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 2pvd_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAAMKNFAEQ YAKRTDTYFC SDLSVTAVVI EGLARHKEEL GSPLCPCRHY DATA SEQUENCE ADKEAEVKNT FWNCPCVPMR ERKECHCMLF LTPDNDFAGD AQGIPMETLE DATA SEQUENCE EKKASMA 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.893 176.870 0.038 0.000 1.165 11 L CA 0.000 54.854 54.840 0.024 0.000 0.813 11 L CB 0.000 42.065 42.059 0.010 0.000 0.961 12 A N 0.411 123.254 122.820 0.037 0.000 1.929 12 A HA 0.306 4.627 4.320 0.003 0.000 0.216 12 A C 2.183 179.809 177.584 0.069 0.000 1.176 12 A CA 1.880 53.944 52.037 0.046 0.000 0.628 12 A CB -0.738 18.284 19.000 0.037 0.000 0.816 12 A HN 0.608 nan 8.150 nan 0.000 0.444 13 A N -1.277 121.586 122.820 0.070 0.000 1.929 13 A HA -0.017 4.304 4.320 0.003 0.000 0.216 13 A C 2.089 179.765 177.584 0.153 0.000 1.176 13 A CA 1.968 54.061 52.037 0.094 0.000 0.628 13 A CB -0.403 18.636 19.000 0.064 0.000 0.816 13 A HN 0.444 nan 8.150 nan 0.000 0.444 14 M N 0.079 119.763 119.600 0.140 0.000 2.175 14 M HA -0.033 4.449 4.480 0.003 0.000 0.264 14 M C 1.937 178.379 176.300 0.237 0.000 1.063 14 M CA 1.804 57.234 55.300 0.217 0.000 1.119 14 M CB -0.440 32.242 32.600 0.137 0.000 1.377 14 M HN 0.481 nan 8.290 nan 0.000 0.415 15 K N -0.481 120.001 120.400 0.137 0.000 2.026 15 K HA -0.220 4.101 4.320 0.003 0.000 0.208 15 K C 2.003 178.689 176.600 0.143 0.000 1.048 15 K CA 1.819 58.168 56.287 0.103 0.000 0.929 15 K CB -0.521 32.018 32.500 0.065 0.000 0.713 15 K HN 0.552 nan 8.250 nan 0.000 0.439 16 N N -0.340 118.449 118.700 0.148 0.000 2.120 16 N HA -0.194 4.548 4.740 0.003 0.000 0.188 16 N C 1.990 177.608 175.510 0.179 0.000 1.024 16 N CA 1.164 54.300 53.050 0.144 0.000 0.852 16 N CB -0.163 38.398 38.487 0.124 0.000 1.003 16 N HN 0.230 nan 8.380 nan 0.000 0.424 17 F N 2.020 122.047 119.950 0.128 0.000 2.069 17 F HA -0.133 4.395 4.527 0.003 0.000 0.298 17 F C 2.306 178.267 175.800 0.268 0.000 1.113 17 F CA 1.679 59.772 58.000 0.154 0.000 1.214 17 F CB -0.921 38.149 39.000 0.116 0.000 0.978 17 F HN 0.072 nan 8.300 nan 0.000 0.474 18 A N 0.393 123.046 122.820 -0.278 0.000 1.883 18 A HA -0.217 4.105 4.320 0.003 0.000 0.217 18 A C 2.141 179.877 177.584 0.253 0.000 1.186 18 A CA 1.920 53.922 52.037 -0.058 0.000 0.624 18 A CB -1.051 18.031 19.000 0.137 0.000 0.822 18 A HN 0.623 nan 8.150 nan 0.000 0.444 19 E N -0.048 120.302 120.200 0.250 0.000 2.085 19 E HA -0.277 4.075 4.350 0.003 0.000 0.194 19 E C 2.346 178.925 176.600 -0.035 0.000 0.994 19 E CA 1.532 58.010 56.400 0.130 0.000 0.801 19 E CB -0.298 29.482 29.700 0.133 0.000 0.743 19 E HN 0.952 nan 8.360 nan 0.000 0.453 20 Q N 0.032 119.824 119.800 -0.013 0.000 2.083 20 Q HA -0.188 4.154 4.340 0.003 0.000 0.198 20 Q C 2.012 177.960 176.000 -0.087 0.000 0.969 20 Q CA 1.190 56.972 55.803 -0.035 0.000 0.838 20 Q CB -0.575 28.186 28.738 0.038 0.000 0.900 20 Q HN 0.294 nan 8.270 nan 0.000 0.436 21 Y N 1.802 121.938 120.300 -0.274 0.000 2.224 21 Y HA -0.109 4.443 4.550 0.002 0.000 0.289 21 Y C 2.537 178.189 175.900 -0.413 0.000 1.146 21 Y CA 1.176 59.043 58.100 -0.389 0.000 1.182 21 Y CB -0.489 37.545 38.460 -0.709 0.000 0.983 21 Y HN 0.251 nan 8.280 nan 0.000 0.524 22 A N 0.037 122.690 122.820 -0.278 0.000 1.933 22 A HA -0.206 4.116 4.320 0.003 0.000 0.218 22 A C 2.172 179.507 177.584 -0.415 0.000 1.175 22 A CA 2.013 53.868 52.037 -0.304 0.000 0.628 22 A CB -0.460 18.352 19.000 -0.314 0.000 0.814 22 A HN 0.519 nan 8.150 nan 0.000 0.444 23 K N -0.998 119.189 120.400 -0.356 0.000 2.167 23 K HA -0.015 4.307 4.320 0.003 0.000 0.203 23 K C 2.286 178.714 176.600 -0.287 0.000 1.052 23 K CA 0.974 57.071 56.287 -0.316 0.000 0.956 23 K CB -0.105 32.258 32.500 -0.229 0.000 0.735 23 K HN 0.436 nan 8.250 nan 0.000 0.451 24 R N 1.260 121.570 120.500 -0.316 0.000 2.115 24 R HA -0.092 4.249 4.340 0.003 0.000 0.230 24 R C 1.461 177.540 176.300 -0.369 0.000 1.111 24 R CA 1.877 57.794 56.100 -0.305 0.000 0.976 24 R CB -0.028 30.092 30.300 -0.300 0.000 0.870 24 R HN 0.254 nan 8.270 nan 0.000 0.445 25 T N -2.629 111.620 114.554 -0.508 0.000 3.069 25 T HA 0.116 4.468 4.350 0.003 0.000 0.252 25 T C -0.120 174.420 174.700 -0.266 0.000 1.053 25 T CA -0.012 61.825 62.100 -0.438 0.000 0.964 25 T CB 0.218 68.695 68.868 -0.651 0.000 1.005 25 T HN 0.228 nan 8.240 nan 0.000 0.532 26 D N 2.228 122.474 120.400 -0.258 0.000 2.723 26 D HA -0.128 4.514 4.640 0.003 0.000 0.236 26 D C 0.081 176.324 176.300 -0.095 0.000 1.138 26 D CA 1.465 55.362 54.000 -0.171 0.000 0.676 26 D CB -1.895 38.861 40.800 -0.073 0.000 1.069 26 D HN 0.779 nan 8.370 nan 0.000 0.430 27 T N -2.951 111.488 114.554 -0.192 0.000 2.930 27 T HA 0.711 5.063 4.350 0.003 0.000 0.290 27 T C -0.326 174.285 174.700 -0.149 0.000 1.052 27 T CA -0.782 61.327 62.100 0.014 0.000 1.017 27 T CB 2.169 71.080 68.868 0.072 0.000 1.137 27 T HN 0.011 nan 8.240 nan 0.000 0.511 28 Y N -0.748 119.564 120.300 0.019 0.000 2.598 28 Y HA 0.618 5.170 4.550 0.003 0.000 0.340 28 Y C 0.057 176.033 175.900 0.126 0.000 1.038 28 Y CA -1.849 56.233 58.100 -0.029 0.000 1.100 28 Y CB 1.380 39.836 38.460 -0.007 0.000 1.281 28 Y HN 0.674 nan 8.280 nan 0.000 0.488 29 F N 0.009 120.080 119.950 0.202 0.000 2.378 29 F HA 0.248 4.776 4.527 0.002 0.000 0.319 29 F C 0.821 176.690 175.800 0.114 0.000 1.155 29 F CA -0.865 57.195 58.000 0.101 0.000 1.157 29 F CB 0.609 39.639 39.000 0.050 0.000 1.252 29 F HN 0.385 nan 8.300 nan 0.000 0.550 30 C N 2.180 121.641 119.300 0.268 0.000 2.657 30 C HA -0.018 4.444 4.460 0.003 0.000 0.420 30 C C 1.932 177.022 174.990 0.166 0.000 1.323 30 C CA 0.132 59.256 59.018 0.177 0.000 1.894 30 C CB -0.145 27.640 27.740 0.075 0.000 2.681 30 C HN 1.005 nan 8.230 nan 0.000 0.613 31 S N 2.092 117.884 115.700 0.154 0.000 2.402 31 S HA -0.198 4.274 4.470 0.003 0.000 0.233 31 S C 0.408 175.062 174.600 0.090 0.000 1.030 31 S CA 1.524 59.795 58.200 0.119 0.000 1.003 31 S CB -0.381 62.883 63.200 0.107 0.000 0.813 31 S HN 0.941 nan 8.310 nan 0.000 0.477 32 D N 0.742 121.185 120.400 0.072 0.000 2.443 32 D HA 0.320 4.962 4.640 0.003 0.000 0.221 32 D C 0.792 177.099 176.300 0.012 0.000 1.097 32 D CA -0.451 53.571 54.000 0.036 0.000 0.865 32 D CB 0.284 41.096 40.800 0.020 0.000 1.034 32 D HN 0.201 nan 8.370 nan 0.000 0.511 33 L N 2.488 123.719 121.223 0.014 0.000 2.447 33 L HA -0.161 4.181 4.340 0.003 0.000 0.225 33 L C 2.255 179.082 176.870 -0.071 0.000 1.148 33 L CA 1.026 55.850 54.840 -0.027 0.000 0.808 33 L CB -0.551 41.508 42.059 -0.000 0.000 0.928 33 L HN 0.427 nan 8.230 nan 0.000 0.448 34 S N -1.031 114.639 115.700 -0.050 0.000 2.402 34 S HA -0.116 4.356 4.470 0.003 0.000 0.229 34 S C 1.887 176.438 174.600 -0.083 0.000 1.021 34 S CA 0.948 59.112 58.200 -0.060 0.000 0.974 34 S CB -0.643 62.532 63.200 -0.041 0.000 0.800 34 S HN 0.198 nan 8.310 nan 0.000 0.484 35 V N 2.510 122.374 119.914 -0.084 0.000 2.261 35 V HA -0.178 3.944 4.120 0.003 0.000 0.246 35 V C 2.897 178.902 176.094 -0.148 0.000 1.047 35 V CA 2.314 64.552 62.300 -0.103 0.000 1.015 35 V CB -1.694 30.073 31.823 -0.094 0.000 0.642 35 V HN 0.583 nan 8.190 nan 0.000 0.446 36 T N 0.673 115.114 114.554 -0.189 0.000 2.684 36 T HA -0.221 4.130 4.350 0.003 0.000 0.267 36 T C 2.087 176.611 174.700 -0.293 0.000 1.036 36 T CA 1.771 63.674 62.100 -0.328 0.000 1.148 36 T CB -0.546 68.011 68.868 -0.518 0.000 0.863 36 T HN 0.578 nan 8.240 nan 0.000 0.436 37 A N 1.117 123.810 122.820 -0.212 0.000 1.883 37 A HA -0.087 4.235 4.320 0.003 0.000 0.217 37 A C 2.632 180.141 177.584 -0.125 0.000 1.186 37 A CA 1.670 53.613 52.037 -0.156 0.000 0.624 37 A CB -1.178 17.758 19.000 -0.106 0.000 0.822 37 A HN 0.352 nan 8.150 nan 0.000 0.444 38 V N -0.248 119.599 119.914 -0.112 0.000 2.332 38 V HA -0.260 3.862 4.120 0.003 0.000 0.248 38 V C 2.580 178.616 176.094 -0.097 0.000 1.055 38 V CA 2.120 64.365 62.300 -0.092 0.000 1.038 38 V CB -0.834 30.940 31.823 -0.083 0.000 0.651 38 V HN 0.395 nan 8.190 nan 0.000 0.450 39 V N -0.303 119.538 119.914 -0.123 0.000 2.358 39 V HA -0.227 3.894 4.120 0.003 0.000 0.246 39 V C 2.165 178.205 176.094 -0.090 0.000 1.047 39 V CA 2.044 64.276 62.300 -0.113 0.000 1.035 39 V CB -0.512 31.214 31.823 -0.162 0.000 0.658 39 V HN 0.436 nan 8.190 nan 0.000 0.452 40 I N 0.162 120.661 120.570 -0.119 0.000 2.226 40 I HA -0.267 3.905 4.170 0.003 0.000 0.245 40 I C 2.640 178.736 176.117 -0.035 0.000 1.100 40 I CA 2.005 63.265 61.300 -0.067 0.000 1.374 40 I CB -0.362 37.577 38.000 -0.103 0.000 1.057 40 I HN 0.425 nan 8.210 nan 0.000 0.413 41 E N 1.164 121.330 120.200 -0.057 0.000 2.110 41 E HA -0.196 4.155 4.350 0.003 0.000 0.193 41 E C 2.267 178.832 176.600 -0.058 0.000 0.988 41 E CA 1.374 57.745 56.400 -0.049 0.000 0.804 41 E CB -0.191 29.475 29.700 -0.057 0.000 0.745 41 E HN 0.509 nan 8.360 nan 0.000 0.458 42 G N 1.055 109.812 108.800 -0.071 0.000 2.408 42 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 42 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 42 G C 1.576 176.430 174.900 -0.077 0.000 1.150 42 G CA 0.483 45.517 45.100 -0.110 0.000 0.776 42 G HN 0.188 nan 8.290 nan 0.000 0.542 43 L N 0.614 121.843 121.223 0.011 0.000 2.027 43 L HA -0.035 4.307 4.340 0.003 0.000 0.206 43 L C 3.432 180.337 176.870 0.059 0.000 1.074 43 L CA 1.022 55.911 54.840 0.081 0.000 0.745 43 L CB -0.431 41.689 42.059 0.103 0.000 0.898 43 L HN 0.295 nan 8.230 nan 0.000 0.433 44 A N 0.087 122.924 122.820 0.028 0.000 1.883 44 A HA -0.290 4.031 4.320 0.003 0.000 0.217 44 A C 2.394 179.982 177.584 0.007 0.000 1.186 44 A CA 2.099 54.148 52.037 0.020 0.000 0.624 44 A CB -0.645 18.362 19.000 0.011 0.000 0.822 44 A HN 0.347 nan 8.150 nan 0.000 0.444 45 R N -1.614 118.868 120.500 -0.030 0.000 2.083 45 R HA -0.194 4.147 4.340 0.003 0.000 0.237 45 R C 2.226 178.521 176.300 -0.008 0.000 1.137 45 R CA 1.779 57.845 56.100 -0.056 0.000 0.951 45 R CB -0.409 29.808 30.300 -0.138 0.000 0.851 45 R HN 0.640 nan 8.270 nan 0.000 0.434 46 H N 0.209 119.280 119.070 0.001 0.000 2.387 46 H HA -0.112 4.445 4.556 0.003 0.000 0.299 46 H C 1.843 177.160 175.328 -0.019 0.000 1.090 46 H CA 1.600 57.645 56.048 -0.006 0.000 1.332 46 H CB -0.054 29.708 29.762 0.000 0.000 1.386 46 H HN 0.231 nan 8.280 nan 0.000 0.516 47 K N 1.031 121.496 120.400 0.108 0.000 2.211 47 K HA -0.119 4.202 4.320 0.003 0.000 0.203 47 K C 1.665 178.280 176.600 0.025 0.000 1.050 47 K CA 1.185 57.495 56.287 0.038 0.000 0.945 47 K CB 0.270 32.776 32.500 0.009 0.000 0.732 47 K HN 0.391 nan 8.250 nan 0.000 0.451 48 E N 0.402 120.620 120.200 0.031 0.000 2.033 48 E HA -0.141 4.210 4.350 0.003 0.000 0.189 48 E C 1.796 178.409 176.600 0.022 0.000 0.979 48 E CA 1.176 57.587 56.400 0.018 0.000 0.802 48 E CB 0.045 29.753 29.700 0.012 0.000 0.763 48 E HN 0.406 nan 8.360 nan 0.000 0.449 49 E N 0.491 120.715 120.200 0.040 0.000 2.208 49 E HA -0.066 4.286 4.350 0.003 0.000 0.193 49 E C 1.849 178.468 176.600 0.031 0.000 0.988 49 E CA 0.710 57.135 56.400 0.041 0.000 0.828 49 E CB 0.193 29.934 29.700 0.069 0.000 0.763 49 E HN 0.244 nan 8.360 nan 0.000 0.478 50 L N -1.698 119.542 121.223 0.029 0.000 2.717 50 L HA 0.327 4.669 4.340 0.003 0.000 0.239 50 L C 1.573 178.432 176.870 -0.018 0.000 1.086 50 L CA 0.371 55.206 54.840 -0.009 0.000 0.897 50 L CB 0.661 42.691 42.059 -0.049 0.000 1.214 50 L HN 0.296 nan 8.230 nan 0.000 0.508 51 G N 0.101 108.897 108.800 -0.008 0.000 2.241 51 G HA2 -0.246 3.715 3.960 0.003 0.000 0.244 51 G HA3 -0.246 3.715 3.960 0.003 0.000 0.244 51 G C 0.259 175.142 174.900 -0.029 0.000 0.998 51 G CA 0.231 45.321 45.100 -0.017 0.000 0.621 51 G HN 0.297 nan 8.290 nan 0.000 0.519 52 S N 0.860 116.539 115.700 -0.035 0.000 2.568 52 S HA 0.643 5.114 4.470 0.003 0.000 0.293 52 S C -2.879 171.699 174.600 -0.037 0.000 1.089 52 S CA -1.102 57.068 58.200 -0.051 0.000 0.945 52 S CB 2.788 65.951 63.200 -0.062 0.000 1.077 52 S HN 0.038 nan 8.310 nan 0.000 0.485 53 P HA 0.170 nan 4.420 nan 0.000 0.238 53 P C -0.451 176.867 177.300 0.029 0.000 1.714 53 P CA -0.363 62.728 63.100 -0.014 0.000 0.908 53 P CB -0.441 31.192 31.700 -0.111 0.000 1.893 54 L N 1.014 122.226 121.223 -0.018 0.000 2.540 54 L HA -0.008 4.334 4.340 0.003 0.000 0.276 54 L C 0.376 177.307 176.870 0.101 0.000 1.212 54 L CA -0.124 54.663 54.840 -0.088 0.000 0.893 54 L CB -0.174 41.605 42.059 -0.466 0.000 1.138 54 L HN 0.200 nan 8.230 nan 0.000 0.491 55 C N 8.677 128.114 119.300 0.229 0.000 2.523 55 C HA 0.127 4.589 4.460 0.003 0.000 0.406 55 C C -0.794 174.424 174.990 0.379 0.000 1.449 55 C CA -0.662 58.529 59.018 0.289 0.000 1.588 55 C CB -0.288 27.623 27.740 0.285 0.000 2.514 55 C HN 0.848 nan 8.230 nan 0.000 0.606 56 P HA 0.114 nan 4.420 nan 0.000 0.251 56 P C 0.468 177.872 177.300 0.173 0.000 1.223 56 P CA 0.590 63.891 63.100 0.336 0.000 0.796 56 P CB -0.131 31.633 31.700 0.106 0.000 1.068 57 C N 1.099 120.452 119.300 0.088 0.000 2.353 57 C HA 0.378 4.840 4.460 0.003 0.000 0.338 57 C C 0.974 175.962 174.990 -0.003 0.000 1.343 57 C CA -0.349 58.687 59.018 0.030 0.000 1.760 57 C CB -1.901 25.819 27.740 -0.034 0.000 2.111 57 C HN 0.168 nan 8.230 nan 0.000 0.576 58 R N -0.897 119.537 120.500 -0.110 0.000 2.817 58 R HA 0.420 4.762 4.340 0.003 0.000 0.268 58 R C -1.144 174.932 176.300 -0.374 0.000 1.027 58 R CA -0.666 55.169 56.100 -0.441 0.000 0.928 58 R CB 1.325 31.090 30.300 -0.892 0.000 1.228 58 R HN 0.503 nan 8.270 nan 0.000 0.469 59 H N 0.685 119.397 119.070 -0.597 0.000 2.481 59 H HA 0.330 4.888 4.556 0.003 0.000 0.333 59 H C -0.998 174.025 175.328 -0.508 0.000 1.066 59 H CA -0.564 55.249 56.048 -0.392 0.000 1.209 59 H CB 1.206 30.849 29.762 -0.199 0.000 1.445 59 H HN 0.360 nan 8.280 nan 0.000 0.488 60 Y N 0.016 120.350 120.300 0.056 0.000 2.509 60 Y HA 0.385 4.937 4.550 0.004 0.000 0.341 60 Y C 0.784 176.693 175.900 0.015 0.000 1.038 60 Y CA -0.838 57.273 58.100 0.018 0.000 1.089 60 Y CB 1.634 40.090 38.460 -0.006 0.000 1.241 60 Y HN 0.692 nan 8.280 nan 0.000 0.468 61 A N -0.007 122.920 122.820 0.178 0.000 1.997 61 A HA 0.034 4.356 4.320 0.003 0.000 0.212 61 A C 0.298 177.933 177.584 0.086 0.000 1.178 61 A CA 1.107 53.203 52.037 0.098 0.000 0.698 61 A CB 0.139 19.182 19.000 0.071 0.000 0.842 61 A HN 0.668 nan 8.150 nan 0.000 0.458 62 D N -0.584 119.876 120.400 0.100 0.000 2.405 62 D HA 0.244 4.886 4.640 0.003 0.000 0.264 62 D C 0.368 176.671 176.300 0.006 0.000 1.240 62 D CA -0.212 53.817 54.000 0.048 0.000 0.893 62 D CB 0.423 41.245 40.800 0.035 0.000 1.198 62 D HN 0.177 nan 8.370 nan 0.000 0.514 63 K N 0.667 121.052 120.400 -0.025 0.000 2.113 63 K HA -0.230 4.091 4.320 0.003 0.000 0.208 63 K C 1.464 177.959 176.600 -0.175 0.000 1.047 63 K CA 1.231 57.404 56.287 -0.190 0.000 0.928 63 K CB 0.329 32.733 32.500 -0.159 0.000 0.716 63 K HN 0.195 nan 8.250 nan 0.000 0.446 64 E N 0.882 121.030 120.200 -0.085 0.000 2.106 64 E HA -0.118 4.233 4.350 0.003 0.000 0.192 64 E C 1.765 178.334 176.600 -0.052 0.000 0.984 64 E CA 1.336 57.697 56.400 -0.065 0.000 0.806 64 E CB -0.086 29.594 29.700 -0.033 0.000 0.750 64 E HN 0.300 nan 8.360 nan 0.000 0.458 65 A N 0.880 123.680 122.820 -0.033 0.000 1.898 65 A HA -0.144 4.178 4.320 0.003 0.000 0.216 65 A C 2.024 179.602 177.584 -0.011 0.000 1.181 65 A CA 1.430 53.460 52.037 -0.012 0.000 0.620 65 A CB -0.528 18.477 19.000 0.009 0.000 0.819 65 A HN 0.199 nan 8.150 nan 0.000 0.442 66 E N 0.056 120.238 120.200 -0.031 0.000 2.097 66 E HA -0.162 4.190 4.350 0.003 0.000 0.196 66 E C 2.166 178.749 176.600 -0.028 0.000 1.000 66 E CA 1.466 57.858 56.400 -0.014 0.000 0.804 66 E CB -0.691 28.902 29.700 -0.179 0.000 0.740 66 E HN 0.387 nan 8.360 nan 0.000 0.454 67 V N 1.909 121.767 119.914 -0.093 0.000 2.343 67 V HA -0.226 3.896 4.120 0.003 0.000 0.247 67 V C 2.267 178.342 176.094 -0.031 0.000 1.051 67 V CA 1.574 63.829 62.300 -0.074 0.000 1.036 67 V CB -0.342 31.423 31.823 -0.096 0.000 0.654 67 V HN 0.153 nan 8.190 nan 0.000 0.451 68 K N 0.279 120.666 120.400 -0.023 0.000 2.148 68 K HA -0.105 4.217 4.320 0.003 0.000 0.204 68 K C 1.971 178.575 176.600 0.006 0.000 1.050 68 K CA 1.072 57.354 56.287 -0.010 0.000 0.942 68 K CB -0.733 31.762 32.500 -0.008 0.000 0.724 68 K HN 0.524 nan 8.250 nan 0.000 0.446 69 N N 1.161 119.874 118.700 0.022 0.000 2.250 69 N HA -0.154 4.588 4.740 0.003 0.000 0.181 69 N C 0.443 175.986 175.510 0.056 0.000 1.017 69 N CA 2.309 55.386 53.050 0.044 0.000 0.866 69 N CB 0.283 38.809 38.487 0.065 0.000 0.985 69 N HN 0.313 nan 8.380 nan 0.000 0.429 70 T N -3.614 110.973 114.554 0.055 0.000 7.013 70 T HA -0.262 4.090 4.350 0.003 0.000 0.288 70 T C 0.913 175.642 174.700 0.048 0.000 2.146 70 T CA 1.169 63.291 62.100 0.036 0.000 3.498 70 T CB -2.851 66.014 68.868 -0.004 0.000 1.517 70 T HN 0.258 nan 8.240 nan 0.000 1.113 71 F N 0.802 120.705 119.950 -0.079 0.000 2.087 71 F HA 0.128 4.656 4.527 0.002 0.000 0.299 71 F C 1.714 177.364 175.800 -0.250 0.000 1.100 71 F CA 2.110 59.977 58.000 -0.221 0.000 1.226 71 F CB -0.290 38.510 39.000 -0.333 0.000 0.983 71 F HN 0.484 nan 8.300 nan 0.000 0.479 72 W N 0.607 122.069 121.300 0.269 0.000 3.330 72 W HA 0.151 4.812 4.660 0.002 0.000 0.348 72 W C 0.100 176.660 176.519 0.068 0.000 1.205 72 W CA -0.746 56.725 57.345 0.210 0.000 1.841 72 W CB -0.298 29.381 29.460 0.366 0.000 1.084 72 W HN -0.256 nan 8.180 nan 0.000 0.665 73 N N 0.986 119.788 118.700 0.170 0.000 2.470 73 N HA 0.030 4.771 4.740 0.003 0.000 0.268 73 N C -0.276 175.262 175.510 0.047 0.000 1.136 73 N CA 0.010 53.099 53.050 0.066 0.000 0.961 73 N CB 0.895 39.373 38.487 -0.014 0.000 1.067 73 N HN -0.099 nan 8.380 nan 0.000 0.468 74 C N 5.285 124.623 119.300 0.064 0.000 2.648 74 C HA 0.228 4.689 4.460 0.003 0.000 0.419 74 C C -1.818 173.110 174.990 -0.104 0.000 1.352 74 C CA -1.217 57.851 59.018 0.083 0.000 1.816 74 C CB -0.427 27.432 27.740 0.198 0.000 2.598 74 C HN 0.580 nan 8.230 nan 0.000 0.598 75 P HA 0.220 nan 4.420 nan 0.000 0.282 75 P C 0.117 177.394 177.300 -0.038 0.000 1.274 75 P CA -0.149 62.921 63.100 -0.049 0.000 0.770 75 P CB 0.091 31.506 31.700 -0.477 0.000 0.867 76 C N 1.690 121.018 119.300 0.047 0.000 2.705 76 C HA 0.119 4.580 4.460 0.003 0.000 0.348 76 C C 2.197 177.010 174.990 -0.295 0.000 1.386 76 C CA -0.549 58.409 59.018 -0.100 0.000 2.361 76 C CB -0.902 26.887 27.740 0.082 0.000 2.486 76 C HN 0.462 nan 8.230 nan 0.000 0.728 77 V N 2.502 121.989 119.914 -0.712 0.000 2.287 77 V HA -0.122 4.000 4.120 0.003 0.000 0.248 77 V C -0.167 175.686 176.094 -0.403 0.000 1.053 77 V CA 2.617 64.500 62.300 -0.695 0.000 1.027 77 V CB -1.798 29.251 31.823 -1.290 0.000 0.646 77 V HN 0.778 nan 8.190 nan 0.000 0.447 78 P HA -0.166 nan 4.420 nan 0.000 0.218 78 P C 1.820 179.135 177.300 0.025 0.000 1.148 78 P CA 1.439 64.490 63.100 -0.081 0.000 0.822 78 P CB -0.076 31.651 31.700 0.045 0.000 0.784 79 M N -1.076 118.556 119.600 0.053 0.000 2.193 79 M HA -0.014 4.468 4.480 0.003 0.000 0.265 79 M C 1.958 178.320 176.300 0.103 0.000 1.071 79 M CA 1.711 57.093 55.300 0.138 0.000 1.140 79 M CB -0.549 32.190 32.600 0.232 0.000 1.369 79 M HN -0.301 nan 8.290 nan 0.000 0.423 80 R N -0.343 120.184 120.500 0.045 0.000 2.115 80 R HA -0.083 4.259 4.340 0.003 0.000 0.230 80 R C 1.952 178.261 176.300 0.016 0.000 1.111 80 R CA 1.655 57.786 56.100 0.052 0.000 0.976 80 R CB -0.176 30.122 30.300 -0.004 0.000 0.870 80 R HN 0.561 nan 8.270 nan 0.000 0.445 81 E N -0.390 119.801 120.200 -0.014 0.000 2.162 81 E HA 0.010 4.361 4.350 0.003 0.000 0.193 81 E C 1.400 178.007 176.600 0.012 0.000 0.953 81 E CA 0.465 56.859 56.400 -0.010 0.000 0.849 81 E CB 0.393 30.076 29.700 -0.028 0.000 0.810 81 E HN 0.194 nan 8.360 nan 0.000 0.470 82 R N 0.343 120.859 120.500 0.027 0.000 2.508 82 R HA 0.220 4.561 4.340 0.003 0.000 0.300 82 R C -0.040 176.299 176.300 0.065 0.000 0.970 82 R CA -0.075 56.052 56.100 0.046 0.000 1.102 82 R CB 0.520 30.855 30.300 0.057 0.000 1.246 82 R HN -0.070 nan 8.270 nan 0.000 0.539 83 K N 1.515 121.959 120.400 0.073 0.000 3.071 83 K HA -0.192 4.129 4.320 0.003 0.000 0.265 83 K C -1.025 175.659 176.600 0.140 0.000 1.060 83 K CA 0.957 57.301 56.287 0.096 0.000 0.767 83 K CB -0.989 31.548 32.500 0.062 0.000 1.241 83 K HN 0.378 nan 8.250 nan 0.000 0.486 84 E N 0.467 120.761 120.200 0.156 0.000 2.113 84 E HA 0.225 4.577 4.350 0.003 0.000 0.273 84 E C -0.823 175.929 176.600 0.253 0.000 0.924 84 E CA -0.495 56.020 56.400 0.192 0.000 0.764 84 E CB 1.494 31.300 29.700 0.177 0.000 1.104 84 E HN 0.283 nan 8.360 nan 0.000 0.406 85 C N 4.997 124.453 119.300 0.259 0.000 2.362 85 C HA 0.258 4.720 4.460 0.003 0.000 0.309 85 C C 1.284 176.369 174.990 0.158 0.000 1.110 85 C CA -0.602 58.563 59.018 0.246 0.000 1.485 85 C CB -1.286 26.629 27.740 0.291 0.000 1.949 85 C HN 1.013 nan 8.230 nan 0.000 0.419 86 H N 0.997 120.182 119.070 0.192 0.000 2.518 86 H HA -0.043 4.515 4.556 0.003 0.000 0.289 86 H C 1.561 176.922 175.328 0.056 0.000 1.051 86 H CA 1.840 57.960 56.048 0.119 0.000 1.280 86 H CB -0.358 29.471 29.762 0.112 0.000 1.380 86 H HN 0.597 nan 8.280 nan 0.000 0.566 87 C N 0.307 119.320 119.300 -0.479 0.000 2.448 87 C HA 0.132 4.593 4.460 0.003 0.000 0.280 87 C C 1.278 176.175 174.990 -0.155 0.000 1.398 87 C CA 0.798 59.614 59.018 -0.336 0.000 1.774 87 C CB -0.994 26.553 27.740 -0.322 0.000 1.888 87 C HN 0.885 nan 8.230 nan 0.000 0.519 88 M N -1.355 118.200 119.600 -0.075 0.000 2.705 88 M HA -0.202 4.280 4.480 0.003 0.000 0.213 88 M C 0.486 176.750 176.300 -0.060 0.000 0.480 88 M CA 0.048 55.337 55.300 -0.018 0.000 0.656 88 M CB -1.367 31.200 32.600 -0.055 0.000 2.443 88 M HN 0.394 nan 8.290 nan 0.000 0.703 89 L N -0.241 120.899 121.223 -0.138 0.000 2.189 89 L HA 0.382 4.723 4.340 0.003 0.000 0.199 89 L C 0.297 177.031 176.870 -0.228 0.000 1.074 89 L CA 1.843 56.476 54.840 -0.346 0.000 0.783 89 L CB 0.290 41.952 42.059 -0.662 0.000 0.955 89 L HN 0.236 nan 8.230 nan 0.000 0.460 90 F N 1.551 121.624 119.950 0.205 0.000 2.332 90 F HA 0.491 5.020 4.527 0.003 0.000 0.368 90 F C -0.548 175.360 175.800 0.181 0.000 1.110 90 F CA -0.682 57.447 58.000 0.216 0.000 1.087 90 F CB 0.730 39.859 39.000 0.216 0.000 1.235 90 F HN -0.203 nan 8.300 nan 0.000 0.470 91 L N 2.921 124.350 121.223 0.344 0.000 2.329 91 L HA 0.530 4.872 4.340 0.003 0.000 0.279 91 L C 0.288 177.304 176.870 0.243 0.000 1.014 91 L CA -1.019 53.981 54.840 0.266 0.000 0.814 91 L CB 2.195 44.403 42.059 0.247 0.000 1.257 91 L HN 0.574 nan 8.230 nan 0.000 0.424 92 T N -1.160 113.502 114.554 0.180 0.000 2.918 92 T HA 0.154 4.505 4.350 0.003 0.000 0.302 92 T C -1.918 172.839 174.700 0.094 0.000 1.045 92 T CA -1.400 60.783 62.100 0.139 0.000 1.114 92 T CB 0.907 69.831 68.868 0.093 0.000 0.965 92 T HN 0.363 nan 8.240 nan 0.000 0.540 93 P HA -0.181 nan 4.420 nan 0.000 0.217 93 P C 1.283 178.525 177.300 -0.096 0.000 1.151 93 P CA 1.382 64.420 63.100 -0.103 0.000 0.849 93 P CB -0.031 31.617 31.700 -0.087 0.000 0.787 94 D N -2.387 117.987 120.400 -0.044 0.000 2.312 94 D HA -0.105 4.536 4.640 0.003 0.000 0.211 94 D C 0.704 176.968 176.300 -0.061 0.000 0.964 94 D CA 0.389 54.358 54.000 -0.051 0.000 0.877 94 D CB -1.446 39.337 40.800 -0.028 0.000 0.924 94 D HN 0.098 nan 8.370 nan 0.000 0.515 95 N N 1.392 120.073 118.700 -0.032 0.000 2.412 95 N HA -0.085 4.657 4.740 0.003 0.000 0.258 95 N C 0.230 175.655 175.510 -0.142 0.000 1.236 95 N CA 0.049 53.072 53.050 -0.045 0.000 0.882 95 N CB 0.979 39.506 38.487 0.066 0.000 1.066 95 N HN -0.094 nan 8.380 nan 0.000 0.465 96 D N 3.088 123.291 120.400 -0.329 0.000 2.149 96 D HA -0.179 4.463 4.640 0.003 0.000 0.198 96 D C 1.028 177.073 176.300 -0.426 0.000 0.990 96 D CA 1.470 55.189 54.000 -0.469 0.000 0.839 96 D CB -0.112 40.245 40.800 -0.738 0.000 0.948 96 D HN 0.621 nan 8.370 nan 0.000 0.460 97 F N 0.466 120.429 119.950 0.021 0.000 2.797 97 F HA 0.285 4.813 4.527 0.001 0.000 0.302 97 F C 1.190 177.014 175.800 0.041 0.000 1.130 97 F CA -0.418 57.599 58.000 0.028 0.000 1.387 97 F CB -0.063 38.957 39.000 0.033 0.000 1.107 97 F HN -0.208 nan 8.300 nan 0.000 0.577 98 A N 1.164 124.059 122.820 0.126 0.000 2.409 98 A HA 0.570 4.891 4.320 0.003 0.000 0.267 98 A C 0.768 178.380 177.584 0.047 0.000 1.127 98 A CA 0.106 52.210 52.037 0.111 0.000 0.795 98 A CB -0.307 18.727 19.000 0.056 0.000 1.061 98 A HN 0.321 nan 8.150 nan 0.000 0.502 99 G N 0.119 108.985 108.800 0.110 0.000 2.531 99 G HA2 0.427 4.389 3.960 0.003 0.000 0.281 99 G HA3 0.427 4.389 3.960 0.003 0.000 0.281 99 G C -0.079 174.842 174.900 0.035 0.000 1.382 99 G CA -0.268 44.878 45.100 0.076 0.000 1.045 99 G HN 0.598 nan 8.290 nan 0.000 0.533 100 D N -0.090 120.352 120.400 0.071 0.000 2.402 100 D HA 0.319 4.961 4.640 0.003 0.000 0.216 100 D C 0.889 177.398 176.300 0.348 0.000 1.128 100 D CA 0.045 54.115 54.000 0.117 0.000 0.833 100 D CB 0.810 41.622 40.800 0.019 0.000 0.971 100 D HN 0.398 nan 8.370 nan 0.000 0.503 101 A N 0.510 123.497 122.820 0.278 0.000 2.310 101 A HA 0.413 4.734 4.320 0.003 0.000 0.299 101 A C 0.562 178.097 177.584 -0.082 0.000 1.147 101 A CA -0.289 51.834 52.037 0.144 0.000 0.818 101 A CB 0.929 20.035 19.000 0.177 0.000 1.096 101 A HN -0.014 nan 8.150 nan 0.000 0.495 102 Q N 0.719 120.355 119.800 -0.273 0.000 2.110 102 Q HA 0.322 4.664 4.340 0.003 0.000 0.232 102 Q C 0.203 175.935 176.000 -0.447 0.000 0.810 102 Q CA 0.074 55.471 55.803 -0.677 0.000 1.083 102 Q CB 1.397 29.795 28.738 -0.567 0.000 1.193 102 Q HN 0.890 nan 8.270 nan 0.000 0.471 103 G N 0.877 109.640 108.800 -0.061 0.000 2.696 103 G HA2 0.663 4.625 3.960 0.003 0.000 0.295 103 G HA3 0.663 4.625 3.960 0.003 0.000 0.295 103 G C -1.927 173.184 174.900 0.350 0.000 1.398 103 G CA -0.446 44.772 45.100 0.196 0.000 0.920 103 G HN 0.145 nan 8.290 nan 0.000 0.492 104 I N 1.634 122.378 120.570 0.289 0.000 2.512 104 I HA 0.457 4.629 4.170 0.003 0.000 0.287 104 I C -2.541 173.621 176.117 0.076 0.000 1.069 104 I CA -2.534 58.855 61.300 0.148 0.000 1.056 104 I CB 2.865 40.871 38.000 0.010 0.000 1.229 104 I HN 0.218 nan 8.210 nan 0.000 0.429 105 P HA 0.031 nan 4.420 nan 0.000 0.265 105 P C 0.349 177.661 177.300 0.021 0.000 1.187 105 P CA -0.051 63.071 63.100 0.036 0.000 0.766 105 P CB 0.513 32.230 31.700 0.028 0.000 0.820 106 M N 3.069 122.681 119.600 0.021 0.000 2.213 106 M HA -0.155 4.327 4.480 0.003 0.000 0.263 106 M C 1.737 178.040 176.300 0.004 0.000 1.062 106 M CA 1.674 56.982 55.300 0.013 0.000 1.105 106 M CB -0.915 31.695 32.600 0.017 0.000 1.385 106 M HN 0.454 nan 8.290 nan 0.000 0.417 107 E N -1.095 119.109 120.200 0.006 0.000 2.058 107 E HA -0.216 4.135 4.350 0.003 0.000 0.194 107 E C 1.557 178.154 176.600 -0.005 0.000 0.997 107 E CA 2.031 58.432 56.400 0.002 0.000 0.801 107 E CB -0.145 29.558 29.700 0.005 0.000 0.746 107 E HN 0.530 nan 8.360 nan 0.000 0.450 108 T N 1.384 115.934 114.554 -0.006 0.000 2.653 108 T HA -0.203 4.149 4.350 0.003 0.000 0.268 108 T C 1.788 176.471 174.700 -0.028 0.000 1.035 108 T CA 1.526 63.616 62.100 -0.017 0.000 1.154 108 T CB -0.221 68.635 68.868 -0.020 0.000 0.862 108 T HN 0.072 nan 8.240 nan 0.000 0.441 109 L N 1.118 122.323 121.223 -0.029 0.000 2.017 109 L HA -0.032 4.309 4.340 0.003 0.000 0.208 109 L C 2.642 179.497 176.870 -0.025 0.000 1.073 109 L CA 1.520 56.339 54.840 -0.035 0.000 0.745 109 L CB -0.880 41.161 42.059 -0.030 0.000 0.894 109 L HN 0.128 nan 8.230 nan 0.000 0.432 110 E N 0.127 120.318 120.200 -0.016 0.000 2.097 110 E HA -0.267 4.084 4.350 0.003 0.000 0.196 110 E C 2.127 178.718 176.600 -0.015 0.000 1.000 110 E CA 1.325 57.718 56.400 -0.012 0.000 0.804 110 E CB -0.245 29.451 29.700 -0.007 0.000 0.740 110 E HN 0.592 nan 8.360 nan 0.000 0.454 111 E N 0.347 120.538 120.200 -0.016 0.000 2.153 111 E HA -0.170 4.181 4.350 0.003 0.000 0.194 111 E C 1.888 178.475 176.600 -0.021 0.000 0.988 111 E CA 0.968 57.358 56.400 -0.016 0.000 0.811 111 E CB 0.093 29.784 29.700 -0.015 0.000 0.746 111 E HN -0.016 nan 8.360 nan 0.000 0.466 112 K N 0.554 120.937 120.400 -0.027 0.000 2.116 112 K HA -0.021 4.301 4.320 0.003 0.000 0.203 112 K C 1.793 178.375 176.600 -0.030 0.000 1.052 112 K CA 0.799 57.067 56.287 -0.033 0.000 0.952 112 K CB 0.118 32.592 32.500 -0.043 0.000 0.729 112 K HN -0.114 nan 8.250 nan 0.000 0.446 113 K N 0.371 120.756 120.400 -0.026 0.000 2.148 113 K HA 0.023 4.345 4.320 0.003 0.000 0.204 113 K C 1.995 178.583 176.600 -0.020 0.000 1.050 113 K CA 1.206 57.479 56.287 -0.023 0.000 0.942 113 K CB -0.245 32.244 32.500 -0.019 0.000 0.724 113 K HN 0.154 nan 8.250 nan 0.000 0.446 114 A N 1.453 124.263 122.820 -0.017 0.000 1.897 114 A HA -0.070 4.252 4.320 0.003 0.000 0.215 114 A C 1.193 178.767 177.584 -0.016 0.000 1.181 114 A CA 1.315 53.344 52.037 -0.015 0.000 0.620 114 A CB -0.173 18.819 19.000 -0.012 0.000 0.821 114 A HN 0.316 nan 8.150 nan 0.000 0.443 115 S N -1.237 114.452 115.700 -0.018 0.000 2.601 115 S HA 0.682 5.154 4.470 0.003 0.000 0.312 115 S C 0.276 174.862 174.600 -0.023 0.000 1.107 115 S CA -0.744 57.444 58.200 -0.019 0.000 1.129 115 S CB 0.992 64.181 63.200 -0.018 0.000 0.982 115 S HN 0.211 nan 8.310 nan 0.000 0.469 116 M N 2.137 121.724 119.600 -0.023 0.000 3.204 116 M HA 0.601 5.083 4.480 0.003 0.000 0.189 116 M C 1.186 177.471 176.300 -0.024 0.000 1.723 116 M CA 0.963 56.247 55.300 -0.026 0.000 1.510 116 M CB -1.562 31.021 32.600 -0.028 0.000 0.954 116 M HN 1.000 nan 8.290 nan 0.000 0.583 117 A N 0.000 122.807 122.820 -0.021 0.000 2.254 117 A HA 0.000 4.322 4.320 0.003 0.000 0.244 117 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 117 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486