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 2o35_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEISPEQRTA FEAAVFRRLL EHLRERSDVQ NIDLXNLAGF CRNCLSNWYR DATA SEQUENCE EAAEASGVPX SKEESREIVY GXPYEEWRTQ NXGEASPEQK AAFERN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 E N 1.278 121.499 120.200 0.035 0.000 2.129 3 E HA 0.587 4.936 4.350 -0.001 0.000 0.283 3 E C -1.088 175.531 176.600 0.033 0.000 1.080 3 E CA 0.170 56.587 56.400 0.028 0.000 0.867 3 E CB 1.080 30.789 29.700 0.016 0.000 1.056 3 E HN 0.403 nan 8.360 nan 0.000 0.404 4 I N 2.479 123.068 120.570 0.030 0.000 2.433 4 I HA 0.159 4.328 4.170 -0.001 0.000 0.292 4 I C 0.297 176.395 176.117 -0.032 0.000 1.001 4 I CA -0.630 60.684 61.300 0.023 0.000 1.119 4 I CB 1.830 39.876 38.000 0.076 0.000 1.289 4 I HN 0.451 nan 8.210 nan 0.000 0.438 5 S N 5.748 121.409 115.700 -0.065 0.000 2.603 5 S HA 0.349 4.818 4.470 -0.001 0.000 0.268 5 S C -1.947 172.582 174.600 -0.118 0.000 1.317 5 S CA -0.969 57.184 58.200 -0.079 0.000 1.012 5 S CB 0.999 64.154 63.200 -0.074 0.000 0.926 5 S HN 0.380 nan 8.310 nan 0.000 0.539 6 P HA -0.058 nan 4.420 nan 0.000 0.218 6 P C 0.901 178.117 177.300 -0.140 0.000 1.148 6 P CA 1.208 64.244 63.100 -0.106 0.000 0.822 6 P CB -0.021 31.633 31.700 -0.077 0.000 0.784 7 E N -0.468 119.651 120.200 -0.135 0.000 2.106 7 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 7 E C 2.176 178.626 176.600 -0.251 0.000 0.984 7 E CA 1.072 57.384 56.400 -0.148 0.000 0.806 7 E CB -0.746 28.891 29.700 -0.104 0.000 0.750 7 E HN 0.381 nan 8.360 nan 0.000 0.458 8 Q N 0.100 119.695 119.800 -0.341 0.000 2.050 8 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 8 Q C 2.242 177.580 176.000 -1.103 0.000 0.980 8 Q CA 1.231 56.599 55.803 -0.726 0.000 0.840 8 Q CB -0.136 28.235 28.738 -0.612 0.000 0.898 8 Q HN 0.030 nan 8.270 nan 0.000 0.424 9 R N 0.117 120.254 120.500 -0.607 0.000 2.112 9 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 9 R C 2.383 178.536 176.300 -0.244 0.000 1.137 9 R CA 2.229 58.124 56.100 -0.341 0.000 0.944 9 R CB -0.948 29.260 30.300 -0.153 0.000 0.857 9 R HN 0.267 nan 8.270 nan 0.000 0.435 10 T N 0.086 114.514 114.554 -0.211 0.000 2.746 10 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 10 T C 1.827 176.470 174.700 -0.095 0.000 1.039 10 T CA 1.400 63.424 62.100 -0.127 0.000 1.142 10 T CB -0.444 68.356 68.868 -0.113 0.000 0.866 10 T HN 0.429 nan 8.240 nan 0.000 0.444 11 A N 1.246 123.970 122.820 -0.160 0.000 1.940 11 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 11 A C 1.898 179.559 177.584 0.127 0.000 1.176 11 A CA 1.373 53.382 52.037 -0.048 0.000 0.631 11 A CB -0.825 18.120 19.000 -0.092 0.000 0.814 11 A HN 0.454 nan 8.150 nan 0.000 0.446 12 F N 0.162 120.121 119.950 0.014 0.000 2.293 12 F HA 0.024 4.550 4.527 -0.001 0.000 0.297 12 F C 2.264 178.082 175.800 0.029 0.000 1.089 12 F CA 0.690 58.701 58.000 0.020 0.000 1.377 12 F CB -1.144 37.863 39.000 0.011 0.000 1.051 12 F HN 0.337 nan 8.300 nan 0.000 0.511 13 E N 0.515 120.826 120.200 0.184 0.000 2.051 13 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 13 E C 2.453 179.136 176.600 0.138 0.000 0.991 13 E CA 1.251 57.720 56.400 0.115 0.000 0.799 13 E CB -0.371 29.346 29.700 0.029 0.000 0.748 13 E HN 0.291 nan 8.360 nan 0.000 0.449 14 A N 1.337 124.227 122.820 0.117 0.000 1.933 14 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 14 A C 2.348 180.064 177.584 0.219 0.000 1.175 14 A CA 1.731 53.865 52.037 0.161 0.000 0.628 14 A CB -0.586 18.480 19.000 0.112 0.000 0.814 14 A HN 0.295 nan 8.150 nan 0.000 0.444 15 A N -0.692 122.238 122.820 0.182 0.000 1.929 15 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 15 A C 2.153 179.817 177.584 0.134 0.000 1.176 15 A CA 1.514 53.643 52.037 0.153 0.000 0.628 15 A CB -0.699 18.388 19.000 0.146 0.000 0.816 15 A HN 0.376 nan 8.150 nan 0.000 0.444 16 V N -1.147 118.856 119.914 0.148 0.000 2.427 16 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 16 V C 2.234 178.418 176.094 0.149 0.000 1.051 16 V CA 1.860 64.228 62.300 0.115 0.000 1.048 16 V CB -0.999 30.888 31.823 0.108 0.000 0.666 16 V HN 0.606 nan 8.190 nan 0.000 0.456 17 F N 1.710 121.691 119.950 0.050 0.000 2.102 17 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 17 F C 2.574 178.407 175.800 0.055 0.000 1.105 17 F CA 1.678 59.711 58.000 0.056 0.000 1.239 17 F CB -0.301 38.745 39.000 0.075 0.000 0.991 17 F HN -0.016 nan 8.300 nan 0.000 0.474 18 R N -0.257 120.276 120.500 0.055 0.000 2.152 18 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 18 R C 2.312 178.563 176.300 -0.081 0.000 1.117 18 R CA 0.823 56.882 56.100 -0.068 0.000 0.981 18 R CB -0.347 29.977 30.300 0.040 0.000 0.870 18 R HN 0.235 nan 8.270 nan 0.000 0.451 19 R N 0.789 121.272 120.500 -0.028 0.000 2.062 19 R HA -0.073 4.266 4.340 -0.001 0.000 0.229 19 R C 2.275 178.559 176.300 -0.026 0.000 1.128 19 R CA 0.822 56.913 56.100 -0.014 0.000 0.960 19 R CB -0.675 29.627 30.300 0.004 0.000 0.855 19 R HN 0.157 nan 8.270 nan 0.000 0.432 20 L N 1.381 122.566 121.223 -0.063 0.000 2.043 20 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 20 L C 2.151 178.956 176.870 -0.107 0.000 1.075 20 L CA 1.670 56.471 54.840 -0.065 0.000 0.752 20 L CB -0.525 41.494 42.059 -0.066 0.000 0.891 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 L N -1.052 120.004 121.223 -0.278 0.000 2.093 21 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 21 L C 2.562 179.343 176.870 -0.148 0.000 1.085 21 L CA 0.890 55.547 54.840 -0.305 0.000 0.755 21 L CB -0.692 41.109 42.059 -0.431 0.000 0.904 21 L HN 0.273 nan 8.230 nan 0.000 0.435 22 E N -0.656 119.495 120.200 -0.083 0.000 2.204 22 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 22 E C 1.919 178.526 176.600 0.012 0.000 0.989 22 E CA 1.093 57.477 56.400 -0.027 0.000 0.824 22 E CB -0.162 29.535 29.700 -0.005 0.000 0.756 22 E HN 0.548 nan 8.360 nan 0.000 0.477 23 H N 0.101 119.139 119.070 -0.053 0.000 2.372 23 H HA 0.092 4.647 4.556 -0.001 0.000 0.301 23 H C 2.073 177.390 175.328 -0.018 0.000 1.065 23 H CA 1.106 57.139 56.048 -0.025 0.000 1.364 23 H CB -0.060 29.691 29.762 -0.017 0.000 1.406 23 H HN 0.017 nan 8.280 nan 0.000 0.521 24 L N -0.151 121.079 121.223 0.012 0.000 2.201 24 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 24 L C 2.493 179.329 176.870 -0.056 0.000 1.105 24 L CA 0.965 55.780 54.840 -0.041 0.000 0.775 24 L CB -0.225 41.798 42.059 -0.059 0.000 0.913 24 L HN 0.254 nan 8.230 nan 0.000 0.440 25 R N -0.002 120.463 120.500 -0.058 0.000 2.090 25 R HA -0.124 4.215 4.340 -0.001 0.000 0.228 25 R C 2.118 178.441 176.300 0.038 0.000 1.110 25 R CA 1.118 57.229 56.100 0.018 0.000 0.973 25 R CB -0.168 30.131 30.300 -0.001 0.000 0.869 25 R HN 0.433 nan 8.270 nan 0.000 0.440 26 E N 0.524 120.697 120.200 -0.045 0.000 2.017 26 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 26 E C 0.770 177.325 176.600 -0.075 0.000 0.997 26 E CA 0.803 57.162 56.400 -0.068 0.000 0.804 26 E CB 0.080 29.703 29.700 -0.129 0.000 0.757 26 E HN 0.045 nan 8.360 nan 0.000 0.448 27 R N 1.854 122.257 120.500 -0.162 0.000 4.902 27 R HA 0.061 4.401 4.340 -0.001 0.000 0.201 27 R C 1.156 177.471 176.300 0.024 0.000 2.020 27 R CA 0.123 56.158 56.100 -0.108 0.000 1.674 27 R CB -0.795 29.386 30.300 -0.200 0.000 1.349 27 R HN 0.198 nan 8.270 nan 0.000 0.813 28 S N 0.335 116.084 115.700 0.082 0.000 2.419 28 S HA -0.196 4.273 4.470 -0.001 0.000 0.235 28 S C 1.398 176.054 174.600 0.093 0.000 1.019 28 S CA 1.381 59.693 58.200 0.187 0.000 0.982 28 S CB -0.118 63.157 63.200 0.125 0.000 0.789 28 S HN 0.546 nan 8.310 nan 0.000 0.490 29 D N 1.735 122.154 120.400 0.031 0.000 2.178 29 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 29 D C 0.456 176.780 176.300 0.041 0.000 0.980 29 D CA 0.572 54.579 54.000 0.011 0.000 0.842 29 D CB -0.548 40.251 40.800 -0.002 0.000 0.948 29 D HN 0.310 nan 8.370 nan 0.000 0.472 30 V N 2.515 122.467 119.914 0.062 0.000 2.393 30 V HA -0.043 4.076 4.120 -0.001 0.000 0.257 30 V C 0.786 176.945 176.094 0.108 0.000 1.040 30 V CA 0.137 62.477 62.300 0.066 0.000 1.097 30 V CB -0.083 31.770 31.823 0.050 0.000 1.101 30 V HN 0.157 nan 8.190 nan 0.000 0.479 31 Q N 3.812 123.664 119.800 0.087 0.000 2.330 31 Q HA 0.054 4.393 4.340 -0.001 0.000 0.279 31 Q C 0.988 177.039 176.000 0.085 0.000 1.024 31 Q CA -0.178 55.692 55.803 0.111 0.000 0.900 31 Q CB 0.625 29.401 28.738 0.063 0.000 1.221 31 Q HN 0.631 nan 8.270 nan 0.000 0.396 32 N N 2.413 121.195 118.700 0.136 0.000 2.120 32 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 32 N C 1.787 177.297 175.510 0.001 0.000 1.024 32 N CA 1.435 54.520 53.050 0.057 0.000 0.852 32 N CB -0.276 38.282 38.487 0.118 0.000 1.003 32 N HN 0.605 nan 8.380 nan 0.000 0.424 33 I N -0.075 120.515 120.570 0.034 0.000 2.179 33 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 33 I C 1.544 177.652 176.117 -0.015 0.000 1.088 33 I CA 1.522 62.828 61.300 0.011 0.000 1.357 33 I CB -0.550 37.465 38.000 0.026 0.000 1.051 33 I HN -0.193 nan 8.210 nan 0.000 0.409 34 D N 1.418 121.813 120.400 -0.009 0.000 2.104 34 D HA -0.050 4.589 4.640 -0.001 0.000 0.194 34 D C 1.310 177.571 176.300 -0.065 0.000 0.994 34 D CA 0.979 54.965 54.000 -0.023 0.000 0.830 34 D CB -0.377 40.419 40.800 -0.006 0.000 0.959 34 D HN 0.089 nan 8.370 nan 0.000 0.452 38 L N 1.771 122.974 121.223 -0.032 0.000 1.994 38 L HA 0.187 4.527 4.340 -0.001 0.000 0.208 38 L C 1.540 178.408 176.870 -0.004 0.000 1.071 38 L CA 2.669 57.497 54.840 -0.020 0.000 0.745 38 L CB -0.352 41.688 42.059 -0.033 0.000 0.892 38 L HN 0.341 nan 8.230 nan 0.000 0.431 39 A N -2.539 120.256 122.820 -0.041 0.000 2.508 39 A HA 0.507 4.826 4.320 -0.001 0.000 0.250 39 A C 1.462 179.141 177.584 0.158 0.000 1.208 39 A CA 0.441 52.504 52.037 0.043 0.000 0.960 39 A CB -0.021 18.966 19.000 -0.022 0.000 1.099 39 A HN 0.760 nan 8.150 nan 0.000 0.542 40 G N -0.603 108.241 108.800 0.074 0.000 2.155 40 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 40 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 40 G C 0.064 175.107 174.900 0.239 0.000 0.983 40 G CA 0.983 46.169 45.100 0.142 0.000 0.676 40 G HN 1.725 nan 8.290 nan 0.000 0.528 41 F N -1.370 118.600 119.950 0.035 0.000 2.692 41 F HA 0.817 5.343 4.527 -0.001 0.000 0.320 41 F C 0.227 175.985 175.800 -0.069 0.000 1.123 41 F CA -0.947 57.024 58.000 -0.048 0.000 0.961 41 F CB 0.799 39.792 39.000 -0.012 0.000 1.383 41 F HN 0.772 nan 8.300 nan 0.000 0.483 42 C N -0.219 119.002 119.300 -0.130 0.000 3.254 42 C HA 0.527 4.987 4.460 -0.001 0.000 0.374 42 C C 1.005 175.957 174.990 -0.064 0.000 1.710 42 C CA -0.833 58.061 59.018 -0.207 0.000 1.149 42 C CB 1.310 28.958 27.740 -0.154 0.000 2.019 42 C HN 1.076 nan 8.230 nan 0.000 0.427 43 R N 1.526 121.944 120.500 -0.138 0.000 2.189 43 R HA -0.056 4.283 4.340 -0.001 0.000 0.223 43 R C 1.811 177.982 176.300 -0.215 0.000 1.092 43 R CA 1.656 57.599 56.100 -0.262 0.000 0.989 43 R CB -0.411 29.521 30.300 -0.613 0.000 0.876 43 R HN 0.843 nan 8.270 nan 0.000 0.457 44 N N 1.074 119.692 118.700 -0.136 0.000 2.409 44 N HA -0.103 4.636 4.740 -0.001 0.000 0.179 44 N C 1.220 176.592 175.510 -0.230 0.000 1.032 44 N CA 1.061 54.028 53.050 -0.139 0.000 0.898 44 N CB -0.297 38.123 38.487 -0.112 0.000 0.971 44 N HN 0.162 nan 8.380 nan 0.000 0.441 45 C N 0.632 119.733 119.300 -0.331 0.000 2.457 45 C HA 0.192 4.652 4.460 -0.001 0.000 0.278 45 C C 2.907 177.323 174.990 -0.955 0.000 1.309 45 C CA -0.070 58.519 59.018 -0.715 0.000 1.735 45 C CB -1.175 26.068 27.740 -0.828 0.000 1.992 45 C HN 0.407 nan 8.230 nan 0.000 0.493 46 L N 0.830 121.755 121.223 -0.497 0.000 2.017 46 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 46 L C 2.681 179.567 176.870 0.027 0.000 1.073 46 L CA 1.543 56.311 54.840 -0.121 0.000 0.745 46 L CB -0.811 41.295 42.059 0.079 0.000 0.894 46 L HN 0.298 nan 8.230 nan 0.000 0.432 47 S N 0.060 115.727 115.700 -0.055 0.000 2.370 47 S HA -0.153 4.317 4.470 -0.001 0.000 0.226 47 S C 1.719 176.347 174.600 0.047 0.000 1.033 47 S CA 1.374 59.571 58.200 -0.004 0.000 1.011 47 S CB -0.367 62.804 63.200 -0.049 0.000 0.852 47 S HN 0.456 nan 8.310 nan 0.000 0.457 48 N N 0.416 119.085 118.700 -0.052 0.000 2.142 48 N HA -0.060 4.679 4.740 -0.001 0.000 0.186 48 N C 1.334 176.938 175.510 0.157 0.000 1.023 48 N CA 0.989 54.037 53.050 -0.003 0.000 0.852 48 N CB -0.369 38.060 38.487 -0.098 0.000 0.998 48 N HN 0.486 nan 8.380 nan 0.000 0.424 49 W N 0.935 122.274 121.300 0.064 0.000 2.363 49 W HA -0.043 4.617 4.660 -0.001 0.000 0.296 49 W C 2.235 178.769 176.519 0.025 0.000 1.212 49 W CA 0.073 57.432 57.345 0.023 0.000 1.260 49 W CB -1.427 28.030 29.460 -0.005 0.000 1.131 49 W HN 0.165 nan 8.180 nan 0.000 0.530 50 Y N 0.988 121.386 120.300 0.164 0.000 2.163 50 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 50 Y C 2.968 178.899 175.900 0.051 0.000 1.136 50 Y CA 2.544 60.682 58.100 0.063 0.000 1.147 50 Y CB -0.452 38.055 38.460 0.079 0.000 0.987 50 Y HN -0.216 nan 8.280 nan 0.000 0.509 51 R N 0.611 121.301 120.500 0.317 0.000 2.096 51 R HA -0.224 4.115 4.340 -0.001 0.000 0.240 51 R C 2.052 178.410 176.300 0.096 0.000 1.139 51 R CA 2.275 58.486 56.100 0.185 0.000 0.952 51 R CB -0.285 30.095 30.300 0.133 0.000 0.854 51 R HN 0.512 nan 8.270 nan 0.000 0.436 52 E N -0.406 119.856 120.200 0.103 0.000 2.110 52 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 52 E C 1.917 178.514 176.600 -0.004 0.000 0.988 52 E CA 1.136 57.572 56.400 0.059 0.000 0.804 52 E CB -0.091 29.665 29.700 0.093 0.000 0.745 52 E HN 0.462 nan 8.360 nan 0.000 0.458 53 A N 1.634 124.425 122.820 -0.049 0.000 1.873 53 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 53 A C 2.424 179.926 177.584 -0.137 0.000 1.186 53 A CA 1.532 53.489 52.037 -0.133 0.000 0.616 53 A CB -0.594 18.262 19.000 -0.241 0.000 0.823 53 A HN 0.279 nan 8.150 nan 0.000 0.442 54 A N 0.147 122.880 122.820 -0.146 0.000 1.883 54 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 54 A C 1.914 179.478 177.584 -0.034 0.000 1.186 54 A CA 1.682 53.666 52.037 -0.088 0.000 0.624 54 A CB -0.666 18.322 19.000 -0.021 0.000 0.822 54 A HN 0.627 nan 8.150 nan 0.000 0.444 55 E N -0.171 120.024 120.200 -0.009 0.000 2.085 55 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 55 E C 2.261 178.853 176.600 -0.014 0.000 0.994 55 E CA 1.097 57.496 56.400 -0.001 0.000 0.801 55 E CB -0.367 29.342 29.700 0.014 0.000 0.743 55 E HN 0.622 nan 8.360 nan 0.000 0.453 56 A N 1.138 123.942 122.820 -0.027 0.000 2.019 56 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 56 A C 2.203 179.763 177.584 -0.041 0.000 1.164 56 A CA 1.259 53.275 52.037 -0.035 0.000 0.644 56 A CB -0.171 18.800 19.000 -0.048 0.000 0.805 56 A HN 0.084 nan 8.150 nan 0.000 0.449 57 S N -1.479 114.192 115.700 -0.049 0.000 2.593 57 S HA 0.358 4.827 4.470 -0.001 0.000 0.217 57 S C 1.272 175.854 174.600 -0.030 0.000 0.966 57 S CA 0.712 58.883 58.200 -0.047 0.000 0.914 57 S CB -0.008 63.154 63.200 -0.063 0.000 0.776 57 S HN 1.612 nan 8.310 nan 0.000 0.523 58 G N 0.984 109.772 108.800 -0.021 0.000 2.142 58 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.225 58 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.225 58 G C -0.100 174.797 174.900 -0.005 0.000 1.015 58 G CA -0.097 44.996 45.100 -0.011 0.000 0.716 58 G HN 0.412 nan 8.290 nan 0.000 0.508 59 V N 1.632 121.544 119.914 -0.003 0.000 2.293 59 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 59 V C -1.121 174.986 176.094 0.021 0.000 1.021 59 V CA -1.424 60.882 62.300 0.010 0.000 0.815 59 V CB 1.323 33.153 31.823 0.012 0.000 1.025 59 V HN 0.178 nan 8.190 nan 0.000 0.448 63 K N 0.686 121.091 120.400 0.008 0.000 2.020 63 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 63 K C 1.565 178.148 176.600 -0.029 0.000 1.050 63 K CA 2.373 58.651 56.287 -0.014 0.000 0.929 63 K CB -0.485 31.997 32.500 -0.029 0.000 0.714 63 K HN 0.669 nan 8.250 nan 0.000 0.443 64 E N 0.588 120.779 120.200 -0.016 0.000 2.077 64 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 64 E C 1.900 178.500 176.600 0.000 0.000 0.989 64 E CA 1.710 58.103 56.400 -0.011 0.000 0.800 64 E CB 0.072 29.780 29.700 0.013 0.000 0.746 64 E HN 0.387 nan 8.360 nan 0.000 0.452 65 E N -0.318 119.889 120.200 0.013 0.000 2.077 65 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 65 E C 2.111 178.713 176.600 0.004 0.000 0.989 65 E CA 1.420 57.832 56.400 0.019 0.000 0.800 65 E CB -0.078 29.644 29.700 0.036 0.000 0.746 65 E HN 0.272 nan 8.360 nan 0.000 0.452 66 S N 0.699 116.404 115.700 0.008 0.000 2.402 66 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 66 S C 1.903 176.462 174.600 -0.068 0.000 1.021 66 S CA 0.551 58.737 58.200 -0.024 0.000 0.974 66 S CB -0.136 63.098 63.200 0.056 0.000 0.800 66 S HN 0.134 nan 8.310 nan 0.000 0.484 67 R N 1.064 121.550 120.500 -0.024 0.000 2.075 67 R HA 0.020 4.360 4.340 -0.001 0.000 0.232 67 R C 2.569 178.941 176.300 0.120 0.000 1.126 67 R CA 1.415 57.542 56.100 0.045 0.000 0.963 67 R CB -0.353 29.886 30.300 -0.101 0.000 0.858 67 R HN 0.641 nan 8.270 nan 0.000 0.435 68 E N 0.939 121.165 120.200 0.044 0.000 2.118 68 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 68 E C 1.858 178.460 176.600 0.005 0.000 0.992 68 E CA 1.138 57.566 56.400 0.047 0.000 0.804 68 E CB -0.028 29.690 29.700 0.029 0.000 0.741 68 E HN 0.285 nan 8.360 nan 0.000 0.458 69 I N -0.122 120.403 120.570 -0.074 0.000 2.179 69 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 69 I C 2.310 178.316 176.117 -0.186 0.000 1.088 69 I CA 0.792 61.989 61.300 -0.172 0.000 1.357 69 I CB -0.079 37.675 38.000 -0.410 0.000 1.051 69 I HN 0.068 nan 8.210 nan 0.000 0.409 70 V N -0.370 119.427 119.914 -0.194 0.000 2.358 70 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 70 V C 2.075 177.979 176.094 -0.316 0.000 1.047 70 V CA 1.859 64.005 62.300 -0.257 0.000 1.035 70 V CB -0.629 31.026 31.823 -0.279 0.000 0.658 70 V HN 0.339 nan 8.190 nan 0.000 0.452 71 Y N 0.378 120.540 120.300 -0.231 0.000 2.395 71 Y HA 0.371 4.920 4.550 -0.001 0.000 0.293 71 Y C 1.609 177.420 175.900 -0.148 0.000 1.123 71 Y CA 0.874 58.805 58.100 -0.282 0.000 1.227 71 Y CB -0.238 38.028 38.460 -0.323 0.000 1.012 71 Y HN 0.391 nan 8.280 nan 0.000 0.552 75 Y N 1.795 122.020 120.300 -0.124 0.000 2.315 75 Y HA -0.229 4.320 4.550 -0.001 0.000 0.288 75 Y C 1.688 177.544 175.900 -0.074 0.000 1.154 75 Y CA 2.259 60.192 58.100 -0.278 0.000 1.229 75 Y CB 0.164 38.363 38.460 -0.435 0.000 0.980 75 Y HN 0.484 nan 8.280 nan 0.000 0.540 76 E N 0.420 120.535 120.200 -0.140 0.000 2.031 76 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 76 E C 2.089 178.614 176.600 -0.125 0.000 0.994 76 E CA 1.709 58.007 56.400 -0.171 0.000 0.800 76 E CB -0.295 29.368 29.700 -0.062 0.000 0.752 76 E HN 0.553 nan 8.360 nan 0.000 0.447 77 E N -0.578 119.598 120.200 -0.040 0.000 2.171 77 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 77 E C 1.510 178.115 176.600 0.008 0.000 0.997 77 E CA 1.205 57.598 56.400 -0.011 0.000 0.810 77 E CB -0.150 29.567 29.700 0.029 0.000 0.738 77 E HN 0.372 nan 8.360 nan 0.000 0.467 78 W N 1.297 122.494 121.300 -0.171 0.000 2.441 78 W HA -0.085 4.575 4.660 -0.001 0.000 0.302 78 W C 2.245 178.643 176.519 -0.202 0.000 1.191 78 W CA 1.265 58.526 57.345 -0.139 0.000 1.327 78 W CB 0.109 29.520 29.460 -0.080 0.000 1.128 78 W HN -0.142 nan 8.180 nan 0.000 0.522 79 R N 0.736 121.101 120.500 -0.226 0.000 2.236 79 R HA -0.049 4.291 4.340 -0.001 0.000 0.208 79 R C 1.547 177.632 176.300 -0.359 0.000 1.036 79 R CA 1.901 57.745 56.100 -0.426 0.000 1.001 79 R CB -1.530 28.515 30.300 -0.425 0.000 0.896 79 R HN 0.334 nan 8.270 nan 0.000 0.464 80 T N -2.120 112.272 114.554 -0.271 0.000 3.014 80 T HA -0.008 4.341 4.350 -0.001 0.000 0.263 80 T C 1.448 176.022 174.700 -0.210 0.000 1.078 80 T CA 0.478 62.458 62.100 -0.200 0.000 1.135 80 T CB -0.095 68.691 68.868 -0.136 0.000 0.895 80 T HN 0.293 nan 8.240 nan 0.000 0.480 81 Q N 1.528 121.174 119.800 -0.257 0.000 2.307 81 Q HA 0.207 4.546 4.340 -0.001 0.000 0.216 81 Q C 0.739 176.504 176.000 -0.392 0.000 0.931 81 Q CA -0.442 55.198 55.803 -0.273 0.000 0.953 81 Q CB -0.273 28.322 28.738 -0.237 0.000 1.006 81 Q HN 0.561 nan 8.270 nan 0.000 0.472 85 E N 0.956 121.103 120.200 -0.089 0.000 2.179 85 E HA 0.650 4.999 4.350 -0.001 0.000 0.275 85 E C 0.471 177.043 176.600 -0.047 0.000 0.945 85 E CA -0.594 55.764 56.400 -0.070 0.000 0.792 85 E CB 1.944 31.592 29.700 -0.087 0.000 1.125 85 E HN 0.279 nan 8.360 nan 0.000 0.397 86 A N 2.563 125.367 122.820 -0.027 0.000 2.555 86 A HA 0.077 4.396 4.320 -0.001 0.000 0.233 86 A C 0.408 177.994 177.584 0.003 0.000 1.060 86 A CA 0.224 52.261 52.037 -0.001 0.000 0.759 86 A CB 0.017 19.031 19.000 0.024 0.000 0.995 86 A HN 0.654 nan 8.150 nan 0.000 0.506 87 S N 2.253 117.963 115.700 0.018 0.000 2.608 87 S HA 0.320 4.789 4.470 -0.001 0.000 0.261 87 S C -1.938 172.672 174.600 0.017 0.000 1.314 87 S CA -0.623 57.585 58.200 0.013 0.000 0.992 87 S CB 0.175 63.387 63.200 0.020 0.000 0.935 87 S HN 0.480 nan 8.310 nan 0.000 0.564 88 P HA -0.181 nan 4.420 nan 0.000 0.216 88 P C 1.640 178.942 177.300 0.002 0.000 1.150 88 P CA 1.440 64.542 63.100 0.003 0.000 0.843 88 P CB -0.073 31.627 31.700 -0.001 0.000 0.787 89 E N 0.256 120.459 120.200 0.005 0.000 2.152 89 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 89 E C 1.749 178.344 176.600 -0.008 0.000 0.983 89 E CA 1.160 57.554 56.400 -0.010 0.000 0.818 89 E CB -0.925 28.771 29.700 -0.006 0.000 0.758 89 E HN 0.378 nan 8.360 nan 0.000 0.467 90 Q N 0.944 120.778 119.800 0.056 0.000 2.083 90 Q HA -0.035 4.304 4.340 -0.001 0.000 0.198 90 Q C 2.199 178.287 176.000 0.146 0.000 0.969 90 Q CA 1.231 57.135 55.803 0.168 0.000 0.838 90 Q CB -0.062 28.796 28.738 0.200 0.000 0.900 90 Q HN 0.220 nan 8.270 nan 0.000 0.436 91 K N 0.885 121.329 120.400 0.074 0.000 2.009 91 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 91 K C 2.169 178.778 176.600 0.015 0.000 1.049 91 K CA 1.387 57.705 56.287 0.053 0.000 0.929 91 K CB -0.309 32.206 32.500 0.024 0.000 0.714 91 K HN 0.163 nan 8.250 nan 0.000 0.440 92 A N 1.174 123.981 122.820 -0.021 0.000 1.948 92 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 92 A C 2.295 179.804 177.584 -0.124 0.000 1.177 92 A CA 2.152 54.154 52.037 -0.058 0.000 0.636 92 A CB -0.742 18.224 19.000 -0.056 0.000 0.815 92 A HN 0.400 nan 8.150 nan 0.000 0.449 93 A N -2.113 120.572 122.820 -0.226 0.000 1.930 93 A HA 0.277 4.597 4.320 -0.001 0.000 0.215 93 A C 1.597 178.869 177.584 -0.521 0.000 1.176 93 A CA 1.388 53.115 52.037 -0.517 0.000 0.632 93 A CB -0.305 18.120 19.000 -0.959 0.000 0.819 93 A HN 0.516 nan 8.150 nan 0.000 0.445 94 F N -1.240 118.705 119.950 -0.009 0.000 2.784 94 F HA 0.280 4.806 4.527 -0.001 0.000 0.323 94 F C 0.836 176.630 175.800 -0.010 0.000 1.085 94 F CA -0.123 57.871 58.000 -0.009 0.000 1.196 94 F CB 0.596 39.589 39.000 -0.011 0.000 1.053 94 F HN 0.075 nan 8.300 nan 0.000 0.578 95 E N 0.776 121.057 120.200 0.135 0.000 2.947 95 E HA 0.267 4.617 4.350 -0.001 0.000 0.229 95 E C 0.976 177.599 176.600 0.037 0.000 1.158 95 E CA -0.063 56.386 56.400 0.080 0.000 1.441 95 E CB 0.529 30.269 29.700 0.067 0.000 1.414 95 E HN 0.227 nan 8.360 nan 0.000 0.432 96 R N -0.544 119.973 120.500 0.028 0.000 4.897 96 R HA 0.122 4.461 4.340 -0.001 0.000 0.090 96 R C -0.023 176.281 176.300 0.007 0.000 0.661 96 R CA 0.098 56.203 56.100 0.009 0.000 1.205 96 R CB -0.084 30.213 30.300 -0.006 0.000 1.492 96 R HN -0.012 nan 8.270 nan 0.000 0.398 97 N N 0.000 118.701 118.700 0.002 0.000 1.763 97 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 97 N CA 0.000 53.051 53.050 0.002 0.000 0.885 97 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667