0.000 0.450 103 E N 1.417 121.641 120.200 0.040 0.000 2.038 103 E HA -0.229 4.121 4.350 0.000 0.000 0.195 103 E C 2.034 178.687 176.600 0.088 0.000 1.000 103 E CA 1.218 57.654 56.400 0.059 0.000 0.803 103 E CB 0.086 29.783 29.700 -0.005 0.000 0.750 103 E HN 0.233 nan 8.360 nan 0.000 0.448 104 R N 0.491 121.011 120.500 0.034 0.000 2.103 104 R HA -0.186 4.154 4.340 0.000 0.000 0.234 104 R C 2.540 178.915 176.300 0.125 0.000 1.132 104 R CA 2.077 58.210 56.100 0.056 0.000 0.925 104 R CB -0.456 29.853 30.300 0.014 0.000 0.842 104 R HN 0.316 nan 8.270 nan 0.000 0.430 105 E N -0.076 120.174 120.200 0.084 0.000 2.086 105 E HA -0.322 4.029 4.350 0.000 0.000 0.205 105 E C 2.461 179.124 176.600 0.105 0.000 1.027 105 E CA 2.111 58.559 56.400 0.080 0.000 0.830 105 E CB -0.226 29.506 29.700 0.053 0.000 0.751 105 E HN 0.599 nan 8.360 nan 0.000 0.456 106 E N 0.652 120.925 120.200 0.123 0.000 2.049 106 E HA -0.244 4.106 4.350 0.000 0.000 0.198 106 E C 1.487 178.180 176.600 0.154 0.000 1.007 106 E CA 1.720 58.195 56.400 0.126 0.000 0.809 106 E CB -1.440 28.349 29.700 0.149 0.000 0.749 106 E HN 0.407 nan 8.360 nan 0.000 0.450 107 W N 1.338 122.638 121.300 -0.001 0.000 2.342 107 W HA 0.013 4.673 4.660 0.000 0.000 0.297 107 W C 1.125 177.643 176.519 -0.001 0.000 1.213 107 W CA 1.686 59.031 57.345 -0.001 0.000 1.251 107 W CB -0.370 29.090 29.460 -0.001 0.000 1.136 107 W HN 0.323 nan 8.180 nan 0.000 0.526 108 D N -0.101 120.424 120.400 0.209 0.000 2.490 108 D HA 0.013 4.653 4.640 0.000 0.000 0.255 108 D C 0.201 176.528 176.300 0.044 0.000 1.248 108 D CA 0.781 54.850 54.000 0.115 0.000 0.887 108 D CB -0.386 40.474 40.800 0.101 0.000 0.978 108 D HN 0.068 nan 8.370 nan 0.000 0.491 109 K N 0.000 120.402 120.400 0.003 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 109 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543