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 3i1s_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.523 174.600 -0.129 0.000 1.055 1 S CA 0.000 58.143 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 2 L N 2.854 124.007 121.223 -0.117 0.000 2.676 2 L HA 0.459 4.799 4.340 0.000 0.000 0.262 2 L C -0.409 176.400 176.870 -0.102 0.000 0.932 2 L CA -0.176 54.579 54.840 -0.141 0.000 0.932 2 L CB 1.564 43.552 42.059 -0.119 0.000 1.355 2 L HN 0.237 nan 8.230 nan 0.000 0.421 3 S N 1.345 116.980 115.700 -0.109 0.000 2.784 3 S HA -0.014 4.456 4.470 0.000 0.000 0.322 3 S C 1.166 175.737 174.600 -0.047 0.000 1.234 3 S CA 0.365 58.525 58.200 -0.068 0.000 1.064 3 S CB 0.113 63.277 63.200 -0.059 0.000 0.787 3 S HN 0.771 nan 8.310 nan 0.000 0.506 4 T N 2.617 117.151 114.554 -0.034 0.000 2.759 4 T HA -0.177 4.173 4.350 0.000 0.000 0.269 4 T C 1.571 176.262 174.700 -0.016 0.000 1.042 4 T CA 1.744 63.830 62.100 -0.024 0.000 1.140 4 T CB -0.423 68.435 68.868 -0.018 0.000 0.864 4 T HN 0.780 nan 8.240 nan 0.000 0.455 5 E N 1.275 121.467 120.200 -0.014 0.000 2.023 5 E HA -0.147 4.203 4.350 0.000 0.000 0.196 5 E C 2.731 179.329 176.600 -0.004 0.000 1.003 5 E CA 1.158 57.555 56.400 -0.006 0.000 0.809 5 E CB -0.360 29.337 29.700 -0.004 0.000 0.755 5 E HN 0.536 nan 8.360 nan 0.000 0.449 6 A N 1.410 124.223 122.820 -0.012 0.000 1.873 6 A HA -0.283 4.037 4.320 0.000 0.000 0.218 6 A C 2.520 180.101 177.584 -0.004 0.000 1.193 6 A CA 2.980 55.011 52.037 -0.010 0.000 0.629 6 A CB -1.477 17.502 19.000 -0.034 0.000 0.826 6 A HN 0.476 nan 8.150 nan 0.000 0.447 7 T N -1.217 113.327 114.554 -0.017 0.000 2.607 7 T HA -0.122 4.228 4.350 0.000 0.000 0.267 7 T C 2.037 176.742 174.700 0.009 0.000 1.049 7 T CA 2.448 64.541 62.100 -0.011 0.000 1.162 7 T CB -1.133 67.723 68.868 -0.020 0.000 0.863 7 T HN 0.841 nan 8.240 nan 0.000 0.424 8 A N 2.679 125.503 122.820 0.007 0.000 1.869 8 A HA -0.230 4.090 4.320 0.000 0.000 0.218 8 A C 2.378 179.979 177.584 0.028 0.000 1.203 8 A CA 2.758 54.804 52.037 0.015 0.000 0.638 8 A CB -1.099 17.907 19.000 0.009 0.000 0.831 8 A HN 0.696 nan 8.150 nan 0.000 0.450 9 K N -0.354 120.062 120.400 0.028 0.000 2.015 9 K HA -0.211 4.109 4.320 0.000 0.000 0.216 9 K C 1.917 178.560 176.600 0.072 0.000 1.052 9 K CA 2.217 58.528 56.287 0.040 0.000 0.937 9 K CB -0.446 32.076 32.500 0.036 0.000 0.719 9 K HN 0.519 nan 8.250 nan 0.000 0.446 10 I N 0.972 121.593 120.570 0.085 0.000 2.264 10 I HA -0.284 3.886 4.170 0.000 0.000 0.248 10 I C 2.337 178.544 176.117 0.150 0.000 1.111 10 I CA 0.978 62.364 61.300 0.144 0.000 1.382 10 I CB -0.264 37.776 38.000 0.066 0.000 1.060 10 I HN 0.071 nan 8.210 nan 0.000 0.418 11 V N 1.094 121.057 119.914 0.081 0.000 2.317 11 V HA -0.334 3.786 4.120 0.000 0.000 0.251 11 V C 2.524 178.668 176.094 0.083 0.000 1.065 11 V CA 2.578 64.920 62.300 0.069 0.000 1.049 11 V CB -0.741 31.105 31.823 0.039 0.000 0.651 11 V HN 0.623 nan 8.190 nan 0.000 0.450 12 S N -1.413 114.330 115.700 0.071 0.000 2.441 12 S HA -0.053 4.417 4.470 0.000 0.000 0.224 12 S C 1.776 176.400 174.600 0.040 0.000 1.043 12 S CA 0.555 58.784 58.200 0.048 0.000 0.948 12 S CB -0.258 62.956 63.200 0.024 0.000 0.810 12 S HN 0.444 nan 8.310 nan 0.000 0.504 13 E N 1.560 121.793 120.200 0.055 0.000 2.086 13 E HA -0.075 4.275 4.350 0.000 0.000 0.200 13 E C 0.792 177.282 176.600 -0.183 0.000 1.012 13 E CA 1.489 57.864 56.400 -0.042 0.000 0.812 13 E CB -0.449 29.273 29.700 0.037 0.000 0.743 13 E HN 0.700 nan 8.360 nan 0.000 0.453 14 F N -0.492 119.457 119.950 -0.003 0.000 2.641 14 F HA 0.334 4.861 4.527 0.000 0.000 0.302 14 F C 1.109 176.909 175.800 0.001 0.000 1.098 14 F CA -0.055 57.944 58.000 -0.002 0.000 1.318 14 F CB 0.197 39.195 39.000 -0.002 0.000 1.035 14 F HN -0.126 nan 8.300 nan 0.000 0.551 15 G N 1.153 110.028 108.800 0.125 0.000 2.202 15 G HA2 -0.054 3.906 3.960 0.000 0.000 0.251 15 G HA3 -0.054 3.906 3.960 0.000 0.000 0.251 15 G C 1.236 176.170 174.900 0.057 0.000 1.219 15 G CA -0.235 44.913 45.100 0.080 0.000 0.943 15 G HN 0.070 nan 8.290 nan 0.000 0.465 16 R N 1.693 122.230 120.500 0.062 0.000 2.132 16 R HA -0.088 4.252 4.340 0.000 0.000 0.233 16 R C 0.650 176.967 176.300 0.028 0.000 1.125 16 R CA 1.862 57.990 56.100 0.047 0.000 0.914 16 R CB -0.144 30.185 30.300 0.047 0.000 0.845 16 R HN 0.689 nan 8.270 nan 0.000 0.431 17 D N -2.032 118.383 120.400 0.026 0.000 2.568 17 D HA 0.289 4.929 4.640 0.000 0.000 0.219 17 D C -0.845 175.464 176.300 0.015 0.000 1.239 17 D CA -0.322 53.688 54.000 0.017 0.000 1.096 17 D CB 0.012 40.822 40.800 0.016 0.000 1.198 17 D HN 0.143 nan 8.370 nan 0.000 0.620 18 A N 0.944 123.772 122.820 0.012 0.000 2.415 18 A HA 0.380 4.700 4.320 0.000 0.000 0.309 18 A C 0.036 177.628 177.584 0.014 0.000 1.356 18 A CA 0.069 52.113 52.037 0.011 0.000 0.998 18 A CB -0.905 18.099 19.000 0.007 0.000 1.145 18 A HN 0.596 nan 8.150 nan 0.000 0.545 19 N N 1.713 120.423 118.700 0.017 0.000 2.525 19 N HA -0.154 4.586 4.740 0.000 0.000 0.283 19 N C -1.122 174.399 175.510 0.019 0.000 1.259 19 N CA 1.440 54.501 53.050 0.018 0.000 0.689 19 N CB -0.990 37.505 38.487 0.013 0.000 0.899 19 N HN 0.981 nan 8.380 nan 0.000 0.541 20 D N -0.990 119.425 120.400 0.025 0.000 2.927 20 D HA 0.413 5.053 4.640 0.000 0.000 0.219 20 D C 0.655 176.972 176.300 0.029 0.000 1.248 20 D CA -0.191 53.823 54.000 0.025 0.000 0.861 20 D CB 0.795 41.610 40.800 0.025 0.000 1.677 20 D HN 0.173 nan 8.370 nan 0.000 0.511 21 T N -1.513 113.056 114.554 0.024 0.000 3.069 21 T HA 0.292 4.642 4.350 0.000 0.000 0.252 21 T C 1.458 176.172 174.700 0.024 0.000 1.053 21 T CA 0.469 62.582 62.100 0.022 0.000 0.964 21 T CB 0.207 69.084 68.868 0.014 0.000 1.005 21 T HN 0.504 nan 8.240 nan 0.000 0.532 22 G N 1.112 109.929 108.800 0.028 0.000 2.719 22 G HA2 0.178 4.138 3.960 0.000 0.000 0.211 22 G HA3 0.178 4.138 3.960 0.000 0.000 0.211 22 G C 0.579 175.507 174.900 0.047 0.000 1.140 22 G CA 0.086 45.205 45.100 0.032 0.000 0.790 22 G HN 0.578 nan 8.290 nan 0.000 0.529 23 S N 0.503 116.233 115.700 0.051 0.000 2.593 23 S HA -0.008 4.462 4.470 0.000 0.000 0.303 23 S C 1.924 176.566 174.600 0.071 0.000 1.267 23 S CA 0.896 59.134 58.200 0.064 0.000 1.047 23 S CB 0.485 63.723 63.200 0.064 0.000 0.777 23 S HN 0.290 nan 8.310 nan 0.000 0.498 24 T N 4.876 119.484 114.554 0.090 0.000 2.652 24 T HA -0.143 4.207 4.350 0.000 0.000 0.267 24 T C 1.564 176.308 174.700 0.073 0.000 1.039 24 T CA 2.002 64.164 62.100 0.104 0.000 1.153 24 T CB -0.487 68.457 68.868 0.127 0.000 0.863 24 T HN 0.814 nan 8.240 nan 0.000 0.428 25 E N 0.413 120.658 120.200 0.076 0.000 2.153 25 E HA -0.082 4.268 4.350 0.000 0.000 0.194 25 E C 2.289 178.909 176.600 0.034 0.000 0.988 25 E CA 0.698 57.143 56.400 0.075 0.000 0.811 25 E CB -0.240 29.542 29.700 0.138 0.000 0.746 25 E HN 0.254 nan 8.360 nan 0.000 0.466 26 V N 1.209 121.155 119.914 0.054 0.000 2.283 26 V HA -0.274 3.846 4.120 0.000 0.000 0.243 26 V C 2.233 178.307 176.094 -0.034 0.000 1.039 26 V CA 1.805 64.121 62.300 0.027 0.000 1.016 26 V CB -0.505 31.349 31.823 0.052 0.000 0.650 26 V HN 0.253 nan 8.190 nan 0.000 0.449 27 Q N -0.389 119.406 119.800 -0.008 0.000 2.061 27 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 27 Q C 2.354 178.327 176.000 -0.045 0.000 0.984 27 Q CA 1.975 57.768 55.803 -0.016 0.000 0.846 27 Q CB -0.458 28.287 28.738 0.012 0.000 0.902 27 Q HN 0.519 nan 8.270 nan 0.000 0.421 28 V N 1.155 121.040 119.914 -0.047 0.000 2.332 28 V HA -0.326 3.794 4.120 0.000 0.000 0.248 28 V C 2.271 178.267 176.094 -0.164 0.000 1.055 28 V CA 1.808 64.066 62.300 -0.071 0.000 1.038 28 V CB -1.091 30.702 31.823 -0.049 0.000 0.651 28 V HN 0.428 nan 8.190 nan 0.000 0.450 29 A N 0.058 122.707 122.820 -0.284 0.000 1.834 29 A HA -0.216 4.104 4.320 0.000 0.000 0.216 29 A C 2.193 179.633 177.584 -0.241 0.000 1.203 29 A CA 2.153 53.915 52.037 -0.459 0.000 0.621 29 A CB -0.806 17.746 19.000 -0.748 0.000 0.841 29 A HN 0.466 nan 8.150 nan 0.000 0.446 30 L N -0.622 120.508 121.223 -0.154 0.000 2.103 30 L HA -0.290 4.051 4.340 0.000 0.000 0.215 30 L C 2.642 179.467 176.870 -0.074 0.000 1.080 30 L CA 1.506 56.292 54.840 -0.090 0.000 0.764 30 L CB -0.696 41.328 42.059 -0.057 0.000 0.890 30 L HN 0.429 nan 8.230 nan 0.000 0.435 31 L N -1.338 119.844 121.223 -0.068 0.000 1.988 31 L HA -0.182 4.158 4.340 0.000 0.000 0.207 31 L C 2.632 179.475 176.870 -0.044 0.000 1.071 31 L CA 1.645 56.459 54.840 -0.043 0.000 0.744 31 L CB -1.056 40.987 42.059 -0.027 0.000 0.893 31 L HN 0.223 nan 8.230 nan 0.000 0.433 32 T N 0.368 114.879 114.554 -0.071 0.000 2.570 32 T HA -0.327 4.023 4.350 0.000 0.000 0.266 32 T C 1.976 176.654 174.700 -0.038 0.000 1.071 32 T CA 1.870 63.932 62.100 -0.063 0.000 1.172 32 T CB -0.516 68.281 68.868 -0.118 0.000 0.864 32 T HN 0.470 nan 8.240 nan 0.000 0.421 33 A N 0.979 123.766 122.820 -0.056 0.000 1.948 33 A HA -0.198 4.122 4.320 0.000 0.000 0.220 33 A C 2.347 179.942 177.584 0.017 0.000 1.177 33 A CA 1.651 53.679 52.037 -0.014 0.000 0.636 33 A CB -0.607 18.378 19.000 -0.027 0.000 0.815 33 A HN 0.377 nan 8.150 nan 0.000 0.449 34 Q N -0.416 119.378 119.800 -0.011 0.000 2.096 34 Q HA -0.006 4.334 4.340 0.000 0.000 0.197 34 Q C 2.115 178.136 176.000 0.035 0.000 0.964 34 Q CA 1.048 56.848 55.803 -0.006 0.000 0.838 34 Q CB -0.267 28.444 28.738 -0.046 0.000 0.906 34 Q HN 0.762 nan 8.270 nan 0.000 0.444 35 I N 1.568 122.155 120.570 0.027 0.000 2.151 35 I HA -0.356 3.814 4.170 0.000 0.000 0.243 35 I C 1.673 177.829 176.117 0.064 0.000 1.080 35 I CA 1.323 62.653 61.300 0.050 0.000 1.339 35 I CB -0.404 37.621 38.000 0.042 0.000 1.039 35 I HN 0.208 nan 8.210 nan 0.000 0.409 36 N N 0.075 118.809 118.700 0.056 0.000 2.058 36 N HA -0.243 4.497 4.740 0.000 0.000 0.191 36 N C 1.824 177.371 175.510 0.062 0.000 1.037 36 N CA 1.549 54.632 53.050 0.055 0.000 0.848 36 N CB -0.817 37.696 38.487 0.044 0.000 1.021 36 N HN 0.461 nan 8.380 nan 0.000 0.422 37 H N -0.367 118.694 119.070 -0.015 0.000 2.387 37 H HA 0.018 4.574 4.556 0.000 0.000 0.299 37 H C 1.593 176.894 175.328 -0.045 0.000 1.099 37 H CA 1.056 57.089 56.048 -0.025 0.000 1.315 37 H CB -0.084 29.657 29.762 -0.035 0.000 1.380 37 H HN 0.035 nan 8.280 nan 0.000 0.513 38 L N 0.558 121.838 121.223 0.094 0.000 2.552 38 L HA 0.018 4.358 4.340 0.000 0.000 0.227 38 L C 2.092 178.895 176.870 -0.111 0.000 1.146 38 L CA 1.135 55.935 54.840 -0.067 0.000 0.858 38 L CB -0.338 41.650 42.059 -0.119 0.000 0.969 38 L HN 0.391 nan 8.230 nan 0.000 0.451 39 Q N -1.693 118.117 119.800 0.017 0.000 2.302 39 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 39 Q C 2.016 178.047 176.000 0.052 0.000 0.936 39 Q CA 0.968 56.830 55.803 0.098 0.000 0.886 39 Q CB -0.022 28.771 28.738 0.093 0.000 0.986 39 Q HN 0.499 nan 8.270 nan 0.000 0.487 40 G N -0.494 108.288 108.800 -0.030 0.000 2.404 40 G HA2 -0.323 3.637 3.960 0.000 0.000 0.215 40 G HA3 -0.323 3.637 3.960 0.000 0.000 0.215 40 G C 1.109 175.982 174.900 -0.045 0.000 1.174 40 G CA 1.092 46.153 45.100 -0.065 0.000 0.780 40 G HN 0.587 nan 8.290 nan 0.000 0.537 41 H N -0.574 118.404 119.070 -0.153 0.000 2.457 41 H HA 0.039 4.595 4.556 0.000 0.000 0.297 41 H C 1.817 177.151 175.328 0.009 0.000 1.092 41 H CA 1.283 57.269 56.048 -0.104 0.000 1.309 41 H CB -0.326 29.319 29.762 -0.196 0.000 1.382 41 H HN 0.429 nan 8.280 nan 0.000 0.535 42 F N -0.627 119.287 119.950 -0.060 0.000 2.754 42 F HA 0.208 4.735 4.527 0.000 0.000 0.297 42 F C 2.568 178.288 175.800 -0.132 0.000 1.122 42 F CA -0.061 57.872 58.000 -0.111 0.000 1.400 42 F CB 0.131 39.138 39.000 0.012 0.000 1.117 42 F HN 0.359 nan 8.300 nan 0.000 0.587 43 A N 0.130 122.974 122.820 0.041 0.000 1.877 43 A HA -0.187 4.133 4.320 0.000 0.000 0.216 43 A C 1.158 178.669 177.584 -0.122 0.000 1.186 43 A CA 1.008 53.025 52.037 -0.033 0.000 0.620 43 A CB -0.530 18.442 19.000 -0.047 0.000 0.822 43 A HN 0.359 nan 8.150 nan 0.000 0.443 44 E N -0.534 119.510 120.200 -0.261 0.000 2.345 44 E HA 0.297 4.647 4.350 0.000 0.000 0.259 44 E C -0.597 175.648 176.600 -0.592 0.000 1.117 44 E CA -0.359 55.742 56.400 -0.498 0.000 0.913 44 E CB 0.244 29.499 29.700 -0.741 0.000 1.057 44 E HN 0.654 nan 8.360 nan 0.000 0.432 45 H N 0.971 119.998 119.070 -0.072 0.000 2.097 45 H HA -0.180 4.376 4.556 0.000 0.000 0.304 45 H C -0.347 174.942 175.328 -0.064 0.000 0.833 45 H CA 1.136 57.144 56.048 -0.066 0.000 1.006 45 H CB -1.296 28.430 29.762 -0.060 0.000 1.562 45 H HN 0.490 nan 8.280 nan 0.000 0.290 46 K N 1.639 122.038 120.400 -0.002 0.000 2.444 46 K HA 0.027 4.347 4.320 0.000 0.000 0.193 46 K C 1.030 177.479 176.600 -0.252 0.000 1.024 46 K CA 0.677 56.898 56.287 -0.109 0.000 1.077 46 K CB 0.277 32.710 32.500 -0.112 0.000 0.833 46 K HN 0.357 nan 8.250 nan 0.000 0.517 47 K N 0.881 121.189 120.400 -0.153 0.000 2.426 47 K HA -0.031 4.289 4.320 0.000 0.000 0.193 47 K C 0.507 176.975 176.600 -0.219 0.000 1.028 47 K CA 0.396 56.547 56.287 -0.227 0.000 1.047 47 K CB 0.054 32.550 32.500 -0.007 0.000 0.821 47 K HN -0.003 nan 8.250 nan 0.000 0.513 48 D N 1.449 121.794 120.400 -0.090 0.000 2.662 48 D HA -0.079 4.561 4.640 0.000 0.000 0.228 48 D C 0.345 176.650 176.300 0.008 0.000 1.090 48 D CA 0.275 54.319 54.000 0.074 0.000 1.118 48 D CB -0.178 40.780 40.800 0.263 0.000 1.129 48 D HN 0.278 nan 8.370 nan 0.000 0.472 49 H N 0.956 120.072 119.070 0.077 0.000 2.421 49 H HA -0.117 4.439 4.556 0.000 0.000 0.298 49 H C 1.099 176.409 175.328 -0.030 0.000 1.087 49 H CA 1.146 57.174 56.048 -0.033 0.000 1.330 49 H CB 0.255 29.973 29.762 -0.074 0.000 1.388 49 H HN 0.570 nan 8.280 nan 0.000 0.526 50 H N 0.109 119.266 119.070 0.145 0.000 2.299 50 H HA -0.050 4.506 4.556 0.000 0.000 0.302 50 H C 2.554 177.963 175.328 0.135 0.000 1.078 50 H CA 1.534 57.651 56.048 0.115 0.000 1.323 50 H CB -0.061 29.758 29.762 0.094 0.000 1.381 50 H HN 0.103 nan 8.280 nan 0.000 0.498 51 S N 0.168 116.067 115.700 0.333 0.000 2.370 51 S HA -0.199 4.271 4.470 0.000 0.000 0.226 51 S C 2.052 176.915 174.600 0.437 0.000 1.033 51 S CA 1.265 59.683 58.200 0.364 0.000 1.011 51 S CB -0.166 63.325 63.200 0.484 0.000 0.852 51 S HN 0.355 nan 8.310 nan 0.000 0.457 52 R N 1.016 121.716 120.500 0.335 0.000 2.189 52 R HA 0.028 4.368 4.340 0.000 0.000 0.223 52 R C 2.432 178.789 176.300 0.096 0.000 1.092 52 R CA 0.825 56.984 56.100 0.097 0.000 0.989 52 R CB -0.074 29.930 30.300 -0.493 0.000 0.876 52 R HN 0.285 nan 8.270 nan 0.000 0.457 53 R N -0.499 120.052 120.500 0.085 0.000 2.066 53 R HA -0.064 4.277 4.340 0.000 0.000 0.232 53 R C 2.168 178.515 176.300 0.078 0.000 1.131 53 R CA 1.563 57.696 56.100 0.056 0.000 0.955 53 R CB -0.508 29.808 30.300 0.027 0.000 0.851 53 R HN 0.337 nan 8.270 nan 0.000 0.432 54 G N 1.370 110.233 108.800 0.105 0.000 2.442 54 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 54 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 54 G C 1.279 176.239 174.900 0.100 0.000 1.141 54 G CA 0.851 46.006 45.100 0.091 0.000 0.763 54 G HN 0.307 nan 8.290 nan 0.000 0.554 55 L N 0.568 121.887 121.223 0.161 0.000 1.976 55 L HA 0.034 4.374 4.340 0.000 0.000 0.209 55 L C 2.755 179.694 176.870 0.116 0.000 1.071 55 L CA 1.545 56.490 54.840 0.175 0.000 0.746 55 L CB -0.700 41.570 42.059 0.351 0.000 0.890 55 L HN 0.215 nan 8.230 nan 0.000 0.432 56 L N -0.567 120.715 121.223 0.098 0.000 2.089 56 L HA -0.302 4.038 4.340 0.000 0.000 0.213 56 L C 2.816 179.715 176.870 0.048 0.000 1.079 56 L CA 1.776 56.652 54.840 0.059 0.000 0.758 56 L CB -0.570 41.511 42.059 0.037 0.000 0.891 56 L HN 0.375 nan 8.230 nan 0.000 0.433 57 R N 0.134 120.664 120.500 0.050 0.000 2.070 57 R HA -0.175 4.165 4.340 0.000 0.000 0.233 57 R C 2.410 178.731 176.300 0.034 0.000 1.137 57 R CA 1.670 57.792 56.100 0.037 0.000 0.945 57 R CB -0.137 30.185 30.300 0.036 0.000 0.845 57 R HN 0.271 nan 8.270 nan 0.000 0.430 58 M N -0.267 119.357 119.600 0.040 0.000 2.086 58 M HA -0.153 4.327 4.480 0.000 0.000 0.261 58 M C 2.240 178.560 176.300 0.033 0.000 1.067 58 M CA 1.420 56.739 55.300 0.032 0.000 1.116 58 M CB -0.359 32.260 32.600 0.032 0.000 1.348 58 M HN 0.008 nan 8.290 nan 0.000 0.407 59 V N 0.255 120.195 119.914 0.044 0.000 2.380 59 V HA -0.279 3.841 4.120 0.000 0.000 0.251 59 V C 2.473 178.589 176.094 0.037 0.000 1.063 59 V CA 2.177 64.502 62.300 0.043 0.000 1.055 59 V CB -0.853 31.000 31.823 0.050 0.000 0.657 59 V HN 0.453 nan 8.190 nan 0.000 0.455 60 S N -1.318 114.402 115.700 0.034 0.000 2.357 60 S HA -0.177 4.293 4.470 0.000 0.000 0.221 60 S C 1.990 176.607 174.600 0.030 0.000 1.031 60 S CA 0.989 59.207 58.200 0.029 0.000 0.982 60 S CB -0.274 62.940 63.200 0.023 0.000 0.853 60 S HN 0.568 nan 8.310 nan 0.000 0.458 61 Q N 1.329 121.145 119.800 0.026 0.000 1.967 61 Q HA -0.204 4.136 4.340 0.000 0.000 0.210 61 Q C 2.275 178.296 176.000 0.035 0.000 1.005 61 Q CA 1.576 57.393 55.803 0.024 0.000 0.862 61 Q CB -0.733 28.016 28.738 0.018 0.000 0.939 61 Q HN 0.458 nan 8.270 nan 0.000 0.417 62 R N 0.368 120.887 120.500 0.032 0.000 2.140 62 R HA -0.241 4.099 4.340 0.000 0.000 0.250 62 R C 2.369 178.706 176.300 0.062 0.000 1.150 62 R CA 2.123 58.245 56.100 0.036 0.000 0.966 62 R CB -0.103 30.211 30.300 0.023 0.000 0.869 62 R HN 0.112 nan 8.270 nan 0.000 0.445 63 R N 0.485 121.021 120.500 0.060 0.000 2.062 63 R HA -0.055 4.286 4.340 0.000 0.000 0.229 63 R C 1.994 178.340 176.300 0.076 0.000 1.128 63 R CA 1.653 57.797 56.100 0.072 0.000 0.960 63 R CB 0.036 30.369 30.300 0.054 0.000 0.855 63 R HN 0.131 nan 8.270 nan 0.000 0.432 64 K N 0.227 120.663 120.400 0.060 0.000 2.097 64 K HA -0.129 4.192 4.320 0.000 0.000 0.206 64 K C 2.032 178.693 176.600 0.101 0.000 1.049 64 K CA 1.452 57.775 56.287 0.060 0.000 0.933 64 K CB -0.157 32.361 32.500 0.031 0.000 0.717 64 K HN 0.258 nan 8.250 nan 0.000 0.442 65 L N 0.868 122.154 121.223 0.106 0.000 2.217 65 L HA -0.118 4.222 4.340 0.000 0.000 0.211 65 L C 2.315 179.302 176.870 0.194 0.000 1.107 65 L CA 0.566 55.503 54.840 0.162 0.000 0.783 65 L CB -0.287 41.839 42.059 0.112 0.000 0.919 65 L HN 0.163 nan 8.230 nan 0.000 0.442 66 L N -0.360 120.963 121.223 0.166 0.000 1.993 66 L HA -0.191 4.149 4.340 0.000 0.000 0.206 66 L C 2.148 179.075 176.870 0.096 0.000 1.074 66 L CA 1.357 56.334 54.840 0.228 0.000 0.746 66 L CB -0.549 41.688 42.059 0.297 0.000 0.896 66 L HN 0.220 nan 8.230 nan 0.000 0.435 67 D N -0.936 119.491 120.400 0.045 0.000 2.239 67 D HA -0.271 4.369 4.640 0.000 0.000 0.202 67 D C 1.693 177.987 176.300 -0.010 0.000 0.993 67 D CA 1.373 55.347 54.000 -0.044 0.000 0.874 67 D CB -0.170 40.632 40.800 0.004 0.000 0.922 67 D HN 0.389 nan 8.370 nan 0.000 0.464 68 Y N 0.709 120.983 120.300 -0.043 0.000 2.201 68 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 68 Y C 1.937 177.825 175.900 -0.020 0.000 1.119 68 Y CA 0.653 58.737 58.100 -0.028 0.000 1.127 68 Y CB -0.512 37.945 38.460 -0.005 0.000 1.019 68 Y HN -0.080 nan 8.280 nan 0.000 0.514 69 L N 1.678 122.735 121.223 -0.278 0.000 2.189 69 L HA -0.234 4.106 4.340 0.000 0.000 0.214 69 L C 2.189 178.938 176.870 -0.202 0.000 1.097 69 L CA 2.357 57.018 54.840 -0.298 0.000 0.764 69 L CB -0.896 41.169 42.059 0.010 0.000 0.900 69 L HN 0.468 nan 8.230 nan 0.000 0.436 70 K N 0.209 120.461 120.400 -0.246 0.000 2.002 70 K HA -0.192 4.128 4.320 0.000 0.000 0.209 70 K C 2.071 178.537 176.600 -0.224 0.000 1.048 70 K CA 1.485 57.551 56.287 -0.367 0.000 0.930 70 K CB -0.106 31.981 32.500 -0.689 0.000 0.714 70 K HN 0.308 nan 8.250 nan 0.000 0.438 71 R N 0.236 120.614 120.500 -0.203 0.000 2.189 71 R HA -0.010 4.330 4.340 0.000 0.000 0.218 71 R C 2.277 178.488 176.300 -0.148 0.000 1.074 71 R CA 0.592 56.611 56.100 -0.134 0.000 0.991 71 R CB -0.008 30.249 30.300 -0.070 0.000 0.883 71 R HN 0.074 nan 8.270 nan 0.000 0.457 72 K N 0.527 120.773 120.400 -0.258 0.000 2.001 72 K HA -0.051 4.269 4.320 0.000 0.000 0.208 72 K C 0.366 176.893 176.600 -0.123 0.000 1.048 72 K CA 1.096 57.239 56.287 -0.241 0.000 0.932 72 K CB -0.000 32.252 32.500 -0.413 0.000 0.715 72 K HN 0.096 nan 8.250 nan 0.000 0.437 73 D N -0.746 119.596 120.400 -0.097 0.000 2.688 73 D HA 0.032 4.672 4.640 0.000 0.000 0.210 73 D C 0.870 177.173 176.300 0.005 0.000 1.333 73 D CA -0.148 53.830 54.000 -0.037 0.000 0.920 73 D CB 1.330 42.115 40.800 -0.026 0.000 1.554 73 D HN -0.280 nan 8.370 nan 0.000 0.579 74 V N 3.524 123.444 119.914 0.010 0.000 2.214 74 V HA -0.283 3.837 4.120 0.000 0.000 0.247 74 V C 2.708 178.849 176.094 0.078 0.000 1.051 74 V CA 2.750 65.078 62.300 0.046 0.000 1.003 74 V CB -0.940 30.900 31.823 0.028 0.000 0.635 74 V HN 0.757 nan 8.190 nan 0.000 0.447 75 A N -0.500 122.347 122.820 0.045 0.000 1.997 75 A HA -0.289 4.031 4.320 0.000 0.000 0.221 75 A C 2.336 179.946 177.584 0.043 0.000 1.172 75 A CA 2.242 54.302 52.037 0.038 0.000 0.645 75 A CB -0.590 18.422 19.000 0.020 0.000 0.813 75 A HN 0.575 nan 8.150 nan 0.000 0.454 76 R N -2.548 117.982 120.500 0.050 0.000 2.062 76 R HA -0.099 4.241 4.340 0.000 0.000 0.229 76 R C 2.213 178.562 176.300 0.081 0.000 1.128 76 R CA 1.615 57.746 56.100 0.052 0.000 0.960 76 R CB -0.492 29.831 30.300 0.037 0.000 0.855 76 R HN 0.702 nan 8.270 nan 0.000 0.432 77 Y N 1.931 122.222 120.300 -0.014 0.000 2.133 77 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 77 Y C 2.685 178.590 175.900 0.009 0.000 1.134 77 Y CA 2.086 60.182 58.100 -0.006 0.000 1.133 77 Y CB -0.681 37.768 38.460 -0.019 0.000 0.987 77 Y HN 0.140 nan 8.280 nan 0.000 0.502 78 T N -1.485 113.110 114.554 0.069 0.000 2.699 78 T HA -0.328 4.022 4.350 0.000 0.000 0.268 78 T C 1.823 176.475 174.700 -0.081 0.000 1.036 78 T CA 2.047 64.135 62.100 -0.019 0.000 1.147 78 T CB -0.660 68.242 68.868 0.058 0.000 0.862 78 T HN 0.569 nan 8.240 nan 0.000 0.446 79 Q N -0.102 119.673 119.800 -0.041 0.000 2.230 79 Q HA 0.184 4.524 4.340 0.000 0.000 0.202 79 Q C 2.282 178.259 176.000 -0.038 0.000 0.963 79 Q CA 0.667 56.452 55.803 -0.031 0.000 0.866 79 Q CB -0.167 28.566 28.738 -0.008 0.000 0.931 79 Q HN 0.600 nan 8.270 nan 0.000 0.452 80 L N 0.621 121.796 121.223 -0.079 0.000 2.023 80 L HA -0.145 4.195 4.340 0.000 0.000 0.205 80 L C 2.289 179.100 176.870 -0.098 0.000 1.073 80 L CA 0.985 55.795 54.840 -0.050 0.000 0.745 80 L CB -0.246 41.757 42.059 -0.093 0.000 0.900 80 L HN 0.320 nan 8.230 nan 0.000 0.435 81 I N -1.520 118.890 120.570 -0.268 0.000 2.226 81 I HA -0.280 3.890 4.170 0.000 0.000 0.245 81 I C 2.302 178.363 176.117 -0.094 0.000 1.100 81 I CA 1.834 63.000 61.300 -0.222 0.000 1.374 81 I CB -0.974 36.826 38.000 -0.333 0.000 1.057 81 I HN 0.410 nan 8.210 nan 0.000 0.413 82 E N 2.035 122.188 120.200 -0.078 0.000 2.153 82 E HA -0.273 4.077 4.350 0.000 0.000 0.194 82 E C 2.270 178.868 176.600 -0.003 0.000 0.988 82 E CA 1.080 57.460 56.400 -0.033 0.000 0.811 82 E CB -0.363 29.320 29.700 -0.028 0.000 0.746 82 E HN 0.573 nan 8.360 nan 0.000 0.466 83 R N 0.202 120.715 120.500 0.021 0.000 2.388 83 R HA 0.228 4.568 4.340 0.000 0.000 0.247 83 R C 1.032 177.426 176.300 0.157 0.000 0.931 83 R CA -0.069 56.072 56.100 0.069 0.000 1.082 83 R CB 0.302 30.632 30.300 0.050 0.000 1.135 83 R HN 0.280 nan 8.270 nan 0.000 0.525 84 L N -1.161 120.115 121.223 0.088 0.000 3.086 84 L HA 0.288 4.628 4.340 0.000 0.000 0.274 84 L C 0.722 177.605 176.870 0.022 0.000 1.184 84 L CA 0.316 55.195 54.840 0.065 0.000 1.002 84 L CB 1.126 43.185 42.059 -0.001 0.000 1.383 84 L HN 0.406 nan 8.230 nan 0.000 0.582 85 G N 1.698 110.506 108.800 0.014 0.000 2.258 85 G HA2 -0.289 3.671 3.960 0.000 0.000 0.274 85 G HA3 -0.289 3.671 3.960 0.000 0.000 0.274 85 G C 0.235 175.133 174.900 -0.002 0.000 1.021 85 G CA 0.690 45.794 45.100 0.006 0.000 0.798 85 G HN 0.281 nan 8.290 nan 0.000 0.507 86 L N -2.447 118.764 121.223 -0.019 0.000 2.635 86 L HA 0.804 5.144 4.340 0.000 0.000 0.250 86 L C 1.306 178.166 176.870 -0.017 0.000 1.117 86 L CA -1.445 53.383 54.840 -0.020 0.000 0.834 86 L CB 0.627 42.664 42.059 -0.037 0.000 1.544 86 L HN 0.149 nan 8.230 nan 0.000 0.511 87 R N 1.271 121.776 120.500 0.008 0.000 2.650 87 R HA -0.114 4.226 4.340 0.000 0.000 0.315 87 R C -0.719 175.602 176.300 0.034 0.000 0.986 87 R CA -0.006 56.118 56.100 0.041 0.000 0.744 87 R CB -0.993 29.330 30.300 0.037 0.000 2.072 87 R HN 0.472 nan 8.270 nan 0.000 0.477 88 R N 0.000 120.521 120.500 0.035 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.117 56.100 0.028 0.000 0.921 88 R CB 0.000 30.316 30.300 0.027 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535