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 1fr2_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHSISDYTE AEFLQLVTTI CNADTSSEEE LVKLVTHFAE MTEHPSGSDL DATA SEQUENCE IYYPKEGDDD SPSGIVNTVK QWRAANGKSG FKQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.825 176.870 -0.075 0.000 1.165 3 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 3 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 4 K N -0.814 119.656 120.400 0.116 0.000 2.477 4 K HA 0.140 4.459 4.320 -0.000 0.000 0.208 4 K C 1.515 178.383 176.600 0.447 0.000 1.117 4 K CA -0.043 56.411 56.287 0.277 0.000 1.039 4 K CB 0.935 33.503 32.500 0.113 0.000 0.937 4 K HN 0.229 nan 8.250 nan 0.000 0.570 5 H N 0.028 119.233 119.070 0.226 0.000 2.486 5 H HA 0.111 4.667 4.556 -0.000 0.000 0.287 5 H C -0.086 175.336 175.328 0.155 0.000 1.010 5 H CA 1.271 57.425 56.048 0.175 0.000 1.324 5 H CB 0.758 30.580 29.762 0.100 0.000 1.446 5 H HN 0.209 nan 8.280 nan 0.000 0.537 6 S N -0.480 115.348 115.700 0.212 0.000 2.611 6 S HA 0.154 4.624 4.470 -0.000 0.000 0.268 6 S C 0.795 175.510 174.600 0.191 0.000 1.156 6 S CA -0.242 58.019 58.200 0.102 0.000 0.817 6 S CB 0.384 63.650 63.200 0.111 0.000 1.122 6 S HN 0.102 nan 8.310 nan 0.000 0.466 7 I N 0.186 120.773 120.570 0.029 0.000 2.493 7 I HA 0.049 4.219 4.170 -0.000 0.000 0.254 7 I C 2.043 178.225 176.117 0.109 0.000 1.160 7 I CA 1.728 63.021 61.300 -0.012 0.000 1.445 7 I CB -1.046 36.711 38.000 -0.405 0.000 1.086 7 I HN 0.739 nan 8.210 nan 0.000 0.433 8 S N -0.165 115.569 115.700 0.056 0.000 2.547 8 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 8 S C 1.296 175.984 174.600 0.146 0.000 0.980 8 S CA 0.821 59.069 58.200 0.079 0.000 0.941 8 S CB -0.754 62.466 63.200 0.034 0.000 0.763 8 S HN 0.511 nan 8.310 nan 0.000 0.532 9 D N 0.016 120.536 120.400 0.201 0.000 2.348 9 D HA 0.150 4.790 4.640 -0.000 0.000 0.211 9 D C -0.608 175.745 176.300 0.089 0.000 0.998 9 D CA 0.436 54.514 54.000 0.129 0.000 0.873 9 D CB 0.014 40.876 40.800 0.102 0.000 0.925 9 D HN 0.472 nan 8.370 nan 0.000 0.524 10 Y N 0.787 121.201 120.300 0.191 0.000 2.341 10 Y HA 0.211 4.761 4.550 -0.000 0.000 0.337 10 Y C 1.144 177.182 175.900 0.230 0.000 1.014 10 Y CA -1.097 57.144 58.100 0.235 0.000 1.111 10 Y CB 1.079 39.751 38.460 0.352 0.000 1.194 10 Y HN -0.265 nan 8.280 nan 0.000 0.462 11 T N -1.665 113.043 114.554 0.256 0.000 2.813 11 T HA 0.050 4.400 4.350 -0.000 0.000 0.297 11 T C 1.171 175.856 174.700 -0.025 0.000 1.036 11 T CA -0.432 61.754 62.100 0.144 0.000 1.044 11 T CB 0.981 69.895 68.868 0.076 0.000 0.993 11 T HN 0.868 nan 8.240 nan 0.000 0.535 12 E N 0.851 120.880 120.200 -0.286 0.000 2.085 12 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 12 E C 2.330 178.754 176.600 -0.293 0.000 0.994 12 E CA 1.205 57.160 56.400 -0.742 0.000 0.801 12 E CB -0.571 28.835 29.700 -0.491 0.000 0.743 12 E HN 0.830 nan 8.360 nan 0.000 0.453 13 A N 1.011 123.766 122.820 -0.109 0.000 1.902 13 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 13 A C 1.905 179.508 177.584 0.031 0.000 1.181 13 A CA 1.691 53.709 52.037 -0.032 0.000 0.623 13 A CB -0.482 18.513 19.000 -0.008 0.000 0.818 13 A HN 0.326 nan 8.150 nan 0.000 0.443 14 E N -1.576 118.686 120.200 0.103 0.000 2.106 14 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 14 E C 1.752 178.565 176.600 0.355 0.000 0.984 14 E CA 1.153 57.686 56.400 0.222 0.000 0.806 14 E CB -0.246 29.608 29.700 0.257 0.000 0.750 14 E HN 0.667 nan 8.360 nan 0.000 0.458 15 F N 1.392 121.427 119.950 0.142 0.000 2.186 15 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 15 F C 2.067 177.852 175.800 -0.026 0.000 1.090 15 F CA 0.735 58.723 58.000 -0.020 0.000 1.307 15 F CB -0.150 38.752 39.000 -0.165 0.000 1.019 15 F HN -0.011 nan 8.300 nan 0.000 0.489 16 L N 0.600 121.805 121.223 -0.031 0.000 2.083 16 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 16 L C 2.419 179.230 176.870 -0.099 0.000 1.083 16 L CA 2.018 56.803 54.840 -0.092 0.000 0.752 16 L CB -1.205 40.824 42.059 -0.050 0.000 0.899 16 L HN 0.364 nan 8.230 nan 0.000 0.433 17 Q N -1.006 118.773 119.800 -0.035 0.000 2.061 17 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 17 Q C 2.260 178.233 176.000 -0.045 0.000 0.984 17 Q CA 2.249 58.041 55.803 -0.018 0.000 0.846 17 Q CB -0.319 28.440 28.738 0.036 0.000 0.902 17 Q HN 0.547 nan 8.270 nan 0.000 0.421 18 L N -0.064 121.127 121.223 -0.052 0.000 2.017 18 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 18 L C 2.146 178.900 176.870 -0.193 0.000 1.073 18 L CA 1.582 56.375 54.840 -0.077 0.000 0.745 18 L CB -0.658 41.355 42.059 -0.078 0.000 0.894 18 L HN 0.105 nan 8.230 nan 0.000 0.432 19 V N -0.632 119.078 119.914 -0.340 0.000 2.358 19 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 19 V C 2.480 178.426 176.094 -0.247 0.000 1.047 19 V CA 2.144 64.231 62.300 -0.356 0.000 1.035 19 V CB -1.039 30.559 31.823 -0.375 0.000 0.658 19 V HN 0.563 nan 8.190 nan 0.000 0.452 20 T N -0.494 113.956 114.554 -0.174 0.000 2.746 20 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 20 T C 1.981 176.617 174.700 -0.106 0.000 1.039 20 T CA 2.098 64.123 62.100 -0.125 0.000 1.142 20 T CB -0.399 68.418 68.868 -0.085 0.000 0.866 20 T HN 0.533 nan 8.240 nan 0.000 0.444 21 T N 2.221 116.722 114.554 -0.088 0.000 2.684 21 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 21 T C 1.961 176.618 174.700 -0.071 0.000 1.036 21 T CA 1.118 63.182 62.100 -0.059 0.000 1.148 21 T CB -0.463 68.387 68.868 -0.031 0.000 0.863 21 T HN 0.333 nan 8.240 nan 0.000 0.436 22 I N 0.623 121.127 120.570 -0.110 0.000 2.179 22 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 22 I C 2.654 178.689 176.117 -0.138 0.000 1.088 22 I CA 0.966 62.194 61.300 -0.120 0.000 1.357 22 I CB -0.494 37.377 38.000 -0.215 0.000 1.051 22 I HN 0.323 nan 8.210 nan 0.000 0.409 23 C N 0.883 120.061 119.300 -0.203 0.000 2.419 23 C HA -0.098 4.362 4.460 -0.000 0.000 0.281 23 C C 2.256 177.176 174.990 -0.117 0.000 1.336 23 C CA 0.735 59.628 59.018 -0.208 0.000 1.770 23 C CB -1.410 26.198 27.740 -0.220 0.000 1.929 23 C HN 0.532 nan 8.230 nan 0.000 0.509 24 N N 0.400 119.048 118.700 -0.086 0.000 2.336 24 N HA 0.161 4.901 4.740 -0.000 0.000 0.189 24 N C 1.030 176.521 175.510 -0.031 0.000 1.113 24 N CA 0.880 53.898 53.050 -0.053 0.000 0.858 24 N CB -0.134 38.324 38.487 -0.048 0.000 0.970 24 N HN 0.414 nan 8.380 nan 0.000 0.471 25 A N 1.173 123.981 122.820 -0.022 0.000 2.704 25 A HA -0.223 4.097 4.320 -0.000 0.000 0.299 25 A C 0.241 177.820 177.584 -0.008 0.000 1.507 25 A CA 0.875 52.911 52.037 -0.001 0.000 0.776 25 A CB -2.035 16.970 19.000 0.009 0.000 1.027 25 A HN 0.276 nan 8.150 nan 0.000 0.475 26 D N 0.970 121.361 120.400 -0.015 0.000 2.845 26 D HA 0.398 5.038 4.640 -0.000 0.000 0.235 26 D C 0.661 176.957 176.300 -0.006 0.000 1.158 26 D CA 1.088 55.080 54.000 -0.013 0.000 0.990 26 D CB -0.410 40.378 40.800 -0.019 0.000 1.094 26 D HN 0.786 nan 8.370 nan 0.000 0.486 27 T N -3.129 111.423 114.554 -0.002 0.000 2.906 27 T HA 0.376 4.725 4.350 -0.000 0.000 0.295 27 T C 1.040 175.740 174.700 0.000 0.000 1.075 27 T CA -0.553 61.548 62.100 0.001 0.000 1.005 27 T CB 1.418 70.289 68.868 0.006 0.000 1.136 27 T HN -0.058 nan 8.240 nan 0.000 0.498 28 S N -0.026 115.675 115.700 0.001 0.000 2.558 28 S HA 0.319 4.789 4.470 -0.000 0.000 0.217 28 S C 0.733 175.333 174.600 0.000 0.000 0.975 28 S CA 0.099 58.299 58.200 -0.000 0.000 0.912 28 S CB -0.597 62.603 63.200 0.000 0.000 0.776 28 S HN 1.314 nan 8.310 nan 0.000 0.526 29 S N -0.428 115.273 115.700 0.002 0.000 2.556 29 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 29 S C 0.267 174.868 174.600 0.002 0.000 1.135 29 S CA -0.676 57.525 58.200 0.001 0.000 0.858 29 S CB 1.680 64.881 63.200 0.002 0.000 1.114 29 S HN 0.142 nan 8.310 nan 0.000 0.468 30 E N 0.987 121.186 120.200 -0.001 0.000 2.077 30 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 30 E C 1.379 177.980 176.600 0.002 0.000 0.989 30 E CA 1.637 58.035 56.400 -0.003 0.000 0.800 30 E CB -0.171 29.524 29.700 -0.008 0.000 0.746 30 E HN 0.806 nan 8.360 nan 0.000 0.452 31 E N 0.425 120.628 120.200 0.004 0.000 2.058 31 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 31 E C 2.113 178.722 176.600 0.015 0.000 0.997 31 E CA 1.289 57.694 56.400 0.008 0.000 0.801 31 E CB -0.123 29.582 29.700 0.008 0.000 0.746 31 E HN 0.354 nan 8.360 nan 0.000 0.450 32 E N 0.595 120.803 120.200 0.013 0.000 2.077 32 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 32 E C 2.177 178.793 176.600 0.026 0.000 0.989 32 E CA 0.695 57.106 56.400 0.017 0.000 0.800 32 E CB 0.018 29.726 29.700 0.012 0.000 0.746 32 E HN 0.094 nan 8.360 nan 0.000 0.452 33 L N 0.501 121.737 121.223 0.023 0.000 2.017 33 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 33 L C 2.283 179.180 176.870 0.045 0.000 1.073 33 L CA 1.349 56.208 54.840 0.031 0.000 0.745 33 L CB -0.537 41.536 42.059 0.024 0.000 0.894 33 L HN 0.020 nan 8.230 nan 0.000 0.432 34 V N -0.017 119.917 119.914 0.032 0.000 2.343 34 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 34 V C 2.701 178.834 176.094 0.064 0.000 1.051 34 V CA 1.727 64.049 62.300 0.037 0.000 1.036 34 V CB -0.806 31.027 31.823 0.017 0.000 0.654 34 V HN 0.420 nan 8.190 nan 0.000 0.451 35 K N -0.036 120.400 120.400 0.059 0.000 2.097 35 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 35 K C 2.099 178.769 176.600 0.117 0.000 1.049 35 K CA 1.244 57.576 56.287 0.075 0.000 0.933 35 K CB -0.612 31.917 32.500 0.048 0.000 0.717 35 K HN 0.398 nan 8.250 nan 0.000 0.442 36 L N 0.655 121.942 121.223 0.106 0.000 2.046 36 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 36 L C 2.451 179.445 176.870 0.208 0.000 1.077 36 L CA 0.878 55.808 54.840 0.150 0.000 0.747 36 L CB -0.552 41.563 42.059 0.093 0.000 0.896 36 L HN -0.099 nan 8.230 nan 0.000 0.432 37 V N -0.666 119.344 119.914 0.160 0.000 2.358 37 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 37 V C 2.555 178.796 176.094 0.246 0.000 1.047 37 V CA 2.215 64.627 62.300 0.187 0.000 1.035 37 V CB -0.646 31.273 31.823 0.160 0.000 0.658 37 V HN 0.468 nan 8.190 nan 0.000 0.452 38 T N -1.103 113.565 114.554 0.189 0.000 2.684 38 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 38 T C 1.854 176.678 174.700 0.207 0.000 1.036 38 T CA 1.998 64.200 62.100 0.171 0.000 1.148 38 T CB -0.480 68.466 68.868 0.130 0.000 0.863 38 T HN 0.624 nan 8.240 nan 0.000 0.436 39 H N -0.199 118.954 119.070 0.138 0.000 2.319 39 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 39 H C 2.264 177.692 175.328 0.166 0.000 1.092 39 H CA 1.772 57.904 56.048 0.140 0.000 1.302 39 H CB -0.377 29.477 29.762 0.155 0.000 1.373 39 H HN 0.409 nan 8.280 nan 0.000 0.497 40 F N 1.449 121.426 119.950 0.044 0.000 2.043 40 F HA -0.291 4.236 4.527 0.000 0.000 0.297 40 F C 2.710 178.510 175.800 0.001 0.000 1.121 40 F CA 2.173 60.173 58.000 -0.001 0.000 1.199 40 F CB -0.752 38.249 39.000 0.001 0.000 0.968 40 F HN 0.215 nan 8.300 nan 0.000 0.478 41 A N 0.018 122.916 122.820 0.130 0.000 1.908 41 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 41 A C 2.098 179.611 177.584 -0.118 0.000 1.181 41 A CA 2.020 54.057 52.037 -0.000 0.000 0.627 41 A CB -0.946 18.130 19.000 0.127 0.000 0.818 41 A HN 0.645 nan 8.150 nan 0.000 0.445 42 E N -0.916 119.233 120.200 -0.086 0.000 2.107 42 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 42 E C 2.064 178.552 176.600 -0.185 0.000 0.982 42 E CA 1.106 57.443 56.400 -0.105 0.000 0.809 42 E CB -0.238 29.431 29.700 -0.052 0.000 0.756 42 E HN 0.496 nan 8.360 nan 0.000 0.459 43 M N 0.679 120.108 119.600 -0.286 0.000 2.099 43 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 43 M C 2.729 178.846 176.300 -0.305 0.000 1.067 43 M CA 1.880 56.995 55.300 -0.308 0.000 1.124 43 M CB -1.480 30.901 32.600 -0.364 0.000 1.353 43 M HN 0.209 nan 8.290 nan 0.000 0.410 44 T N -2.075 112.248 114.554 -0.385 0.000 2.904 44 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 44 T C 0.797 175.402 174.700 -0.158 0.000 1.059 44 T CA 1.239 63.136 62.100 -0.338 0.000 1.137 44 T CB -0.320 68.261 68.868 -0.479 0.000 0.879 44 T HN 0.575 nan 8.240 nan 0.000 0.467 45 E N -0.454 119.650 120.200 -0.160 0.000 3.170 45 E HA -0.264 4.086 4.350 -0.000 0.000 0.284 45 E C 0.003 176.457 176.600 -0.245 0.000 0.967 45 E CA 0.649 56.996 56.400 -0.089 0.000 0.919 45 E CB -2.373 27.353 29.700 0.043 0.000 1.469 45 E HN 0.890 nan 8.360 nan 0.000 0.444 46 H N 0.222 118.967 119.070 -0.541 0.000 2.764 46 H HA 0.085 4.641 4.556 -0.000 0.000 0.341 46 H C -1.454 173.539 175.328 -0.558 0.000 1.072 46 H CA -1.217 54.242 56.048 -0.981 0.000 1.444 46 H CB 1.041 30.321 29.762 -0.803 0.000 1.458 46 H HN -0.203 nan 8.280 nan 0.000 0.572 47 P HA -0.141 nan 4.420 nan 0.000 0.219 47 P C 0.937 178.226 177.300 -0.018 0.000 1.146 47 P CA 1.297 64.254 63.100 -0.239 0.000 0.808 47 P CB 0.344 31.887 31.700 -0.263 0.000 0.779 48 S N -1.553 114.274 115.700 0.212 0.000 2.489 48 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 48 S C 1.514 176.171 174.600 0.095 0.000 0.995 48 S CA 0.715 58.999 58.200 0.139 0.000 0.934 48 S CB -0.974 62.284 63.200 0.096 0.000 0.771 48 S HN 0.399 nan 8.310 nan 0.000 0.522 49 G N 2.076 110.927 108.800 0.086 0.000 2.634 49 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.309 49 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.309 49 G C 1.126 176.164 174.900 0.230 0.000 1.265 49 G CA 0.955 46.126 45.100 0.120 0.000 0.998 49 G HN 0.907 nan 8.290 nan 0.000 0.551 50 S N 0.124 115.970 115.700 0.242 0.000 2.507 50 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 50 S C 1.548 176.305 174.600 0.263 0.000 0.988 50 S CA 1.832 60.198 58.200 0.276 0.000 0.944 50 S CB -0.068 63.312 63.200 0.299 0.000 0.762 50 S HN 0.545 nan 8.310 nan 0.000 0.526 51 D N 2.116 122.653 120.400 0.228 0.000 2.221 51 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 51 D C 1.743 178.108 176.300 0.108 0.000 0.982 51 D CA 0.655 54.805 54.000 0.249 0.000 0.857 51 D CB -0.415 40.493 40.800 0.180 0.000 0.934 51 D HN 0.411 nan 8.370 nan 0.000 0.475 52 L N 0.049 121.291 121.223 0.033 0.000 2.127 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 52 L C 2.211 178.991 176.870 -0.150 0.000 1.089 52 L CA 0.873 55.677 54.840 -0.061 0.000 0.757 52 L CB -0.223 41.825 42.059 -0.018 0.000 0.899 52 L HN 0.092 nan 8.230 nan 0.000 0.434 53 I N -2.581 117.831 120.570 -0.263 0.000 2.731 53 I HA -0.178 3.992 4.170 -0.000 0.000 0.260 53 I C 1.698 177.419 176.117 -0.661 0.000 1.138 53 I CA 0.954 61.900 61.300 -0.590 0.000 1.461 53 I CB 0.090 37.513 38.000 -0.962 0.000 1.128 53 I HN 0.103 nan 8.210 nan 0.000 0.438 54 Y N -1.670 118.523 120.300 -0.178 0.000 2.483 54 Y HA 0.168 4.717 4.550 -0.000 0.000 0.258 54 Y C 0.075 175.551 175.900 -0.707 0.000 1.083 54 Y CA -0.143 57.725 58.100 -0.386 0.000 1.283 54 Y CB 0.579 38.840 38.460 -0.331 0.000 1.178 54 Y HN -0.035 nan 8.280 nan 0.000 0.515 55 Y N 0.340 120.685 120.300 0.076 0.000 2.477 55 Y HA 0.399 4.949 4.550 -0.001 0.000 0.340 55 Y C -2.689 173.216 175.900 0.007 0.000 0.987 55 Y CA -3.233 54.892 58.100 0.042 0.000 1.127 55 Y CB 0.133 38.623 38.460 0.050 0.000 1.139 55 Y HN -0.119 nan 8.280 nan 0.000 0.637 56 P HA -0.008 nan 4.420 nan 0.000 0.265 56 P C -0.044 177.282 177.300 0.043 0.000 1.187 56 P CA -0.002 63.106 63.100 0.012 0.000 0.766 56 P CB 0.824 32.504 31.700 -0.032 0.000 0.820 57 K N 1.642 122.065 120.400 0.039 0.000 2.336 57 K HA 0.004 4.324 4.320 -0.000 0.000 0.262 57 K C 0.474 177.093 176.600 0.033 0.000 0.992 57 K CA -0.115 56.198 56.287 0.044 0.000 0.927 57 K CB 0.181 32.710 32.500 0.049 0.000 0.956 57 K HN 0.419 nan 8.250 nan 0.000 0.495 58 E N 0.277 120.497 120.200 0.034 0.000 2.465 58 E HA -0.012 4.338 4.350 -0.000 0.000 0.260 58 E C 0.772 177.386 176.600 0.023 0.000 0.980 58 E CA 1.563 57.979 56.400 0.026 0.000 0.927 58 E CB 0.027 29.743 29.700 0.026 0.000 0.934 58 E HN 0.682 nan 8.360 nan 0.000 0.459 59 G N 3.738 112.548 108.800 0.017 0.000 2.179 59 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 59 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 59 G C -0.292 174.618 174.900 0.017 0.000 0.977 59 G CA 0.203 45.313 45.100 0.016 0.000 0.641 59 G HN 0.601 nan 8.290 nan 0.000 0.533 60 D N 0.815 121.224 120.400 0.014 0.000 2.255 60 D HA 0.466 5.106 4.640 -0.000 0.000 0.249 60 D C -0.217 176.080 176.300 -0.006 0.000 1.078 60 D CA -0.330 53.676 54.000 0.011 0.000 0.896 60 D CB 1.232 42.038 40.800 0.010 0.000 1.194 60 D HN 0.133 nan 8.370 nan 0.000 0.429 61 D N 1.110 121.507 120.400 -0.006 0.000 2.316 61 D HA 0.025 4.664 4.640 -0.000 0.000 0.245 61 D C -0.171 176.105 176.300 -0.040 0.000 1.171 61 D CA -0.385 53.604 54.000 -0.018 0.000 0.856 61 D CB 0.734 41.530 40.800 -0.007 0.000 1.090 61 D HN 0.288 nan 8.370 nan 0.000 0.476 62 D N 1.232 121.593 120.400 -0.064 0.000 2.427 62 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 62 D C 0.358 176.586 176.300 -0.120 0.000 1.157 62 D CA -0.445 53.491 54.000 -0.107 0.000 0.828 62 D CB -0.332 40.388 40.800 -0.132 0.000 0.974 62 D HN 0.162 nan 8.370 nan 0.000 0.498 63 S N -0.421 115.227 115.700 -0.086 0.000 2.600 63 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 63 S C -1.561 172.984 174.600 -0.093 0.000 1.325 63 S CA -0.864 57.285 58.200 -0.085 0.000 1.002 63 S CB 1.561 64.728 63.200 -0.056 0.000 0.921 63 S HN -0.212 nan 8.310 nan 0.000 0.554 64 P HA -0.155 nan 4.420 nan 0.000 0.215 64 P C 1.906 179.173 177.300 -0.055 0.000 1.157 64 P CA 2.001 65.038 63.100 -0.105 0.000 0.874 64 P CB -0.213 31.425 31.700 -0.103 0.000 0.790 65 S N -1.252 114.428 115.700 -0.034 0.000 2.402 65 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 65 S C 2.321 176.933 174.600 0.020 0.000 1.021 65 S CA 1.309 59.508 58.200 -0.001 0.000 0.974 65 S CB -1.921 61.277 63.200 -0.003 0.000 0.800 65 S HN 0.197 nan 8.310 nan 0.000 0.484 66 G N 2.026 110.827 108.800 0.001 0.000 2.418 66 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 66 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 66 G C 1.414 176.333 174.900 0.031 0.000 1.158 66 G CA 0.981 46.088 45.100 0.012 0.000 0.771 66 G HN 0.564 nan 8.290 nan 0.000 0.545 67 I N 0.262 120.840 120.570 0.013 0.000 2.202 67 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 67 I C 2.776 178.995 176.117 0.169 0.000 1.091 67 I CA 0.453 61.782 61.300 0.048 0.000 1.368 67 I CB -0.268 37.713 38.000 -0.031 0.000 1.058 67 I HN 0.019 nan 8.210 nan 0.000 0.410 68 V N 1.350 121.372 119.914 0.180 0.000 2.332 68 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 68 V C 2.328 178.591 176.094 0.283 0.000 1.055 68 V CA 2.257 64.748 62.300 0.318 0.000 1.038 68 V CB -0.948 31.011 31.823 0.227 0.000 0.651 68 V HN 0.571 nan 8.190 nan 0.000 0.450 69 N N -0.014 118.792 118.700 0.177 0.000 2.120 69 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 69 N C 1.777 177.385 175.510 0.163 0.000 1.024 69 N CA 2.090 55.234 53.050 0.157 0.000 0.852 69 N CB -0.044 38.505 38.487 0.102 0.000 1.003 69 N HN 0.477 nan 8.380 nan 0.000 0.424 70 T N 0.775 115.416 114.554 0.145 0.000 2.746 70 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 70 T C 2.047 176.871 174.700 0.207 0.000 1.039 70 T CA 1.069 63.255 62.100 0.144 0.000 1.142 70 T CB -0.197 68.714 68.868 0.070 0.000 0.866 70 T HN 0.046 nan 8.240 nan 0.000 0.444 71 V N 1.452 121.493 119.914 0.213 0.000 2.295 71 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 71 V C 2.490 178.709 176.094 0.208 0.000 1.049 71 V CA 1.732 64.168 62.300 0.227 0.000 1.024 71 V CB -0.509 31.456 31.823 0.237 0.000 0.648 71 V HN 0.439 nan 8.190 nan 0.000 0.447 72 K N -0.587 119.937 120.400 0.207 0.000 2.026 72 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 72 K C 2.314 178.972 176.600 0.097 0.000 1.048 72 K CA 1.456 57.826 56.287 0.137 0.000 0.929 72 K CB -0.096 32.571 32.500 0.279 0.000 0.713 72 K HN 0.351 nan 8.250 nan 0.000 0.439 73 Q N -0.457 119.428 119.800 0.142 0.000 2.079 73 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 73 Q C 1.752 177.818 176.000 0.111 0.000 0.974 73 Q CA 1.449 57.317 55.803 0.109 0.000 0.840 73 Q CB -0.446 28.364 28.738 0.121 0.000 0.898 73 Q HN 0.502 nan 8.270 nan 0.000 0.430 74 W N 1.926 123.253 121.300 0.044 0.000 2.355 74 W HA -0.144 4.516 4.660 0.000 0.000 0.309 74 W C 2.190 178.692 176.519 -0.028 0.000 1.206 74 W CA 1.560 58.929 57.345 0.040 0.000 1.284 74 W CB -0.081 29.471 29.460 0.154 0.000 1.145 74 W HN 0.022 nan 8.180 nan 0.000 0.502 75 R N -0.079 120.458 120.500 0.061 0.000 2.081 75 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 75 R C 2.389 178.517 176.300 -0.286 0.000 1.131 75 R CA 1.590 57.572 56.100 -0.197 0.000 0.960 75 R CB -1.009 29.230 30.300 -0.102 0.000 0.856 75 R HN 0.254 nan 8.270 nan 0.000 0.436 76 A N 1.095 123.809 122.820 -0.177 0.000 1.933 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 76 A C 2.235 179.703 177.584 -0.194 0.000 1.175 76 A CA 1.703 53.648 52.037 -0.153 0.000 0.628 76 A CB -0.427 18.526 19.000 -0.077 0.000 0.814 76 A HN 0.399 nan 8.150 nan 0.000 0.444 77 A N -1.090 121.582 122.820 -0.246 0.000 2.169 77 A HA 0.066 4.385 4.320 -0.000 0.000 0.212 77 A C 1.249 178.619 177.584 -0.358 0.000 1.153 77 A CA 0.702 52.589 52.037 -0.249 0.000 0.756 77 A CB -0.151 18.730 19.000 -0.198 0.000 0.813 77 A HN 0.507 nan 8.150 nan 0.000 0.471 78 N N -0.731 117.646 118.700 -0.538 0.000 2.351 78 N HA 0.226 4.966 4.740 -0.000 0.000 0.254 78 N C 0.703 175.957 175.510 -0.426 0.000 1.241 78 N CA 0.644 53.336 53.050 -0.596 0.000 0.883 78 N CB 0.946 38.741 38.487 -1.153 0.000 1.202 78 N HN 0.484 nan 8.380 nan 0.000 0.512 79 G N 1.372 109.993 108.800 -0.298 0.000 2.143 79 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 79 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 79 G C 0.018 174.807 174.900 -0.186 0.000 0.991 79 G CA 0.324 45.303 45.100 -0.203 0.000 0.689 79 G HN 0.288 nan 8.290 nan 0.000 0.522 80 K N 0.652 120.915 120.400 -0.228 0.000 2.118 80 K HA 0.604 4.923 4.320 -0.000 0.000 0.254 80 K C 0.960 177.465 176.600 -0.158 0.000 0.961 80 K CA -0.011 56.170 56.287 -0.177 0.000 0.876 80 K CB 1.349 33.740 32.500 -0.181 0.000 1.077 80 K HN 0.381 nan 8.250 nan 0.000 0.440 81 S N 0.053 115.674 115.700 -0.131 0.000 2.584 81 S HA 0.328 4.797 4.470 -0.000 0.000 0.270 81 S C 0.504 174.987 174.600 -0.196 0.000 1.346 81 S CA -0.676 57.449 58.200 -0.126 0.000 1.018 81 S CB 1.121 64.270 63.200 -0.086 0.000 0.899 81 S HN 0.708 nan 8.310 nan 0.000 0.542 82 G N -0.039 108.648 108.800 -0.188 0.000 2.828 82 G HA2 0.614 4.574 3.960 -0.000 0.000 0.244 82 G HA3 0.614 4.574 3.960 -0.000 0.000 0.244 82 G C -0.709 174.017 174.900 -0.291 0.000 1.365 82 G CA -1.338 43.574 45.100 -0.313 0.000 1.041 82 G HN 0.623 nan 8.290 nan 0.000 0.560 83 F N 0.204 120.131 119.950 -0.038 0.000 2.490 83 F HA 0.285 4.812 4.527 -0.000 0.000 0.336 83 F C 1.180 176.994 175.800 0.023 0.000 1.178 83 F CA -0.150 57.847 58.000 -0.006 0.000 1.301 83 F CB 0.861 39.868 39.000 0.012 0.000 1.175 83 F HN 0.246 nan 8.300 nan 0.000 0.593 84 K N 2.255 122.814 120.400 0.266 0.000 2.355 84 K HA 0.115 4.435 4.320 -0.000 0.000 0.270 84 K C -0.333 176.352 176.600 0.142 0.000 1.003 84 K CA -0.075 56.308 56.287 0.159 0.000 0.957 84 K CB 0.383 32.965 32.500 0.137 0.000 0.939 84 K HN 0.751 nan 8.250 nan 0.000 0.482 85 Q N 0.000 119.856 119.800 0.093 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.848 55.803 0.074 0.000 1.022 85 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481