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 2g5h_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKVTREEVEH IANLARLQIS PEETEEMANT LESILDFAKQ NDSADTEGVE DATA SEQUENCE PTYHVLDLQN VLREDKAIKG IPQELALKNA KETEDGQFKV PTIMNEEDA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.014 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 K N 1.085 121.493 120.400 0.012 0.000 5.349 3 K HA -0.004 4.316 4.320 0.000 0.000 0.360 3 K C -0.891 175.718 176.600 0.015 0.000 0.960 3 K CA 0.329 56.623 56.287 0.012 0.000 1.134 3 K CB -1.579 30.927 32.500 0.009 0.000 1.782 3 K HN 0.717 nan 8.250 nan 0.000 0.408 4 V N 2.124 122.047 119.914 0.016 0.000 2.509 4 V HA 0.193 4.313 4.120 0.000 0.000 0.289 4 V C 0.407 176.513 176.094 0.019 0.000 1.026 4 V CA -0.350 61.962 62.300 0.020 0.000 0.872 4 V CB 1.942 33.779 31.823 0.022 0.000 1.017 4 V HN 0.678 nan 8.190 nan 0.000 0.436 5 T N 1.648 116.214 114.554 0.020 0.000 2.902 5 T HA 0.419 4.769 4.350 0.000 0.000 0.280 5 T C 1.265 175.978 174.700 0.022 0.000 0.992 5 T CA -0.494 61.616 62.100 0.017 0.000 1.015 5 T CB 1.523 70.399 68.868 0.013 0.000 1.044 5 T HN 0.466 nan 8.240 nan 0.000 0.520 6 R N 0.450 120.961 120.500 0.018 0.000 2.112 6 R HA -0.199 4.141 4.340 0.000 0.000 0.242 6 R C 2.362 178.679 176.300 0.028 0.000 1.137 6 R CA 2.368 58.480 56.100 0.019 0.000 0.944 6 R CB -0.503 29.805 30.300 0.015 0.000 0.857 6 R HN 0.790 nan 8.270 nan 0.000 0.435 7 E N 0.107 120.322 120.200 0.026 0.000 2.070 7 E HA -0.216 4.135 4.350 0.000 0.000 0.197 7 E C 1.973 178.610 176.600 0.062 0.000 1.004 7 E CA 1.303 57.722 56.400 0.032 0.000 0.805 7 E CB -0.105 29.602 29.700 0.013 0.000 0.744 7 E HN 0.244 nan 8.360 nan 0.000 0.451 8 E N 0.132 120.369 120.200 0.061 0.000 2.106 8 E HA -0.109 4.241 4.350 0.000 0.000 0.192 8 E C 2.169 178.826 176.600 0.095 0.000 0.984 8 E CA 0.624 57.084 56.400 0.101 0.000 0.806 8 E CB 0.013 29.757 29.700 0.073 0.000 0.750 8 E HN 0.124 nan 8.360 nan 0.000 0.458 9 V N 1.194 121.141 119.914 0.056 0.000 2.407 9 V HA -0.239 3.881 4.120 0.000 0.000 0.248 9 V C 1.951 178.065 176.094 0.034 0.000 1.055 9 V CA 1.906 64.228 62.300 0.036 0.000 1.049 9 V CB -0.381 31.457 31.823 0.025 0.000 0.662 9 V HN 0.231 nan 8.190 nan 0.000 0.455 10 E N -1.350 118.880 120.200 0.049 0.000 2.299 10 E HA -0.132 4.218 4.350 0.000 0.000 0.193 10 E C 2.115 178.757 176.600 0.071 0.000 0.998 10 E CA 0.528 56.955 56.400 0.046 0.000 0.851 10 E CB -0.132 29.594 29.700 0.043 0.000 0.795 10 E HN 0.728 nan 8.360 nan 0.000 0.492 11 H N 0.416 119.487 119.070 0.002 0.000 2.436 11 H HA 0.025 4.581 4.556 -0.000 0.000 0.294 11 H C 1.945 177.274 175.328 0.002 0.000 1.048 11 H CA 0.805 56.853 56.048 0.002 0.000 1.353 11 H CB 0.303 30.066 29.762 0.002 0.000 1.414 11 H HN 0.137 nan 8.280 nan 0.000 0.536 12 I N 0.881 121.362 120.570 -0.147 0.000 2.233 12 I HA -0.162 4.008 4.170 0.000 0.000 0.243 12 I C 2.993 179.033 176.117 -0.128 0.000 1.093 12 I CA 0.837 62.025 61.300 -0.187 0.000 1.380 12 I CB -0.385 37.573 38.000 -0.071 0.000 1.067 12 I HN 0.241 nan 8.210 nan 0.000 0.413 13 A N 0.833 123.614 122.820 -0.064 0.000 1.948 13 A HA -0.271 4.050 4.320 0.000 0.000 0.220 13 A C 2.159 179.712 177.584 -0.052 0.000 1.177 13 A CA 2.083 54.095 52.037 -0.042 0.000 0.636 13 A CB -0.808 18.181 19.000 -0.017 0.000 0.815 13 A HN 0.456 nan 8.150 nan 0.000 0.449 14 N N -0.127 118.536 118.700 -0.062 0.000 2.142 14 N HA -0.046 4.694 4.740 0.000 0.000 0.186 14 N C 1.705 177.166 175.510 -0.082 0.000 1.023 14 N CA 1.218 54.236 53.050 -0.052 0.000 0.852 14 N CB -0.247 38.230 38.487 -0.017 0.000 0.998 14 N HN 0.517 nan 8.380 nan 0.000 0.424 15 L N 0.431 121.558 121.223 -0.161 0.000 2.265 15 L HA -0.080 4.260 4.340 0.000 0.000 0.215 15 L C 1.906 178.722 176.870 -0.091 0.000 1.117 15 L CA 0.835 55.586 54.840 -0.150 0.000 0.782 15 L CB -0.185 41.730 42.059 -0.239 0.000 0.914 15 L HN 0.127 nan 8.230 nan 0.000 0.441 16 A N -1.577 121.196 122.820 -0.080 0.000 2.308 16 A HA 0.095 4.415 4.320 0.000 0.000 0.217 16 A C 0.627 178.188 177.584 -0.039 0.000 1.216 16 A CA -0.308 51.698 52.037 -0.053 0.000 0.864 16 A CB 0.160 19.132 19.000 -0.047 0.000 0.902 16 A HN 0.291 nan 8.150 nan 0.000 0.499 17 R N -1.163 119.314 120.500 -0.037 0.000 3.267 17 R HA -0.148 4.192 4.340 0.000 0.000 0.254 17 R C -1.042 175.245 176.300 -0.022 0.000 0.993 17 R CA 0.612 56.696 56.100 -0.026 0.000 0.670 17 R CB -2.809 27.477 30.300 -0.024 0.000 1.125 17 R HN 0.533 nan 8.270 nan 0.000 0.434 18 L N 0.280 121.490 121.223 -0.021 0.000 2.362 18 L HA 0.366 4.706 4.340 0.000 0.000 0.275 18 L C 0.827 177.691 176.870 -0.012 0.000 0.998 18 L CA -0.529 54.301 54.840 -0.016 0.000 0.820 18 L CB 2.245 44.294 42.059 -0.017 0.000 1.270 18 L HN 0.114 nan 8.230 nan 0.000 0.415 19 Q N 3.951 123.746 119.800 -0.008 0.000 2.288 19 Q HA 0.538 4.878 4.340 0.000 0.000 0.254 19 Q C -1.208 174.790 176.000 -0.003 0.000 0.932 19 Q CA -0.151 55.650 55.803 -0.005 0.000 0.902 19 Q CB 2.029 30.765 28.738 -0.003 0.000 1.203 19 Q HN 0.613 nan 8.270 nan 0.000 0.415 20 I N 1.343 121.912 120.570 -0.001 0.000 2.802 20 I HA 0.418 4.588 4.170 0.000 0.000 0.298 20 I C -1.228 174.890 176.117 0.002 0.000 1.176 20 I CA -0.546 60.754 61.300 0.000 0.000 1.025 20 I CB 2.376 40.377 38.000 0.000 0.000 1.243 20 I HN 0.715 nan 8.210 nan 0.000 0.424 21 S N 4.534 120.236 115.700 0.002 0.000 2.509 21 S HA 0.550 5.020 4.470 0.000 0.000 0.297 21 S C -2.317 172.285 174.600 0.004 0.000 1.118 21 S CA -1.442 56.760 58.200 0.003 0.000 1.074 21 S CB 1.503 64.704 63.200 0.002 0.000 1.038 21 S HN 0.526 nan 8.310 nan 0.000 0.498 22 P HA -0.101 nan 4.420 nan 0.000 0.231 22 P C 0.639 177.942 177.300 0.004 0.000 1.154 22 P CA 0.983 64.087 63.100 0.005 0.000 0.762 22 P CB -0.146 31.557 31.700 0.006 0.000 0.790 23 E N -1.543 118.659 120.200 0.003 0.000 2.481 23 E HA 0.021 4.371 4.350 0.000 0.000 0.198 23 E C 1.403 178.004 176.600 0.002 0.000 1.027 23 E CA 0.495 56.896 56.400 0.002 0.000 0.900 23 E CB -0.333 29.368 29.700 0.002 0.000 0.993 23 E HN 0.134 nan 8.360 nan 0.000 0.482 24 E N -0.262 119.939 120.200 0.002 0.000 2.399 24 E HA 0.081 4.431 4.350 0.000 0.000 0.205 24 E C 1.102 177.704 176.600 0.003 0.000 0.906 24 E CA 0.718 57.119 56.400 0.002 0.000 0.998 24 E CB 0.452 30.152 29.700 0.001 0.000 1.002 24 E HN 0.217 nan 8.360 nan 0.000 0.501 25 T N 1.391 115.948 114.554 0.005 0.000 2.614 25 T HA -0.164 4.186 4.350 0.000 0.000 0.263 25 T C 1.515 176.219 174.700 0.008 0.000 1.055 25 T CA 1.082 63.186 62.100 0.008 0.000 1.162 25 T CB -0.225 68.649 68.868 0.009 0.000 0.863 25 T HN 0.041 nan 8.240 nan 0.000 0.414 26 E N 1.059 121.263 120.200 0.007 0.000 2.048 26 E HA -0.214 4.136 4.350 0.000 0.000 0.202 26 E C 2.220 178.823 176.600 0.006 0.000 1.021 26 E CA 1.403 57.807 56.400 0.006 0.000 0.825 26 E CB -0.519 29.184 29.700 0.005 0.000 0.756 26 E HN 0.650 nan 8.360 nan 0.000 0.454 27 E N -0.278 119.925 120.200 0.004 0.000 2.130 27 E HA -0.227 4.123 4.350 0.000 0.000 0.196 27 E C 1.979 178.581 176.600 0.003 0.000 0.998 27 E CA 1.405 57.806 56.400 0.002 0.000 0.806 27 E CB -0.048 29.652 29.700 0.000 0.000 0.738 27 E HN 0.054 nan 8.360 nan 0.000 0.459 28 M N 0.194 119.797 119.600 0.005 0.000 2.288 28 M HA 0.072 4.552 4.480 0.000 0.000 0.266 28 M C 1.863 178.169 176.300 0.010 0.000 1.072 28 M CA 1.391 56.695 55.300 0.006 0.000 1.132 28 M CB -0.156 32.447 32.600 0.006 0.000 1.386 28 M HN 0.159 nan 8.290 nan 0.000 0.432 29 A N 0.642 123.468 122.820 0.011 0.000 1.883 29 A HA -0.194 4.126 4.320 0.000 0.000 0.217 29 A C 1.971 179.564 177.584 0.014 0.000 1.186 29 A CA 2.089 54.134 52.037 0.014 0.000 0.624 29 A CB -0.992 18.016 19.000 0.013 0.000 0.822 29 A HN 0.630 nan 8.150 nan 0.000 0.444 30 N N 0.055 118.761 118.700 0.011 0.000 2.084 30 N HA -0.158 4.582 4.740 0.000 0.000 0.190 30 N C 2.048 177.565 175.510 0.012 0.000 1.030 30 N CA 2.389 55.445 53.050 0.011 0.000 0.849 30 N CB -1.150 37.341 38.487 0.006 0.000 1.012 30 N HN 0.722 nan 8.380 nan 0.000 0.423 31 T N 1.098 115.657 114.554 0.009 0.000 2.607 31 T HA -0.130 4.220 4.350 0.000 0.000 0.267 31 T C 2.063 176.775 174.700 0.019 0.000 1.049 31 T CA 0.751 62.855 62.100 0.008 0.000 1.162 31 T CB -0.635 68.235 68.868 0.003 0.000 0.863 31 T HN -0.032 nan 8.240 nan 0.000 0.424 32 L N 1.612 122.848 121.223 0.022 0.000 1.971 32 L HA -0.128 4.212 4.340 0.000 0.000 0.215 32 L C 2.814 179.708 176.870 0.039 0.000 1.072 32 L CA 2.306 57.165 54.840 0.031 0.000 0.758 32 L CB -1.442 40.633 42.059 0.026 0.000 0.889 32 L HN 0.530 nan 8.230 nan 0.000 0.433 33 E N -0.812 119.407 120.200 0.032 0.000 2.086 33 E HA -0.251 4.099 4.350 0.000 0.000 0.200 33 E C 2.171 178.798 176.600 0.045 0.000 1.012 33 E CA 2.026 58.447 56.400 0.034 0.000 0.812 33 E CB 0.107 29.822 29.700 0.025 0.000 0.743 33 E HN 0.402 nan 8.360 nan 0.000 0.453 34 S N -0.028 115.697 115.700 0.041 0.000 2.383 34 S HA -0.097 4.373 4.470 0.000 0.000 0.227 34 S C 1.921 176.578 174.600 0.095 0.000 1.026 34 S CA 0.743 58.973 58.200 0.050 0.000 0.981 34 S CB -0.113 63.098 63.200 0.019 0.000 0.818 34 S HN 0.260 nan 8.310 nan 0.000 0.472 35 I N 1.182 121.809 120.570 0.095 0.000 2.252 35 I HA -0.156 4.014 4.170 0.000 0.000 0.245 35 I C 1.930 178.170 176.117 0.205 0.000 1.102 35 I CA 0.994 62.398 61.300 0.173 0.000 1.385 35 I CB -0.180 37.891 38.000 0.118 0.000 1.064 35 I HN 0.247 nan 8.210 nan 0.000 0.414 36 L N -0.227 121.062 121.223 0.111 0.000 2.056 36 L HA -0.253 4.087 4.340 0.000 0.000 0.207 36 L C 2.297 179.205 176.870 0.063 0.000 1.078 36 L CA 1.353 56.233 54.840 0.068 0.000 0.749 36 L CB -0.716 41.369 42.059 0.043 0.000 0.901 36 L HN 0.326 nan 8.230 nan 0.000 0.433 37 D N -0.086 120.364 120.400 0.084 0.000 2.149 37 D HA -0.243 4.397 4.640 0.000 0.000 0.198 37 D C 2.051 178.418 176.300 0.111 0.000 0.990 37 D CA 1.255 55.301 54.000 0.076 0.000 0.839 37 D CB 0.142 40.987 40.800 0.076 0.000 0.948 37 D HN 0.232 nan 8.370 nan 0.000 0.460 38 F N 1.714 121.663 119.950 -0.001 0.000 2.102 38 F HA -0.076 4.451 4.527 0.000 0.000 0.298 38 F C 2.140 177.939 175.800 -0.002 0.000 1.105 38 F CA 1.599 59.598 58.000 -0.001 0.000 1.239 38 F CB -0.656 38.343 39.000 -0.002 0.000 0.991 38 F HN -0.065 nan 8.300 nan 0.000 0.474 39 A N 0.822 123.531 122.820 -0.185 0.000 1.933 39 A HA -0.167 4.153 4.320 0.000 0.000 0.218 39 A C 2.177 179.644 177.584 -0.195 0.000 1.175 39 A CA 1.434 53.303 52.037 -0.280 0.000 0.628 39 A CB -0.681 18.258 19.000 -0.103 0.000 0.814 39 A HN 0.321 nan 8.150 nan 0.000 0.444 40 K N 0.150 120.492 120.400 -0.098 0.000 2.362 40 K HA -0.212 4.108 4.320 0.000 0.000 0.202 40 K C 1.857 178.408 176.600 -0.082 0.000 1.045 40 K CA 1.356 57.604 56.287 -0.065 0.000 0.936 40 K CB -0.375 32.111 32.500 -0.025 0.000 0.747 40 K HN 0.711 nan 8.250 nan 0.000 0.467 41 Q N 0.413 120.137 119.800 -0.126 0.000 2.197 41 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 41 Q C 1.515 177.454 176.000 -0.102 0.000 0.984 41 Q CA 0.974 56.711 55.803 -0.111 0.000 0.869 41 Q CB -0.147 28.499 28.738 -0.154 0.000 0.906 41 Q HN 0.325 nan 8.270 nan 0.000 0.426 42 N N 0.937 119.564 118.700 -0.123 0.000 2.364 42 N HA -0.124 4.616 4.740 0.000 0.000 0.183 42 N C 0.871 176.343 175.510 -0.063 0.000 1.022 42 N CA 0.917 53.910 53.050 -0.094 0.000 0.883 42 N CB -0.136 38.292 38.487 -0.099 0.000 0.965 42 N HN 0.264 nan 8.380 nan 0.000 0.438 43 D N -0.067 120.299 120.400 -0.055 0.000 2.351 43 D HA -0.014 4.626 4.640 0.000 0.000 0.216 43 D C 0.888 177.169 176.300 -0.031 0.000 0.968 43 D CA 0.579 54.556 54.000 -0.038 0.000 0.899 43 D CB 0.032 40.813 40.800 -0.031 0.000 0.907 43 D HN 0.121 nan 8.370 nan 0.000 0.514 44 S N -0.096 115.584 115.700 -0.034 0.000 2.593 44 S HA 0.193 4.663 4.470 0.000 0.000 0.217 44 S C 0.797 175.381 174.600 -0.026 0.000 0.966 44 S CA -0.325 57.860 58.200 -0.026 0.000 0.914 44 S CB 0.492 63.678 63.200 -0.024 0.000 0.776 44 S HN 0.247 nan 8.310 nan 0.000 0.523 45 A N 1.754 124.555 122.820 -0.032 0.000 2.290 45 A HA 0.481 4.801 4.320 0.000 0.000 0.310 45 A C -0.492 177.076 177.584 -0.028 0.000 1.202 45 A CA -0.585 51.434 52.037 -0.031 0.000 0.837 45 A CB 0.394 19.370 19.000 -0.039 0.000 1.139 45 A HN 0.141 nan 8.150 nan 0.000 0.509 46 D N 2.215 122.601 120.400 -0.024 0.000 2.352 46 D HA 0.286 4.926 4.640 0.000 0.000 0.245 46 D C 1.155 177.441 176.300 -0.024 0.000 1.224 46 D CA 0.709 54.697 54.000 -0.021 0.000 0.879 46 D CB 0.624 41.413 40.800 -0.017 0.000 1.057 46 D HN 0.465 nan 8.370 nan 0.000 0.491 47 T N 0.268 114.808 114.554 -0.025 0.000 3.085 47 T HA 0.115 4.465 4.350 0.000 0.000 0.264 47 T C 0.692 175.378 174.700 -0.024 0.000 1.019 47 T CA -0.597 61.486 62.100 -0.028 0.000 0.910 47 T CB -0.208 68.639 68.868 -0.034 0.000 1.059 47 T HN 0.404 nan 8.240 nan 0.000 0.542 48 E N 1.530 121.719 120.200 -0.019 0.000 2.729 48 E HA 0.224 4.574 4.350 0.000 0.000 0.246 48 E C 1.300 177.891 176.600 -0.015 0.000 0.984 48 E CA 1.059 57.450 56.400 -0.015 0.000 0.951 48 E CB -0.613 29.080 29.700 -0.012 0.000 0.914 48 E HN 0.663 nan 8.360 nan 0.000 0.509 49 G N 2.918 111.710 108.800 -0.014 0.000 2.162 49 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 49 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 49 G C 0.135 175.023 174.900 -0.019 0.000 0.976 49 G CA 0.221 45.312 45.100 -0.013 0.000 0.655 49 G HN 0.607 nan 8.290 nan 0.000 0.533 50 V N 0.985 120.882 119.914 -0.027 0.000 2.465 50 V HA 0.576 4.696 4.120 0.000 0.000 0.279 50 V C 0.233 176.297 176.094 -0.051 0.000 1.045 50 V CA -0.901 61.376 62.300 -0.037 0.000 0.938 50 V CB 1.450 33.247 31.823 -0.042 0.000 0.986 50 V HN 0.268 nan 8.190 nan 0.000 0.467 51 E N 6.605 126.770 120.200 -0.058 0.000 2.354 51 E HA 0.355 4.705 4.350 0.000 0.000 0.269 51 E C -2.237 174.267 176.600 -0.159 0.000 1.036 51 E CA -1.803 54.546 56.400 -0.085 0.000 0.876 51 E CB 0.798 30.461 29.700 -0.062 0.000 1.009 51 E HN 0.604 nan 8.360 nan 0.000 0.416 52 P HA 0.091 nan 4.420 nan 0.000 0.271 52 P C -0.690 176.263 177.300 -0.577 0.000 1.216 52 P CA 0.020 62.860 63.100 -0.433 0.000 0.771 52 P CB 0.479 31.823 31.700 -0.595 0.000 0.864 53 T N 3.350 117.672 114.554 -0.388 0.000 2.747 53 T HA 0.162 4.512 4.350 0.000 0.000 0.301 53 T C 0.313 174.855 174.700 -0.264 0.000 0.952 53 T CA 0.220 62.162 62.100 -0.262 0.000 0.983 53 T CB -0.108 68.687 68.868 -0.121 0.000 0.930 53 T HN 0.269 nan 8.240 nan 0.000 0.494 54 Y N 1.255 121.546 120.300 -0.014 0.000 2.389 54 Y HA 0.203 4.753 4.550 -0.000 0.000 0.292 54 Y C 0.925 176.591 175.900 -0.390 0.000 1.117 54 Y CA -0.011 57.999 58.100 -0.151 0.000 1.195 54 Y CB 0.156 38.584 38.460 -0.053 0.000 1.076 54 Y HN 0.611 nan 8.280 nan 0.000 0.548 55 H N -1.536 117.618 119.070 0.139 0.000 2.667 55 H HA 0.355 4.912 4.556 0.000 0.000 0.353 55 H C 0.765 176.115 175.328 0.037 0.000 1.072 55 H CA -0.671 55.423 56.048 0.078 0.000 1.214 55 H CB 1.979 31.786 29.762 0.075 0.000 1.600 55 H HN -0.111 nan 8.280 nan 0.000 0.527 56 V N 0.756 120.736 119.914 0.111 0.000 2.649 56 V HA 0.149 4.269 4.120 0.000 0.000 0.248 56 V C 0.809 176.943 176.094 0.066 0.000 1.054 56 V CA 0.577 62.915 62.300 0.063 0.000 1.073 56 V CB -0.127 31.716 31.823 0.033 0.000 0.699 56 V HN 0.455 nan 8.190 nan 0.000 0.463 57 L N 1.880 123.153 121.223 0.085 0.000 2.276 57 L HA 0.427 4.767 4.340 0.000 0.000 0.286 57 L C -0.504 176.399 176.870 0.056 0.000 1.061 57 L CA -0.365 54.510 54.840 0.059 0.000 0.807 57 L CB 1.274 43.364 42.059 0.052 0.000 1.177 57 L HN 0.267 nan 8.230 nan 0.000 0.429 58 D N 4.606 125.025 120.400 0.031 0.000 2.994 58 D HA 0.222 4.862 4.640 0.000 0.000 0.240 58 D C 0.009 176.307 176.300 -0.002 0.000 1.195 58 D CA -0.182 53.827 54.000 0.015 0.000 0.957 58 D CB 0.104 40.912 40.800 0.013 0.000 1.105 58 D HN 0.114 nan 8.370 nan 0.000 0.477 59 L N 0.423 121.639 121.223 -0.011 0.000 2.567 59 L HA 0.476 4.816 4.340 0.000 0.000 0.238 59 L C 0.376 177.222 176.870 -0.041 0.000 1.168 59 L CA -0.211 54.617 54.840 -0.020 0.000 0.817 59 L CB 0.317 42.367 42.059 -0.015 0.000 1.409 59 L HN 0.128 nan 8.230 nan 0.000 0.502 60 Q N -0.225 119.553 119.800 -0.037 0.000 2.479 60 Q HA 0.257 4.597 4.340 0.000 0.000 0.276 60 Q C -1.207 174.773 176.000 -0.034 0.000 0.989 60 Q CA -0.959 54.818 55.803 -0.044 0.000 0.864 60 Q CB 1.577 30.296 28.738 -0.032 0.000 1.444 60 Q HN 0.572 nan 8.270 nan 0.000 0.388 61 N N 0.165 118.843 118.700 -0.037 0.000 2.691 61 N HA -0.155 4.585 4.740 0.000 0.000 0.277 61 N C -1.121 174.377 175.510 -0.020 0.000 1.029 61 N CA 0.621 53.655 53.050 -0.027 0.000 0.798 61 N CB -0.876 37.599 38.487 -0.020 0.000 0.922 61 N HN 0.239 nan 8.380 nan 0.000 0.562 62 V N 2.713 122.615 119.914 -0.020 0.000 2.320 62 V HA 0.283 4.403 4.120 0.000 0.000 0.265 62 V C 0.458 176.546 176.094 -0.009 0.000 1.048 62 V CA -0.432 61.861 62.300 -0.012 0.000 0.865 62 V CB 1.079 32.897 31.823 -0.009 0.000 1.043 62 V HN 0.230 nan 8.190 nan 0.000 0.474 63 L N 4.530 125.748 121.223 -0.007 0.000 2.319 63 L HA 0.669 5.009 4.340 0.000 0.000 0.267 63 L C 0.030 176.898 176.870 -0.003 0.000 1.011 63 L CA -0.690 54.147 54.840 -0.006 0.000 0.818 63 L CB 1.959 44.014 42.059 -0.007 0.000 1.316 63 L HN 0.569 nan 8.230 nan 0.000 0.432 64 R N 0.821 121.320 120.500 -0.002 0.000 2.445 64 R HA 0.332 4.672 4.340 0.000 0.000 0.308 64 R C -0.566 175.734 176.300 -0.001 0.000 0.961 64 R CA -0.637 55.462 56.100 -0.000 0.000 0.862 64 R CB 1.509 31.809 30.300 0.001 0.000 1.144 64 R HN 0.545 nan 8.270 nan 0.000 0.447 65 E N 1.741 121.941 120.200 -0.000 0.000 2.442 65 E HA -0.097 4.253 4.350 0.000 0.000 0.262 65 E C -0.815 175.785 176.600 0.000 0.000 1.004 65 E CA 0.446 56.846 56.400 -0.000 0.000 0.928 65 E CB 0.676 30.377 29.700 0.000 0.000 0.937 65 E HN 0.411 nan 8.360 nan 0.000 0.446 66 D N 3.595 123.995 120.400 0.000 0.000 2.600 66 D HA 0.007 4.647 4.640 0.000 0.000 0.226 66 D C -0.963 175.338 176.300 0.001 0.000 1.119 66 D CA -0.107 53.893 54.000 0.001 0.000 1.051 66 D CB -0.429 40.371 40.800 0.000 0.000 1.106 66 D HN 0.247 nan 8.370 nan 0.000 0.491 67 K N 1.198 121.599 120.400 0.002 0.000 2.483 67 K HA 0.685 5.005 4.320 0.000 0.000 0.256 67 K C -0.449 176.152 176.600 0.003 0.000 0.961 67 K CA -1.102 55.187 56.287 0.002 0.000 0.873 67 K CB 1.667 34.168 32.500 0.002 0.000 1.107 67 K HN 0.077 nan 8.250 nan 0.000 0.432 68 A N 4.279 127.100 122.820 0.003 0.000 2.466 68 A HA 0.367 4.687 4.320 0.000 0.000 0.238 68 A C -0.218 177.369 177.584 0.004 0.000 1.074 68 A CA -0.215 51.825 52.037 0.004 0.000 0.774 68 A CB 0.020 19.023 19.000 0.004 0.000 1.015 68 A HN 0.842 nan 8.150 nan 0.000 0.498 69 I N 1.376 121.949 120.570 0.005 0.000 2.500 69 I HA 0.210 4.380 4.170 0.000 0.000 0.286 69 I C 0.182 176.303 176.117 0.006 0.000 1.063 69 I CA -0.533 60.770 61.300 0.005 0.000 1.062 69 I CB 1.794 39.798 38.000 0.006 0.000 1.223 69 I HN 0.824 nan 8.210 nan 0.000 0.435 70 K N 4.162 124.565 120.400 0.006 0.000 2.561 70 K HA 0.133 4.453 4.320 0.000 0.000 0.280 70 K C 0.468 177.072 176.600 0.008 0.000 0.975 70 K CA 0.252 56.543 56.287 0.006 0.000 1.024 70 K CB 0.604 33.107 32.500 0.005 0.000 0.883 70 K HN 0.777 nan 8.250 nan 0.000 0.496 71 G N 3.318 112.124 108.800 0.010 0.000 2.616 71 G HA2 0.305 4.265 3.960 0.000 0.000 0.268 71 G HA3 0.305 4.265 3.960 0.000 0.000 0.268 71 G C 0.195 175.103 174.900 0.012 0.000 1.213 71 G CA -0.721 44.387 45.100 0.013 0.000 0.926 71 G HN 0.815 nan 8.290 nan 0.000 0.523 72 I N -1.471 119.108 120.570 0.015 0.000 3.004 72 I HA 0.429 4.599 4.170 0.000 0.000 0.287 72 I C -2.191 173.932 176.117 0.010 0.000 1.144 72 I CA -1.673 59.635 61.300 0.014 0.000 1.353 72 I CB 0.370 38.381 38.000 0.019 0.000 1.417 72 I HN 0.136 nan 8.210 nan 0.000 0.602 73 P HA 0.061 nan 4.420 nan 0.000 0.271 73 P C 0.224 177.520 177.300 -0.006 0.000 1.218 73 P CA -0.330 62.769 63.100 -0.002 0.000 0.780 73 P CB 0.791 32.488 31.700 -0.004 0.000 0.901 74 Q N 1.612 121.402 119.800 -0.017 0.000 2.133 74 Q HA -0.337 4.003 4.340 0.000 0.000 0.208 74 Q C 1.694 177.666 176.000 -0.046 0.000 0.991 74 Q CA 2.073 57.853 55.803 -0.038 0.000 0.867 74 Q CB -0.143 28.564 28.738 -0.051 0.000 0.911 74 Q HN 0.464 nan 8.270 nan 0.000 0.417 75 E N 0.572 120.751 120.200 -0.035 0.000 2.070 75 E HA -0.201 4.149 4.350 0.000 0.000 0.197 75 E C 1.889 178.478 176.600 -0.017 0.000 1.004 75 E CA 1.562 57.944 56.400 -0.030 0.000 0.805 75 E CB -0.577 29.111 29.700 -0.020 0.000 0.744 75 E HN 0.522 nan 8.360 nan 0.000 0.451 76 L N -0.471 120.750 121.223 -0.004 0.000 2.093 76 L HA -0.087 4.253 4.340 0.000 0.000 0.208 76 L C 2.348 179.235 176.870 0.027 0.000 1.085 76 L CA 1.169 56.015 54.840 0.011 0.000 0.755 76 L CB -0.486 41.582 42.059 0.014 0.000 0.904 76 L HN 0.307 nan 8.230 nan 0.000 0.435 77 A N -0.576 122.260 122.820 0.027 0.000 2.015 77 A HA -0.091 4.229 4.320 0.000 0.000 0.219 77 A C 2.021 179.657 177.584 0.086 0.000 1.163 77 A CA 1.060 53.142 52.037 0.075 0.000 0.646 77 A CB -0.258 18.787 19.000 0.075 0.000 0.806 77 A HN 0.452 nan 8.150 nan 0.000 0.448 78 L N -1.536 119.668 121.223 -0.032 0.000 2.513 78 L HA 0.070 4.410 4.340 0.000 0.000 0.222 78 L C 2.182 179.054 176.870 0.003 0.000 1.096 78 L CA 0.570 55.353 54.840 -0.095 0.000 0.857 78 L CB -0.281 41.639 42.059 -0.231 0.000 1.026 78 L HN 0.385 nan 8.230 nan 0.000 0.469 79 K N 0.979 121.386 120.400 0.012 0.000 2.184 79 K HA -0.268 4.052 4.320 0.000 0.000 0.210 79 K C 1.480 178.102 176.600 0.037 0.000 1.048 79 K CA 1.975 58.273 56.287 0.019 0.000 0.931 79 K CB 0.030 32.542 32.500 0.019 0.000 0.718 79 K HN 0.319 nan 8.250 nan 0.000 0.465 80 N N -0.457 118.282 118.700 0.066 0.000 2.299 80 N HA 0.074 4.814 4.740 0.000 0.000 0.187 80 N C -0.532 175.032 175.510 0.090 0.000 1.099 80 N CA 0.432 53.521 53.050 0.066 0.000 0.867 80 N CB 0.606 39.129 38.487 0.060 0.000 0.974 80 N HN 0.192 nan 8.380 nan 0.000 0.477 81 A N 1.083 123.988 122.820 0.142 0.000 2.409 81 A HA 0.104 4.424 4.320 0.000 0.000 0.262 81 A C 1.367 179.014 177.584 0.104 0.000 1.113 81 A CA -0.214 51.933 52.037 0.183 0.000 0.790 81 A CB 0.625 19.860 19.000 0.392 0.000 1.046 81 A HN 0.100 nan 8.150 nan 0.000 0.496 82 K N 1.003 121.455 120.400 0.086 0.000 2.217 82 K HA -0.051 4.269 4.320 0.000 0.000 0.202 82 K C -0.199 176.431 176.600 0.050 0.000 1.051 82 K CA 1.107 57.426 56.287 0.054 0.000 0.952 82 K CB 0.133 32.658 32.500 0.041 0.000 0.736 82 K HN 0.749 nan 8.250 nan 0.000 0.453 83 E N 1.154 121.398 120.200 0.073 0.000 2.218 83 E HA 0.159 4.509 4.350 0.000 0.000 0.263 83 E C -1.013 175.624 176.600 0.062 0.000 0.879 83 E CA -0.332 56.103 56.400 0.058 0.000 0.762 83 E CB 2.018 31.754 29.700 0.060 0.000 1.166 83 E HN 0.276 nan 8.360 nan 0.000 0.415 84 T N -0.112 114.446 114.554 0.007 0.000 2.889 84 T HA 0.613 4.963 4.350 0.000 0.000 0.315 84 T C -0.748 173.923 174.700 -0.047 0.000 1.291 84 T CA -0.975 61.095 62.100 -0.051 0.000 1.028 84 T CB 2.488 71.274 68.868 -0.137 0.000 1.235 84 T HN 0.363 nan 8.240 nan 0.000 0.491 85 E N 0.842 121.006 120.200 -0.061 0.000 2.313 85 E HA 0.373 4.723 4.350 0.000 0.000 0.280 85 E C -1.092 175.476 176.600 -0.053 0.000 0.898 85 E CA -0.593 55.781 56.400 -0.043 0.000 0.803 85 E CB 0.796 30.485 29.700 -0.019 0.000 1.286 85 E HN 0.750 nan 8.360 nan 0.000 0.401 86 D N 3.273 123.642 120.400 -0.052 0.000 2.981 86 D HA -0.172 4.468 4.640 0.000 0.000 0.223 86 D C 0.512 176.771 176.300 -0.069 0.000 1.151 86 D CA 1.573 55.543 54.000 -0.049 0.000 0.827 86 D CB -1.341 39.439 40.800 -0.033 0.000 1.101 86 D HN 1.051 nan 8.370 nan 0.000 0.426 87 G N 0.017 108.755 108.800 -0.104 0.000 2.171 87 G HA2 -0.269 3.691 3.960 0.000 0.000 0.238 87 G HA3 -0.269 3.691 3.960 0.000 0.000 0.238 87 G C 0.040 174.821 174.900 -0.198 0.000 1.039 87 G CA 0.691 45.707 45.100 -0.139 0.000 0.759 87 G HN 0.507 nan 8.290 nan 0.000 0.501 88 Q N -1.936 117.721 119.800 -0.239 0.000 2.626 88 Q HA 0.671 5.011 4.340 0.000 0.000 0.300 88 Q C -0.971 174.827 176.000 -0.336 0.000 0.988 88 Q CA -1.057 54.585 55.803 -0.268 0.000 0.761 88 Q CB 1.318 30.016 28.738 -0.066 0.000 1.494 88 Q HN 0.154 nan 8.270 nan 0.000 0.439 89 F N 1.266 121.216 119.950 -0.000 0.000 2.411 89 F HA 0.371 4.898 4.527 0.000 0.000 0.350 89 F C 0.363 176.163 175.800 -0.000 0.000 1.114 89 F CA -0.385 57.615 58.000 -0.000 0.000 1.135 89 F CB 0.849 39.849 39.000 -0.000 0.000 1.120 89 F HN 0.097 nan 8.300 nan 0.000 0.495 90 K N 3.895 124.384 120.400 0.148 0.000 2.183 90 K HA 0.735 5.055 4.320 0.000 0.000 0.274 90 K C -1.323 175.326 176.600 0.083 0.000 1.009 90 K CA -0.586 55.752 56.287 0.086 0.000 0.888 90 K CB 1.181 33.708 32.500 0.046 0.000 1.078 90 K HN 0.599 nan 8.250 nan 0.000 0.459 91 V N 0.908 120.858 119.914 0.061 0.000 3.087 91 V HA 0.538 4.659 4.120 0.000 0.000 0.306 91 V C -2.692 173.419 176.094 0.029 0.000 1.187 91 V CA -2.000 60.326 62.300 0.043 0.000 0.999 91 V CB 0.743 32.589 31.823 0.039 0.000 1.049 91 V HN 0.741 nan 8.190 nan 0.000 0.431 92 P HA 0.529 nan 4.420 nan 0.000 0.272 92 P C 0.040 177.349 177.300 0.014 0.000 1.223 92 P CA 0.039 63.149 63.100 0.016 0.000 0.784 92 P CB 0.922 32.629 31.700 0.012 0.000 0.923 93 T N 0.262 114.823 114.554 0.012 0.000 3.594 93 T HA 0.132 4.482 4.350 0.000 0.000 0.315 93 T C 0.176 174.881 174.700 0.009 0.000 0.912 93 T CA -0.351 61.755 62.100 0.011 0.000 0.985 93 T CB -0.417 68.459 68.868 0.012 0.000 1.201 93 T HN 0.373 nan 8.240 nan 0.000 0.569 94 I N 1.439 122.014 120.570 0.008 0.000 2.680 94 I HA 0.292 4.462 4.170 0.000 0.000 0.286 94 I C 0.154 176.275 176.117 0.006 0.000 1.144 94 I CA 0.152 61.456 61.300 0.007 0.000 1.370 94 I CB -0.537 37.466 38.000 0.006 0.000 1.420 94 I HN 0.146 nan 8.210 nan 0.000 0.540 95 M N 6.170 125.773 119.600 0.006 0.000 2.974 95 M HA 0.222 4.702 4.480 0.000 0.000 0.301 95 M C -0.110 176.193 176.300 0.005 0.000 1.409 95 M CA 0.339 55.642 55.300 0.006 0.000 1.515 95 M CB -1.168 31.435 32.600 0.006 0.000 1.163 95 M HN 0.606 nan 8.290 nan 0.000 0.520 96 N N 1.962 120.665 118.700 0.005 0.000 2.399 96 N HA 0.204 4.944 4.740 0.000 0.000 0.284 96 N C -1.037 174.476 175.510 0.005 0.000 1.025 96 N CA -0.302 52.751 53.050 0.005 0.000 0.885 96 N CB 1.323 39.813 38.487 0.005 0.000 1.339 96 N HN 0.341 nan 8.380 nan 0.000 0.487 97 E N 2.346 122.549 120.200 0.006 0.000 1.858 97 E HA 0.055 4.405 4.350 0.000 0.000 0.278 97 E C 0.362 176.966 176.600 0.006 0.000 1.172 97 E CA 0.197 56.600 56.400 0.006 0.000 1.127 97 E CB 0.169 29.873 29.700 0.006 0.000 1.084 97 E HN 0.779 nan 8.360 nan 0.000 0.455 98 E N 0.596 120.800 120.200 0.006 0.000 2.895 98 E HA -0.090 4.260 4.350 0.000 0.000 0.254 98 E C 0.454 177.058 176.600 0.006 0.000 1.139 98 E CA 0.229 56.633 56.400 0.006 0.000 1.832 98 E CB -0.048 29.655 29.700 0.005 0.000 2.683 98 E HN 0.191 nan 8.360 nan 0.000 1.040 99 D N 2.176 122.579 120.400 0.006 0.000 2.634 99 D HA 0.436 5.076 4.640 0.000 0.000 0.262 99 D C 0.930 177.233 176.300 0.005 0.000 1.354 99 D CA 1.025 55.028 54.000 0.005 0.000 1.028 99 D CB -0.525 40.278 40.800 0.005 0.000 1.061 99 D HN 0.647 nan 8.370 nan 0.000 0.387 100 A N 0.000 122.823 122.820 0.005 0.000 2.254 100 A HA 0.000 4.320 4.320 0.000 0.000 0.244 100 A CA 0.000 52.040 52.037 0.005 0.000 0.836 100 A CB 0.000 19.003 19.000 0.006 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486