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 1unk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 E N 2.353 122.537 120.200 -0.028 0.000 2.366 2 E HA 0.372 nan 4.350 nan 0.000 0.278 2 E C -2.057 174.530 176.600 -0.022 0.000 0.923 2 E CA -0.621 55.763 56.400 -0.027 0.000 0.761 2 E CB 2.776 32.450 29.700 -0.045 0.000 1.231 2 E HN -0.065 8.275 8.360 -0.034 0.000 0.443 3 L N 3.366 124.588 121.223 -0.003 0.000 2.281 3 L HA 0.110 nan 4.340 nan 0.000 0.285 3 L C -0.373 176.520 176.870 0.039 0.000 1.074 3 L CA -0.702 54.151 54.840 0.022 0.000 0.817 3 L CB 0.286 42.364 42.059 0.032 0.000 1.168 3 L HN 0.374 8.603 8.230 -0.001 0.000 0.434 4 K N 3.952 124.401 120.400 0.083 0.000 2.267 4 K HA 0.080 nan 4.320 nan 0.000 0.282 4 K C -0.207 176.516 176.600 0.204 0.000 1.078 4 K CA -0.830 55.529 56.287 0.121 0.000 0.903 4 K CB 0.195 32.793 32.500 0.164 0.000 1.111 4 K HN 0.295 8.604 8.250 0.098 0.000 0.475 5 N N 5.935 124.710 118.700 0.126 0.000 2.207 5 N HA -0.102 nan 4.740 nan 0.000 0.182 5 N C -0.309 175.259 175.510 0.097 0.000 1.020 5 N CA 1.741 54.853 53.050 0.104 0.000 0.858 5 N CB 1.271 39.796 38.487 0.063 0.000 0.991 5 N HN 0.058 8.646 8.380 0.087 -0.155 0.427 6 S N -4.247 111.519 115.700 0.110 0.000 2.776 6 S HA 0.184 nan 4.470 nan 0.000 0.292 6 S C 0.009 174.700 174.600 0.152 0.000 1.187 6 S CA -1.384 56.864 58.200 0.080 0.000 0.834 6 S CB 2.413 65.628 63.200 0.026 0.000 1.199 6 S HN -0.327 8.385 8.310 0.120 -0.330 0.514 7 I N 1.838 122.429 120.570 0.034 0.000 2.335 7 I HA -0.302 nan 4.170 nan 0.000 0.251 7 I C 0.787 176.953 176.117 0.081 0.000 1.129 7 I CA 2.330 63.615 61.300 -0.024 0.000 1.402 7 I CB 0.101 37.899 38.000 -0.337 0.000 1.069 7 I HN 0.788 8.973 8.210 -0.043 0.000 0.424 8 S N -1.668 114.062 115.700 0.050 0.000 2.555 8 S HA -0.245 nan 4.470 nan 0.000 0.230 8 S C 1.085 175.752 174.600 0.112 0.000 0.978 8 S CA 1.701 59.942 58.200 0.069 0.000 0.934 8 S CB -0.287 62.927 63.200 0.023 0.000 0.766 8 S HN -0.511 7.788 8.310 0.020 0.024 0.533 9 D N -0.705 119.781 120.400 0.143 0.000 2.349 9 D HA 0.166 nan 4.640 nan 0.000 0.215 9 D C -0.955 175.361 176.300 0.026 0.000 1.016 9 D CA 1.244 55.284 54.000 0.068 0.000 0.870 9 D CB 0.877 41.694 40.800 0.028 0.000 0.917 9 D HN -0.476 7.812 8.370 0.180 0.189 0.524 10 Y N -1.292 119.133 120.300 0.209 0.000 2.377 10 Y HA 0.268 nan 4.550 nan 0.000 0.339 10 Y C -0.912 175.168 175.900 0.300 0.000 1.011 10 Y CA -0.810 57.468 58.100 0.296 0.000 1.093 10 Y CB 3.032 41.785 38.460 0.488 0.000 1.201 10 Y HN -0.251 8.102 8.280 0.429 0.184 0.455 11 T N -0.434 114.311 114.554 0.319 0.000 2.902 11 T HA 0.365 nan 4.350 nan 0.000 0.280 11 T C 0.533 175.214 174.700 -0.032 0.000 0.992 11 T CA -2.116 60.080 62.100 0.160 0.000 1.015 11 T CB 1.768 70.682 68.868 0.077 0.000 1.044 11 T HN 0.698 9.458 8.240 0.273 -0.357 0.520 12 E N 3.064 123.043 120.200 -0.368 0.000 2.110 12 E HA -0.457 nan 4.350 nan 0.000 0.193 12 E C 1.071 177.501 176.600 -0.283 0.000 0.988 12 E CA 3.810 59.740 56.400 -0.784 0.000 0.804 12 E CB -0.198 29.131 29.700 -0.618 0.000 0.745 12 E HN 0.684 8.923 8.360 -0.201 0.000 0.458 13 A N -1.274 121.479 122.820 -0.111 0.000 1.902 13 A HA -0.263 nan 4.320 nan 0.000 0.217 13 A C 2.442 180.048 177.584 0.038 0.000 1.181 13 A CA 3.019 55.040 52.037 -0.027 0.000 0.623 13 A CB -0.922 18.073 19.000 -0.008 0.000 0.818 13 A HN 0.221 8.310 8.150 -0.102 0.000 0.443 14 E N -0.907 119.355 120.200 0.103 0.000 2.110 14 E HA -0.352 nan 4.350 nan 0.000 0.193 14 E C 2.438 179.208 176.600 0.283 0.000 0.988 14 E CA 2.606 59.128 56.400 0.203 0.000 0.804 14 E CB -0.112 29.764 29.700 0.292 0.000 0.745 14 E HN -0.636 7.775 8.360 0.085 0.000 0.458 15 F N 0.438 120.460 119.950 0.121 0.000 2.206 15 F HA -0.261 nan 4.527 nan 0.000 0.298 15 F C 1.585 177.395 175.800 0.017 0.000 1.090 15 F CA 3.814 61.836 58.000 0.037 0.000 1.323 15 F CB 0.387 39.370 39.000 -0.028 0.000 1.028 15 F HN -0.549 7.833 8.300 0.302 0.100 0.492 16 V N 0.068 120.028 119.914 0.078 0.000 2.407 16 V HA -0.498 nan 4.120 nan 0.000 0.248 16 V C 2.110 178.183 176.094 -0.035 0.000 1.055 16 V CA 4.409 66.718 62.300 0.016 0.000 1.049 16 V CB -1.048 30.782 31.823 0.011 0.000 0.662 16 V HN 0.093 8.336 8.190 0.088 0.000 0.455 17 Q N -0.965 118.828 119.800 -0.012 0.000 2.084 17 Q HA -0.280 nan 4.340 nan 0.000 0.202 17 Q C 2.619 178.589 176.000 -0.049 0.000 0.978 17 Q CA 2.600 58.394 55.803 -0.016 0.000 0.844 17 Q CB -0.615 28.134 28.738 0.018 0.000 0.898 17 Q HN -0.361 7.838 8.270 0.022 0.085 0.426 18 L N 0.845 122.018 121.223 -0.082 0.000 2.012 18 L HA -0.313 nan 4.340 nan 0.000 0.210 18 L C 1.997 178.752 176.870 -0.192 0.000 1.073 18 L CA 3.258 58.016 54.840 -0.138 0.000 0.748 18 L CB -0.379 41.517 42.059 -0.271 0.000 0.891 18 L HN -0.355 7.768 8.230 -0.058 0.072 0.431 19 L N -2.330 118.740 121.223 -0.254 0.000 2.079 19 L HA -0.413 nan 4.340 nan 0.000 0.210 19 L C 2.532 179.312 176.870 -0.149 0.000 1.081 19 L CA 2.587 57.297 54.840 -0.216 0.000 0.752 19 L CB -1.659 40.301 42.059 -0.165 0.000 0.896 19 L HN -0.014 8.034 8.230 -0.303 0.000 0.433 20 K N -0.970 119.367 120.400 -0.104 0.000 2.097 20 K HA -0.371 nan 4.320 nan 0.000 0.205 20 K C 2.536 179.095 176.600 -0.070 0.000 1.050 20 K CA 3.729 59.971 56.287 -0.075 0.000 0.938 20 K CB -0.391 32.079 32.500 -0.049 0.000 0.718 20 K HN -0.165 7.928 8.250 -0.097 0.099 0.442 21 E N -0.864 119.295 120.200 -0.069 0.000 2.150 21 E HA -0.248 nan 4.350 nan 0.000 0.193 21 E C 2.524 179.087 176.600 -0.062 0.000 0.985 21 E CA 2.722 59.090 56.400 -0.054 0.000 0.814 21 E CB -0.274 29.402 29.700 -0.041 0.000 0.752 21 E HN -0.439 7.782 8.360 -0.075 0.094 0.466 22 I N 0.391 120.904 120.570 -0.095 0.000 2.226 22 I HA -0.549 nan 4.170 nan 0.000 0.245 22 I C 1.768 177.829 176.117 -0.093 0.000 1.100 22 I CA 4.220 65.456 61.300 -0.106 0.000 1.374 22 I CB -0.208 37.678 38.000 -0.190 0.000 1.057 22 I HN -0.071 7.980 8.210 -0.117 0.089 0.413 23 E N -0.434 119.701 120.200 -0.108 0.000 2.070 23 E HA -0.469 nan 4.350 nan 0.000 0.197 23 E C 2.516 179.090 176.600 -0.043 0.000 1.004 23 E CA 3.412 59.762 56.400 -0.083 0.000 0.805 23 E CB -0.411 29.240 29.700 -0.081 0.000 0.744 23 E HN -0.358 7.928 8.360 -0.124 0.000 0.451 24 K N -1.806 118.571 120.400 -0.038 0.000 2.097 24 K HA -0.269 nan 4.320 nan 0.000 0.205 24 K C 3.248 179.840 176.600 -0.014 0.000 1.050 24 K CA 2.944 59.217 56.287 -0.022 0.000 0.938 24 K CB -0.080 32.407 32.500 -0.022 0.000 0.718 24 K HN -0.635 7.587 8.250 -0.047 0.000 0.442 25 E N -0.905 119.285 120.200 -0.016 0.000 2.268 25 E HA -0.215 nan 4.350 nan 0.000 0.195 25 E C 2.664 179.269 176.600 0.009 0.000 0.995 25 E CA 1.938 58.336 56.400 -0.004 0.000 0.836 25 E CB -0.802 28.895 29.700 -0.003 0.000 0.763 25 E HN -0.220 8.043 8.360 -0.027 0.081 0.491 26 N N 0.032 118.741 118.700 0.015 0.000 2.149 26 N HA -0.207 nan 4.740 nan 0.000 0.188 26 N C 1.396 176.922 175.510 0.027 0.000 1.019 26 N CA 2.700 55.776 53.050 0.044 0.000 0.857 26 N CB 0.374 38.899 38.487 0.063 0.000 0.997 26 N HN -0.077 8.177 8.380 -0.001 0.126 0.426 27 V N -6.672 113.249 119.914 0.012 0.000 3.596 27 V HA 0.294 nan 4.120 nan 0.000 0.289 27 V C -0.169 175.927 176.094 0.003 0.000 1.336 27 V CA -0.871 61.433 62.300 0.007 0.000 1.137 27 V CB -1.086 30.738 31.823 0.002 0.000 0.966 27 V HN -0.542 7.531 8.190 0.006 0.121 0.428 28 A N 1.549 124.371 122.820 0.002 0.000 2.346 28 A HA 0.065 nan 4.320 nan 0.000 0.252 28 A C -0.024 177.560 177.584 -0.000 0.000 1.089 28 A CA -0.003 52.035 52.037 0.000 0.000 0.797 28 A CB 0.723 19.723 19.000 -0.000 0.000 1.047 28 A HN -0.381 7.591 8.150 0.005 0.181 0.494 29 A N 1.742 124.561 122.820 -0.001 0.000 1.940 29 A HA -0.178 nan 4.320 nan 0.000 0.219 29 A C 0.052 177.635 177.584 -0.003 0.000 1.176 29 A CA 2.156 54.192 52.037 -0.002 0.000 0.631 29 A CB -0.103 18.896 19.000 -0.002 0.000 0.814 29 A HN 0.507 8.656 8.150 -0.002 0.000 0.446 30 T N -5.496 109.057 114.554 -0.002 0.000 2.888 30 T HA 0.232 nan 4.350 nan 0.000 0.288 30 T C -0.538 174.162 174.700 -0.000 0.000 1.063 30 T CA -0.968 61.131 62.100 -0.002 0.000 1.010 30 T CB 2.468 71.335 68.868 -0.001 0.000 1.214 30 T HN -0.312 7.927 8.240 -0.001 0.000 0.533 31 D N -0.482 119.918 120.400 -0.001 0.000 2.363 31 D HA 0.270 nan 4.640 nan 0.000 0.214 31 D C 0.239 176.543 176.300 0.007 0.000 1.093 31 D CA 0.202 54.204 54.000 0.002 0.000 0.837 31 D CB 0.110 40.907 40.800 -0.004 0.000 0.948 31 D HN 0.193 8.562 8.370 -0.002 0.000 0.507 32 D N 1.017 121.421 120.400 0.006 0.000 2.104 32 D HA -0.240 nan 4.640 nan 0.000 0.194 32 D C 1.835 178.143 176.300 0.013 0.000 0.994 32 D CA 3.545 57.550 54.000 0.009 0.000 0.830 32 D CB 0.042 40.846 40.800 0.006 0.000 0.959 32 D HN -0.512 7.794 8.370 0.003 0.065 0.452 33 V N -1.045 118.875 119.914 0.010 0.000 2.407 33 V HA -0.136 nan 4.120 nan 0.000 0.245 33 V C 1.918 178.022 176.094 0.017 0.000 1.041 33 V CA 3.018 65.324 62.300 0.011 0.000 1.040 33 V CB -0.452 31.373 31.823 0.004 0.000 0.671 33 V HN 0.014 8.208 8.190 0.007 0.000 0.455 34 L N 0.245 121.478 121.223 0.018 0.000 2.043 34 L HA -0.459 nan 4.340 nan 0.000 0.212 34 L C 1.260 178.155 176.870 0.041 0.000 1.075 34 L CA 3.358 58.214 54.840 0.027 0.000 0.752 34 L CB -0.543 41.535 42.059 0.031 0.000 0.891 34 L HN -0.137 8.101 8.230 0.013 0.000 0.432 35 D N -1.264 119.158 120.400 0.037 0.000 2.144 35 D HA -0.243 nan 4.640 nan 0.000 0.200 35 D C 2.769 179.107 176.300 0.064 0.000 0.978 35 D CA 3.567 57.595 54.000 0.046 0.000 0.833 35 D CB -0.443 40.376 40.800 0.031 0.000 0.961 35 D HN -0.043 8.343 8.370 0.027 0.000 0.470 36 V N 0.575 120.522 119.914 0.056 0.000 2.358 36 V HA -0.335 nan 4.120 nan 0.000 0.246 36 V C 2.131 178.286 176.094 0.102 0.000 1.047 36 V CA 4.107 66.449 62.300 0.069 0.000 1.035 36 V CB -0.530 31.318 31.823 0.042 0.000 0.658 36 V HN -0.783 7.432 8.190 0.041 0.000 0.452 37 L N -1.752 119.519 121.223 0.081 0.000 2.046 37 L HA -0.438 nan 4.340 nan 0.000 0.208 37 L C 2.102 179.069 176.870 0.162 0.000 1.077 37 L CA 3.424 58.324 54.840 0.100 0.000 0.747 37 L CB -0.612 41.471 42.059 0.040 0.000 0.896 37 L HN -0.342 7.921 8.230 0.055 0.000 0.432 38 L N -2.282 119.017 121.223 0.126 0.000 2.046 38 L HA -0.468 nan 4.340 nan 0.000 0.208 38 L C 2.095 179.100 176.870 0.226 0.000 1.077 38 L CA 3.246 58.180 54.840 0.157 0.000 0.747 38 L CB -0.634 41.497 42.059 0.121 0.000 0.896 38 L HN 0.286 8.572 8.230 0.094 0.000 0.432 39 E N -0.530 119.777 120.200 0.179 0.000 2.077 39 E HA -0.482 nan 4.350 nan 0.000 0.193 39 E C 1.938 178.658 176.600 0.200 0.000 0.989 39 E CA 3.353 59.851 56.400 0.164 0.000 0.800 39 E CB -0.199 29.579 29.700 0.130 0.000 0.746 39 E HN -0.051 8.398 8.360 0.147 0.000 0.452 40 H N 0.200 119.354 119.070 0.140 0.000 2.353 40 H HA -0.253 nan 4.556 nan 0.000 0.300 40 H C 1.903 177.339 175.328 0.180 0.000 1.090 40 H CA 3.486 59.623 56.048 0.148 0.000 1.327 40 H CB 0.535 30.386 29.762 0.148 0.000 1.383 40 H HN -0.596 7.871 8.280 0.311 0.000 0.508 41 F N 0.178 120.189 119.950 0.103 0.000 2.095 41 F HA -0.447 nan 4.527 nan 0.000 0.298 41 F C 1.872 177.699 175.800 0.046 0.000 1.104 41 F CA 4.038 62.082 58.000 0.074 0.000 1.232 41 F CB -0.180 38.852 39.000 0.054 0.000 0.987 41 F HN -0.197 8.294 8.300 0.439 0.072 0.475 42 V N -0.380 119.611 119.914 0.128 0.000 2.295 42 V HA -0.571 nan 4.120 nan 0.000 0.246 42 V C 1.670 177.710 176.094 -0.091 0.000 1.049 42 V CA 4.560 66.864 62.300 0.006 0.000 1.024 42 V CB -1.085 30.799 31.823 0.102 0.000 0.648 42 V HN -0.082 8.287 8.190 0.298 0.000 0.447 43 K N -0.051 120.308 120.400 -0.068 0.000 2.032 43 K HA -0.295 nan 4.320 nan 0.000 0.209 43 K C 1.830 178.337 176.600 -0.156 0.000 1.048 43 K CA 3.643 59.874 56.287 -0.093 0.000 0.927 43 K CB 0.204 32.654 32.500 -0.083 0.000 0.712 43 K HN -0.367 7.876 8.250 -0.012 0.000 0.441 44 I N -6.320 114.103 120.570 -0.245 0.000 2.406 44 I HA -0.054 nan 4.170 nan 0.000 0.249 44 I C 1.951 177.911 176.117 -0.261 0.000 1.122 44 I CA 1.691 62.856 61.300 -0.225 0.000 1.431 44 I CB -0.318 37.564 38.000 -0.197 0.000 1.087 44 I HN -0.122 7.915 8.210 -0.289 0.000 0.424 45 T N -4.153 110.189 114.554 -0.354 0.000 2.812 45 T HA -0.185 nan 4.350 nan 0.000 0.264 45 T C 1.360 175.957 174.700 -0.172 0.000 1.042 45 T CA 2.498 64.380 62.100 -0.363 0.000 1.140 45 T CB 0.582 69.115 68.868 -0.559 0.000 0.870 45 T HN -0.208 7.788 8.240 -0.406 0.000 0.445 46 E N -2.896 117.213 120.200 -0.152 0.000 3.496 46 E HA -0.491 nan 4.350 nan 0.000 0.300 46 E C -0.867 175.623 176.600 -0.183 0.000 0.877 46 E CA 1.352 57.709 56.400 -0.071 0.000 1.050 46 E CB -1.912 27.811 29.700 0.038 0.000 1.532 46 E HN -0.169 8.075 8.360 -0.194 0.000 0.447 47 H N 1.806 120.603 119.070 -0.455 0.000 2.803 47 H HA 0.123 nan 4.556 nan 0.000 0.330 47 H C -0.685 174.305 175.328 -0.563 0.000 1.057 47 H CA -1.907 53.616 56.048 -0.875 0.000 1.458 47 H CB 0.813 30.175 29.762 -0.665 0.000 1.470 47 H HN -0.737 7.370 8.280 -0.183 0.063 0.560 48 P HA -0.243 nan 4.420 nan 0.000 0.217 48 P C -0.076 177.241 177.300 0.028 0.000 1.148 48 P CA 1.858 64.868 63.100 -0.151 0.000 0.828 48 P CB 0.168 31.748 31.700 -0.201 0.000 0.783 49 D N -4.149 116.362 120.400 0.184 0.000 2.312 49 D HA 0.009 nan 4.640 nan 0.000 0.211 49 D C 0.852 177.168 176.300 0.027 0.000 0.964 49 D CA 0.966 54.991 54.000 0.041 0.000 0.877 49 D CB 0.815 41.566 40.800 -0.082 0.000 0.924 49 D HN -0.586 8.158 8.370 0.652 0.018 0.515 50 G N -0.608 108.211 108.800 0.031 0.000 2.611 50 G HA2 -0.473 nan 3.960 nan 0.000 0.301 50 G HA3 -0.473 nan 3.960 nan 0.000 0.301 50 G C 0.725 175.774 174.900 0.250 0.000 1.233 50 G CA 1.756 46.928 45.100 0.120 0.000 0.993 50 G HN -0.137 8.013 8.290 0.016 0.149 0.553 51 T N 0.177 114.873 114.554 0.236 0.000 3.098 51 T HA -0.124 nan 4.350 nan 0.000 0.266 51 T C 1.577 176.383 174.700 0.177 0.000 1.145 51 T CA 1.949 64.170 62.100 0.203 0.000 1.092 51 T CB -0.884 68.121 68.868 0.227 0.000 0.908 51 T HN 0.275 8.628 8.240 0.189 0.000 0.526 52 D N 3.182 123.672 120.400 0.150 0.000 2.218 52 D HA -0.141 nan 4.640 nan 0.000 0.204 52 D C 2.129 178.465 176.300 0.061 0.000 0.976 52 D CA 2.994 57.086 54.000 0.152 0.000 0.853 52 D CB -0.662 40.223 40.800 0.142 0.000 0.939 52 D HN -0.347 8.039 8.370 0.133 0.063 0.481 53 L N -1.682 119.542 121.223 0.002 0.000 2.187 53 L HA -0.316 nan 4.340 nan 0.000 0.213 53 L C 2.001 178.815 176.870 -0.094 0.000 1.100 53 L CA 2.741 57.552 54.840 -0.047 0.000 0.765 53 L CB -0.059 42.024 42.059 0.039 0.000 0.904 53 L HN -0.442 7.792 8.230 0.038 0.018 0.437 54 I N -2.807 117.643 120.570 -0.199 0.000 3.172 54 I HA -0.286 nan 4.170 nan 0.000 0.278 54 I C 0.850 176.736 176.117 -0.385 0.000 1.174 54 I CA 2.988 64.032 61.300 -0.428 0.000 1.445 54 I CB 0.755 38.265 38.000 -0.816 0.000 1.175 54 I HN -0.208 7.745 8.210 -0.133 0.177 0.447 55 Y N -3.664 116.613 120.300 -0.038 0.000 2.507 55 Y HA -0.065 nan 4.550 nan 0.000 0.263 55 Y C -0.223 175.748 175.900 0.119 0.000 1.093 55 Y CA 1.672 59.782 58.100 0.017 0.000 1.285 55 Y CB 1.490 39.952 38.460 0.004 0.000 1.115 55 Y HN -0.415 7.818 8.280 0.058 0.082 0.533 56 Y N 0.788 121.141 120.300 0.088 0.000 2.513 56 Y HA 0.354 nan 4.550 nan 0.000 0.341 56 Y C -2.919 172.990 175.900 0.015 0.000 1.075 56 Y CA -3.610 54.519 58.100 0.047 0.000 1.190 56 Y CB 0.449 38.935 38.460 0.043 0.000 1.111 56 Y HN -0.426 7.875 8.280 0.239 0.123 0.644 57 P HA 0.101 nan 4.420 nan 0.000 0.272 57 P C -1.346 175.825 177.300 -0.215 0.000 1.223 57 P CA -0.633 62.382 63.100 -0.143 0.000 0.784 57 P CB 1.347 32.990 31.700 -0.094 0.000 0.923 58 S N 1.887 117.502 115.700 -0.142 0.000 2.537 58 S HA -0.108 nan 4.470 nan 0.000 0.286 58 S C 0.796 175.334 174.600 -0.103 0.000 1.299 58 S CA 0.394 58.522 58.200 -0.120 0.000 1.067 58 S CB 0.612 63.782 63.200 -0.051 0.000 0.864 58 S HN 0.299 8.546 8.310 -0.105 0.000 0.494 59 D N 4.032 124.368 120.400 -0.107 0.000 2.219 59 D HA -0.126 nan 4.640 nan 0.000 0.205 59 D C 0.432 176.707 176.300 -0.042 0.000 0.970 59 D CA 2.187 56.141 54.000 -0.076 0.000 0.851 59 D CB -0.127 40.629 40.800 -0.073 0.000 0.943 59 D HN 0.618 8.915 8.370 -0.123 0.000 0.488 60 N N -1.815 116.867 118.700 -0.030 0.000 2.434 60 N HA -0.042 nan 4.740 nan 0.000 0.196 60 N C -0.917 174.591 175.510 -0.003 0.000 1.183 60 N CA 0.132 53.176 53.050 -0.011 0.000 0.849 60 N CB -0.117 38.369 38.487 -0.000 0.000 0.992 60 N HN -0.100 8.225 8.380 -0.035 0.033 0.460 61 R N 0.678 121.172 120.500 -0.011 0.000 2.698 61 R HA 0.186 nan 4.340 nan 0.000 0.275 61 R C -2.124 174.169 176.300 -0.011 0.000 1.001 61 R CA -1.182 54.918 56.100 -0.002 0.000 0.896 61 R CB 2.919 33.223 30.300 0.006 0.000 1.218 61 R HN -0.592 7.561 8.270 -0.025 0.101 0.462 62 D N 2.836 123.234 120.400 -0.003 0.000 2.348 62 D HA -0.148 nan 4.640 nan 0.000 0.253 62 D C -0.821 175.470 176.300 -0.015 0.000 1.161 62 D CA -0.051 53.944 54.000 -0.009 0.000 0.876 62 D CB 0.543 41.341 40.800 -0.003 0.000 1.160 62 D HN 0.043 8.416 8.370 0.005 0.000 0.459 63 D N 3.370 123.754 120.400 -0.026 0.000 2.398 63 D HA -0.057 nan 4.640 nan 0.000 0.250 63 D C -1.336 174.943 176.300 -0.036 0.000 1.287 63 D CA 0.084 54.061 54.000 -0.038 0.000 0.992 63 D CB -0.401 40.373 40.800 -0.044 0.000 1.071 63 D HN 0.076 8.430 8.370 -0.027 0.000 0.514 64 S N 3.524 119.205 115.700 -0.031 0.000 2.595 64 S HA 0.354 nan 4.470 nan 0.000 0.270 64 S C -2.020 172.569 174.600 -0.018 0.000 1.145 64 S CA -1.655 56.528 58.200 -0.029 0.000 0.825 64 S CB 0.659 63.850 63.200 -0.015 0.000 1.107 64 S HN -0.520 7.775 8.310 -0.024 0.000 0.461 65 P HA -0.160 nan 4.420 nan 0.000 0.219 65 P C 0.470 177.799 177.300 0.048 0.000 1.146 65 P CA 2.987 66.089 63.100 0.003 0.000 0.808 65 P CB 0.133 31.823 31.700 -0.017 0.000 0.779 66 E N -2.494 117.724 120.200 0.031 0.000 2.190 66 E HA -0.115 nan 4.350 nan 0.000 0.191 66 E C 2.233 178.865 176.600 0.053 0.000 0.978 66 E CA 2.802 59.228 56.400 0.043 0.000 0.839 66 E CB -1.221 28.492 29.700 0.023 0.000 0.787 66 E HN 0.196 8.538 8.360 0.013 0.026 0.473 67 G N 0.309 109.131 108.800 0.037 0.000 2.422 67 G HA2 -0.218 nan 3.960 nan 0.000 0.218 67 G HA3 -0.218 nan 3.960 nan 0.000 0.218 67 G C 1.043 175.980 174.900 0.061 0.000 1.140 67 G CA 1.957 47.080 45.100 0.038 0.000 0.775 67 G HN 0.102 8.312 8.290 0.022 0.093 0.545 68 I N 1.699 122.314 120.570 0.075 0.000 2.202 68 I HA -0.468 nan 4.170 nan 0.000 0.242 68 I C 1.641 177.877 176.117 0.198 0.000 1.091 68 I CA 4.251 65.626 61.300 0.126 0.000 1.368 68 I CB -0.026 38.063 38.000 0.147 0.000 1.058 68 I HN 0.289 8.518 8.210 0.056 0.014 0.410 69 V N -0.033 120.011 119.914 0.216 0.000 2.407 69 V HA -0.505 nan 4.120 nan 0.000 0.248 69 V C 1.705 177.927 176.094 0.212 0.000 1.055 69 V CA 4.528 66.985 62.300 0.262 0.000 1.049 69 V CB -1.226 30.717 31.823 0.199 0.000 0.662 69 V HN -0.415 7.881 8.190 0.177 0.000 0.455 70 K N -0.388 120.099 120.400 0.146 0.000 2.002 70 K HA -0.430 nan 4.320 nan 0.000 0.209 70 K C 1.584 178.265 176.600 0.136 0.000 1.048 70 K CA 3.890 60.250 56.287 0.123 0.000 0.930 70 K CB -0.335 32.216 32.500 0.085 0.000 0.714 70 K HN -0.041 8.271 8.250 0.124 0.012 0.438 71 E N -0.703 119.577 120.200 0.134 0.000 2.085 71 E HA -0.300 nan 4.350 nan 0.000 0.194 71 E C 2.479 179.216 176.600 0.228 0.000 0.994 71 E CA 3.013 59.510 56.400 0.161 0.000 0.801 71 E CB -0.058 29.715 29.700 0.121 0.000 0.743 71 E HN -0.639 7.791 8.360 0.117 0.000 0.453 72 I N -0.354 120.337 120.570 0.200 0.000 2.179 72 I HA -0.556 nan 4.170 nan 0.000 0.242 72 I C 1.856 178.059 176.117 0.143 0.000 1.088 72 I CA 4.093 65.505 61.300 0.187 0.000 1.357 72 I CB -0.121 37.913 38.000 0.056 0.000 1.051 72 I HN -0.237 8.004 8.210 0.182 0.079 0.409 73 K N -0.867 119.610 120.400 0.127 0.000 2.057 73 K HA -0.398 nan 4.320 nan 0.000 0.207 73 K C 2.531 179.162 176.600 0.052 0.000 1.049 73 K CA 3.883 60.214 56.287 0.073 0.000 0.931 73 K CB -0.390 32.199 32.500 0.148 0.000 0.714 73 K HN 0.032 8.389 8.250 0.178 0.000 0.440 74 E N -0.184 120.073 120.200 0.096 0.000 2.051 74 E HA -0.326 nan 4.350 nan 0.000 0.192 74 E C 2.205 178.840 176.600 0.058 0.000 0.991 74 E CA 2.930 59.374 56.400 0.073 0.000 0.799 74 E CB -0.171 29.591 29.700 0.103 0.000 0.748 74 E HN -0.400 8.037 8.360 0.129 0.000 0.449 75 W N 0.142 121.435 121.300 -0.012 0.000 2.358 75 W HA -0.365 nan 4.660 nan 0.000 0.303 75 W C 1.904 178.362 176.519 -0.102 0.000 1.208 75 W CA 4.318 61.625 57.345 -0.063 0.000 1.274 75 W CB 0.158 29.565 29.460 -0.089 0.000 1.138 75 W HN 0.114 8.487 8.180 0.321 0.000 0.515 76 R N -2.066 118.354 120.500 -0.134 0.000 2.066 76 R HA -0.509 nan 4.340 nan 0.000 0.232 76 R C 2.298 178.391 176.300 -0.346 0.000 1.131 76 R CA 3.659 59.559 56.100 -0.335 0.000 0.955 76 R CB -0.335 29.875 30.300 -0.150 0.000 0.851 76 R HN -0.151 8.192 8.270 0.122 0.000 0.432 77 A N -1.285 121.410 122.820 -0.208 0.000 1.865 77 A HA -0.227 nan 4.320 nan 0.000 0.217 77 A C 2.417 179.878 177.584 -0.206 0.000 1.191 77 A CA 2.852 54.790 52.037 -0.165 0.000 0.623 77 A CB -0.952 17.995 19.000 -0.090 0.000 0.826 77 A HN 0.157 8.224 8.150 -0.139 0.000 0.444 78 A N -1.431 121.247 122.820 -0.236 0.000 1.940 78 A HA -0.254 nan 4.320 nan 0.000 0.219 78 A C 1.503 178.888 177.584 -0.331 0.000 1.176 78 A CA 2.558 54.450 52.037 -0.241 0.000 0.631 78 A CB -0.351 18.513 19.000 -0.228 0.000 0.814 78 A HN 0.158 8.179 8.150 -0.214 0.000 0.446 79 N N -4.111 114.267 118.700 -0.536 0.000 2.370 79 N HA 0.018 nan 4.740 nan 0.000 0.198 79 N C -0.155 175.129 175.510 -0.376 0.000 1.156 79 N CA 0.313 53.026 53.050 -0.563 0.000 0.839 79 N CB 0.514 38.391 38.487 -1.016 0.000 0.989 79 N HN -0.344 7.541 8.380 -0.651 0.104 0.468 80 G N -1.390 107.240 108.800 -0.282 0.000 2.168 80 G HA2 -0.430 nan 3.960 nan 0.000 0.257 80 G HA3 -0.430 nan 3.960 nan 0.000 0.257 80 G C -0.416 174.373 174.900 -0.185 0.000 0.997 80 G CA 0.847 45.830 45.100 -0.196 0.000 0.708 80 G HN -0.522 7.427 8.290 -0.280 0.173 0.520 81 K N 0.785 121.045 120.400 -0.234 0.000 2.110 81 K HA 0.355 nan 4.320 nan 0.000 0.263 81 K C -1.434 175.070 176.600 -0.161 0.000 0.975 81 K CA -2.863 53.311 56.287 -0.189 0.000 0.895 81 K CB 0.652 33.024 32.500 -0.214 0.000 1.060 81 K HN -0.287 7.730 8.250 -0.308 0.048 0.448 82 P HA -0.024 nan 4.420 nan 0.000 0.268 82 P C -0.536 176.662 177.300 -0.170 0.000 1.205 82 P CA -0.092 62.938 63.100 -0.116 0.000 0.771 82 P CB 1.012 32.662 31.700 -0.083 0.000 0.858 83 G N -0.103 108.602 108.800 -0.158 0.000 2.702 83 G HA2 0.138 nan 3.960 nan 0.000 0.254 83 G HA3 0.138 nan 3.960 nan 0.000 0.254 83 G C -0.987 173.786 174.900 -0.212 0.000 1.380 83 G CA -1.339 43.606 45.100 -0.257 0.000 1.042 83 G HN -0.123 8.107 8.290 -0.100 0.000 0.557 84 F N -1.504 118.422 119.950 -0.040 0.000 2.545 84 F HA -0.078 nan 4.527 nan 0.000 0.348 84 F C 0.260 176.074 175.800 0.024 0.000 1.163 84 F CA 0.550 58.550 58.000 -0.001 0.000 1.331 84 F CB 0.658 39.661 39.000 0.004 0.000 1.138 84 F HN -0.258 7.916 8.300 -0.209 0.000 0.602 85 K N 0.458 121.028 120.400 0.283 0.000 2.336 85 K HA -0.168 nan 4.320 nan 0.000 0.262 85 K C -1.339 175.346 176.600 0.142 0.000 0.992 85 K CA 0.012 56.397 56.287 0.163 0.000 0.927 85 K CB 0.944 33.529 32.500 0.142 0.000 0.956 85 K HN 0.376 8.747 8.250 0.351 0.090 0.495 86 Q N 1.341 121.194 119.800 0.088 0.000 2.304 86 Q HA -0.001 nan 4.340 nan 0.000 0.260 86 Q C -0.471 175.559 176.000 0.050 0.000 0.965 86 Q CA 0.443 56.285 55.803 0.066 0.000 0.898 86 Q CB 0.404 29.170 28.738 0.046 0.000 1.196 86 Q HN 0.218 8.532 8.270 0.073 0.000 0.402 87 G N 0.000 108.823 108.800 0.038 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 nan 3.960 nan 0.000 0.244 87 G CA 0.000 45.113 45.100 0.022 0.000 0.502 87 G HN 0.000 8.313 8.290 0.039 0.000 0.925