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 3ora_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SXXXXXXXXX WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 K N -0.188 120.190 120.400 -0.035 0.000 5.910 2 K HA -0.210 4.110 4.320 0.000 0.000 0.496 2 K C 0.370 176.953 176.600 -0.029 0.000 1.222 2 K CA 0.825 57.093 56.287 -0.030 0.000 1.422 2 K CB -0.704 31.776 32.500 -0.033 0.000 1.780 2 K HN 0.522 nan 8.250 nan 0.000 0.384 3 Q N 0.796 120.581 119.800 -0.024 0.000 2.152 3 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 3 Q C 1.964 177.952 176.000 -0.021 0.000 0.985 3 Q CA 2.304 58.095 55.803 -0.021 0.000 0.863 3 Q CB 0.021 28.749 28.738 -0.016 0.000 0.904 3 Q HN 0.808 nan 8.270 nan 0.000 0.422 4 S N -0.893 114.795 115.700 -0.019 0.000 2.370 4 S HA -0.195 4.275 4.470 0.000 0.000 0.226 4 S C 1.824 176.412 174.600 -0.021 0.000 1.033 4 S CA 1.328 59.518 58.200 -0.017 0.000 1.011 4 S CB -0.235 62.956 63.200 -0.015 0.000 0.852 4 S HN 0.217 nan 8.310 nan 0.000 0.457 5 M N 1.748 121.332 119.600 -0.026 0.000 2.123 5 M HA 0.089 4.569 4.480 0.000 0.000 0.263 5 M C 2.391 178.670 176.300 -0.034 0.000 1.069 5 M CA 1.474 56.756 55.300 -0.030 0.000 1.133 5 M CB -1.141 31.437 32.600 -0.037 0.000 1.356 5 M HN 0.453 nan 8.290 nan 0.000 0.415 6 K N 0.276 120.653 120.400 -0.037 0.000 2.209 6 K HA -0.105 4.215 4.320 0.000 0.000 0.204 6 K C 1.822 178.404 176.600 -0.030 0.000 1.048 6 K CA 1.265 57.528 56.287 -0.040 0.000 0.940 6 K CB 0.085 32.562 32.500 -0.040 0.000 0.729 6 K HN 0.233 nan 8.250 nan 0.000 0.451 7 A N 1.676 124.481 122.820 -0.024 0.000 1.873 7 A HA -0.171 4.149 4.320 0.000 0.000 0.215 7 A C 2.139 179.712 177.584 -0.019 0.000 1.186 7 A CA 1.313 53.339 52.037 -0.018 0.000 0.616 7 A CB -0.605 18.386 19.000 -0.015 0.000 0.823 7 A HN 0.337 nan 8.150 nan 0.000 0.442 8 R N 0.124 120.611 120.500 -0.021 0.000 2.117 8 R HA -0.193 4.147 4.340 0.000 0.000 0.243 8 R C 1.757 178.044 176.300 -0.022 0.000 1.143 8 R CA 1.995 58.083 56.100 -0.021 0.000 0.968 8 R CB -0.259 30.028 30.300 -0.022 0.000 0.863 8 R HN 0.735 nan 8.270 nan 0.000 0.444 9 E N -0.482 119.702 120.200 -0.027 0.000 2.230 9 E HA -0.059 4.291 4.350 0.000 0.000 0.192 9 E C 2.027 178.613 176.600 -0.024 0.000 0.987 9 E CA 0.595 56.977 56.400 -0.029 0.000 0.841 9 E CB 0.165 29.840 29.700 -0.042 0.000 0.783 9 E HN 0.124 nan 8.360 nan 0.000 0.481 10 V N 2.196 122.097 119.914 -0.021 0.000 2.332 10 V HA -0.286 3.834 4.120 0.000 0.000 0.248 10 V C 2.441 178.531 176.094 -0.006 0.000 1.055 10 V CA 1.898 64.190 62.300 -0.013 0.000 1.038 10 V CB -0.370 31.446 31.823 -0.011 0.000 0.651 10 V HN 0.194 nan 8.190 nan 0.000 0.450 11 K N -0.272 120.123 120.400 -0.009 0.000 2.097 11 K HA -0.177 4.143 4.320 0.000 0.000 0.206 11 K C 2.381 178.976 176.600 -0.009 0.000 1.049 11 K CA 1.285 57.568 56.287 -0.007 0.000 0.933 11 K CB -0.093 32.400 32.500 -0.013 0.000 0.717 11 K HN 0.368 nan 8.250 nan 0.000 0.442 12 R N -0.009 120.484 120.500 -0.012 0.000 2.083 12 R HA -0.124 4.216 4.340 0.000 0.000 0.237 12 R C 2.171 178.477 176.300 0.011 0.000 1.137 12 R CA 1.688 57.783 56.100 -0.008 0.000 0.951 12 R CB -0.275 30.018 30.300 -0.012 0.000 0.851 12 R HN 0.074 nan 8.270 nan 0.000 0.434 13 V N 0.498 120.416 119.914 0.008 0.000 2.871 13 V HA -0.079 4.041 4.120 0.000 0.000 0.256 13 V C 2.244 178.362 176.094 0.040 0.000 1.082 13 V CA 1.439 63.750 62.300 0.019 0.000 1.105 13 V CB -0.341 31.485 31.823 0.004 0.000 0.713 13 V HN 0.361 nan 8.190 nan 0.000 0.473 14 A N 0.014 122.853 122.820 0.032 0.000 2.019 14 A HA -0.027 4.293 4.320 0.000 0.000 0.219 14 A C 1.890 179.513 177.584 0.066 0.000 1.164 14 A CA 1.238 53.300 52.037 0.043 0.000 0.644 14 A CB -0.394 18.623 19.000 0.028 0.000 0.805 14 A HN 0.538 nan 8.150 nan 0.000 0.449 15 L N -0.922 120.332 121.223 0.051 0.000 2.728 15 L HA 0.221 4.561 4.340 0.000 0.000 0.235 15 L C 1.524 178.510 176.870 0.194 0.000 1.197 15 L CA 0.279 55.138 54.840 0.031 0.000 0.992 15 L CB 0.077 42.044 42.059 -0.154 0.000 1.263 15 L HN 0.359 nan 8.230 nan 0.000 0.484 16 A N -0.346 122.625 122.820 0.251 0.000 2.500 16 A HA 0.118 4.438 4.320 0.000 0.000 0.267 16 A C 0.976 178.764 177.584 0.339 0.000 1.290 16 A CA 0.063 52.348 52.037 0.413 0.000 0.928 16 A CB -0.146 18.928 19.000 0.124 0.000 1.066 16 A HN 0.508 nan 8.150 nan 0.000 0.516 17 D N -1.812 118.750 120.400 0.271 0.000 2.042 17 D HA -0.030 4.610 4.640 0.000 0.000 0.351 17 D C 1.037 177.438 176.300 0.169 0.000 1.053 17 D CA 0.027 54.144 54.000 0.195 0.000 0.903 17 D CB -0.443 40.431 40.800 0.124 0.000 1.749 17 D HN 0.267 nan 8.370 nan 0.000 0.537 18 K N -0.433 120.087 120.400 0.201 0.000 2.439 18 K HA 0.034 4.354 4.320 0.000 0.000 0.197 18 K C 0.779 177.483 176.600 0.174 0.000 1.041 18 K CA 0.948 57.347 56.287 0.187 0.000 0.970 18 K CB 0.303 32.947 32.500 0.241 0.000 0.773 18 K HN 0.173 nan 8.250 nan 0.000 0.479 19 Y N -1.644 118.622 120.300 -0.056 0.000 2.736 19 Y HA 0.176 4.726 4.550 0.000 0.000 0.272 19 Y C 0.849 176.623 175.900 -0.209 0.000 1.118 19 Y CA -0.504 57.480 58.100 -0.193 0.000 1.248 19 Y CB 0.107 38.347 38.460 -0.366 0.000 1.437 19 Y HN -0.153 nan 8.280 nan 0.000 0.481 20 F N 0.775 120.833 119.950 0.181 0.000 2.726 20 F HA 0.266 4.793 4.527 0.000 0.000 0.296 20 F C 1.579 177.417 175.800 0.064 0.000 1.250 20 F CA 0.117 58.176 58.000 0.099 0.000 1.434 20 F CB -0.562 38.483 39.000 0.074 0.000 1.043 20 F HN 0.064 nan 8.300 nan 0.000 0.508 21 A N 0.903 123.817 122.820 0.157 0.000 1.861 21 A HA -0.047 4.273 4.320 0.000 0.000 0.214 21 A C 2.064 179.698 177.584 0.084 0.000 1.322 21 A CA 0.974 53.072 52.037 0.101 0.000 0.601 21 A CB -0.150 18.879 19.000 0.049 0.000 0.966 21 A HN 0.340 nan 8.150 nan 0.000 0.471 22 K N -0.978 119.451 120.400 0.049 0.000 2.354 22 K HA 0.174 4.494 4.320 0.000 0.000 0.194 22 K C 1.688 178.314 176.600 0.043 0.000 1.038 22 K CA -0.070 56.243 56.287 0.042 0.000 1.052 22 K CB 0.311 32.823 32.500 0.020 0.000 0.861 22 K HN 0.279 nan 8.250 nan 0.000 0.535 23 R N 0.066 120.585 120.500 0.032 0.000 2.310 23 R HA 0.134 4.474 4.340 0.000 0.000 0.202 23 R C 1.558 177.900 176.300 0.071 0.000 0.933 23 R CA 0.305 56.415 56.100 0.016 0.000 1.054 23 R CB 0.273 30.544 30.300 -0.048 0.000 0.985 23 R HN 0.046 nan 8.270 nan 0.000 0.489 24 A N 1.587 124.506 122.820 0.164 0.000 2.169 24 A HA -0.110 4.210 4.320 0.000 0.000 0.212 24 A C 1.396 179.095 177.584 0.192 0.000 1.153 24 A CA 0.914 53.146 52.037 0.325 0.000 0.756 24 A CB 0.082 19.344 19.000 0.436 0.000 0.813 24 A HN 0.404 nan 8.150 nan 0.000 0.471 25 E N -1.911 118.361 120.200 0.119 0.000 2.702 25 E HA 0.255 4.605 4.350 0.000 0.000 0.225 25 E C 1.236 177.873 176.600 0.063 0.000 0.942 25 E CA -0.179 56.272 56.400 0.084 0.000 1.210 25 E CB -0.524 29.217 29.700 0.068 0.000 1.143 25 E HN 0.262 nan 8.360 nan 0.000 0.544 26 L N 1.332 122.588 121.223 0.056 0.000 2.027 26 L HA -0.110 4.230 4.340 0.000 0.000 0.206 26 L C 1.738 178.634 176.870 0.044 0.000 1.074 26 L CA 1.961 56.824 54.840 0.038 0.000 0.745 26 L CB 0.071 42.142 42.059 0.021 0.000 0.898 26 L HN 0.129 nan 8.230 nan 0.000 0.433 27 K N -0.407 120.024 120.400 0.052 0.000 2.459 27 K HA 0.123 4.443 4.320 0.000 0.000 0.193 27 K C 1.482 178.122 176.600 0.067 0.000 1.030 27 K CA 0.969 57.291 56.287 0.059 0.000 1.026 27 K CB -0.416 32.119 32.500 0.058 0.000 0.809 27 K HN 0.201 nan 8.250 nan 0.000 0.504 28 A N 1.692 124.551 122.820 0.066 0.000 1.872 28 A HA 0.039 4.359 4.320 0.000 0.000 0.214 28 A C 2.149 179.765 177.584 0.053 0.000 1.187 28 A CA 1.211 53.285 52.037 0.062 0.000 0.614 28 A CB -0.628 18.409 19.000 0.062 0.000 0.826 28 A HN 0.292 nan 8.150 nan 0.000 0.442 29 I N 0.496 121.097 120.570 0.051 0.000 2.286 29 I HA -0.222 3.948 4.170 0.000 0.000 0.248 29 I C 1.747 177.898 176.117 0.057 0.000 1.115 29 I CA 0.921 62.250 61.300 0.048 0.000 1.392 29 I CB -0.437 37.589 38.000 0.044 0.000 1.065 29 I HN 0.230 nan 8.210 nan 0.000 0.418 30 I N 0.101 120.713 120.570 0.070 0.000 2.830 30 I HA -0.054 4.116 4.170 0.000 0.000 0.263 30 I C 1.374 177.540 176.117 0.082 0.000 1.230 30 I CA 0.714 62.071 61.300 0.095 0.000 1.480 30 I CB -1.439 36.631 38.000 0.116 0.000 1.095 30 I HN 0.102 nan 8.210 nan 0.000 0.455 42 N N 2.783 121.695 118.700 0.354 0.000 2.020 42 N HA -0.259 4.481 4.740 0.000 0.000 0.200 42 N C 1.844 177.559 175.510 0.341 0.000 1.054 42 N CA 3.476 56.695 53.050 0.282 0.000 0.874 42 N CB -0.325 38.261 38.487 0.164 0.000 1.075 42 N HN 0.516 nan 8.380 nan 0.000 0.446 43 A N -0.740 122.354 122.820 0.457 0.000 2.245 43 A HA -0.034 4.286 4.320 0.000 0.000 0.217 43 A C 2.193 179.834 177.584 0.095 0.000 1.171 43 A CA 1.477 53.628 52.037 0.191 0.000 0.688 43 A CB -0.511 18.536 19.000 0.078 0.000 0.781 43 A HN 0.264 nan 8.150 nan 0.000 0.479 44 V N -0.749 119.255 119.914 0.150 0.000 2.436 44 V HA -0.029 4.091 4.120 0.000 0.000 0.240 44 V C 1.772 177.911 176.094 0.075 0.000 1.040 44 V CA 0.924 63.269 62.300 0.076 0.000 1.052 44 V CB -0.516 31.366 31.823 0.097 0.000 0.707 44 V HN 0.542 nan 8.190 nan 0.000 0.469 45 L N 1.215 122.500 121.223 0.102 0.000 2.798 45 L HA 0.051 4.391 4.340 0.000 0.000 0.254 45 L C 1.680 178.588 176.870 0.062 0.000 1.176 45 L CA 0.443 55.330 54.840 0.078 0.000 0.991 45 L CB -0.546 41.562 42.059 0.082 0.000 1.225 45 L HN 0.343 nan 8.230 nan 0.000 0.420 46 K N -0.598 119.834 120.400 0.054 0.000 2.387 46 K HA 0.094 4.414 4.320 0.000 0.000 0.197 46 K C 1.736 178.353 176.600 0.029 0.000 1.127 46 K CA 0.158 56.471 56.287 0.043 0.000 0.950 46 K CB 0.005 32.532 32.500 0.045 0.000 1.017 46 K HN 0.151 nan 8.250 nan 0.000 0.519 47 L N 2.480 123.715 121.223 0.021 0.000 2.191 47 L HA -0.137 4.203 4.340 0.000 0.000 0.212 47 L C 2.445 179.322 176.870 0.013 0.000 1.103 47 L CA 1.637 56.482 54.840 0.009 0.000 0.769 47 L CB -0.381 41.674 42.059 -0.006 0.000 0.908 47 L HN 0.108 nan 8.230 nan 0.000 0.438 48 Q N -0.392 119.420 119.800 0.020 0.000 2.308 48 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 48 Q C 0.611 176.624 176.000 0.022 0.000 0.985 48 Q CA 1.716 57.532 55.803 0.021 0.000 0.881 48 Q CB -0.558 28.205 28.738 0.042 0.000 0.917 48 Q HN 0.466 nan 8.270 nan 0.000 0.443 49 T N 1.071 115.641 114.554 0.026 0.000 4.098 49 T HA 0.216 4.566 4.350 0.000 0.000 0.291 49 T C 0.792 175.507 174.700 0.025 0.000 1.440 49 T CA -0.125 61.989 62.100 0.025 0.000 1.164 49 T CB -0.099 68.784 68.868 0.025 0.000 1.313 49 T HN 0.219 nan 8.240 nan 0.000 0.951 50 L N 1.272 122.515 121.223 0.034 0.000 2.379 50 L HA 0.262 4.602 4.340 0.000 0.000 0.190 50 L C -0.562 176.350 176.870 0.071 0.000 1.111 50 L CA -0.052 54.828 54.840 0.066 0.000 0.820 50 L CB -0.537 41.588 42.059 0.109 0.000 1.046 50 L HN 0.381 nan 8.230 nan 0.000 0.485 51 P HA 0.265 nan 4.420 nan 0.000 0.341 51 P C -0.964 176.291 177.300 -0.075 0.000 1.297 51 P CA -0.216 62.838 63.100 -0.076 0.000 0.761 51 P CB 1.017 32.470 31.700 -0.412 0.000 1.574 52 R N -0.854 119.584 120.500 -0.104 0.000 2.891 52 R HA 0.302 4.642 4.340 0.000 0.000 0.202 52 R C -1.056 175.209 176.300 -0.059 0.000 1.510 52 R CA 0.122 56.188 56.100 -0.056 0.000 1.294 52 R CB -1.177 29.106 30.300 -0.029 0.000 1.556 52 R HN 0.403 nan 8.270 nan 0.000 0.694 53 D N -1.065 119.296 120.400 -0.066 0.000 4.172 53 D HA -0.043 4.597 4.640 0.000 0.000 0.230 53 D C -1.219 175.065 176.300 -0.026 0.000 0.582 53 D CA 0.536 54.510 54.000 -0.045 0.000 0.695 53 D CB 0.043 40.809 40.800 -0.058 0.000 1.689 53 D HN 0.256 nan 8.370 nan 0.000 0.148 54 S N 0.172 115.865 115.700 -0.012 0.000 2.498 54 S HA 0.784 5.254 4.470 0.000 0.000 0.317 54 S C -0.357 174.460 174.600 0.362 0.000 1.090 54 S CA -0.383 57.913 58.200 0.160 0.000 1.089 54 S CB 2.244 65.425 63.200 -0.032 0.000 0.997 54 S HN 0.123 nan 8.310 nan 0.000 0.470 55 S N 3.234 119.116 115.700 0.303 0.000 2.635 55 S HA 0.290 4.760 4.470 0.000 0.000 0.327 55 S C -3.149 171.393 174.600 -0.096 0.000 0.917 55 S CA -0.827 57.442 58.200 0.115 0.000 0.827 55 S CB 1.197 64.465 63.200 0.113 0.000 1.065 55 S HN 0.568 nan 8.310 nan 0.000 0.474 56 P HA 0.256 nan 4.420 nan 0.000 0.262 56 P C 0.132 177.377 177.300 -0.091 0.000 1.647 56 P CA 0.092 63.072 63.100 -0.200 0.000 0.865 56 P CB -0.462 31.077 31.700 -0.268 0.000 1.834 57 S N -0.468 115.202 115.700 -0.051 0.000 2.302 57 S HA 0.022 4.492 4.470 0.000 0.000 0.258 57 S C 1.186 175.782 174.600 -0.008 0.000 0.957 57 S CA -0.494 57.695 58.200 -0.020 0.000 1.330 57 S CB -0.040 63.155 63.200 -0.008 0.000 0.982 57 S HN 0.361 nan 8.310 nan 0.000 0.459 58 R N 1.952 122.450 120.500 -0.004 0.000 2.752 58 R HA 0.375 4.715 4.340 0.000 0.000 0.279 58 R C 0.299 176.594 176.300 -0.009 0.000 1.212 58 R CA 0.002 56.102 56.100 -0.000 0.000 1.169 58 R CB -0.103 30.203 30.300 0.010 0.000 1.286 58 R HN 0.343 nan 8.270 nan 0.000 0.564 59 Q N 0.062 119.851 119.800 -0.018 0.000 3.182 59 Q HA 0.601 4.941 4.340 0.000 0.000 0.212 59 Q C -0.341 175.638 176.000 -0.034 0.000 1.099 59 Q CA -0.996 54.791 55.803 -0.027 0.000 0.680 59 Q CB 1.461 30.180 28.738 -0.031 0.000 3.554 59 Q HN 0.198 nan 8.270 nan 0.000 0.361 60 R N -1.630 118.839 120.500 -0.050 0.000 3.973 60 R HA 0.032 4.372 4.340 0.000 0.000 0.258 60 R C -0.819 175.404 176.300 -0.128 0.000 0.905 60 R CA 0.452 56.508 56.100 -0.074 0.000 0.726 60 R CB -0.309 29.938 30.300 -0.089 0.000 1.854 60 R HN 0.683 nan 8.270 nan 0.000 0.410 61 N N -0.537 117.997 118.700 -0.276 0.000 2.575 61 N HA 0.269 5.009 4.740 0.000 0.000 0.258 61 N C -0.962 174.228 175.510 -0.533 0.000 1.019 61 N CA 0.044 52.843 53.050 -0.419 0.000 0.909 61 N CB 0.006 38.135 38.487 -0.596 0.000 1.728 61 N HN 0.551 nan 8.380 nan 0.000 0.604 62 R N -0.541 119.517 120.500 -0.737 0.000 1.466 62 R HA -0.188 4.152 4.340 0.000 0.000 0.485 62 R C -0.701 175.402 176.300 -0.327 0.000 1.341 62 R CA 0.265 56.094 56.100 -0.451 0.000 1.448 62 R CB -1.558 28.597 30.300 -0.242 0.000 3.640 62 R HN 0.449 nan 8.270 nan 0.000 0.528 63 C N 2.324 121.536 119.300 -0.147 0.000 2.519 63 C HA 0.011 4.471 4.460 0.000 0.000 0.402 63 C C 1.899 176.876 174.990 -0.023 0.000 1.475 63 C CA 0.309 59.317 59.018 -0.016 0.000 1.504 63 C CB -0.607 27.138 27.740 0.008 0.000 2.454 63 C HN 0.716 nan 8.230 nan 0.000 0.615 64 R N 2.323 122.835 120.500 0.019 0.000 2.236 64 R HA -0.054 4.286 4.340 0.000 0.000 0.208 64 R C 2.051 178.362 176.300 0.018 0.000 1.036 64 R CA 0.903 57.011 56.100 0.013 0.000 1.001 64 R CB -0.020 30.303 30.300 0.040 0.000 0.896 64 R HN 0.780 nan 8.270 nan 0.000 0.464 65 Q N -0.532 119.285 119.800 0.029 0.000 2.226 65 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 65 Q C 1.751 177.757 176.000 0.010 0.000 0.945 65 Q CA 1.746 57.564 55.803 0.024 0.000 0.861 65 Q CB 0.469 29.229 28.738 0.036 0.000 0.953 65 Q HN 0.335 nan 8.270 nan 0.000 0.490 66 T N -5.154 109.403 114.554 0.005 0.000 3.053 66 T HA 0.417 4.767 4.350 0.000 0.000 0.236 66 T C 1.369 176.056 174.700 -0.022 0.000 0.996 66 T CA 0.586 62.681 62.100 -0.007 0.000 1.185 66 T CB 0.376 69.240 68.868 -0.006 0.000 0.892 66 T HN 0.327 nan 8.240 nan 0.000 0.432 67 G N 1.355 110.134 108.800 -0.034 0.000 2.273 67 G HA2 -0.122 3.838 3.960 0.000 0.000 0.162 67 G HA3 -0.122 3.838 3.960 0.000 0.000 0.162 67 G C 0.129 174.979 174.900 -0.084 0.000 1.006 67 G CA -0.086 44.979 45.100 -0.058 0.000 0.704 67 G HN 0.728 nan 8.290 nan 0.000 0.487 68 R N 1.728 122.183 120.500 -0.074 0.000 2.523 68 R HA 0.157 4.497 4.340 0.000 0.000 0.281 68 R C -0.177 176.031 176.300 -0.154 0.000 0.969 68 R CA 0.208 56.248 56.100 -0.100 0.000 1.093 68 R CB 0.648 30.914 30.300 -0.058 0.000 0.917 68 R HN 0.148 nan 8.270 nan 0.000 0.408 69 P HA -0.172 nan 4.420 nan 0.000 0.205 69 P C -0.210 176.976 177.300 -0.190 0.000 1.181 69 P CA 1.596 64.543 63.100 -0.255 0.000 0.933 69 P CB -0.133 31.329 31.700 -0.397 0.000 0.775 70 H N -3.584 115.478 119.070 -0.013 0.000 3.117 70 H HA 0.639 5.195 4.556 0.000 0.000 0.288 70 H C 0.451 175.833 175.328 0.090 0.000 1.604 70 H CA -0.986 55.086 56.048 0.040 0.000 1.488 70 H CB -0.453 29.333 29.762 0.040 0.000 1.813 70 H HN 0.383 nan 8.280 nan 0.000 0.817 71 G N -0.110 108.925 108.800 0.392 0.000 2.392 71 G HA2 -0.066 3.894 3.960 0.000 0.000 0.290 71 G HA3 -0.066 3.894 3.960 0.000 0.000 0.290 71 G C -0.671 174.387 174.900 0.264 0.000 1.032 71 G CA 0.563 45.807 45.100 0.241 0.000 1.269 71 G HN 0.929 nan 8.290 nan 0.000 0.511 72 F N 0.522 120.499 119.950 0.045 0.000 2.686 72 F HA 0.836 5.363 4.527 0.000 0.000 0.311 72 F C -1.262 174.555 175.800 0.029 0.000 1.128 72 F CA -2.174 55.843 58.000 0.028 0.000 0.946 72 F CB 1.116 40.140 39.000 0.041 0.000 1.336 72 F HN 0.197 nan 8.300 nan 0.000 0.457 73 L N 3.379 124.100 121.223 -0.837 0.000 2.346 73 L HA 0.597 4.937 4.340 0.000 0.000 0.274 73 L C 0.791 177.114 176.870 -0.913 0.000 1.007 73 L CA -1.005 53.381 54.840 -0.756 0.000 0.818 73 L CB 2.142 44.049 42.059 -0.253 0.000 1.284 73 L HN 0.788 nan 8.230 nan 0.000 0.424 74 R N 0.472 120.626 120.500 -0.576 0.000 2.193 74 R HA -0.063 4.277 4.340 0.000 0.000 0.213 74 R C 1.532 177.817 176.300 -0.025 0.000 1.055 74 R CA 0.604 56.569 56.100 -0.224 0.000 0.995 74 R CB 0.061 30.306 30.300 -0.092 0.000 0.893 74 R HN 0.403 nan 8.270 nan 0.000 0.459 75 K N -0.433 119.990 120.400 0.037 0.000 2.504 75 K HA -0.028 4.292 4.320 0.000 0.000 0.195 75 K C 0.365 176.894 176.600 -0.117 0.000 1.036 75 K CA 1.085 57.385 56.287 0.022 0.000 0.984 75 K CB 0.289 32.859 32.500 0.117 0.000 0.788 75 K HN 0.026 nan 8.250 nan 0.000 0.488 76 F N -2.987 116.937 119.950 -0.043 0.000 2.455 76 F HA 0.306 4.833 4.527 0.000 0.000 0.278 76 F C 1.491 177.335 175.800 0.072 0.000 0.887 76 F CA 0.212 58.218 58.000 0.009 0.000 1.104 76 F CB 0.698 39.700 39.000 0.002 0.000 0.949 76 F HN 0.018 nan 8.300 nan 0.000 0.750 77 G N 0.624 109.632 108.800 0.347 0.000 2.184 77 G HA2 -0.172 3.788 3.960 0.000 0.000 0.206 77 G HA3 -0.172 3.788 3.960 0.000 0.000 0.206 77 G C -0.220 174.980 174.900 0.500 0.000 0.995 77 G CA 0.065 45.443 45.100 0.463 0.000 0.651 77 G HN 0.177 nan 8.290 nan 0.000 0.511 78 L N 0.406 121.881 121.223 0.420 0.000 2.267 78 L HA 0.895 5.235 4.340 0.000 0.000 0.264 78 L C 0.783 177.834 176.870 0.301 0.000 1.021 78 L CA -0.955 54.059 54.840 0.290 0.000 0.861 78 L CB 1.082 43.241 42.059 0.167 0.000 1.443 78 L HN 0.035 nan 8.230 nan 0.000 0.475 79 S N -0.638 115.164 115.700 0.170 0.000 2.654 79 S HA 0.324 4.794 4.470 0.000 0.000 0.283 79 S C 1.049 175.671 174.600 0.036 0.000 1.180 79 S CA -0.714 57.564 58.200 0.130 0.000 1.021 79 S CB 1.452 64.712 63.200 0.099 0.000 1.018 79 S HN 0.654 nan 8.310 nan 0.000 0.532 80 R N 1.019 121.522 120.500 0.004 0.000 2.117 80 R HA -0.174 4.166 4.340 0.000 0.000 0.243 80 R C 1.403 177.678 176.300 -0.042 0.000 1.143 80 R CA 2.022 58.088 56.100 -0.056 0.000 0.968 80 R CB -1.185 29.084 30.300 -0.051 0.000 0.863 80 R HN 0.646 nan 8.270 nan 0.000 0.444 81 I N -0.369 120.194 120.570 -0.012 0.000 2.916 81 I HA -0.015 4.155 4.170 0.000 0.000 0.267 81 I C 1.660 177.774 176.117 -0.006 0.000 1.263 81 I CA 1.111 62.405 61.300 -0.009 0.000 1.471 81 I CB -0.160 37.841 38.000 0.002 0.000 1.089 81 I HN -0.036 nan 8.210 nan 0.000 0.468 82 K N 0.389 120.788 120.400 -0.002 0.000 2.370 82 K HA 0.323 4.643 4.320 0.000 0.000 0.194 82 K C 1.983 178.583 176.600 0.000 0.000 1.070 82 K CA 0.522 56.815 56.287 0.010 0.000 0.998 82 K CB 0.384 32.904 32.500 0.033 0.000 0.911 82 K HN 0.305 nan 8.250 nan 0.000 0.533 83 V N 1.288 121.173 119.914 -0.049 0.000 2.453 83 V HA -0.107 4.013 4.120 0.000 0.000 0.247 83 V C 2.530 178.571 176.094 -0.089 0.000 1.048 83 V CA 1.597 63.824 62.300 -0.121 0.000 1.049 83 V CB -0.458 31.165 31.823 -0.332 0.000 0.672 83 V HN 0.252 nan 8.190 nan 0.000 0.457 84 R N 0.597 121.052 120.500 -0.074 0.000 2.057 84 R HA -0.171 4.169 4.340 0.000 0.000 0.229 84 R C 2.359 178.646 176.300 -0.020 0.000 1.136 84 R CA 1.863 57.932 56.100 -0.051 0.000 0.952 84 R CB -0.367 29.904 30.300 -0.048 0.000 0.848 84 R HN 0.553 nan 8.270 nan 0.000 0.430 85 E N -0.541 119.652 120.200 -0.012 0.000 2.187 85 E HA -0.240 4.110 4.350 0.000 0.000 0.199 85 E C 1.476 178.083 176.600 0.012 0.000 1.004 85 E CA 1.600 58.001 56.400 0.001 0.000 0.813 85 E CB -0.017 29.685 29.700 0.005 0.000 0.736 85 E HN 0.558 nan 8.360 nan 0.000 0.468 86 A N -0.016 122.816 122.820 0.020 0.000 2.014 86 A HA 0.314 4.634 4.320 0.000 0.000 0.210 86 A C 2.146 179.761 177.584 0.051 0.000 1.188 86 A CA 0.705 52.767 52.037 0.041 0.000 0.731 86 A CB -0.041 18.998 19.000 0.064 0.000 0.858 86 A HN 0.287 nan 8.150 nan 0.000 0.464 87 A N -0.836 122.010 122.820 0.044 0.000 2.070 87 A HA -0.015 4.305 4.320 0.000 0.000 0.220 87 A C 1.771 179.374 177.584 0.032 0.000 1.159 87 A CA 1.400 53.468 52.037 0.052 0.000 0.656 87 A CB -0.396 18.618 19.000 0.022 0.000 0.800 87 A HN 0.359 nan 8.150 nan 0.000 0.453 88 M N -0.125 119.486 119.600 0.018 0.000 2.568 88 M HA 0.090 4.570 4.480 0.000 0.000 0.226 88 M C 0.517 176.826 176.300 0.015 0.000 1.148 88 M CA 0.545 55.852 55.300 0.011 0.000 1.007 88 M CB -0.520 32.081 32.600 0.001 0.000 1.651 88 M HN 0.571 nan 8.290 nan 0.000 0.488 89 R N -1.826 118.688 120.500 0.022 0.000 2.559 89 R HA 0.405 4.745 4.340 0.000 0.000 0.448 89 R C 0.797 177.112 176.300 0.026 0.000 0.953 89 R CA 0.256 56.368 56.100 0.021 0.000 1.086 89 R CB -0.567 29.744 30.300 0.019 0.000 1.491 89 R HN 0.231 nan 8.270 nan 0.000 0.597 90 G N 1.494 110.312 108.800 0.031 0.000 2.212 90 G HA2 -0.324 3.636 3.960 0.000 0.000 0.267 90 G HA3 -0.324 3.636 3.960 0.000 0.000 0.267 90 G C 0.773 175.695 174.900 0.037 0.000 1.002 90 G CA 0.827 45.947 45.100 0.033 0.000 0.729 90 G HN 0.465 nan 8.290 nan 0.000 0.517 91 E N -0.605 119.621 120.200 0.044 0.000 2.274 91 E HA 0.049 4.399 4.350 0.000 0.000 0.194 91 E C 1.326 177.963 176.600 0.062 0.000 0.996 91 E CA 0.679 57.108 56.400 0.048 0.000 0.840 91 E CB 0.275 30.006 29.700 0.051 0.000 0.772 91 E HN 0.714 nan 8.360 nan 0.000 0.491 92 I N 2.604 123.223 120.570 0.083 0.000 2.355 92 I HA 0.230 4.400 4.170 0.000 0.000 0.288 92 I C -2.421 173.738 176.117 0.070 0.000 0.999 92 I CA -2.484 58.879 61.300 0.104 0.000 1.163 92 I CB 1.406 39.546 38.000 0.235 0.000 1.316 92 I HN -0.346 nan 8.210 nan 0.000 0.454 93 P HA 0.097 nan 4.420 nan 0.000 0.263 93 P C 0.858 178.174 177.300 0.028 0.000 1.195 93 P CA 0.839 63.948 63.100 0.015 0.000 0.762 93 P CB 0.708 32.400 31.700 -0.014 0.000 0.799 94 G N 3.723 112.544 108.800 0.035 0.000 2.889 94 G HA2 -0.357 3.603 3.960 0.000 0.000 0.308 94 G HA3 -0.357 3.603 3.960 0.000 0.000 0.308 94 G C 0.114 175.057 174.900 0.071 0.000 1.248 94 G CA 0.054 45.183 45.100 0.048 0.000 0.982 94 G HN 0.709 nan 8.290 nan 0.000 0.571 95 L N 1.455 122.738 121.223 0.100 0.000 4.094 95 L HA -0.117 4.223 4.340 0.000 0.000 0.486 95 L C 1.681 178.602 176.870 0.086 0.000 1.030 95 L CA 1.954 56.870 54.840 0.127 0.000 0.647 95 L CB -0.818 41.364 42.059 0.205 0.000 1.179 95 L HN 0.983 nan 8.230 nan 0.000 0.722 96 K N 2.346 122.788 120.400 0.071 0.000 2.772 96 K HA 0.397 4.717 4.320 0.000 0.000 0.312 96 K C -0.119 176.497 176.600 0.026 0.000 0.981 96 K CA -0.400 55.915 56.287 0.046 0.000 1.289 96 K CB 0.479 33.007 32.500 0.047 0.000 1.516 96 K HN 0.379 nan 8.250 nan 0.000 0.674 97 K N -0.304 120.103 120.400 0.011 0.000 2.166 97 K HA 0.522 4.842 4.320 0.000 0.000 0.245 97 K C -0.332 176.246 176.600 -0.036 0.000 0.967 97 K CA -0.868 55.404 56.287 -0.026 0.000 0.863 97 K CB 1.926 34.408 32.500 -0.030 0.000 1.107 97 K HN 0.686 nan 8.250 nan 0.000 0.436 98 A N 0.519 123.266 122.820 -0.121 0.000 2.246 98 A HA 0.498 4.818 4.320 0.000 0.000 0.291 98 A C -0.146 177.366 177.584 -0.119 0.000 1.103 98 A CA -0.285 51.626 52.037 -0.209 0.000 0.844 98 A CB 0.586 19.263 19.000 -0.539 0.000 1.136 98 A HN 0.573 nan 8.150 nan 0.000 0.500 99 S N -0.633 115.020 115.700 -0.078 0.000 2.514 99 S HA 0.285 4.755 4.470 0.000 0.000 0.193 99 S C -1.068 173.624 174.600 0.153 0.000 0.790 99 S CA -0.102 58.109 58.200 0.019 0.000 0.958 99 S CB -0.485 62.754 63.200 0.064 0.000 1.696 99 S HN 1.096 nan 8.310 nan 0.000 0.514 100 W N 0.000 121.299 121.300 -0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 100 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535