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_H 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 0.044 0.000 2.045 4 D CA 0.000 54.023 54.000 0.038 0.000 0.868 4 D CB 0.000 40.825 40.800 0.041 0.000 0.688 5 V N 0.466 120.414 119.914 0.058 0.000 3.161 5 V HA 0.239 4.361 4.120 0.003 0.000 0.228 5 V C 2.474 178.620 176.094 0.086 0.000 1.415 5 V CA 0.200 62.539 62.300 0.066 0.000 1.285 5 V CB 0.489 32.352 31.823 0.067 0.000 1.100 5 V HN 0.173 nan 8.190 nan 0.000 0.478 6 L N 0.227 121.510 121.223 0.099 0.000 2.093 6 L HA -0.079 4.262 4.340 0.003 0.000 0.208 6 L C 2.481 179.403 176.870 0.087 0.000 1.085 6 L CA 1.635 56.544 54.840 0.115 0.000 0.755 6 L CB -0.662 41.470 42.059 0.121 0.000 0.904 6 L HN 0.289 nan 8.230 nan 0.000 0.435 7 K N 0.380 120.820 120.400 0.066 0.000 2.063 7 K HA -0.154 4.168 4.320 0.003 0.000 0.208 7 K C 1.865 178.498 176.600 0.055 0.000 1.048 7 K CA 1.590 57.908 56.287 0.052 0.000 0.928 7 K CB -0.319 32.206 32.500 0.041 0.000 0.713 7 K HN 0.465 nan 8.250 nan 0.000 0.442 8 N N 1.011 119.747 118.700 0.060 0.000 2.120 8 N HA -0.133 4.609 4.740 0.003 0.000 0.188 8 N C 2.034 177.591 175.510 0.079 0.000 1.024 8 N CA 1.154 54.240 53.050 0.060 0.000 0.852 8 N CB -0.206 38.314 38.487 0.056 0.000 1.003 8 N HN 0.171 nan 8.380 nan 0.000 0.424 9 I N 1.663 122.294 120.570 0.101 0.000 2.226 9 I HA -0.221 3.950 4.170 0.003 0.000 0.245 9 I C 2.648 178.834 176.117 0.115 0.000 1.100 9 I CA 0.812 62.196 61.300 0.141 0.000 1.374 9 I CB -0.410 37.707 38.000 0.195 0.000 1.057 9 I HN 0.074 nan 8.210 nan 0.000 0.413 10 A N 0.799 123.669 122.820 0.084 0.000 1.883 10 A HA -0.260 4.061 4.320 0.003 0.000 0.217 10 A C 1.969 179.588 177.584 0.058 0.000 1.186 10 A CA 2.219 54.292 52.037 0.059 0.000 0.624 10 A CB -0.691 18.336 19.000 0.045 0.000 0.822 10 A HN 0.356 nan 8.150 nan 0.000 0.444 11 D N -0.489 119.943 120.400 0.054 0.000 2.123 11 D HA -0.104 4.537 4.640 0.003 0.000 0.196 11 D C 2.019 178.353 176.300 0.056 0.000 0.992 11 D CA 1.897 55.923 54.000 0.044 0.000 0.833 11 D CB -0.742 40.081 40.800 0.039 0.000 0.954 11 D HN 0.449 nan 8.370 nan 0.000 0.455 12 T N 1.086 115.685 114.554 0.076 0.000 2.821 12 T HA -0.044 4.307 4.350 0.003 0.000 0.267 12 T C 2.259 177.028 174.700 0.115 0.000 1.046 12 T CA 0.485 62.640 62.100 0.091 0.000 1.139 12 T CB -0.171 68.762 68.868 0.109 0.000 0.871 12 T HN 0.128 nan 8.240 nan 0.000 0.454 13 L N 0.691 121.990 121.223 0.127 0.000 2.027 13 L HA -0.076 4.266 4.340 0.003 0.000 0.206 13 L C 2.762 179.729 176.870 0.161 0.000 1.074 13 L CA 1.455 56.408 54.840 0.188 0.000 0.745 13 L CB -0.585 41.566 42.059 0.154 0.000 0.898 13 L HN 0.287 nan 8.230 nan 0.000 0.433 14 E N 0.254 120.492 120.200 0.065 0.000 2.110 14 E HA -0.221 4.131 4.350 0.003 0.000 0.193 14 E C 2.283 178.873 176.600 -0.017 0.000 0.988 14 E CA 1.066 57.456 56.400 -0.016 0.000 0.804 14 E CB -0.183 29.506 29.700 -0.017 0.000 0.745 14 E HN 0.504 nan 8.360 nan 0.000 0.458 15 A N 2.276 125.111 122.820 0.025 0.000 1.865 15 A HA -0.218 4.103 4.320 0.003 0.000 0.217 15 A C 2.068 179.669 177.584 0.029 0.000 1.191 15 A CA 1.791 53.842 52.037 0.024 0.000 0.623 15 A CB -0.575 18.449 19.000 0.040 0.000 0.826 15 A HN 0.263 nan 8.150 nan 0.000 0.444 16 R N -0.887 119.656 120.500 0.073 0.000 2.391 16 R HA 0.218 4.560 4.340 0.003 0.000 0.249 16 R C 1.480 177.846 176.300 0.110 0.000 0.957 16 R CA 0.329 56.487 56.100 0.097 0.000 1.093 16 R CB -0.180 30.200 30.300 0.134 0.000 1.156 16 R HN 0.322 nan 8.270 nan 0.000 0.526 17 R N 2.239 122.721 120.500 -0.030 0.000 2.094 17 R HA -0.152 4.190 4.340 0.003 0.000 0.239 17 R C 0.227 176.389 176.300 -0.229 0.000 1.137 17 R CA 1.939 57.831 56.100 -0.347 0.000 0.943 17 R CB -0.057 30.003 30.300 -0.400 0.000 0.850 17 R HN 0.450 nan 8.270 nan 0.000 0.433 18 E N -0.395 119.740 120.200 -0.108 0.000 3.269 18 E HA 0.355 4.706 4.350 0.003 0.000 0.221 18 E C -0.935 175.661 176.600 -0.006 0.000 1.113 18 E CA -0.222 56.146 56.400 -0.052 0.000 1.385 18 E CB 1.077 30.734 29.700 -0.072 0.000 1.345 18 E HN 0.447 nan 8.360 nan 0.000 0.435 19 A N 0.718 123.555 122.820 0.028 0.000 2.517 19 A HA 0.802 5.123 4.320 0.003 0.000 0.280 19 A C 0.200 177.794 177.584 0.017 0.000 1.353 19 A CA -0.389 51.665 52.037 0.029 0.000 0.907 19 A CB 0.377 19.408 19.000 0.051 0.000 1.495 19 A HN 0.357 nan 8.150 nan 0.000 0.506 20 A N -0.337 122.486 122.820 0.005 0.000 2.440 20 A HA 0.521 4.843 4.320 0.003 0.000 0.251 20 A C -1.712 175.851 177.584 -0.035 0.000 1.089 20 A CA -1.023 50.997 52.037 -0.028 0.000 0.779 20 A CB -0.401 18.588 19.000 -0.019 0.000 1.022 20 A HN 0.457 nan 8.150 nan 0.000 0.492 21 P HA -0.163 nan 4.420 nan 0.000 0.217 21 P C 0.999 178.283 177.300 -0.027 0.000 1.148 21 P CA 1.233 64.256 63.100 -0.129 0.000 0.828 21 P CB 0.267 31.745 31.700 -0.370 0.000 0.783 22 Q N -1.429 118.357 119.800 -0.024 0.000 2.408 22 Q HA 0.069 4.411 4.340 0.003 0.000 0.205 22 Q C 2.083 178.099 176.000 0.027 0.000 0.919 22 Q CA 0.482 56.291 55.803 0.010 0.000 0.932 22 Q CB -0.790 27.950 28.738 0.003 0.000 1.058 22 Q HN 0.216 nan 8.270 nan 0.000 0.517 23 S N 0.321 116.036 115.700 0.024 0.000 2.368 23 S HA -0.110 4.362 4.470 0.003 0.000 0.226 23 S C 1.122 175.756 174.600 0.057 0.000 1.044 23 S CA 1.564 59.787 58.200 0.037 0.000 1.062 23 S CB 0.116 63.340 63.200 0.039 0.000 0.931 23 S HN 0.358 nan 8.310 nan 0.000 0.440 24 S N -2.791 112.953 115.700 0.074 0.000 2.752 24 S HA 0.468 4.939 4.470 0.003 0.000 0.284 24 S C -0.121 174.557 174.600 0.130 0.000 1.189 24 S CA -0.093 58.170 58.200 0.104 0.000 0.835 24 S CB 0.333 63.598 63.200 0.109 0.000 1.192 24 S HN 0.401 nan 8.310 nan 0.000 0.506 25 Y N 1.885 122.212 120.300 0.045 0.000 2.184 25 Y HA 0.074 4.626 4.550 0.002 0.000 0.290 25 Y C 1.910 177.828 175.900 0.029 0.000 1.129 25 Y CA 2.359 60.486 58.100 0.044 0.000 1.144 25 Y CB -0.872 37.616 38.460 0.047 0.000 0.995 25 Y HN 0.333 nan 8.280 nan 0.000 0.513 26 V N 1.041 120.862 119.914 -0.156 0.000 2.392 26 V HA -0.330 3.791 4.120 0.003 0.000 0.249 26 V C 2.706 178.631 176.094 -0.282 0.000 1.059 26 V CA 1.842 63.937 62.300 -0.342 0.000 1.051 26 V CB -1.723 30.055 31.823 -0.074 0.000 0.658 26 V HN 0.579 nan 8.190 nan 0.000 0.455 27 A N 0.789 123.600 122.820 -0.015 0.000 1.898 27 A HA -0.175 4.147 4.320 0.003 0.000 0.216 27 A C 2.559 180.195 177.584 0.087 0.000 1.181 27 A CA 2.020 54.131 52.037 0.124 0.000 0.620 27 A CB -0.708 18.358 19.000 0.110 0.000 0.819 27 A HN 0.680 nan 8.150 nan 0.000 0.442 28 S N -0.028 115.673 115.700 0.003 0.000 2.382 28 S HA -0.094 4.378 4.470 0.003 0.000 0.228 28 S C 1.938 176.536 174.600 -0.002 0.000 1.027 28 S CA 1.324 59.547 58.200 0.038 0.000 0.991 28 S CB -0.697 62.528 63.200 0.041 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.163 120.935 121.223 -0.209 0.000 1.976 29 L HA -0.038 4.303 4.340 0.003 0.000 0.209 29 L C 2.618 179.431 176.870 -0.095 0.000 1.071 29 L CA 1.932 56.611 54.840 -0.268 0.000 0.746 29 L CB -0.621 41.104 42.059 -0.558 0.000 0.890 29 L HN 0.305 nan 8.230 nan 0.000 0.432 30 F N -1.122 118.812 119.950 -0.026 0.000 2.154 30 F HA -0.352 4.177 4.527 0.003 0.000 0.301 30 F C 2.722 178.588 175.800 0.109 0.000 1.087 30 F CA 1.435 59.473 58.000 0.064 0.000 1.274 30 F CB -0.398 38.644 39.000 0.071 0.000 1.009 30 F HN 0.292 nan 8.300 nan 0.000 0.485 31 H N 0.895 120.083 119.070 0.197 0.000 2.389 31 H HA -0.097 4.461 4.556 0.003 0.000 0.299 31 H C 1.972 177.350 175.328 0.082 0.000 1.081 31 H CA 1.361 57.480 56.048 0.119 0.000 1.345 31 H CB 0.106 29.915 29.762 0.079 0.000 1.393 31 H HN 0.258 nan 8.280 nan 0.000 0.520 32 K N -0.051 120.343 120.400 -0.010 0.000 2.097 32 K HA 0.056 4.377 4.320 0.003 0.000 0.205 32 K C 0.864 177.414 176.600 -0.083 0.000 1.050 32 K CA 0.682 56.919 56.287 -0.082 0.000 0.938 32 K CB 0.216 32.696 32.500 -0.033 0.000 0.718 32 K HN 0.479 nan 8.250 nan 0.000 0.442 33 G N 0.258 109.030 108.800 -0.046 0.000 2.371 33 G HA2 -0.194 3.767 3.960 0.003 0.000 0.663 33 G HA3 -0.194 3.767 3.960 0.003 0.000 0.663 33 G C 0.054 174.773 174.900 -0.302 0.000 1.311 33 G CA -0.141 44.914 45.100 -0.076 0.000 0.985 33 G HN 0.111 nan 8.290 nan 0.000 0.566 34 E N -0.669 119.265 120.200 -0.443 0.000 2.049 34 E HA -0.207 4.145 4.350 0.003 0.000 0.198 34 E C 1.853 178.287 176.600 -0.277 0.000 1.007 34 E CA 2.040 58.088 56.400 -0.587 0.000 0.809 34 E CB -0.126 29.397 29.700 -0.296 0.000 0.749 34 E HN 0.456 nan 8.360 nan 0.000 0.450 35 D N 0.121 120.431 120.400 -0.149 0.000 2.116 35 D HA -0.189 4.453 4.640 0.003 0.000 0.193 35 D C 1.828 178.072 176.300 -0.093 0.000 0.998 35 D CA 1.645 55.591 54.000 -0.090 0.000 0.836 35 D CB -0.519 40.249 40.800 -0.053 0.000 0.951 35 D HN 0.331 nan 8.370 nan 0.000 0.449 36 A N 0.315 123.074 122.820 -0.101 0.000 1.978 36 A HA -0.156 4.165 4.320 0.003 0.000 0.220 36 A C 2.362 179.888 177.584 -0.097 0.000 1.170 36 A CA 1.026 53.013 52.037 -0.082 0.000 0.636 36 A CB -0.669 18.286 19.000 -0.075 0.000 0.810 36 A HN 0.257 nan 8.150 nan 0.000 0.448 37 I N -0.680 119.800 120.570 -0.150 0.000 2.286 37 I HA -0.187 3.984 4.170 0.003 0.000 0.245 37 I C 2.249 178.316 176.117 -0.083 0.000 1.104 37 I CA 0.820 62.040 61.300 -0.134 0.000 1.397 37 I CB -0.309 37.555 38.000 -0.228 0.000 1.072 37 I HN 0.258 nan 8.210 nan 0.000 0.417 38 L N 0.518 121.687 121.223 -0.089 0.000 2.131 38 L HA -0.184 4.158 4.340 0.003 0.000 0.210 38 L C 2.632 179.476 176.870 -0.043 0.000 1.092 38 L CA 1.182 55.993 54.840 -0.049 0.000 0.759 38 L CB -0.600 41.435 42.059 -0.040 0.000 0.903 38 L HN 0.199 nan 8.230 nan 0.000 0.435 39 K N 0.329 120.698 120.400 -0.052 0.000 2.032 39 K HA -0.226 4.095 4.320 0.003 0.000 0.209 39 K C 2.185 178.746 176.600 -0.066 0.000 1.048 39 K CA 1.347 57.607 56.287 -0.046 0.000 0.927 39 K CB -0.141 32.336 32.500 -0.039 0.000 0.712 39 K HN 0.034 nan 8.250 nan 0.000 0.441 40 K N 1.077 121.416 120.400 -0.102 0.000 2.057 40 K HA -0.087 4.235 4.320 0.003 0.000 0.207 40 K C 1.994 178.480 176.600 -0.191 0.000 1.049 40 K CA 0.823 56.980 56.287 -0.216 0.000 0.931 40 K CB -0.317 31.954 32.500 -0.382 0.000 0.714 40 K HN -0.098 nan 8.250 nan 0.000 0.440 41 V N 0.641 120.505 119.914 -0.083 0.000 2.287 41 V HA -0.281 3.840 4.120 0.003 0.000 0.248 41 V C 2.256 178.347 176.094 -0.005 0.000 1.053 41 V CA 2.079 64.377 62.300 -0.004 0.000 1.027 41 V CB -0.872 30.968 31.823 0.028 0.000 0.646 41 V HN 0.441 nan 8.190 nan 0.000 0.447 42 A N -0.486 122.324 122.820 -0.016 0.000 1.902 42 A HA -0.280 4.042 4.320 0.003 0.000 0.217 42 A C 2.291 179.868 177.584 -0.013 0.000 1.181 42 A CA 2.025 54.057 52.037 -0.008 0.000 0.623 42 A CB -0.545 18.449 19.000 -0.010 0.000 0.818 42 A HN 0.644 nan 8.150 nan 0.000 0.443 43 E N -0.309 119.871 120.200 -0.033 0.000 2.038 43 E HA -0.245 4.107 4.350 0.003 0.000 0.195 43 E C 1.768 178.353 176.600 -0.025 0.000 1.000 43 E CA 1.488 57.869 56.400 -0.032 0.000 0.803 43 E CB -0.126 29.541 29.700 -0.054 0.000 0.750 43 E HN 0.536 nan 8.360 nan 0.000 0.448 44 E N 0.163 120.343 120.200 -0.035 0.000 2.204 44 E HA -0.152 4.199 4.350 0.003 0.000 0.195 44 E C 1.854 178.459 176.600 0.008 0.000 0.990 44 E CA 0.947 57.341 56.400 -0.010 0.000 0.821 44 E CB -0.286 29.429 29.700 0.026 0.000 0.750 44 E HN 0.398 nan 8.360 nan 0.000 0.477 45 A N 1.430 124.262 122.820 0.020 0.000 1.898 45 A HA 0.005 4.327 4.320 0.003 0.000 0.216 45 A C 2.409 180.003 177.584 0.016 0.000 1.181 45 A CA 1.776 53.832 52.037 0.030 0.000 0.620 45 A CB -0.458 18.562 19.000 0.034 0.000 0.819 45 A HN 0.264 nan 8.150 nan 0.000 0.442 46 A N -0.459 122.366 122.820 0.009 0.000 1.930 46 A HA -0.116 4.206 4.320 0.003 0.000 0.217 46 A C 1.943 179.533 177.584 0.009 0.000 1.175 46 A CA 1.794 53.837 52.037 0.010 0.000 0.627 46 A CB -0.449 18.556 19.000 0.008 0.000 0.815 46 A HN 0.575 nan 8.150 nan 0.000 0.443 47 E N -0.812 119.389 120.200 0.001 0.000 2.150 47 E HA -0.106 4.246 4.350 0.003 0.000 0.193 47 E C 1.911 178.488 176.600 -0.037 0.000 0.985 47 E CA 1.482 57.880 56.400 -0.003 0.000 0.814 47 E CB -0.124 29.563 29.700 -0.022 0.000 0.752 47 E HN 0.555 nan 8.360 nan 0.000 0.466 48 T N 0.694 115.224 114.554 -0.039 0.000 2.788 48 T HA -0.092 4.260 4.350 0.003 0.000 0.268 48 T C 0.701 175.395 174.700 -0.009 0.000 1.044 48 T CA 0.318 62.394 62.100 -0.040 0.000 1.139 48 T CB -0.074 68.789 68.868 -0.009 0.000 0.867 48 T HN -0.014 nan 8.240 nan 0.000 0.454 52 S N 0.158 115.872 115.700 0.023 0.000 2.356 52 S HA -0.200 4.272 4.470 0.003 0.000 0.223 52 S C 2.015 176.627 174.600 0.020 0.000 1.032 52 S CA 2.330 60.540 58.200 0.016 0.000 1.005 52 S CB -0.246 62.962 63.200 0.013 0.000 0.867 52 S HN 0.374 nan 8.310 nan 0.000 0.449 53 K N 1.288 121.701 120.400 0.022 0.000 2.057 53 K HA 0.007 4.329 4.320 0.003 0.000 0.207 53 K C 1.349 177.961 176.600 0.019 0.000 1.049 53 K CA 1.614 57.913 56.287 0.019 0.000 0.931 53 K CB -0.396 32.115 32.500 0.019 0.000 0.714 53 K HN 0.336 nan 8.250 nan 0.000 0.440 54 D N -0.021 120.395 120.400 0.026 0.000 2.363 54 D HA -0.020 4.621 4.640 0.003 0.000 0.226 54 D C 0.046 176.358 176.300 0.020 0.000 1.020 54 D CA 0.282 54.295 54.000 0.022 0.000 0.892 54 D CB 0.214 41.030 40.800 0.027 0.000 0.900 54 D HN 0.002 nan 8.370 nan 0.000 0.531 55 K N 0.260 120.673 120.400 0.021 0.000 3.193 55 K HA -0.195 4.127 4.320 0.003 0.000 0.294 55 K C -0.257 176.355 176.600 0.020 0.000 1.185 55 K CA 0.669 56.966 56.287 0.016 0.000 0.866 55 K CB -1.184 31.322 32.500 0.010 0.000 1.227 55 K HN 0.060 nan 8.250 nan 0.000 0.467 56 D N 0.840 121.260 120.400 0.035 0.000 2.600 56 D HA 0.043 4.685 4.640 0.003 0.000 0.226 56 D C 0.702 177.032 176.300 0.051 0.000 1.119 56 D CA 0.190 54.218 54.000 0.046 0.000 1.051 56 D CB 0.240 41.084 40.800 0.073 0.000 1.106 56 D HN 0.236 nan 8.370 nan 0.000 0.491 57 K N 1.012 121.427 120.400 0.024 0.000 2.173 57 K HA -0.195 4.126 4.320 0.003 0.000 0.207 57 K C 1.591 178.197 176.600 0.009 0.000 1.046 57 K CA 0.856 57.149 56.287 0.010 0.000 0.929 57 K CB 0.222 32.722 32.500 0.000 0.000 0.720 57 K HN 0.296 nan 8.250 nan 0.000 0.453 58 L N -0.051 121.187 121.223 0.024 0.000 2.131 58 L HA -0.110 4.231 4.340 0.003 0.000 0.206 58 L C 2.368 179.273 176.870 0.059 0.000 1.087 58 L CA 1.529 56.383 54.840 0.024 0.000 0.767 58 L CB -0.533 41.539 42.059 0.021 0.000 0.917 58 L HN 0.298 nan 8.230 nan 0.000 0.441 59 H N -1.210 117.841 119.070 -0.032 0.000 2.428 59 H HA -0.127 4.430 4.556 0.002 0.000 0.296 59 H C 2.169 177.477 175.328 -0.033 0.000 1.062 59 H CA 1.081 57.110 56.048 -0.031 0.000 1.350 59 H CB 0.442 30.190 29.762 -0.024 0.000 1.403 59 H HN 0.202 nan 8.280 nan 0.000 0.533 60 L N 0.817 122.017 121.223 -0.039 0.000 1.989 60 L HA -0.169 4.172 4.340 0.003 0.000 0.211 60 L C 2.413 179.204 176.870 -0.133 0.000 1.071 60 L CA 1.368 56.149 54.840 -0.099 0.000 0.749 60 L CB -0.916 41.117 42.059 -0.042 0.000 0.890 60 L HN 0.078 nan 8.230 nan 0.000 0.431 61 V N 0.231 120.082 119.914 -0.106 0.000 2.407 61 V HA -0.268 3.853 4.120 0.003 0.000 0.248 61 V C 2.756 178.758 176.094 -0.154 0.000 1.055 61 V CA 1.995 64.213 62.300 -0.137 0.000 1.049 61 V CB -0.787 30.972 31.823 -0.107 0.000 0.662 61 V HN 0.469 nan 8.190 nan 0.000 0.455 62 R N -0.223 120.201 120.500 -0.126 0.000 2.081 62 R HA -0.129 4.213 4.340 0.003 0.000 0.235 62 R C 2.277 178.489 176.300 -0.147 0.000 1.131 62 R CA 1.282 57.313 56.100 -0.115 0.000 0.960 62 R CB -0.319 29.949 30.300 -0.053 0.000 0.856 62 R HN 0.521 nan 8.270 nan 0.000 0.436 63 E N 0.555 120.619 120.200 -0.225 0.000 2.046 63 E HA -0.080 4.272 4.350 0.003 0.000 0.190 63 E C 2.257 178.795 176.600 -0.103 0.000 0.982 63 E CA 0.728 57.014 56.400 -0.191 0.000 0.800 63 E CB -0.389 29.134 29.700 -0.296 0.000 0.756 63 E HN 0.057 nan 8.360 nan 0.000 0.449 64 V N 1.899 121.728 119.914 -0.143 0.000 2.380 64 V HA -0.284 3.838 4.120 0.003 0.000 0.251 64 V C 2.393 178.331 176.094 -0.260 0.000 1.063 64 V CA 1.915 64.117 62.300 -0.164 0.000 1.055 64 V CB -0.825 30.847 31.823 -0.252 0.000 0.657 64 V HN 0.255 nan 8.190 nan 0.000 0.455 65 A N -0.475 122.194 122.820 -0.250 0.000 1.898 65 A HA -0.238 4.083 4.320 0.003 0.000 0.216 65 A C 2.084 179.704 177.584 0.060 0.000 1.181 65 A CA 1.835 53.760 52.037 -0.187 0.000 0.620 65 A CB -0.604 18.296 19.000 -0.168 0.000 0.819 65 A HN 0.521 nan 8.150 nan 0.000 0.442 66 D N -0.617 119.827 120.400 0.073 0.000 2.178 66 D HA -0.116 4.525 4.640 0.003 0.000 0.201 66 D C 1.766 178.317 176.300 0.418 0.000 0.980 66 D CA 0.995 55.135 54.000 0.234 0.000 0.842 66 D CB -0.156 40.736 40.800 0.152 0.000 0.948 66 D HN 0.285 nan 8.370 nan 0.000 0.472 67 L N -0.545 120.847 121.223 0.282 0.000 1.988 67 L HA -0.084 4.258 4.340 0.003 0.000 0.207 67 L C 1.872 179.007 176.870 0.443 0.000 1.071 67 L CA 1.583 56.614 54.840 0.319 0.000 0.744 67 L CB -0.935 41.281 42.059 0.261 0.000 0.893 67 L HN 0.085 nan 8.230 nan 0.000 0.433 68 W N -0.627 120.755 121.300 0.136 0.000 2.321 68 W HA -0.258 4.403 4.660 0.002 0.000 0.306 68 W C 2.637 179.239 176.519 0.138 0.000 1.217 68 W CA 1.632 59.046 57.345 0.114 0.000 1.257 68 W CB -1.439 28.080 29.460 0.098 0.000 1.145 68 W HN 0.283 nan 8.180 nan 0.000 0.509 69 F N 0.497 120.613 119.950 0.276 0.000 2.069 69 F HA -0.282 4.246 4.527 0.002 0.000 0.298 69 F C 2.421 178.225 175.800 0.007 0.000 1.113 69 F CA 2.530 60.587 58.000 0.095 0.000 1.214 69 F CB -0.963 38.029 39.000 -0.013 0.000 0.978 69 F HN -0.095 nan 8.300 nan 0.000 0.474 70 H N -0.991 118.157 119.070 0.130 0.000 2.491 70 H HA 0.003 4.560 4.556 0.003 0.000 0.290 70 H C 1.362 176.646 175.328 -0.074 0.000 1.050 70 H CA 1.099 57.120 56.048 -0.044 0.000 1.309 70 H CB -0.614 29.203 29.762 0.092 0.000 1.392 70 H HN 0.148 nan 8.280 nan 0.000 0.554 74 L N 0.976 122.199 121.223 0.000 0.000 1.994 74 L HA -0.027 4.315 4.340 0.003 0.000 0.208 74 L C 2.159 179.139 176.870 0.184 0.000 1.071 74 L CA 2.410 57.297 54.840 0.079 0.000 0.745 74 L CB -0.514 41.592 42.059 0.078 0.000 0.892 74 L HN 0.372 nan 8.230 nan 0.000 0.431 75 L N -1.058 120.250 121.223 0.141 0.000 2.013 75 L HA -0.286 4.056 4.340 0.003 0.000 0.212 75 L C 2.392 179.347 176.870 0.142 0.000 1.073 75 L CA 2.036 56.964 54.840 0.147 0.000 0.753 75 L CB -1.127 40.971 42.059 0.065 0.000 0.890 75 L HN 0.315 nan 8.230 nan 0.000 0.432 76 T N -1.572 113.060 114.554 0.131 0.000 2.788 76 T HA -0.257 4.095 4.350 0.003 0.000 0.268 76 T C 1.652 176.382 174.700 0.051 0.000 1.044 76 T CA 1.306 63.467 62.100 0.101 0.000 1.139 76 T CB -0.339 68.636 68.868 0.178 0.000 0.867 76 T HN 0.359 nan 8.240 nan 0.000 0.454 77 Y N 1.200 121.513 120.300 0.021 0.000 2.352 77 Y HA -0.133 4.419 4.550 0.003 0.000 0.292 77 Y C 1.906 177.655 175.900 -0.251 0.000 1.136 77 Y CA 1.274 59.295 58.100 -0.132 0.000 1.227 77 Y CB -0.080 38.331 38.460 -0.082 0.000 0.991 77 Y HN 0.322 nan 8.280 nan 0.000 0.545 78 H N -0.275 118.860 119.070 0.108 0.000 2.537 78 H HA 0.257 4.814 4.556 0.002 0.000 0.295 78 H C 1.634 176.934 175.328 -0.047 0.000 1.054 78 H CA 0.337 56.393 56.048 0.013 0.000 1.156 78 H CB -0.278 29.536 29.762 0.086 0.000 1.468 78 H HN 0.482 nan 8.280 nan 0.000 0.551 79 G N 1.236 110.030 108.800 -0.011 0.000 2.225 79 G HA2 -0.280 3.681 3.960 0.003 0.000 0.267 79 G HA3 -0.280 3.681 3.960 0.003 0.000 0.267 79 G C 0.169 175.073 174.900 0.007 0.000 1.024 79 G CA 0.613 45.694 45.100 -0.032 0.000 0.784 79 G HN 0.326 nan 8.290 nan 0.000 0.507 80 L N -1.564 119.684 121.223 0.041 0.000 2.293 80 L HA 0.969 5.310 4.340 0.003 0.000 0.264 80 L C 0.805 177.691 176.870 0.026 0.000 1.029 80 L CA -1.444 53.417 54.840 0.034 0.000 0.897 80 L CB 1.538 43.627 42.059 0.050 0.000 1.497 80 L HN 0.444 nan 8.230 nan 0.000 0.495 81 R N -1.804 118.707 120.500 0.017 0.000 2.690 81 R HA 0.379 4.721 4.340 0.003 0.000 0.269 81 R C -2.781 173.520 176.300 0.002 0.000 1.037 81 R CA -1.531 54.577 56.100 0.013 0.000 0.877 81 R CB 0.682 30.989 30.300 0.012 0.000 1.255 81 R HN 0.075 nan 8.270 nan 0.000 0.467 82 P HA -0.299 nan 4.420 nan 0.000 0.222 82 P C 0.435 177.725 177.300 -0.016 0.000 1.159 82 P CA 1.968 65.061 63.100 -0.012 0.000 0.920 82 P CB 0.133 31.841 31.700 0.013 0.000 0.793 83 E N -0.871 119.329 120.200 0.001 0.000 2.147 83 E HA -0.213 4.139 4.350 0.003 0.000 0.199 83 E C 1.758 178.357 176.600 -0.001 0.000 1.005 83 E CA 1.470 57.873 56.400 0.005 0.000 0.810 83 E CB -0.842 28.865 29.700 0.012 0.000 0.736 83 E HN 0.385 nan 8.360 nan 0.000 0.460 84 D N -0.157 120.239 120.400 -0.007 0.000 2.104 84 D HA -0.138 4.503 4.640 0.003 0.000 0.194 84 D C 2.031 178.318 176.300 -0.023 0.000 0.994 84 D CA 1.250 55.243 54.000 -0.011 0.000 0.830 84 D CB -0.266 40.528 40.800 -0.011 0.000 0.959 84 D HN 0.092 nan 8.370 nan 0.000 0.452 85 V N 1.307 121.196 119.914 -0.042 0.000 2.358 85 V HA -0.137 3.984 4.120 0.003 0.000 0.246 85 V C 1.654 177.710 176.094 -0.065 0.000 1.047 85 V CA 0.730 62.986 62.300 -0.072 0.000 1.035 85 V CB -0.386 31.363 31.823 -0.123 0.000 0.658 85 V HN -0.040 nan 8.190 nan 0.000 0.452 89 L N 0.857 122.088 121.223 0.013 0.000 2.056 89 L HA -0.022 4.319 4.340 0.003 0.000 0.207 89 L C 2.481 179.404 176.870 0.088 0.000 1.078 89 L CA 1.823 56.677 54.840 0.023 0.000 0.749 89 L CB -0.408 41.650 42.059 -0.003 0.000 0.901 89 L HN 0.371 nan 8.230 nan 0.000 0.433 90 H N -0.094 118.967 119.070 -0.016 0.000 2.357 90 H HA -0.186 4.372 4.556 0.002 0.000 0.301 90 H C 2.491 177.815 175.328 -0.007 0.000 1.082 90 H CA 1.239 57.283 56.048 -0.007 0.000 1.342 90 H CB 0.276 30.035 29.762 -0.005 0.000 1.389 90 H HN 0.128 nan 8.280 nan 0.000 0.511 91 R N 0.464 120.937 120.500 -0.046 0.000 2.127 91 R HA -0.137 4.205 4.340 0.003 0.000 0.238 91 R C 2.169 178.436 176.300 -0.054 0.000 1.134 91 R CA 1.354 57.380 56.100 -0.122 0.000 0.975 91 R CB 0.093 30.343 30.300 -0.083 0.000 0.865 91 R HN 0.407 nan 8.270 nan 0.000 0.447 92 R N 0.227 120.723 120.500 -0.006 0.000 2.062 92 R HA -0.005 4.337 4.340 0.003 0.000 0.213 92 R C 0.230 176.544 176.300 0.023 0.000 1.214 92 R CA 0.671 56.774 56.100 0.004 0.000 0.951 92 R CB -0.358 29.947 30.300 0.008 0.000 0.804 92 R HN 0.017 nan 8.270 nan 0.000 0.473 93 E N 0.619 120.846 120.200 0.044 0.000 2.220 93 E HA 0.283 4.634 4.350 0.003 0.000 0.272 93 E C 0.016 176.671 176.600 0.092 0.000 1.099 93 E CA 0.874 57.307 56.400 0.054 0.000 0.907 93 E CB 0.760 30.489 29.700 0.048 0.000 1.022 93 E HN 0.567 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.845 108.800 0.076 0.000 5.446 94 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 94 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 94 G CA 0.000 45.161 45.100 0.102 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925