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 2a7w_1_C DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.043 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 V N 0.463 120.412 119.914 0.057 0.000 3.161 5 V HA 0.241 4.361 4.120 0.001 0.000 0.228 5 V C 2.472 178.617 176.094 0.086 0.000 1.415 5 V CA 0.191 62.529 62.300 0.065 0.000 1.285 5 V CB 0.510 32.373 31.823 0.066 0.000 1.100 5 V HN 0.175 nan 8.190 nan 0.000 0.478 6 L N 0.218 121.500 121.223 0.098 0.000 2.093 6 L HA -0.078 4.263 4.340 0.001 0.000 0.208 6 L C 2.485 179.408 176.870 0.089 0.000 1.085 6 L CA 1.641 56.550 54.840 0.115 0.000 0.755 6 L CB -0.658 41.472 42.059 0.119 0.000 0.904 6 L HN 0.287 nan 8.230 nan 0.000 0.435 7 K N 0.367 120.807 120.400 0.067 0.000 2.063 7 K HA -0.156 4.164 4.320 0.001 0.000 0.208 7 K C 1.871 178.505 176.600 0.058 0.000 1.048 7 K CA 1.584 57.903 56.287 0.053 0.000 0.928 7 K CB -0.318 32.207 32.500 0.042 0.000 0.713 7 K HN 0.458 nan 8.250 nan 0.000 0.442 8 N N 1.021 119.758 118.700 0.061 0.000 2.120 8 N HA -0.135 4.605 4.740 0.001 0.000 0.188 8 N C 2.031 177.590 175.510 0.081 0.000 1.024 8 N CA 1.168 54.255 53.050 0.062 0.000 0.852 8 N CB -0.206 38.314 38.487 0.056 0.000 1.003 8 N HN 0.175 nan 8.380 nan 0.000 0.424 9 I N 1.650 122.283 120.570 0.104 0.000 2.226 9 I HA -0.223 3.947 4.170 0.001 0.000 0.245 9 I C 2.642 178.837 176.117 0.129 0.000 1.100 9 I CA 0.798 62.187 61.300 0.148 0.000 1.374 9 I CB -0.418 37.704 38.000 0.205 0.000 1.057 9 I HN 0.072 nan 8.210 nan 0.000 0.413 10 A N 0.861 123.739 122.820 0.096 0.000 1.865 10 A HA -0.263 4.057 4.320 0.001 0.000 0.217 10 A C 1.973 179.597 177.584 0.067 0.000 1.191 10 A CA 2.237 54.316 52.037 0.070 0.000 0.623 10 A CB -0.714 18.317 19.000 0.052 0.000 0.826 10 A HN 0.358 nan 8.150 nan 0.000 0.444 11 D N -0.506 119.930 120.400 0.059 0.000 2.149 11 D HA -0.107 4.533 4.640 0.001 0.000 0.198 11 D C 2.014 178.350 176.300 0.060 0.000 0.990 11 D CA 1.902 55.931 54.000 0.048 0.000 0.839 11 D CB -0.742 40.083 40.800 0.042 0.000 0.948 11 D HN 0.454 nan 8.370 nan 0.000 0.460 12 T N 1.103 115.705 114.554 0.081 0.000 2.821 12 T HA -0.040 4.311 4.350 0.001 0.000 0.267 12 T C 2.270 177.044 174.700 0.123 0.000 1.046 12 T CA 0.460 62.618 62.100 0.097 0.000 1.139 12 T CB -0.177 68.760 68.868 0.114 0.000 0.871 12 T HN 0.125 nan 8.240 nan 0.000 0.454 13 L N 0.735 122.041 121.223 0.139 0.000 1.994 13 L HA -0.092 4.248 4.340 0.001 0.000 0.208 13 L C 2.771 179.742 176.870 0.167 0.000 1.071 13 L CA 1.494 56.455 54.840 0.201 0.000 0.745 13 L CB -0.597 41.564 42.059 0.171 0.000 0.892 13 L HN 0.294 nan 8.230 nan 0.000 0.431 14 E N 0.212 120.454 120.200 0.069 0.000 2.110 14 E HA -0.227 4.124 4.350 0.001 0.000 0.193 14 E C 2.274 178.864 176.600 -0.018 0.000 0.988 14 E CA 1.073 57.464 56.400 -0.015 0.000 0.804 14 E CB -0.190 29.501 29.700 -0.015 0.000 0.745 14 E HN 0.509 nan 8.360 nan 0.000 0.458 15 A N 2.301 125.136 122.820 0.025 0.000 1.851 15 A HA -0.221 4.099 4.320 0.001 0.000 0.216 15 A C 2.076 179.676 177.584 0.028 0.000 1.195 15 A CA 1.828 53.880 52.037 0.024 0.000 0.622 15 A CB -0.591 18.434 19.000 0.042 0.000 0.831 15 A HN 0.268 nan 8.150 nan 0.000 0.444 16 R N -0.846 119.697 120.500 0.072 0.000 2.363 16 R HA 0.209 4.549 4.340 0.001 0.000 0.236 16 R C 1.492 177.854 176.300 0.103 0.000 0.966 16 R CA 0.367 56.524 56.100 0.095 0.000 1.100 16 R CB -0.191 30.189 30.300 0.134 0.000 1.125 16 R HN 0.332 nan 8.270 nan 0.000 0.514 17 R N 2.236 122.713 120.500 -0.039 0.000 2.094 17 R HA -0.153 4.187 4.340 0.001 0.000 0.239 17 R C 0.246 176.402 176.300 -0.240 0.000 1.137 17 R CA 1.949 57.828 56.100 -0.369 0.000 0.943 17 R CB -0.060 29.982 30.300 -0.430 0.000 0.850 17 R HN 0.451 nan 8.270 nan 0.000 0.433 18 E N -0.404 119.727 120.200 -0.114 0.000 3.269 18 E HA 0.350 4.700 4.350 0.001 0.000 0.221 18 E C -0.909 175.687 176.600 -0.008 0.000 1.113 18 E CA -0.214 56.153 56.400 -0.055 0.000 1.385 18 E CB 1.071 30.726 29.700 -0.074 0.000 1.345 18 E HN 0.449 nan 8.360 nan 0.000 0.435 19 A N 0.722 123.558 122.820 0.026 0.000 2.517 19 A HA 0.798 5.119 4.320 0.001 0.000 0.280 19 A C 0.210 177.803 177.584 0.016 0.000 1.353 19 A CA -0.381 51.672 52.037 0.027 0.000 0.907 19 A CB 0.342 19.371 19.000 0.049 0.000 1.495 19 A HN 0.351 nan 8.150 nan 0.000 0.506 20 A N -0.335 122.488 122.820 0.005 0.000 2.440 20 A HA 0.516 4.837 4.320 0.001 0.000 0.251 20 A C -1.712 175.851 177.584 -0.034 0.000 1.089 20 A CA -0.996 51.025 52.037 -0.026 0.000 0.779 20 A CB -0.418 18.572 19.000 -0.018 0.000 1.022 20 A HN 0.453 nan 8.150 nan 0.000 0.492 21 P HA -0.161 nan 4.420 nan 0.000 0.217 21 P C 0.996 178.280 177.300 -0.026 0.000 1.148 21 P CA 1.221 64.246 63.100 -0.126 0.000 0.828 21 P CB 0.272 31.754 31.700 -0.362 0.000 0.783 22 Q N -1.444 118.342 119.800 -0.023 0.000 2.408 22 Q HA 0.070 4.411 4.340 0.001 0.000 0.205 22 Q C 2.082 178.098 176.000 0.028 0.000 0.919 22 Q CA 0.490 56.300 55.803 0.011 0.000 0.932 22 Q CB -0.783 27.957 28.738 0.003 0.000 1.058 22 Q HN 0.218 nan 8.270 nan 0.000 0.517 23 S N 0.275 115.991 115.700 0.026 0.000 2.359 23 S HA -0.106 4.364 4.470 0.001 0.000 0.223 23 S C 1.128 175.763 174.600 0.059 0.000 1.039 23 S CA 1.557 59.780 58.200 0.039 0.000 1.042 23 S CB 0.119 63.343 63.200 0.040 0.000 0.915 23 S HN 0.345 nan 8.310 nan 0.000 0.439 24 S N -2.769 112.977 115.700 0.077 0.000 2.752 24 S HA 0.471 4.941 4.470 0.001 0.000 0.284 24 S C -0.123 174.561 174.600 0.139 0.000 1.189 24 S CA -0.091 58.175 58.200 0.110 0.000 0.835 24 S CB 0.353 63.623 63.200 0.116 0.000 1.192 24 S HN 0.409 nan 8.310 nan 0.000 0.506 25 Y N 1.852 122.183 120.300 0.051 0.000 2.184 25 Y HA 0.077 4.627 4.550 0.000 0.000 0.290 25 Y C 1.898 177.822 175.900 0.040 0.000 1.129 25 Y CA 2.341 60.471 58.100 0.051 0.000 1.144 25 Y CB -0.852 37.641 38.460 0.054 0.000 0.995 25 Y HN 0.331 nan 8.280 nan 0.000 0.513 26 V N 1.061 120.912 119.914 -0.106 0.000 2.392 26 V HA -0.331 3.789 4.120 0.001 0.000 0.249 26 V C 2.709 178.661 176.094 -0.236 0.000 1.059 26 V CA 1.832 63.958 62.300 -0.291 0.000 1.051 26 V CB -1.721 30.088 31.823 -0.024 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.455 27 A N 0.809 123.634 122.820 0.009 0.000 1.898 27 A HA -0.182 4.138 4.320 0.001 0.000 0.216 27 A C 2.566 180.204 177.584 0.091 0.000 1.181 27 A CA 2.074 54.191 52.037 0.132 0.000 0.620 27 A CB -0.734 18.333 19.000 0.112 0.000 0.819 27 A HN 0.682 nan 8.150 nan 0.000 0.442 28 S N -0.020 115.684 115.700 0.006 0.000 2.382 28 S HA -0.104 4.366 4.470 0.001 0.000 0.228 28 S C 1.943 176.538 174.600 -0.007 0.000 1.027 28 S CA 1.353 59.574 58.200 0.035 0.000 0.991 28 S CB -0.718 62.504 63.200 0.037 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.159 120.935 121.223 -0.215 0.000 1.976 29 L HA -0.046 4.294 4.340 0.001 0.000 0.209 29 L C 2.621 179.425 176.870 -0.110 0.000 1.071 29 L CA 1.966 56.638 54.840 -0.280 0.000 0.746 29 L CB -0.626 41.093 42.059 -0.567 0.000 0.890 29 L HN 0.302 nan 8.230 nan 0.000 0.432 30 F N -1.190 118.743 119.950 -0.028 0.000 2.154 30 F HA -0.347 4.181 4.527 0.001 0.000 0.301 30 F C 2.709 178.574 175.800 0.109 0.000 1.087 30 F CA 1.440 59.479 58.000 0.065 0.000 1.274 30 F CB -0.396 38.648 39.000 0.073 0.000 1.009 30 F HN 0.288 nan 8.300 nan 0.000 0.485 31 H N 0.866 120.051 119.070 0.192 0.000 2.395 31 H HA -0.096 4.461 4.556 0.001 0.000 0.299 31 H C 2.009 177.385 175.328 0.079 0.000 1.070 31 H CA 1.362 57.480 56.048 0.116 0.000 1.356 31 H CB 0.102 29.910 29.762 0.077 0.000 1.401 31 H HN 0.249 nan 8.280 nan 0.000 0.524 32 K N -0.030 120.365 120.400 -0.009 0.000 2.097 32 K HA 0.039 4.360 4.320 0.001 0.000 0.205 32 K C 0.870 177.418 176.600 -0.087 0.000 1.050 32 K CA 0.720 56.957 56.287 -0.083 0.000 0.938 32 K CB 0.177 32.654 32.500 -0.038 0.000 0.718 32 K HN 0.488 nan 8.250 nan 0.000 0.442 33 G N 0.182 108.951 108.800 -0.052 0.000 2.371 33 G HA2 -0.193 3.768 3.960 0.001 0.000 0.663 33 G HA3 -0.193 3.768 3.960 0.001 0.000 0.663 33 G C 0.053 174.765 174.900 -0.312 0.000 1.311 33 G CA -0.130 44.923 45.100 -0.079 0.000 0.985 33 G HN 0.114 nan 8.290 nan 0.000 0.566 34 E N -0.671 119.256 120.200 -0.454 0.000 2.038 34 E HA -0.196 4.155 4.350 0.001 0.000 0.195 34 E C 1.817 178.243 176.600 -0.291 0.000 1.000 34 E CA 1.993 58.026 56.400 -0.611 0.000 0.803 34 E CB -0.116 29.395 29.700 -0.315 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.448 35 D N 0.172 120.477 120.400 -0.159 0.000 2.104 35 D HA -0.174 4.466 4.640 0.001 0.000 0.194 35 D C 1.836 178.075 176.300 -0.103 0.000 0.994 35 D CA 1.611 55.552 54.000 -0.098 0.000 0.830 35 D CB -0.506 40.258 40.800 -0.059 0.000 0.959 35 D HN 0.322 nan 8.370 nan 0.000 0.452 36 A N 0.332 123.085 122.820 -0.112 0.000 1.978 36 A HA -0.158 4.162 4.320 0.001 0.000 0.220 36 A C 2.352 179.867 177.584 -0.115 0.000 1.170 36 A CA 1.023 53.003 52.037 -0.095 0.000 0.636 36 A CB -0.668 18.279 19.000 -0.087 0.000 0.810 36 A HN 0.253 nan 8.150 nan 0.000 0.448 37 I N -0.747 119.721 120.570 -0.169 0.000 2.333 37 I HA -0.173 3.997 4.170 0.001 0.000 0.246 37 I C 2.221 178.275 176.117 -0.105 0.000 1.106 37 I CA 0.780 61.985 61.300 -0.157 0.000 1.411 37 I CB -0.269 37.579 38.000 -0.254 0.000 1.082 37 I HN 0.257 nan 8.210 nan 0.000 0.420 38 L N 0.456 121.616 121.223 -0.105 0.000 2.141 38 L HA -0.172 4.169 4.340 0.001 0.000 0.209 38 L C 2.610 179.448 176.870 -0.054 0.000 1.094 38 L CA 1.087 55.891 54.840 -0.060 0.000 0.763 38 L CB -0.577 41.454 42.059 -0.047 0.000 0.908 38 L HN 0.185 nan 8.230 nan 0.000 0.437 39 K N 0.380 120.742 120.400 -0.063 0.000 2.009 39 K HA -0.226 4.095 4.320 0.001 0.000 0.210 39 K C 2.185 178.739 176.600 -0.076 0.000 1.049 39 K CA 1.373 57.627 56.287 -0.055 0.000 0.929 39 K CB -0.142 32.329 32.500 -0.049 0.000 0.714 39 K HN 0.031 nan 8.250 nan 0.000 0.440 40 K N 1.036 121.364 120.400 -0.119 0.000 2.057 40 K HA -0.091 4.229 4.320 0.001 0.000 0.207 40 K C 2.006 178.486 176.600 -0.201 0.000 1.049 40 K CA 0.851 56.995 56.287 -0.238 0.000 0.931 40 K CB -0.343 31.890 32.500 -0.444 0.000 0.714 40 K HN -0.094 nan 8.250 nan 0.000 0.440 41 V N 0.610 120.466 119.914 -0.097 0.000 2.287 41 V HA -0.280 3.841 4.120 0.001 0.000 0.248 41 V C 2.252 178.341 176.094 -0.008 0.000 1.053 41 V CA 2.079 64.372 62.300 -0.011 0.000 1.027 41 V CB -0.864 30.972 31.823 0.022 0.000 0.646 41 V HN 0.439 nan 8.190 nan 0.000 0.447 42 A N -0.532 122.276 122.820 -0.020 0.000 1.902 42 A HA -0.270 4.050 4.320 0.001 0.000 0.217 42 A C 2.287 179.862 177.584 -0.015 0.000 1.181 42 A CA 1.974 54.005 52.037 -0.011 0.000 0.623 42 A CB -0.528 18.464 19.000 -0.013 0.000 0.818 42 A HN 0.638 nan 8.150 nan 0.000 0.443 43 E N -0.288 119.891 120.200 -0.034 0.000 2.038 43 E HA -0.247 4.104 4.350 0.001 0.000 0.195 43 E C 1.785 178.371 176.600 -0.023 0.000 1.000 43 E CA 1.498 57.879 56.400 -0.032 0.000 0.803 43 E CB -0.124 29.543 29.700 -0.055 0.000 0.750 43 E HN 0.529 nan 8.360 nan 0.000 0.448 44 E N 0.177 120.358 120.200 -0.030 0.000 2.153 44 E HA -0.162 4.189 4.350 0.001 0.000 0.194 44 E C 1.859 178.465 176.600 0.010 0.000 0.988 44 E CA 0.966 57.364 56.400 -0.004 0.000 0.811 44 E CB -0.327 29.396 29.700 0.039 0.000 0.746 44 E HN 0.397 nan 8.360 nan 0.000 0.466 45 A N 1.427 124.259 122.820 0.021 0.000 1.898 45 A HA -0.013 4.307 4.320 0.001 0.000 0.216 45 A C 2.410 180.003 177.584 0.015 0.000 1.181 45 A CA 1.866 53.921 52.037 0.030 0.000 0.620 45 A CB -0.483 18.536 19.000 0.032 0.000 0.819 45 A HN 0.268 nan 8.150 nan 0.000 0.442 46 A N -0.514 122.311 122.820 0.008 0.000 1.930 46 A HA -0.105 4.215 4.320 0.001 0.000 0.217 46 A C 1.943 179.532 177.584 0.007 0.000 1.175 46 A CA 1.771 53.813 52.037 0.009 0.000 0.627 46 A CB -0.446 18.558 19.000 0.007 0.000 0.815 46 A HN 0.581 nan 8.150 nan 0.000 0.443 47 E N -0.787 119.412 120.200 -0.002 0.000 2.150 47 E HA -0.112 4.238 4.350 0.001 0.000 0.193 47 E C 1.921 178.493 176.600 -0.048 0.000 0.985 47 E CA 1.509 57.903 56.400 -0.010 0.000 0.814 47 E CB -0.136 29.546 29.700 -0.030 0.000 0.752 47 E HN 0.548 nan 8.360 nan 0.000 0.466 48 T N 0.699 115.225 114.554 -0.046 0.000 2.746 48 T HA -0.101 4.249 4.350 0.001 0.000 0.267 48 T C 0.701 175.393 174.700 -0.014 0.000 1.039 48 T CA 0.375 62.448 62.100 -0.045 0.000 1.142 48 T CB -0.086 68.776 68.868 -0.010 0.000 0.866 48 T HN -0.015 nan 8.240 nan 0.000 0.444 52 S N 0.187 115.899 115.700 0.020 0.000 2.359 52 S HA -0.210 4.261 4.470 0.001 0.000 0.224 52 S C 2.004 176.616 174.600 0.020 0.000 1.035 52 S CA 2.350 60.559 58.200 0.015 0.000 1.018 52 S CB -0.252 62.955 63.200 0.011 0.000 0.876 52 S HN 0.372 nan 8.310 nan 0.000 0.448 53 K N 1.239 121.652 120.400 0.022 0.000 2.057 53 K HA 0.010 4.330 4.320 0.001 0.000 0.207 53 K C 1.326 177.938 176.600 0.020 0.000 1.049 53 K CA 1.603 57.902 56.287 0.020 0.000 0.931 53 K CB -0.393 32.119 32.500 0.019 0.000 0.714 53 K HN 0.344 nan 8.250 nan 0.000 0.440 54 D N -0.030 120.387 120.400 0.028 0.000 2.363 54 D HA -0.019 4.621 4.640 0.001 0.000 0.226 54 D C 0.068 176.381 176.300 0.022 0.000 1.020 54 D CA 0.276 54.291 54.000 0.024 0.000 0.892 54 D CB 0.207 41.026 40.800 0.031 0.000 0.900 54 D HN 0.002 nan 8.370 nan 0.000 0.531 55 K N 0.221 120.634 120.400 0.022 0.000 3.104 55 K HA -0.202 4.118 4.320 0.001 0.000 0.285 55 K C -0.251 176.361 176.600 0.021 0.000 1.136 55 K CA 0.738 57.035 56.287 0.017 0.000 0.842 55 K CB -1.159 31.347 32.500 0.011 0.000 1.217 55 K HN 0.068 nan 8.250 nan 0.000 0.467 56 D N 0.809 121.231 120.400 0.036 0.000 2.545 56 D HA 0.049 4.689 4.640 0.001 0.000 0.227 56 D C 0.661 176.992 176.300 0.052 0.000 1.150 56 D CA 0.175 54.203 54.000 0.046 0.000 1.046 56 D CB 0.248 41.090 40.800 0.071 0.000 1.098 56 D HN 0.229 nan 8.370 nan 0.000 0.502 57 K N 1.127 121.542 120.400 0.024 0.000 2.218 57 K HA -0.185 4.135 4.320 0.001 0.000 0.205 57 K C 1.563 178.168 176.600 0.009 0.000 1.046 57 K CA 0.807 57.100 56.287 0.010 0.000 0.933 57 K CB 0.237 32.737 32.500 0.000 0.000 0.728 57 K HN 0.306 nan 8.250 nan 0.000 0.454 58 L N -0.130 121.108 121.223 0.025 0.000 2.131 58 L HA -0.105 4.235 4.340 0.001 0.000 0.206 58 L C 2.361 179.266 176.870 0.059 0.000 1.087 58 L CA 1.480 56.334 54.840 0.024 0.000 0.767 58 L CB -0.473 41.598 42.059 0.020 0.000 0.917 58 L HN 0.293 nan 8.230 nan 0.000 0.441 59 H N -1.179 117.872 119.070 -0.032 0.000 2.395 59 H HA -0.133 4.423 4.556 0.000 0.000 0.299 59 H C 2.181 177.489 175.328 -0.033 0.000 1.070 59 H CA 1.159 57.189 56.048 -0.031 0.000 1.356 59 H CB 0.417 30.165 29.762 -0.023 0.000 1.401 59 H HN 0.202 nan 8.280 nan 0.000 0.524 60 L N 0.893 122.091 121.223 -0.043 0.000 1.989 60 L HA -0.175 4.165 4.340 0.001 0.000 0.211 60 L C 2.385 179.176 176.870 -0.131 0.000 1.071 60 L CA 1.407 56.186 54.840 -0.101 0.000 0.749 60 L CB -0.896 41.137 42.059 -0.044 0.000 0.890 60 L HN 0.090 nan 8.230 nan 0.000 0.431 61 V N 0.139 119.989 119.914 -0.105 0.000 2.407 61 V HA -0.244 3.876 4.120 0.001 0.000 0.248 61 V C 2.746 178.749 176.094 -0.153 0.000 1.055 61 V CA 1.909 64.126 62.300 -0.138 0.000 1.049 61 V CB -0.792 30.965 31.823 -0.110 0.000 0.662 61 V HN 0.462 nan 8.190 nan 0.000 0.455 62 R N -0.188 120.239 120.500 -0.120 0.000 2.096 62 R HA -0.124 4.217 4.340 0.001 0.000 0.235 62 R C 2.284 178.501 176.300 -0.137 0.000 1.127 62 R CA 1.246 57.282 56.100 -0.107 0.000 0.968 62 R CB -0.293 29.982 30.300 -0.041 0.000 0.861 62 R HN 0.521 nan 8.270 nan 0.000 0.440 63 E N 0.540 120.613 120.200 -0.212 0.000 2.046 63 E HA -0.081 4.269 4.350 0.001 0.000 0.190 63 E C 2.250 178.790 176.600 -0.100 0.000 0.982 63 E CA 0.740 57.031 56.400 -0.182 0.000 0.800 63 E CB -0.412 29.112 29.700 -0.292 0.000 0.756 63 E HN 0.052 nan 8.360 nan 0.000 0.449 64 V N 1.892 121.720 119.914 -0.143 0.000 2.380 64 V HA -0.280 3.840 4.120 0.001 0.000 0.251 64 V C 2.378 178.302 176.094 -0.282 0.000 1.063 64 V CA 1.906 64.104 62.300 -0.170 0.000 1.055 64 V CB -0.819 30.854 31.823 -0.251 0.000 0.657 64 V HN 0.256 nan 8.190 nan 0.000 0.455 65 A N -0.525 122.138 122.820 -0.261 0.000 1.897 65 A HA -0.223 4.097 4.320 0.001 0.000 0.215 65 A C 2.082 179.699 177.584 0.055 0.000 1.181 65 A CA 1.759 53.678 52.037 -0.198 0.000 0.620 65 A CB -0.573 18.322 19.000 -0.176 0.000 0.821 65 A HN 0.515 nan 8.150 nan 0.000 0.443 66 D N -0.583 119.861 120.400 0.074 0.000 2.178 66 D HA -0.115 4.525 4.640 0.001 0.000 0.201 66 D C 1.771 178.318 176.300 0.413 0.000 0.980 66 D CA 0.945 55.088 54.000 0.238 0.000 0.842 66 D CB -0.161 40.740 40.800 0.168 0.000 0.948 66 D HN 0.268 nan 8.370 nan 0.000 0.472 67 L N -0.378 121.013 121.223 0.280 0.000 1.961 67 L HA -0.115 4.226 4.340 0.001 0.000 0.210 67 L C 1.890 179.021 176.870 0.435 0.000 1.072 67 L CA 1.675 56.706 54.840 0.318 0.000 0.749 67 L CB -1.061 41.161 42.059 0.270 0.000 0.889 67 L HN 0.104 nan 8.230 nan 0.000 0.432 68 W N -0.618 120.760 121.300 0.130 0.000 2.321 68 W HA -0.276 4.384 4.660 0.000 0.000 0.306 68 W C 2.658 179.256 176.519 0.131 0.000 1.217 68 W CA 1.648 59.059 57.345 0.110 0.000 1.257 68 W CB -1.521 27.997 29.460 0.097 0.000 1.145 68 W HN 0.298 nan 8.180 nan 0.000 0.509 69 F N 0.435 120.544 119.950 0.265 0.000 2.095 69 F HA -0.270 4.257 4.527 0.000 0.000 0.298 69 F C 2.407 178.206 175.800 -0.003 0.000 1.104 69 F CA 2.500 60.551 58.000 0.084 0.000 1.232 69 F CB -0.942 38.043 39.000 -0.025 0.000 0.987 69 F HN -0.088 nan 8.300 nan 0.000 0.475 70 H N -0.994 118.132 119.070 0.093 0.000 2.457 70 H HA 0.010 4.566 4.556 0.001 0.000 0.294 70 H C 1.362 176.631 175.328 -0.098 0.000 1.064 70 H CA 1.101 57.100 56.048 -0.081 0.000 1.330 70 H CB -0.572 29.231 29.762 0.068 0.000 1.395 70 H HN 0.142 nan 8.280 nan 0.000 0.541 74 L N 1.028 122.243 121.223 -0.012 0.000 1.994 74 L HA -0.034 4.306 4.340 0.001 0.000 0.208 74 L C 2.179 179.157 176.870 0.180 0.000 1.071 74 L CA 2.440 57.322 54.840 0.070 0.000 0.745 74 L CB -0.559 41.544 42.059 0.073 0.000 0.892 74 L HN 0.370 nan 8.230 nan 0.000 0.431 75 L N -1.067 120.240 121.223 0.141 0.000 2.013 75 L HA -0.297 4.044 4.340 0.001 0.000 0.212 75 L C 2.389 179.347 176.870 0.147 0.000 1.073 75 L CA 2.050 56.980 54.840 0.149 0.000 0.753 75 L CB -1.150 40.950 42.059 0.069 0.000 0.890 75 L HN 0.331 nan 8.230 nan 0.000 0.432 76 T N -1.533 113.105 114.554 0.141 0.000 2.788 76 T HA -0.264 4.086 4.350 0.001 0.000 0.268 76 T C 1.659 176.398 174.700 0.066 0.000 1.044 76 T CA 1.400 63.571 62.100 0.118 0.000 1.139 76 T CB -0.361 68.639 68.868 0.220 0.000 0.867 76 T HN 0.361 nan 8.240 nan 0.000 0.454 77 Y N 1.253 121.585 120.300 0.053 0.000 2.274 77 Y HA -0.146 4.404 4.550 0.001 0.000 0.290 77 Y C 1.944 177.700 175.900 -0.240 0.000 1.145 77 Y CA 1.310 59.350 58.100 -0.100 0.000 1.203 77 Y CB -0.111 38.316 38.460 -0.055 0.000 0.984 77 Y HN 0.329 nan 8.280 nan 0.000 0.533 78 H N -0.294 118.840 119.070 0.106 0.000 2.519 78 H HA 0.256 4.812 4.556 0.000 0.000 0.289 78 H C 1.652 176.952 175.328 -0.048 0.000 1.040 78 H CA 0.345 56.398 56.048 0.009 0.000 1.165 78 H CB -0.286 29.527 29.762 0.086 0.000 1.462 78 H HN 0.483 nan 8.280 nan 0.000 0.555 79 G N 1.215 110.010 108.800 -0.009 0.000 2.225 79 G HA2 -0.278 3.682 3.960 0.001 0.000 0.267 79 G HA3 -0.278 3.682 3.960 0.001 0.000 0.267 79 G C 0.180 175.085 174.900 0.008 0.000 1.024 79 G CA 0.615 45.697 45.100 -0.030 0.000 0.784 79 G HN 0.325 nan 8.290 nan 0.000 0.507 80 L N -1.586 119.663 121.223 0.043 0.000 2.391 80 L HA 0.973 5.313 4.340 0.001 0.000 0.266 80 L C 0.813 177.701 176.870 0.030 0.000 1.035 80 L CA -1.421 53.441 54.840 0.036 0.000 0.877 80 L CB 1.521 43.612 42.059 0.054 0.000 1.504 80 L HN 0.453 nan 8.230 nan 0.000 0.503 81 R N -1.890 118.623 120.500 0.021 0.000 2.690 81 R HA 0.359 4.699 4.340 0.001 0.000 0.269 81 R C -2.795 173.509 176.300 0.007 0.000 1.037 81 R CA -1.489 54.622 56.100 0.018 0.000 0.877 81 R CB 0.647 30.956 30.300 0.017 0.000 1.255 81 R HN 0.077 nan 8.270 nan 0.000 0.467 82 P HA -0.306 nan 4.420 nan 0.000 0.222 82 P C 0.444 177.736 177.300 -0.014 0.000 1.159 82 P CA 1.998 65.093 63.100 -0.009 0.000 0.920 82 P CB 0.127 31.837 31.700 0.016 0.000 0.793 83 E N -0.842 119.359 120.200 0.002 0.000 2.147 83 E HA -0.217 4.134 4.350 0.001 0.000 0.199 83 E C 1.763 178.363 176.600 0.001 0.000 1.005 83 E CA 1.522 57.925 56.400 0.006 0.000 0.810 83 E CB -0.852 28.856 29.700 0.013 0.000 0.736 83 E HN 0.395 nan 8.360 nan 0.000 0.460 84 D N -0.164 120.233 120.400 -0.005 0.000 2.104 84 D HA -0.138 4.502 4.640 0.001 0.000 0.194 84 D C 2.033 178.321 176.300 -0.020 0.000 0.994 84 D CA 1.277 55.272 54.000 -0.009 0.000 0.830 84 D CB -0.259 40.536 40.800 -0.009 0.000 0.959 84 D HN 0.095 nan 8.370 nan 0.000 0.452 85 V N 1.342 121.233 119.914 -0.038 0.000 2.358 85 V HA -0.132 3.988 4.120 0.001 0.000 0.246 85 V C 1.653 177.710 176.094 -0.062 0.000 1.047 85 V CA 0.705 62.964 62.300 -0.068 0.000 1.035 85 V CB -0.354 31.399 31.823 -0.117 0.000 0.658 85 V HN -0.041 nan 8.190 nan 0.000 0.452 89 L N 0.840 122.071 121.223 0.014 0.000 2.056 89 L HA -0.020 4.320 4.340 0.001 0.000 0.207 89 L C 2.479 179.402 176.870 0.087 0.000 1.078 89 L CA 1.822 56.676 54.840 0.023 0.000 0.749 89 L CB -0.397 41.660 42.059 -0.004 0.000 0.901 89 L HN 0.370 nan 8.230 nan 0.000 0.433 90 H N -0.126 118.934 119.070 -0.016 0.000 2.326 90 H HA -0.186 4.370 4.556 0.000 0.000 0.301 90 H C 2.488 177.812 175.328 -0.007 0.000 1.081 90 H CA 1.243 57.286 56.048 -0.008 0.000 1.334 90 H CB 0.273 30.032 29.762 -0.006 0.000 1.385 90 H HN 0.125 nan 8.280 nan 0.000 0.504 91 R N 0.490 120.963 120.500 -0.045 0.000 2.139 91 R HA -0.140 4.200 4.340 0.001 0.000 0.243 91 R C 2.161 178.427 176.300 -0.055 0.000 1.145 91 R CA 1.367 57.394 56.100 -0.121 0.000 0.976 91 R CB 0.085 30.337 30.300 -0.081 0.000 0.866 91 R HN 0.409 nan 8.270 nan 0.000 0.449 92 R N 0.237 120.733 120.500 -0.007 0.000 2.062 92 R HA -0.006 4.334 4.340 0.001 0.000 0.213 92 R C 0.238 176.551 176.300 0.021 0.000 1.214 92 R CA 0.661 56.763 56.100 0.003 0.000 0.951 92 R CB -0.370 29.935 30.300 0.008 0.000 0.804 92 R HN 0.018 nan 8.270 nan 0.000 0.473 93 E N 0.602 120.828 120.200 0.042 0.000 2.220 93 E HA 0.280 4.631 4.350 0.001 0.000 0.272 93 E C 0.023 176.677 176.600 0.090 0.000 1.099 93 E CA 0.901 57.333 56.400 0.053 0.000 0.907 93 E CB 0.759 30.487 29.700 0.048 0.000 1.022 93 E HN 0.567 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.844 108.800 0.073 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 94 G CA 0.000 45.159 45.100 0.099 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925