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 1qb5_1_D DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 A N 0.687 123.503 122.820 -0.007 0.000 2.511 2 A HA 0.558 4.877 4.320 -0.000 0.000 0.242 2 A C 1.272 178.898 177.584 0.070 0.000 1.069 2 A CA 0.710 52.753 52.037 0.010 0.000 0.763 2 A CB -0.265 18.817 19.000 0.136 0.000 1.001 2 A HN 2.211 nan 8.150 nan 0.000 0.498 3 S N 1.825 117.576 115.700 0.084 0.000 2.576 3 S HA 0.075 4.545 4.470 -0.000 0.000 0.272 3 S C 0.950 175.661 174.600 0.185 0.000 1.352 3 S CA 0.285 58.564 58.200 0.131 0.000 1.021 3 S CB 0.627 63.920 63.200 0.155 0.000 0.887 3 S HN 0.778 nan 8.310 nan 0.000 0.542 4 Q N 0.389 120.282 119.800 0.154 0.000 2.135 4 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 4 Q C 1.563 177.665 176.000 0.171 0.000 0.981 4 Q CA 1.845 57.731 55.803 0.137 0.000 0.856 4 Q CB -0.653 28.151 28.738 0.110 0.000 0.902 4 Q HN 0.847 nan 8.270 nan 0.000 0.425 5 F N -0.601 119.395 119.950 0.077 0.000 2.126 5 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 5 F C 1.797 177.653 175.800 0.092 0.000 1.096 5 F CA 1.535 59.579 58.000 0.072 0.000 1.255 5 F CB -0.462 38.583 39.000 0.074 0.000 0.997 5 F HN 0.231 nan 8.300 nan 0.000 0.479 6 F N 1.087 121.054 119.950 0.029 0.000 2.163 6 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 6 F C 2.326 178.078 175.800 -0.081 0.000 1.094 6 F CA 1.586 59.562 58.000 -0.041 0.000 1.290 6 F CB -0.463 38.573 39.000 0.060 0.000 1.017 6 F HN -0.228 nan 8.300 nan 0.000 0.483 7 K N 0.221 120.692 120.400 0.118 0.000 2.009 7 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 7 K C 1.697 178.235 176.600 -0.102 0.000 1.049 7 K CA 1.889 58.190 56.287 0.023 0.000 0.929 7 K CB -0.602 31.941 32.500 0.071 0.000 0.714 7 K HN 0.278 nan 8.250 nan 0.000 0.440 8 D N 0.745 121.077 120.400 -0.114 0.000 2.149 8 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 8 D C 1.602 177.763 176.300 -0.233 0.000 0.990 8 D CA 1.018 54.930 54.000 -0.146 0.000 0.839 8 D CB -0.373 40.351 40.800 -0.127 0.000 0.948 8 D HN 0.155 nan 8.370 nan 0.000 0.460 9 N N -0.216 118.259 118.700 -0.375 0.000 2.270 9 N HA -0.086 4.653 4.740 -0.000 0.000 0.181 9 N C 1.758 177.071 175.510 -0.329 0.000 1.016 9 N CA 0.296 53.105 53.050 -0.401 0.000 0.870 9 N CB -0.574 37.575 38.487 -0.564 0.000 0.979 9 N HN 0.216 nan 8.380 nan 0.000 0.431 10 c N 1.100 119.483 118.600 -0.361 0.000 2.467 10 c HA 0.137 4.707 4.570 -0.000 0.000 0.279 10 c C 2.166 176.174 174.090 -0.137 0.000 1.347 10 c CA 0.150 56.325 56.329 -0.257 0.000 1.748 10 c CB -1.132 41.205 42.510 -0.287 0.000 1.977 10 c HN 0.353 nan 8.230 nan 0.000 0.501 11 N N 1.194 119.818 118.700 -0.127 0.000 2.205 11 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 11 N C 1.513 176.976 175.510 -0.080 0.000 1.015 11 N CA 1.046 54.049 53.050 -0.079 0.000 0.862 11 N CB -0.442 38.004 38.487 -0.068 0.000 0.986 11 N HN 0.634 nan 8.380 nan 0.000 0.429 12 R N 0.501 120.935 120.500 -0.110 0.000 2.356 12 R HA 0.091 4.431 4.340 -0.000 0.000 0.234 12 R C 0.590 176.827 176.300 -0.104 0.000 0.929 12 R CA 0.186 56.225 56.100 -0.101 0.000 1.084 12 R CB 0.002 30.232 30.300 -0.116 0.000 1.105 12 R HN 0.288 nan 8.270 nan 0.000 0.515 13 T N -3.710 110.784 114.554 -0.100 0.000 2.870 13 T HA 0.137 4.487 4.350 -0.000 0.000 0.277 13 T C 0.853 175.515 174.700 -0.063 0.000 1.000 13 T CA -0.590 61.448 62.100 -0.103 0.000 0.982 13 T CB 1.968 70.773 68.868 -0.105 0.000 1.249 13 T HN -0.152 nan 8.240 nan 0.000 0.589 14 T N -0.685 113.827 114.554 -0.070 0.000 3.145 14 T HA 0.562 4.911 4.350 -0.000 0.000 0.255 14 T C 0.620 175.378 174.700 0.097 0.000 1.039 14 T CA 0.040 62.130 62.100 -0.016 0.000 0.928 14 T CB -1.131 67.703 68.868 -0.058 0.000 1.029 14 T HN 0.864 nan 8.240 nan 0.000 0.554 15 A N 1.023 123.942 122.820 0.165 0.000 2.336 15 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 15 A C 0.377 178.076 177.584 0.192 0.000 1.266 15 A CA -0.481 51.766 52.037 0.351 0.000 0.891 15 A CB 0.529 19.829 19.000 0.501 0.000 1.366 15 A HN 0.520 nan 8.150 nan 0.000 0.507 16 S N -1.144 114.664 115.700 0.180 0.000 2.513 16 S HA 0.562 5.032 4.470 -0.000 0.000 0.299 16 S C -0.988 173.680 174.600 0.113 0.000 1.087 16 S CA -0.527 57.747 58.200 0.124 0.000 1.012 16 S CB 1.015 64.289 63.200 0.123 0.000 1.044 16 S HN 0.888 nan 8.310 nan 0.000 0.485 17 L N 4.638 125.916 121.223 0.092 0.000 2.281 17 L HA 0.574 4.913 4.340 -0.000 0.000 0.285 17 L C -1.027 175.908 176.870 0.109 0.000 1.074 17 L CA 0.018 54.922 54.840 0.107 0.000 0.817 17 L CB 1.050 43.163 42.059 0.091 0.000 1.168 17 L HN 0.627 nan 8.230 nan 0.000 0.434 18 V N 5.166 125.142 119.914 0.103 0.000 2.350 18 V HA 0.461 4.581 4.120 -0.000 0.000 0.285 18 V C -0.023 176.079 176.094 0.015 0.000 1.014 18 V CA -0.767 61.570 62.300 0.061 0.000 0.831 18 V CB 1.239 33.081 31.823 0.033 0.000 1.000 18 V HN 0.707 nan 8.190 nan 0.000 0.433 19 E N 2.511 122.723 120.200 0.020 0.000 2.212 19 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 19 E C 0.862 177.445 176.600 -0.028 0.000 0.956 19 E CA -0.110 56.285 56.400 -0.009 0.000 0.825 19 E CB 1.801 31.510 29.700 0.015 0.000 1.167 19 E HN 1.008 nan 8.360 nan 0.000 0.400 20 G N 1.307 110.075 108.800 -0.054 0.000 2.273 20 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 20 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 20 G C 0.072 174.943 174.900 -0.047 0.000 1.047 20 G CA 0.219 45.289 45.100 -0.049 0.000 0.869 20 G HN 0.293 nan 8.290 nan 0.000 0.502 21 V N -0.331 119.535 119.914 -0.080 0.000 2.530 21 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 21 V C 0.611 176.663 176.094 -0.070 0.000 1.048 21 V CA -0.209 62.044 62.300 -0.077 0.000 0.997 21 V CB 1.543 33.260 31.823 -0.178 0.000 0.987 21 V HN 0.420 nan 8.190 nan 0.000 0.477 22 E N 4.216 124.401 120.200 -0.024 0.000 2.115 22 E HA 0.491 4.841 4.350 -0.000 0.000 0.282 22 E C -0.869 175.734 176.600 0.004 0.000 0.987 22 E CA -0.147 56.243 56.400 -0.016 0.000 0.797 22 E CB 1.142 30.842 29.700 0.000 0.000 1.086 22 E HN 0.539 nan 8.360 nan 0.000 0.397 23 L N 2.833 124.049 121.223 -0.012 0.000 2.275 23 L HA 0.324 4.664 4.340 -0.000 0.000 0.288 23 L C 1.097 177.988 176.870 0.034 0.000 1.046 23 L CA -0.199 54.654 54.840 0.022 0.000 0.805 23 L CB 1.485 43.540 42.059 -0.007 0.000 1.193 23 L HN 0.601 nan 8.230 nan 0.000 0.426 24 T N 1.376 115.970 114.554 0.066 0.000 2.975 24 T HA 0.237 4.587 4.350 -0.000 0.000 0.257 24 T C 0.343 175.090 174.700 0.077 0.000 1.003 24 T CA 0.230 62.364 62.100 0.057 0.000 0.932 24 T CB 0.194 69.093 68.868 0.051 0.000 1.087 24 T HN 0.477 nan 8.240 nan 0.000 0.512 25 K N 0.621 121.088 120.400 0.112 0.000 2.469 25 K HA 0.532 4.852 4.320 -0.000 0.000 0.254 25 K C -2.190 174.547 176.600 0.229 0.000 0.939 25 K CA -0.846 55.523 56.287 0.137 0.000 0.812 25 K CB 2.208 34.769 32.500 0.102 0.000 1.301 25 K HN 0.049 nan 8.250 nan 0.000 0.433 26 Y N 2.805 123.141 120.300 0.059 0.000 2.361 26 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 26 Y C -1.418 174.529 175.900 0.077 0.000 0.965 26 Y CA -1.224 56.917 58.100 0.069 0.000 1.091 26 Y CB 0.934 39.421 38.460 0.046 0.000 1.182 26 Y HN 0.485 nan 8.280 nan 0.000 0.450 27 I N 4.385 124.845 120.570 -0.182 0.000 2.545 27 I HA 0.425 4.594 4.170 -0.000 0.000 0.292 27 I C -0.640 175.344 176.117 -0.221 0.000 1.040 27 I CA -0.807 60.420 61.300 -0.122 0.000 1.068 27 I CB 2.165 40.199 38.000 0.058 0.000 1.251 27 I HN 0.522 nan 8.210 nan 0.000 0.424 28 S N 4.209 119.810 115.700 -0.165 0.000 2.502 28 S HA 0.524 4.994 4.470 -0.000 0.000 0.304 28 S C -1.467 173.125 174.600 -0.014 0.000 1.097 28 S CA -0.469 57.664 58.200 -0.112 0.000 1.045 28 S CB 1.223 64.336 63.200 -0.145 0.000 1.019 28 S HN 0.637 nan 8.310 nan 0.000 0.481 29 D N 3.157 123.580 120.400 0.037 0.000 2.964 29 D HA 0.360 5.000 4.640 -0.000 0.000 0.234 29 D C 0.348 176.675 176.300 0.044 0.000 1.223 29 D CA -0.558 53.475 54.000 0.055 0.000 0.889 29 D CB 1.359 42.227 40.800 0.113 0.000 1.609 29 D HN 0.584 nan 8.370 nan 0.000 0.523 30 I N -0.127 120.458 120.570 0.025 0.000 4.081 30 I HA 0.394 4.564 4.170 -0.000 0.000 0.333 30 I C -0.023 176.106 176.117 0.021 0.000 1.413 30 I CA -0.665 60.647 61.300 0.020 0.000 1.110 30 I CB -0.187 37.819 38.000 0.010 0.000 1.082 30 I HN -0.020 nan 8.210 nan 0.000 0.402 31 N N 2.654 121.368 118.700 0.022 0.000 2.479 31 N HA 0.027 4.767 4.740 -0.000 0.000 0.257 31 N C 0.974 176.498 175.510 0.023 0.000 1.232 31 N CA 0.164 53.224 53.050 0.017 0.000 0.920 31 N CB 0.436 38.929 38.487 0.010 0.000 1.105 31 N HN 0.311 nan 8.380 nan 0.000 0.444 32 N N 1.939 120.649 118.700 0.017 0.000 2.036 32 N HA -0.288 4.452 4.740 -0.000 0.000 0.199 32 N C 0.429 175.954 175.510 0.024 0.000 1.036 32 N CA 1.735 54.796 53.050 0.018 0.000 0.870 32 N CB -0.005 38.490 38.487 0.012 0.000 1.055 32 N HN 0.500 nan 8.380 nan 0.000 0.436 33 N N -1.884 116.830 118.700 0.023 0.000 2.205 33 N HA 0.063 4.803 4.740 -0.000 0.000 0.201 33 N C 0.069 175.606 175.510 0.046 0.000 1.128 33 N CA 0.267 53.334 53.050 0.029 0.000 0.867 33 N CB 0.896 39.394 38.487 0.018 0.000 0.996 33 N HN 0.320 nan 8.380 nan 0.000 0.503 34 T N -2.752 111.834 114.554 0.053 0.000 3.044 34 T HA 0.028 4.378 4.350 -0.000 0.000 0.260 34 T C 0.096 174.906 174.700 0.183 0.000 1.019 34 T CA -0.638 61.515 62.100 0.088 0.000 0.921 34 T CB -0.239 68.633 68.868 0.005 0.000 1.053 34 T HN 0.067 nan 8.240 nan 0.000 0.533 35 D N 1.539 122.010 120.400 0.119 0.000 2.533 35 D HA 0.400 5.040 4.640 -0.000 0.000 0.236 35 D C 0.565 176.920 176.300 0.092 0.000 1.137 35 D CA 0.729 54.789 54.000 0.099 0.000 0.867 35 D CB 0.582 41.410 40.800 0.047 0.000 1.170 35 D HN 0.600 nan 8.370 nan 0.000 0.474 36 G N 0.972 109.797 108.800 0.041 0.000 2.356 36 G HA2 0.292 4.252 3.960 -0.000 0.000 0.300 36 G HA3 0.292 4.252 3.960 -0.000 0.000 0.300 36 G C -1.207 173.534 174.900 -0.265 0.000 1.331 36 G CA -0.937 44.053 45.100 -0.183 0.000 0.905 36 G HN 0.403 nan 8.290 nan 0.000 0.587 37 M N 0.328 119.665 119.600 -0.438 0.000 2.268 37 M HA 0.622 5.102 4.480 -0.000 0.000 0.344 37 M C -1.255 174.751 176.300 -0.491 0.000 1.106 37 M CA -0.656 54.444 55.300 -0.333 0.000 1.010 37 M CB 0.827 33.325 32.600 -0.170 0.000 1.649 37 M HN 0.544 nan 8.290 nan 0.000 0.443 38 Y N 0.930 121.215 120.300 -0.026 0.000 2.553 38 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 38 Y C 0.067 176.050 175.900 0.138 0.000 1.019 38 Y CA -1.314 56.822 58.100 0.060 0.000 1.032 38 Y CB 1.667 40.145 38.460 0.029 0.000 1.284 38 Y HN 0.512 nan 8.280 nan 0.000 0.466 39 V N -0.629 119.511 119.914 0.377 0.000 2.864 39 V HA 0.937 5.056 4.120 -0.000 0.000 0.314 39 V C -1.112 175.195 176.094 0.356 0.000 1.073 39 V CA -1.053 61.455 62.300 0.347 0.000 0.956 39 V CB 1.578 33.568 31.823 0.279 0.000 1.023 39 V HN 0.514 nan 8.190 nan 0.000 0.435 40 V N 2.737 122.815 119.914 0.273 0.000 2.540 40 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 40 V C 0.475 176.712 176.094 0.239 0.000 1.035 40 V CA 0.025 62.468 62.300 0.238 0.000 0.873 40 V CB 1.675 33.573 31.823 0.125 0.000 0.992 40 V HN 1.272 nan 8.190 nan 0.000 0.428 41 S N 2.311 118.200 115.700 0.314 0.000 2.669 41 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 41 S C 1.425 176.108 174.600 0.138 0.000 1.225 41 S CA 0.133 58.480 58.200 0.244 0.000 0.991 41 S CB 1.361 64.778 63.200 0.363 0.000 0.987 41 S HN 1.142 nan 8.310 nan 0.000 0.552 42 S N -0.144 115.615 115.700 0.098 0.000 2.469 42 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 42 S C 1.341 175.974 174.600 0.056 0.000 0.998 42 S CA 1.131 59.368 58.200 0.063 0.000 0.957 42 S CB -1.341 61.886 63.200 0.045 0.000 0.764 42 S HN 1.074 nan 8.310 nan 0.000 0.514 43 T N -3.483 111.114 114.554 0.072 0.000 3.174 43 T HA 0.612 4.962 4.350 -0.000 0.000 0.269 43 T C 1.285 176.008 174.700 0.038 0.000 1.017 43 T CA 0.231 62.362 62.100 0.052 0.000 0.899 43 T CB 0.159 69.061 68.868 0.057 0.000 1.077 43 T HN 1.071 nan 8.240 nan 0.000 0.552 44 G N 0.459 109.285 108.800 0.043 0.000 2.175 44 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.244 44 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.244 44 G C 0.441 175.309 174.900 -0.053 0.000 0.982 44 G CA -0.368 44.733 45.100 0.001 0.000 0.641 44 G HN 1.027 nan 8.290 nan 0.000 0.527 45 G N -0.821 107.946 108.800 -0.055 0.000 2.467 45 G HA2 0.607 4.567 3.960 -0.000 0.000 0.257 45 G HA3 0.607 4.567 3.960 -0.000 0.000 0.257 45 G C -0.189 174.473 174.900 -0.397 0.000 1.227 45 G CA 0.292 45.175 45.100 -0.361 0.000 0.835 45 G HN 1.030 nan 8.290 nan 0.000 0.556 46 V N 2.245 121.797 119.914 -0.603 0.000 2.540 46 V HA 0.542 4.662 4.120 -0.000 0.000 0.302 46 V C -0.668 175.184 176.094 -0.402 0.000 1.035 46 V CA -0.796 61.337 62.300 -0.277 0.000 0.873 46 V CB 1.629 33.354 31.823 -0.164 0.000 0.992 46 V HN 0.744 nan 8.190 nan 0.000 0.428 47 W N 2.971 124.318 121.300 0.079 0.000 2.819 47 W HA 0.591 5.251 4.660 -0.000 0.000 0.337 47 W C -0.091 176.489 176.519 0.101 0.000 1.077 47 W CA -0.924 56.449 57.345 0.047 0.000 1.226 47 W CB 2.469 31.921 29.460 -0.013 0.000 1.419 47 W HN 0.447 nan 8.180 nan 0.000 0.502 48 R N 2.212 122.850 120.500 0.230 0.000 2.349 48 R HA 0.477 4.817 4.340 -0.000 0.000 0.299 48 R C -0.258 176.018 176.300 -0.040 0.000 1.027 48 R CA -0.360 55.725 56.100 -0.025 0.000 0.958 48 R CB 0.717 30.958 30.300 -0.097 0.000 1.047 48 R HN 0.466 nan 8.270 nan 0.000 0.468 49 I N 3.092 123.599 120.570 -0.105 0.000 2.416 49 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 49 I C 0.444 176.524 176.117 -0.061 0.000 1.051 49 I CA -0.188 61.083 61.300 -0.047 0.000 1.375 49 I CB 1.637 39.637 38.000 -0.001 0.000 1.407 49 I HN 0.633 nan 8.210 nan 0.000 0.516 50 S N 6.196 121.888 115.700 -0.015 0.000 2.568 50 S HA 0.208 4.678 4.470 -0.000 0.000 0.282 50 S C 0.055 174.663 174.600 0.014 0.000 1.338 50 S CA -0.316 57.897 58.200 0.022 0.000 1.045 50 S CB 0.412 63.669 63.200 0.096 0.000 0.873 50 S HN 0.610 nan 8.310 nan 0.000 0.516 51 R N 0.302 120.810 120.500 0.015 0.000 2.854 51 R HA 0.885 5.225 4.340 -0.000 0.000 0.271 51 R C -1.332 174.983 176.300 0.025 0.000 0.994 51 R CA -1.161 54.947 56.100 0.012 0.000 0.945 51 R CB 1.656 31.953 30.300 -0.006 0.000 1.194 51 R HN 0.551 nan 8.270 nan 0.000 0.476 52 A N 1.280 124.115 122.820 0.024 0.000 2.517 52 A HA 0.373 4.693 4.320 -0.000 0.000 0.297 52 A C -0.324 177.277 177.584 0.028 0.000 1.050 52 A CA -0.848 51.204 52.037 0.026 0.000 0.694 52 A CB 1.981 20.994 19.000 0.022 0.000 1.277 52 A HN 0.837 nan 8.150 nan 0.000 0.400 53 K N 1.062 121.480 120.400 0.030 0.000 2.137 53 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 53 K C -0.155 176.475 176.600 0.051 0.000 1.052 53 K CA 1.515 57.823 56.287 0.036 0.000 0.961 53 K CB 0.218 32.737 32.500 0.031 0.000 0.741 53 K HN 0.694 nan 8.250 nan 0.000 0.452 54 D N -0.197 120.234 120.400 0.051 0.000 2.193 54 D HA 0.029 4.669 4.640 -0.000 0.000 0.249 54 D C -0.878 175.479 176.300 0.094 0.000 1.034 54 D CA -0.508 53.538 54.000 0.077 0.000 0.902 54 D CB 0.669 41.505 40.800 0.061 0.000 1.182 54 D HN 0.084 nan 8.370 nan 0.000 0.436 55 Y N 2.973 123.281 120.300 0.013 0.000 2.497 55 Y HA 0.122 4.672 4.550 -0.000 0.000 0.334 55 Y C -1.142 174.765 175.900 0.013 0.000 1.199 55 Y CA -0.780 57.329 58.100 0.014 0.000 1.425 55 Y CB 0.906 39.373 38.460 0.012 0.000 1.291 55 Y HN 0.243 nan 8.280 nan 0.000 0.562 56 P HA 0.096 nan 4.420 nan 0.000 0.267 56 P C 0.037 177.098 177.300 -0.397 0.000 1.289 56 P CA 0.426 62.892 63.100 -1.055 0.000 0.866 56 P CB 0.560 31.647 31.700 -1.022 0.000 1.309 57 D N 0.768 121.057 120.400 -0.185 0.000 2.312 57 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 57 D C 1.706 177.983 176.300 -0.039 0.000 0.964 57 D CA 0.781 54.729 54.000 -0.086 0.000 0.877 57 D CB -0.614 40.164 40.800 -0.038 0.000 0.924 57 D HN 0.503 nan 8.370 nan 0.000 0.515 58 N N -0.141 118.548 118.700 -0.019 0.000 2.205 58 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 58 N C 1.565 177.088 175.510 0.022 0.000 1.015 58 N CA 0.814 53.878 53.050 0.024 0.000 0.862 58 N CB -0.152 38.372 38.487 0.062 0.000 0.986 58 N HN -0.041 nan 8.380 nan 0.000 0.429 59 V N 0.617 120.529 119.914 -0.004 0.000 2.323 59 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 59 V C 2.423 178.518 176.094 0.002 0.000 1.041 59 V CA 1.474 63.781 62.300 0.011 0.000 1.025 59 V CB -0.474 31.348 31.823 -0.002 0.000 0.656 59 V HN 0.249 nan 8.190 nan 0.000 0.451 60 M N 0.812 120.400 119.600 -0.021 0.000 2.117 60 M HA -0.147 4.332 4.480 -0.000 0.000 0.262 60 M C 2.315 178.627 176.300 0.020 0.000 1.065 60 M CA 2.429 57.730 55.300 0.001 0.000 1.114 60 M CB -0.939 31.659 32.600 -0.003 0.000 1.361 60 M HN 0.626 nan 8.290 nan 0.000 0.408 61 T N -2.548 112.018 114.554 0.020 0.000 2.904 61 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 61 T C 1.948 176.667 174.700 0.032 0.000 1.059 61 T CA 1.027 63.145 62.100 0.030 0.000 1.137 61 T CB -0.785 68.101 68.868 0.029 0.000 0.879 61 T HN 0.312 nan 8.240 nan 0.000 0.467 62 A N 2.111 124.949 122.820 0.030 0.000 1.902 62 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 62 A C 2.451 180.053 177.584 0.029 0.000 1.181 62 A CA 1.454 53.512 52.037 0.035 0.000 0.623 62 A CB -0.547 18.474 19.000 0.036 0.000 0.818 62 A HN 0.426 nan 8.150 nan 0.000 0.443 63 E N -0.378 119.836 120.200 0.023 0.000 2.150 63 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 63 E C 2.022 178.627 176.600 0.009 0.000 0.985 63 E CA 1.111 57.520 56.400 0.015 0.000 0.814 63 E CB -0.427 29.283 29.700 0.016 0.000 0.752 63 E HN 0.734 nan 8.360 nan 0.000 0.466 64 M N 0.014 119.625 119.600 0.020 0.000 2.117 64 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 64 M C 2.263 178.570 176.300 0.012 0.000 1.065 64 M CA 1.347 56.657 55.300 0.015 0.000 1.114 64 M CB -0.168 32.450 32.600 0.029 0.000 1.361 64 M HN -0.023 nan 8.290 nan 0.000 0.408 65 R N 0.232 120.756 120.500 0.041 0.000 2.096 65 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 65 R C 2.100 178.393 176.300 -0.011 0.000 1.127 65 R CA 1.166 57.315 56.100 0.080 0.000 0.968 65 R CB -0.300 30.080 30.300 0.134 0.000 0.861 65 R HN 0.415 nan 8.270 nan 0.000 0.440 66 K N 0.494 120.884 120.400 -0.017 0.000 2.097 66 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 66 K C 2.091 178.634 176.600 -0.094 0.000 1.050 66 K CA 1.110 57.366 56.287 -0.051 0.000 0.938 66 K CB -0.072 32.414 32.500 -0.023 0.000 0.718 66 K HN 0.156 nan 8.250 nan 0.000 0.442 67 I N 1.029 121.551 120.570 -0.079 0.000 2.252 67 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 67 I C 2.534 178.564 176.117 -0.144 0.000 1.102 67 I CA 0.945 62.188 61.300 -0.095 0.000 1.385 67 I CB -0.384 37.572 38.000 -0.073 0.000 1.064 67 I HN 0.123 nan 8.210 nan 0.000 0.414 68 A N 0.690 123.413 122.820 -0.162 0.000 1.865 68 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 68 A C 2.370 179.702 177.584 -0.419 0.000 1.191 68 A CA 2.287 54.187 52.037 -0.229 0.000 0.623 68 A CB -0.726 18.188 19.000 -0.145 0.000 0.826 68 A HN 0.446 nan 8.150 nan 0.000 0.444 69 M N -0.123 119.115 119.600 -0.603 0.000 2.117 69 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 69 M C 2.126 178.249 176.300 -0.295 0.000 1.065 69 M CA 1.924 56.840 55.300 -0.640 0.000 1.114 69 M CB -0.272 32.027 32.600 -0.502 0.000 1.361 69 M HN 0.371 nan 8.290 nan 0.000 0.408 70 A N 0.020 122.718 122.820 -0.203 0.000 1.933 70 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 70 A C 2.339 179.853 177.584 -0.116 0.000 1.175 70 A CA 1.824 53.784 52.037 -0.128 0.000 0.628 70 A CB -1.302 17.639 19.000 -0.098 0.000 0.814 70 A HN 0.670 nan 8.150 nan 0.000 0.444 71 A N -0.522 122.218 122.820 -0.132 0.000 1.898 71 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 71 A C 2.228 179.759 177.584 -0.088 0.000 1.181 71 A CA 1.725 53.698 52.037 -0.106 0.000 0.620 71 A CB -0.906 18.025 19.000 -0.115 0.000 0.819 71 A HN 0.369 nan 8.150 nan 0.000 0.442 72 V N 0.128 119.976 119.914 -0.109 0.000 2.261 72 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 72 V C 2.560 178.626 176.094 -0.047 0.000 1.047 72 V CA 2.085 64.345 62.300 -0.066 0.000 1.015 72 V CB -0.817 30.964 31.823 -0.070 0.000 0.642 72 V HN 0.565 nan 8.190 nan 0.000 0.446 73 L N 0.724 121.909 121.223 -0.063 0.000 2.141 73 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 73 L C 2.317 179.168 176.870 -0.033 0.000 1.094 73 L CA 1.758 56.576 54.840 -0.038 0.000 0.763 73 L CB -0.469 41.565 42.059 -0.042 0.000 0.908 73 L HN 0.548 nan 8.230 nan 0.000 0.437 74 S N -1.633 114.041 115.700 -0.043 0.000 2.539 74 S HA 0.247 4.717 4.470 -0.000 0.000 0.221 74 S C 1.496 176.076 174.600 -0.033 0.000 0.987 74 S CA 0.289 58.467 58.200 -0.036 0.000 0.929 74 S CB 0.837 64.013 63.200 -0.041 0.000 0.832 74 S HN 0.459 nan 8.310 nan 0.000 0.492 75 G N 1.492 110.271 108.800 -0.035 0.000 2.162 75 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 75 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 75 G C 0.036 174.913 174.900 -0.038 0.000 0.976 75 G CA 0.517 45.600 45.100 -0.030 0.000 0.655 75 G HN 0.536 nan 8.290 nan 0.000 0.533 76 M N 0.177 119.748 119.600 -0.049 0.000 2.238 76 M HA 0.383 4.863 4.480 -0.000 0.000 0.347 76 M C 1.158 177.417 176.300 -0.069 0.000 1.173 76 M CA -0.026 55.241 55.300 -0.056 0.000 1.147 76 M CB 0.613 33.176 32.600 -0.061 0.000 1.547 76 M HN 0.214 nan 8.290 nan 0.000 0.455 77 R N 0.794 121.251 120.500 -0.071 0.000 2.560 77 R HA 0.551 4.890 4.340 -0.000 0.000 0.270 77 R C -0.803 175.425 176.300 -0.120 0.000 1.074 77 R CA -0.420 55.628 56.100 -0.086 0.000 1.140 77 R CB 0.923 31.179 30.300 -0.073 0.000 1.073 77 R HN 0.602 nan 8.270 nan 0.000 0.527 78 V N -1.020 118.805 119.914 -0.147 0.000 2.914 78 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 78 V C -0.850 175.108 176.094 -0.227 0.000 1.084 78 V CA -1.112 61.069 62.300 -0.198 0.000 0.963 78 V CB 2.311 34.011 31.823 -0.206 0.000 1.025 78 V HN 0.774 nan 8.190 nan 0.000 0.432 79 N N 3.308 121.822 118.700 -0.309 0.000 2.399 79 N HA 0.805 5.545 4.740 -0.000 0.000 0.295 79 N C -0.837 174.523 175.510 -0.250 0.000 1.048 79 N CA -0.631 52.232 53.050 -0.311 0.000 0.886 79 N CB 1.952 40.147 38.487 -0.487 0.000 1.185 79 N HN 0.715 nan 8.380 nan 0.000 0.487 80 M N 0.863 120.451 119.600 -0.022 0.000 2.530 80 M HA 0.407 4.886 4.480 -0.000 0.000 0.307 80 M C -1.269 175.182 176.300 0.252 0.000 1.161 80 M CA -0.787 54.558 55.300 0.076 0.000 0.903 80 M CB 2.440 34.874 32.600 -0.277 0.000 1.711 80 M HN 0.523 nan 8.290 nan 0.000 0.451 81 c N 2.965 121.705 118.600 0.233 0.000 2.264 81 c HA 0.930 5.500 4.570 -0.000 0.000 0.322 81 c C -0.357 173.795 174.090 0.103 0.000 1.210 81 c CA -0.038 56.356 56.329 0.109 0.000 1.539 81 c CB -0.904 41.573 42.510 -0.055 0.000 2.167 81 c HN 0.873 nan 8.230 nan 0.000 0.463 82 A N 4.286 127.142 122.820 0.060 0.000 2.566 82 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 82 A C -0.200 177.278 177.584 -0.178 0.000 1.112 82 A CA -0.311 51.621 52.037 -0.174 0.000 0.707 82 A CB 1.118 20.127 19.000 0.015 0.000 1.302 82 A HN 0.740 nan 8.150 nan 0.000 0.409 83 S N 1.220 116.570 115.700 -0.584 0.000 2.558 83 S HA 0.339 4.809 4.470 -0.000 0.000 0.288 83 S C -1.558 173.048 174.600 0.010 0.000 1.318 83 S CA 0.018 58.108 58.200 -0.182 0.000 1.056 83 S CB 0.490 63.552 63.200 -0.230 0.000 0.853 83 S HN 0.555 nan 8.310 nan 0.000 0.505 84 P HA 0.350 nan 4.420 nan 0.000 0.282 84 P C -0.128 177.187 177.300 0.025 0.000 1.327 84 P CA 0.037 63.175 63.100 0.063 0.000 0.949 84 P CB 0.520 32.271 31.700 0.085 0.000 1.445 85 A N -1.272 121.556 122.820 0.014 0.000 2.671 85 A HA 0.482 4.802 4.320 -0.000 0.000 0.265 85 A C 0.652 178.227 177.584 -0.016 0.000 1.148 85 A CA 0.090 52.129 52.037 0.003 0.000 0.977 85 A CB 0.068 19.082 19.000 0.024 0.000 1.242 85 A HN 0.057 nan 8.150 nan 0.000 0.591 86 S N -0.692 114.988 115.700 -0.034 0.000 2.786 86 S HA 0.785 5.254 4.470 -0.000 0.000 0.307 86 S C -0.129 174.415 174.600 -0.093 0.000 1.121 86 S CA -0.583 57.590 58.200 -0.044 0.000 0.975 86 S CB 1.586 64.772 63.200 -0.024 0.000 1.220 86 S HN 0.157 nan 8.310 nan 0.000 0.550 87 S N 1.863 117.512 115.700 -0.085 0.000 2.706 87 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 87 S C -2.685 171.870 174.600 -0.075 0.000 1.163 87 S CA -0.999 57.130 58.200 -0.118 0.000 1.042 87 S CB 0.598 63.725 63.200 -0.121 0.000 1.079 87 S HN 0.516 nan 8.310 nan 0.000 0.474 88 P HA 0.400 nan 4.420 nan 0.000 0.274 88 P C -0.538 176.694 177.300 -0.113 0.000 1.237 88 P CA -0.595 62.448 63.100 -0.096 0.000 0.793 88 P CB 0.408 32.147 31.700 0.065 0.000 0.977 89 N N -0.834 117.726 118.700 -0.233 0.000 2.513 89 N HA 0.349 5.089 4.740 -0.000 0.000 0.274 89 N C -0.808 174.672 175.510 -0.050 0.000 1.189 89 N CA -0.685 52.269 53.050 -0.160 0.000 0.975 89 N CB 0.624 38.993 38.487 -0.197 0.000 1.157 89 N HN 0.071 nan 8.380 nan 0.000 0.465 90 V N 2.023 121.815 119.914 -0.204 0.000 2.532 90 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 90 V C 0.158 175.916 176.094 -0.559 0.000 1.041 90 V CA -0.715 61.399 62.300 -0.310 0.000 0.926 90 V CB 1.244 32.866 31.823 -0.336 0.000 0.992 90 V HN 0.505 nan 8.190 nan 0.000 0.457 91 I N 3.360 123.733 120.570 -0.328 0.000 2.342 91 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 91 I C 0.215 176.190 176.117 -0.237 0.000 1.010 91 I CA -0.072 61.060 61.300 -0.280 0.000 1.308 91 I CB 1.190 39.120 38.000 -0.116 0.000 1.400 91 I HN 0.715 nan 8.210 nan 0.000 0.488 92 W N 4.871 126.196 121.300 0.042 0.000 2.993 92 W HA 0.486 5.146 4.660 -0.000 0.000 0.290 92 W C 0.481 177.007 176.519 0.011 0.000 1.203 92 W CA -0.239 57.115 57.345 0.015 0.000 1.582 92 W CB 0.222 29.678 29.460 -0.006 0.000 1.033 92 W HN 0.486 nan 8.180 nan 0.000 0.594 93 A N 0.482 123.433 122.820 0.218 0.000 2.589 93 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 93 A C -1.732 176.040 177.584 0.312 0.000 1.062 93 A CA -0.491 51.679 52.037 0.222 0.000 0.686 93 A CB 1.722 20.795 19.000 0.122 0.000 1.282 93 A HN 0.042 nan 8.150 nan 0.000 0.404 94 I N 0.364 121.117 120.570 0.305 0.000 2.656 94 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 94 I C -0.994 175.100 176.117 -0.037 0.000 1.144 94 I CA -0.202 61.161 61.300 0.105 0.000 1.038 94 I CB 1.971 39.964 38.000 -0.012 0.000 1.244 94 I HN 0.839 nan 8.210 nan 0.000 0.420 95 E N 7.815 127.781 120.200 -0.390 0.000 2.191 95 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 95 E C -1.828 174.588 176.600 -0.307 0.000 0.881 95 E CA -0.715 55.409 56.400 -0.460 0.000 0.757 95 E CB 1.863 30.978 29.700 -0.976 0.000 1.147 95 E HN 0.586 nan 8.360 nan 0.000 0.414 96 L N 5.276 126.386 121.223 -0.188 0.000 2.290 96 L HA 0.326 4.665 4.340 -0.000 0.000 0.284 96 L C -0.527 176.265 176.870 -0.131 0.000 1.078 96 L CA -0.030 54.724 54.840 -0.144 0.000 0.815 96 L CB 0.782 42.780 42.059 -0.103 0.000 1.162 96 L HN 0.745 nan 8.230 nan 0.000 0.435 97 E N 3.988 124.115 120.200 -0.122 0.000 2.210 97 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 97 E C -0.564 175.992 176.600 -0.073 0.000 0.883 97 E CA -0.659 55.681 56.400 -0.099 0.000 0.761 97 E CB 1.944 31.579 29.700 -0.108 0.000 1.156 97 E HN 0.623 nan 8.360 nan 0.000 0.412 98 A N 4.031 126.815 122.820 -0.059 0.000 1.887 98 A HA 0.004 4.324 4.320 -0.000 0.000 0.212 98 A C 1.079 178.639 177.584 -0.040 0.000 1.198 98 A CA 0.484 52.493 52.037 -0.046 0.000 0.628 98 A CB -0.298 18.678 19.000 -0.039 0.000 0.847 98 A HN 0.781 nan 8.150 nan 0.000 0.449 99 E N 0.000 120.177 120.200 -0.039 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 99 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440