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 3k9r_1_B DATA FIRST_RESID 21 DATA SEQUENCE DAHVLKSRLE WGEPAFTILD VRDRSTYNDG HIXGAXAXPI EDLVDRASSS DATA SEQUENCE LEKSRDIYVY GAGDEQTSQA VNLLRSAGFE HVSELKGGLA AWKAIGGPTE DATA SEQUENCE L 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.303 176.300 0.005 0.000 2.045 21 D CA 0.000 54.011 54.000 0.019 0.000 0.868 21 D CB 0.000 40.823 40.800 0.039 0.000 0.688 22 A N 3.146 125.945 122.820 -0.034 0.000 2.119 22 A HA -0.093 4.222 4.320 -0.010 0.000 0.216 22 A C 1.572 179.098 177.584 -0.096 0.000 1.152 22 A CA 0.930 52.919 52.037 -0.081 0.000 0.708 22 A CB -0.268 18.648 19.000 -0.140 0.000 0.805 22 A HN 0.658 nan 8.150 nan 0.000 0.460 23 H N -0.550 118.516 119.070 -0.007 0.000 2.333 23 H HA -0.052 4.497 4.556 -0.010 0.000 0.302 23 H C 2.285 177.604 175.328 -0.016 0.000 1.075 23 H CA 1.855 57.897 56.048 -0.010 0.000 1.348 23 H CB -0.249 29.507 29.762 -0.010 0.000 1.393 23 H HN 0.267 nan 8.280 nan 0.000 0.509 24 V N 1.403 121.383 119.914 0.111 0.000 2.343 24 V HA -0.224 3.890 4.120 -0.010 0.000 0.247 24 V C 2.680 178.784 176.094 0.016 0.000 1.051 24 V CA 1.446 63.775 62.300 0.048 0.000 1.036 24 V CB -0.657 31.183 31.823 0.028 0.000 0.654 24 V HN 0.183 nan 8.190 nan 0.000 0.451 25 L N 0.491 121.719 121.223 0.007 0.000 2.027 25 L HA -0.129 4.205 4.340 -0.010 0.000 0.206 25 L C 2.391 179.239 176.870 -0.037 0.000 1.074 25 L CA 2.154 56.983 54.840 -0.018 0.000 0.745 25 L CB -0.857 41.196 42.059 -0.011 0.000 0.898 25 L HN 0.236 nan 8.230 nan 0.000 0.433 26 K N -1.059 119.329 120.400 -0.020 0.000 2.209 26 K HA -0.124 4.191 4.320 -0.010 0.000 0.204 26 K C 1.884 178.472 176.600 -0.020 0.000 1.048 26 K CA 1.420 57.693 56.287 -0.023 0.000 0.940 26 K CB -0.020 32.468 32.500 -0.021 0.000 0.729 26 K HN 0.412 nan 8.250 nan 0.000 0.451 27 S N 0.410 116.112 115.700 0.004 0.000 2.453 27 S HA -0.004 4.460 4.470 -0.010 0.000 0.231 27 S C 1.464 176.031 174.600 -0.054 0.000 1.005 27 S CA 0.723 58.920 58.200 -0.006 0.000 0.949 27 S CB -0.011 63.198 63.200 0.014 0.000 0.774 27 S HN 0.356 nan 8.310 nan 0.000 0.510 28 R N 0.429 120.879 120.500 -0.084 0.000 2.280 28 R HA 0.257 4.591 4.340 -0.010 0.000 0.195 28 R C -0.005 176.151 176.300 -0.240 0.000 0.935 28 R CA -0.025 55.998 56.100 -0.129 0.000 1.033 28 R CB -0.124 30.111 30.300 -0.109 0.000 0.964 28 R HN 0.306 nan 8.270 nan 0.000 0.489 29 L N 1.769 122.815 121.223 -0.295 0.000 2.525 29 L HA -0.009 4.325 4.340 -0.010 0.000 0.278 29 L C 1.383 177.934 176.870 -0.531 0.000 1.218 29 L CA 0.464 54.959 54.840 -0.575 0.000 0.878 29 L CB 0.387 42.153 42.059 -0.489 0.000 1.127 29 L HN 0.325 nan 8.230 nan 0.000 0.492 30 E N 4.219 123.942 120.200 -0.796 0.000 2.437 30 E HA 0.189 4.533 4.350 -0.010 0.000 0.195 30 E C -0.630 175.926 176.600 -0.072 0.000 1.029 30 E CA -0.318 55.873 56.400 -0.349 0.000 0.948 30 E CB 0.058 29.613 29.700 -0.242 0.000 1.082 30 E HN 0.648 nan 8.360 nan 0.000 0.456 31 W N -3.209 118.104 121.300 0.021 0.000 2.988 31 W HA 0.780 5.434 4.660 -0.011 0.000 0.355 31 W C 0.201 176.737 176.519 0.029 0.000 1.233 31 W CA -0.892 56.467 57.345 0.023 0.000 1.176 31 W CB 0.485 29.957 29.460 0.019 0.000 1.477 31 W HN 0.439 nan 8.180 nan 0.000 0.582 32 G N -0.501 108.527 108.800 0.380 0.000 2.428 32 G HA2 0.444 4.398 3.960 -0.010 0.000 0.304 32 G HA3 0.444 4.398 3.960 -0.010 0.000 0.304 32 G C -1.759 173.250 174.900 0.181 0.000 1.303 32 G CA -1.101 44.151 45.100 0.255 0.000 0.825 32 G HN 0.632 nan 8.290 nan 0.000 0.484 33 E N 0.176 120.466 120.200 0.150 0.000 2.314 33 E HA 0.460 4.804 4.350 -0.010 0.000 0.262 33 E C -1.860 174.819 176.600 0.131 0.000 1.093 33 E CA -1.137 55.336 56.400 0.120 0.000 0.908 33 E CB 0.475 30.242 29.700 0.112 0.000 1.091 33 E HN 0.258 nan 8.360 nan 0.000 0.425 34 P HA -0.007 nan 4.420 nan 0.000 0.270 34 P C -1.087 176.312 177.300 0.165 0.000 1.221 34 P CA -0.023 63.141 63.100 0.106 0.000 0.788 34 P CB 0.345 32.082 31.700 0.063 0.000 0.904 35 A N 1.173 124.063 122.820 0.117 0.000 2.366 35 A HA 0.534 4.848 4.320 -0.010 0.000 0.249 35 A C -0.240 177.448 177.584 0.174 0.000 1.084 35 A CA -0.112 51.967 52.037 0.070 0.000 0.794 35 A CB -0.455 18.533 19.000 -0.020 0.000 1.034 35 A HN 0.516 nan 8.150 nan 0.000 0.491 36 F N -1.515 118.509 119.950 0.123 0.000 2.588 36 F HA 0.805 5.330 4.527 -0.003 0.000 0.314 36 F C -0.355 175.538 175.800 0.155 0.000 1.069 36 F CA -0.732 57.384 58.000 0.194 0.000 0.931 36 F CB 1.672 40.827 39.000 0.258 0.000 1.260 36 F HN 0.345 nan 8.300 nan 0.000 0.465 37 T N 3.675 118.418 114.554 0.315 0.000 2.881 37 T HA 0.562 4.906 4.350 -0.010 0.000 0.290 37 T C -0.644 174.221 174.700 0.275 0.000 1.000 37 T CA -0.463 61.737 62.100 0.167 0.000 0.978 37 T CB 1.347 70.254 68.868 0.066 0.000 0.997 37 T HN 0.573 nan 8.240 nan 0.000 0.443 38 I N 4.061 124.764 120.570 0.221 0.000 2.321 38 I HA 0.423 4.587 4.170 -0.010 0.000 0.291 38 I C -0.536 175.642 176.117 0.103 0.000 0.998 38 I CA -0.737 60.687 61.300 0.206 0.000 1.227 38 I CB 1.057 39.154 38.000 0.161 0.000 1.368 38 I HN 0.322 nan 8.210 nan 0.000 0.466 39 L N 5.619 126.869 121.223 0.045 0.000 2.313 39 L HA 0.413 4.747 4.340 -0.010 0.000 0.283 39 L C -0.392 176.315 176.870 -0.272 0.000 1.013 39 L CA -0.576 54.207 54.840 -0.096 0.000 0.816 39 L CB 1.741 43.719 42.059 -0.135 0.000 1.236 39 L HN 0.527 nan 8.230 nan 0.000 0.419 40 D N 2.716 122.888 120.400 -0.380 0.000 2.396 40 D HA 0.162 4.796 4.640 -0.010 0.000 0.225 40 D C 0.642 176.686 176.300 -0.426 0.000 1.121 40 D CA -0.360 53.201 54.000 -0.732 0.000 0.853 40 D CB 2.015 42.613 40.800 -0.337 0.000 1.043 40 D HN 0.341 nan 8.370 nan 0.000 0.500 41 V N 2.042 121.721 119.914 -0.392 0.000 3.633 41 V HA 0.282 4.397 4.120 -0.010 0.000 0.283 41 V C 0.894 176.893 176.094 -0.159 0.000 1.305 41 V CA -0.126 62.037 62.300 -0.228 0.000 1.153 41 V CB -0.741 30.979 31.823 -0.172 0.000 0.950 41 V HN 0.194 nan 8.190 nan 0.000 0.432 42 R N 2.330 122.739 120.500 -0.152 0.000 2.738 42 R HA 0.259 4.593 4.340 -0.010 0.000 0.275 42 R C 0.314 176.585 176.300 -0.050 0.000 1.121 42 R CA 0.113 56.177 56.100 -0.059 0.000 1.207 42 R CB 0.067 30.367 30.300 -0.000 0.000 1.141 42 R HN 0.601 nan 8.270 nan 0.000 0.571 43 D N 0.292 120.683 120.400 -0.015 0.000 2.368 43 D HA -0.052 4.582 4.640 -0.010 0.000 0.240 43 D C 0.678 176.982 176.300 0.007 0.000 1.169 43 D CA -0.338 53.652 54.000 -0.017 0.000 0.906 43 D CB 0.650 41.450 40.800 -0.001 0.000 1.187 43 D HN 0.340 nan 8.370 nan 0.000 0.435 44 R N 1.047 121.536 120.500 -0.018 0.000 2.091 44 R HA -0.198 4.136 4.340 -0.010 0.000 0.238 44 R C 2.210 178.575 176.300 0.107 0.000 1.136 44 R CA 2.314 58.417 56.100 0.005 0.000 0.959 44 R CB -0.917 29.359 30.300 -0.040 0.000 0.856 44 R HN 0.618 nan 8.270 nan 0.000 0.437 45 S N -1.529 114.214 115.700 0.072 0.000 2.383 45 S HA -0.143 4.322 4.470 -0.010 0.000 0.229 45 S C 1.977 176.639 174.600 0.103 0.000 1.030 45 S CA 1.630 59.878 58.200 0.081 0.000 1.002 45 S CB -0.804 62.426 63.200 0.050 0.000 0.829 45 S HN 0.392 nan 8.310 nan 0.000 0.467 46 T N 1.009 115.625 114.554 0.104 0.000 2.708 46 T HA -0.074 4.271 4.350 -0.010 0.000 0.266 46 T C 1.428 176.229 174.700 0.168 0.000 1.037 46 T CA 1.509 63.676 62.100 0.111 0.000 1.146 46 T CB -0.656 68.269 68.868 0.095 0.000 0.865 46 T HN 0.581 nan 8.240 nan 0.000 0.435 47 Y N 2.879 123.214 120.300 0.058 0.000 2.151 47 Y HA -0.231 4.311 4.550 -0.013 0.000 0.284 47 Y C 2.147 178.171 175.900 0.208 0.000 1.166 47 Y CA 1.443 59.604 58.100 0.101 0.000 1.163 47 Y CB -0.487 37.955 38.460 -0.031 0.000 0.974 47 Y HN 0.134 nan 8.280 nan 0.000 0.511 48 N N 0.425 119.271 118.700 0.244 0.000 2.364 48 N HA -0.160 4.574 4.740 -0.010 0.000 0.183 48 N C 0.798 176.344 175.510 0.060 0.000 1.022 48 N CA 1.544 54.682 53.050 0.147 0.000 0.883 48 N CB -0.373 38.200 38.487 0.142 0.000 0.965 48 N HN 0.522 nan 8.380 nan 0.000 0.438 49 D N -0.309 120.124 120.400 0.054 0.000 2.340 49 D HA 0.214 4.848 4.640 -0.010 0.000 0.220 49 D C 0.646 176.933 176.300 -0.022 0.000 1.039 49 D CA 0.389 54.400 54.000 0.018 0.000 0.866 49 D CB 0.468 41.287 40.800 0.032 0.000 0.913 49 D HN 0.222 nan 8.370 nan 0.000 0.523 50 G N 1.138 109.905 108.800 -0.055 0.000 2.249 50 G HA2 0.239 4.193 3.960 -0.010 0.000 0.252 50 G HA3 0.239 4.193 3.960 -0.010 0.000 0.252 50 G C -1.126 173.719 174.900 -0.091 0.000 1.697 50 G CA -1.021 43.990 45.100 -0.148 0.000 0.916 50 G HN 0.226 nan 8.290 nan 0.000 0.725 51 H N 0.685 119.671 119.070 -0.139 0.000 3.014 51 H HA 0.598 5.153 4.556 -0.001 0.000 0.337 51 H C -0.214 175.077 175.328 -0.063 0.000 1.320 51 H CA -0.940 55.070 56.048 -0.063 0.000 1.128 51 H CB 1.098 30.701 29.762 -0.264 0.000 1.862 51 H HN 0.526 nan 8.280 nan 0.000 0.536 60 I N 0.549 121.067 120.570 -0.086 0.000 2.181 60 I HA -0.255 3.909 4.170 -0.010 0.000 0.247 60 I C 2.011 178.095 176.117 -0.054 0.000 1.081 60 I CA 1.981 63.241 61.300 -0.068 0.000 1.340 60 I CB -0.462 37.508 38.000 -0.050 0.000 1.036 60 I HN 0.756 nan 8.210 nan 0.000 0.417 61 E N 0.256 120.427 120.200 -0.048 0.000 2.160 61 E HA -0.238 4.107 4.350 -0.010 0.000 0.195 61 E C 1.023 177.600 176.600 -0.039 0.000 0.991 61 E CA 1.483 57.860 56.400 -0.038 0.000 0.810 61 E CB 0.157 29.836 29.700 -0.034 0.000 0.742 61 E HN 0.448 nan 8.360 nan 0.000 0.466 62 D N -0.621 119.749 120.400 -0.051 0.000 2.503 62 D HA -0.003 4.631 4.640 -0.010 0.000 0.218 62 D C 1.465 177.733 176.300 -0.053 0.000 1.183 62 D CA -0.167 53.804 54.000 -0.047 0.000 0.827 62 D CB 0.478 41.247 40.800 -0.051 0.000 1.034 62 D HN 0.142 nan 8.370 nan 0.000 0.510 63 L N 1.163 122.346 121.223 -0.067 0.000 1.976 63 L HA -0.260 4.074 4.340 -0.010 0.000 0.223 63 L C 2.153 178.987 176.870 -0.060 0.000 1.081 63 L CA 1.982 56.770 54.840 -0.086 0.000 0.784 63 L CB -0.896 41.105 42.059 -0.097 0.000 0.896 63 L HN -0.123 nan 8.230 nan 0.000 0.438 64 V N 0.098 119.999 119.914 -0.021 0.000 2.252 64 V HA -0.361 3.754 4.120 -0.010 0.000 0.249 64 V C 2.387 178.518 176.094 0.061 0.000 1.056 64 V CA 2.216 64.540 62.300 0.041 0.000 1.022 64 V CB -0.931 30.922 31.823 0.049 0.000 0.641 64 V HN 0.536 nan 8.190 nan 0.000 0.445 65 D N -0.588 119.827 120.400 0.025 0.000 2.097 65 D HA -0.180 4.455 4.640 -0.010 0.000 0.195 65 D C 2.322 178.634 176.300 0.020 0.000 0.989 65 D CA 1.539 55.553 54.000 0.023 0.000 0.827 65 D CB -0.258 40.544 40.800 0.003 0.000 0.966 65 D HN 0.334 nan 8.370 nan 0.000 0.456 66 R N 0.619 121.114 120.500 -0.008 0.000 2.081 66 R HA -0.097 4.237 4.340 -0.010 0.000 0.235 66 R C 2.185 178.481 176.300 -0.007 0.000 1.131 66 R CA 1.461 57.547 56.100 -0.023 0.000 0.960 66 R CB -0.109 30.155 30.300 -0.061 0.000 0.856 66 R HN 0.094 nan 8.270 nan 0.000 0.436 67 A N -0.148 122.665 122.820 -0.013 0.000 1.873 67 A HA -0.105 4.209 4.320 -0.010 0.000 0.215 67 A C 2.179 179.896 177.584 0.222 0.000 1.186 67 A CA 1.791 53.824 52.037 -0.005 0.000 0.616 67 A CB -0.532 18.327 19.000 -0.235 0.000 0.823 67 A HN 0.393 nan 8.150 nan 0.000 0.442 68 S N 0.324 116.194 115.700 0.284 0.000 2.382 68 S HA -0.154 4.310 4.470 -0.010 0.000 0.228 68 S C 2.291 176.962 174.600 0.118 0.000 1.027 68 S CA 1.742 60.095 58.200 0.256 0.000 0.991 68 S CB -0.351 62.934 63.200 0.143 0.000 0.823 68 S HN 0.893 nan 8.310 nan 0.000 0.469 69 S N 1.202 116.948 115.700 0.077 0.000 2.470 69 S HA 0.019 4.483 4.470 -0.010 0.000 0.225 69 S C 1.710 176.332 174.600 0.036 0.000 1.006 69 S CA 0.928 59.152 58.200 0.039 0.000 0.934 69 S CB -0.196 63.016 63.200 0.019 0.000 0.778 69 S HN 0.541 nan 8.310 nan 0.000 0.517 70 S N -0.254 115.474 115.700 0.047 0.000 2.512 70 S HA 0.465 4.929 4.470 -0.010 0.000 0.216 70 S C 0.054 174.686 174.600 0.052 0.000 1.006 70 S CA -0.506 57.714 58.200 0.032 0.000 0.915 70 S CB -0.180 63.024 63.200 0.006 0.000 0.824 70 S HN 0.275 nan 8.310 nan 0.000 0.497 71 L N 2.382 123.668 121.223 0.105 0.000 2.309 71 L HA 0.571 4.905 4.340 -0.010 0.000 0.261 71 L C -0.298 176.670 176.870 0.164 0.000 1.021 71 L CA -0.882 54.042 54.840 0.140 0.000 0.823 71 L CB 1.620 43.788 42.059 0.182 0.000 1.366 71 L HN 0.241 nan 8.230 nan 0.000 0.423 72 E N 1.050 121.333 120.200 0.139 0.000 2.313 72 E HA 0.191 4.535 4.350 -0.010 0.000 0.272 72 E C -0.226 176.437 176.600 0.105 0.000 1.038 72 E CA -0.548 55.901 56.400 0.081 0.000 0.863 72 E CB 0.985 30.721 29.700 0.060 0.000 1.060 72 E HN 0.322 nan 8.360 nan 0.000 0.402 73 K N 1.149 121.488 120.400 -0.101 0.000 2.360 73 K HA -0.089 4.226 4.320 -0.010 0.000 0.201 73 K C 1.671 178.275 176.600 0.006 0.000 1.046 73 K CA 1.416 57.520 56.287 -0.304 0.000 0.940 73 K CB -0.303 31.945 32.500 -0.420 0.000 0.748 73 K HN 0.666 nan 8.250 nan 0.000 0.465 74 S N 0.182 115.933 115.700 0.086 0.000 2.558 74 S HA 0.043 4.507 4.470 -0.010 0.000 0.217 74 S C 0.898 175.678 174.600 0.300 0.000 0.975 74 S CA -0.426 57.892 58.200 0.197 0.000 0.912 74 S CB -0.015 63.278 63.200 0.156 0.000 0.776 74 S HN 0.052 nan 8.310 nan 0.000 0.526 75 R N 3.169 123.818 120.500 0.248 0.000 2.538 75 R HA 0.084 4.418 4.340 -0.010 0.000 0.282 75 R C -0.708 175.725 176.300 0.221 0.000 1.009 75 R CA 0.026 56.252 56.100 0.211 0.000 1.063 75 R CB -0.336 30.074 30.300 0.184 0.000 0.945 75 R HN 0.127 nan 8.270 nan 0.000 0.414 76 D N 4.576 125.085 120.400 0.181 0.000 2.348 76 D HA 0.089 4.723 4.640 -0.010 0.000 0.259 76 D C -0.409 175.967 176.300 0.127 0.000 1.296 76 D CA 0.142 54.224 54.000 0.138 0.000 0.931 76 D CB 0.007 40.919 40.800 0.187 0.000 1.067 76 D HN 0.444 nan 8.370 nan 0.000 0.503 77 I N 3.982 124.536 120.570 -0.025 0.000 2.412 77 I HA 0.237 4.401 4.170 -0.010 0.000 0.296 77 I C -0.600 175.365 176.117 -0.254 0.000 0.987 77 I CA -0.956 60.318 61.300 -0.044 0.000 1.180 77 I CB 1.135 39.079 38.000 -0.093 0.000 1.340 77 I HN 0.277 nan 8.210 nan 0.000 0.455 78 Y N 4.814 125.155 120.300 0.069 0.000 2.341 78 Y HA 0.557 5.099 4.550 -0.013 0.000 0.338 78 Y C -0.207 175.722 175.900 0.048 0.000 0.965 78 Y CA -0.786 57.352 58.100 0.063 0.000 1.108 78 Y CB 1.905 40.406 38.460 0.068 0.000 1.180 78 Y HN 0.149 nan 8.280 nan 0.000 0.458 79 V N 4.307 124.303 119.914 0.137 0.000 2.715 79 V HA 0.548 4.662 4.120 -0.010 0.000 0.310 79 V C -1.202 174.995 176.094 0.172 0.000 1.054 79 V CA -1.158 61.188 62.300 0.077 0.000 0.928 79 V CB 1.804 33.614 31.823 -0.022 0.000 1.007 79 V HN 0.656 nan 8.190 nan 0.000 0.437 80 Y N 1.189 121.485 120.300 -0.007 0.000 2.482 80 Y HA 0.899 5.443 4.550 -0.011 0.000 0.334 80 Y C -0.244 175.657 175.900 0.003 0.000 1.091 80 Y CA -0.403 57.697 58.100 0.000 0.000 1.027 80 Y CB 1.503 39.953 38.460 -0.018 0.000 1.306 80 Y HN 0.802 nan 8.280 nan 0.000 0.446 81 G N 0.788 109.634 108.800 0.077 0.000 3.243 81 G HA2 0.646 4.600 3.960 -0.010 0.000 0.248 81 G HA3 0.646 4.600 3.960 -0.010 0.000 0.248 81 G C -1.410 173.548 174.900 0.097 0.000 1.267 81 G CA -0.873 44.227 45.100 -0.000 0.000 0.906 81 G HN 1.182 nan 8.290 nan 0.000 0.592 82 A N -0.290 122.564 122.820 0.057 0.000 2.774 82 A HA 0.719 5.034 4.320 -0.010 0.000 0.326 82 A C 0.692 178.310 177.584 0.057 0.000 1.478 82 A CA 0.487 52.566 52.037 0.070 0.000 1.099 82 A CB -0.856 18.174 19.000 0.051 0.000 1.148 82 A HN 2.475 nan 8.150 nan 0.000 0.519 83 G N 1.732 110.573 108.800 0.069 0.000 2.770 83 G HA2 -0.064 3.890 3.960 -0.010 0.000 0.686 83 G HA3 -0.064 3.890 3.960 -0.010 0.000 0.686 83 G C -0.085 174.847 174.900 0.054 0.000 1.180 83 G CA -0.214 44.918 45.100 0.054 0.000 0.767 83 G HN 0.403 nan 8.290 nan 0.000 0.646 84 D N 0.059 120.489 120.400 0.051 0.000 2.221 84 D HA -0.098 4.537 4.640 -0.010 0.000 0.204 84 D C 1.957 178.278 176.300 0.037 0.000 0.982 84 D CA 1.509 55.538 54.000 0.049 0.000 0.857 84 D CB 0.181 41.008 40.800 0.044 0.000 0.934 84 D HN 0.758 nan 8.370 nan 0.000 0.475 85 E N 0.622 120.839 120.200 0.029 0.000 2.106 85 E HA -0.193 4.151 4.350 -0.010 0.000 0.192 85 E C 2.027 178.636 176.600 0.016 0.000 0.984 85 E CA 0.699 57.111 56.400 0.021 0.000 0.806 85 E CB 0.075 29.786 29.700 0.017 0.000 0.750 85 E HN 0.215 nan 8.360 nan 0.000 0.458 86 Q N -0.243 119.567 119.800 0.017 0.000 2.119 86 Q HA -0.121 4.213 4.340 -0.010 0.000 0.201 86 Q C 1.867 177.868 176.000 0.002 0.000 0.972 86 Q CA 1.810 57.617 55.803 0.006 0.000 0.847 86 Q CB 0.076 28.817 28.738 0.005 0.000 0.903 86 Q HN 0.238 nan 8.270 nan 0.000 0.433 87 T N 0.512 115.078 114.554 0.020 0.000 2.643 87 T HA -0.180 4.165 4.350 -0.010 0.000 0.264 87 T C 1.994 176.703 174.700 0.014 0.000 1.045 87 T CA 1.809 63.924 62.100 0.025 0.000 1.155 87 T CB -0.454 68.452 68.868 0.063 0.000 0.863 87 T HN 0.570 nan 8.240 nan 0.000 0.420 88 S N 1.723 117.434 115.700 0.019 0.000 2.383 88 S HA -0.255 4.209 4.470 -0.010 0.000 0.229 88 S C 2.137 176.739 174.600 0.003 0.000 1.030 88 S CA 1.546 59.754 58.200 0.013 0.000 1.002 88 S CB -0.661 62.550 63.200 0.017 0.000 0.829 88 S HN 0.620 nan 8.310 nan 0.000 0.467 89 Q N 1.441 121.241 119.800 -0.000 0.000 2.119 89 Q HA -0.051 4.284 4.340 -0.010 0.000 0.201 89 Q C 2.271 178.261 176.000 -0.016 0.000 0.972 89 Q CA 1.330 57.129 55.803 -0.006 0.000 0.847 89 Q CB -0.561 28.172 28.738 -0.007 0.000 0.903 89 Q HN 0.706 nan 8.270 nan 0.000 0.433 90 A N 0.146 122.950 122.820 -0.027 0.000 1.873 90 A HA -0.119 4.195 4.320 -0.010 0.000 0.215 90 A C 2.230 179.785 177.584 -0.050 0.000 1.186 90 A CA 1.464 53.471 52.037 -0.049 0.000 0.616 90 A CB -0.816 18.144 19.000 -0.067 0.000 0.823 90 A HN 0.296 nan 8.150 nan 0.000 0.442 91 V N 1.256 121.149 119.914 -0.035 0.000 2.332 91 V HA -0.290 3.824 4.120 -0.010 0.000 0.248 91 V C 2.269 178.354 176.094 -0.014 0.000 1.055 91 V CA 2.222 64.503 62.300 -0.031 0.000 1.038 91 V CB -0.927 30.888 31.823 -0.014 0.000 0.651 91 V HN 0.573 nan 8.190 nan 0.000 0.450 92 N N -0.066 118.631 118.700 -0.006 0.000 2.244 92 N HA -0.041 4.694 4.740 -0.010 0.000 0.183 92 N C 1.806 177.324 175.510 0.012 0.000 1.016 92 N CA 1.099 54.152 53.050 0.005 0.000 0.866 92 N CB -0.271 38.218 38.487 0.004 0.000 0.980 92 N HN 0.401 nan 8.380 nan 0.000 0.430 93 L N 0.656 121.881 121.223 0.002 0.000 2.083 93 L HA -0.103 4.231 4.340 -0.010 0.000 0.209 93 L C 2.217 179.113 176.870 0.044 0.000 1.083 93 L CA 0.838 55.685 54.840 0.011 0.000 0.752 93 L CB -0.347 41.707 42.059 -0.009 0.000 0.899 93 L HN 0.114 nan 8.230 nan 0.000 0.433 94 L N -0.896 120.343 121.223 0.027 0.000 2.044 94 L HA -0.150 4.184 4.340 -0.010 0.000 0.205 94 L C 2.804 179.823 176.870 0.249 0.000 1.075 94 L CA 1.109 56.010 54.840 0.102 0.000 0.747 94 L CB -0.418 41.550 42.059 -0.152 0.000 0.903 94 L HN 0.160 nan 8.230 nan 0.000 0.435 95 R N -0.022 120.550 120.500 0.119 0.000 2.096 95 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 95 R C 2.519 178.857 176.300 0.064 0.000 1.127 95 R CA 1.646 57.801 56.100 0.092 0.000 0.968 95 R CB -0.448 29.874 30.300 0.037 0.000 0.861 95 R HN 0.443 nan 8.270 nan 0.000 0.440 96 S N 0.198 115.930 115.700 0.054 0.000 2.474 96 S HA -0.012 4.453 4.470 -0.010 0.000 0.235 96 S C 1.853 176.472 174.600 0.032 0.000 0.997 96 S CA 0.868 59.086 58.200 0.030 0.000 0.949 96 S CB 0.192 63.406 63.200 0.023 0.000 0.766 96 S HN 0.336 nan 8.310 nan 0.000 0.517 97 A N 0.340 123.205 122.820 0.076 0.000 2.275 97 A HA 0.618 4.932 4.320 -0.010 0.000 0.212 97 A C 1.685 179.232 177.584 -0.060 0.000 1.201 97 A CA 0.463 52.531 52.037 0.052 0.000 0.843 97 A CB -0.729 18.374 19.000 0.172 0.000 0.873 97 A HN 1.465 nan 8.150 nan 0.000 0.492 98 G N -1.879 106.890 108.800 -0.052 0.000 2.184 98 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.206 98 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.206 98 G C -0.014 174.761 174.900 -0.209 0.000 0.995 98 G CA -0.222 44.789 45.100 -0.147 0.000 0.651 98 G HN 0.262 nan 8.290 nan 0.000 0.511 99 F N 2.130 122.046 119.950 -0.056 0.000 2.578 99 F HA 0.342 4.862 4.527 -0.011 0.000 0.381 99 F C 1.715 177.446 175.800 -0.116 0.000 1.069 99 F CA 0.885 58.845 58.000 -0.065 0.000 1.231 99 F CB 0.689 39.663 39.000 -0.045 0.000 1.086 99 F HN 0.226 nan 8.300 nan 0.000 0.564 100 E N 1.543 121.708 120.200 -0.058 0.000 2.230 100 E HA -0.058 4.286 4.350 -0.010 0.000 0.192 100 E C -0.199 176.062 176.600 -0.563 0.000 0.987 100 E CA 0.812 57.008 56.400 -0.340 0.000 0.841 100 E CB 0.114 29.526 29.700 -0.479 0.000 0.783 100 E HN 0.461 nan 8.360 nan 0.000 0.481 101 H N 0.062 119.175 119.070 0.071 0.000 2.917 101 H HA 0.322 4.871 4.556 -0.011 0.000 0.279 101 H C -1.188 174.111 175.328 -0.048 0.000 1.211 101 H CA -0.365 55.686 56.048 0.005 0.000 1.534 101 H CB 0.759 30.523 29.762 0.003 0.000 1.581 101 H HN -0.153 nan 8.280 nan 0.000 0.510 102 V N 2.088 122.006 119.914 0.007 0.000 2.531 102 V HA 0.430 4.544 4.120 -0.010 0.000 0.301 102 V C 0.162 176.192 176.094 -0.106 0.000 1.034 102 V CA -0.568 61.688 62.300 -0.074 0.000 0.865 102 V CB 1.999 33.795 31.823 -0.045 0.000 0.995 102 V HN 0.585 nan 8.190 nan 0.000 0.424 103 S N 2.906 118.490 115.700 -0.194 0.000 2.526 103 S HA 0.543 5.007 4.470 -0.010 0.000 0.293 103 S C -0.661 173.928 174.600 -0.019 0.000 1.092 103 S CA -0.882 57.241 58.200 -0.127 0.000 0.980 103 S CB 1.823 64.883 63.200 -0.233 0.000 1.048 103 S HN 0.789 nan 8.310 nan 0.000 0.483 104 E N 1.461 121.684 120.200 0.038 0.000 2.301 104 E HA 0.281 4.625 4.350 -0.010 0.000 0.275 104 E C -0.831 175.850 176.600 0.134 0.000 1.030 104 E CA -0.353 56.093 56.400 0.078 0.000 0.852 104 E CB 0.839 30.576 29.700 0.061 0.000 1.060 104 E HN 0.418 nan 8.360 nan 0.000 0.401 105 L N 4.312 125.632 121.223 0.162 0.000 2.397 105 L HA 0.159 4.493 4.340 -0.010 0.000 0.263 105 L C 0.272 177.226 176.870 0.140 0.000 1.136 105 L CA -0.636 54.309 54.840 0.176 0.000 1.019 105 L CB -0.320 41.840 42.059 0.168 0.000 1.352 105 L HN 0.393 nan 8.230 nan 0.000 0.420 106 K N 0.648 121.118 120.400 0.116 0.000 2.550 106 K HA 0.169 4.483 4.320 -0.010 0.000 0.280 106 K C 1.036 177.690 176.600 0.090 0.000 0.987 106 K CA 0.526 56.867 56.287 0.091 0.000 1.048 106 K CB 0.215 32.759 32.500 0.074 0.000 0.879 106 K HN 0.589 nan 8.250 nan 0.000 0.491 107 G N 1.911 110.759 108.800 0.079 0.000 2.179 107 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.260 107 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.260 107 G C 0.840 175.791 174.900 0.084 0.000 0.977 107 G CA 0.233 45.377 45.100 0.073 0.000 0.641 107 G HN 1.482 nan 8.290 nan 0.000 0.533 108 G N -0.092 108.770 108.800 0.102 0.000 2.602 108 G HA2 -0.312 3.643 3.960 -0.010 0.000 0.317 108 G HA3 -0.312 3.643 3.960 -0.010 0.000 0.317 108 G C 1.229 176.149 174.900 0.032 0.000 1.327 108 G CA 0.866 46.028 45.100 0.103 0.000 0.971 108 G HN 1.239 nan 8.290 nan 0.000 0.540 109 L N 0.464 121.688 121.223 0.002 0.000 2.079 109 L HA -0.096 4.238 4.340 -0.010 0.000 0.210 109 L C 3.479 180.393 176.870 0.074 0.000 1.081 109 L CA 2.408 57.235 54.840 -0.022 0.000 0.752 109 L CB -0.919 41.152 42.059 0.019 0.000 0.896 109 L HN 0.813 nan 8.230 nan 0.000 0.433 110 A N -0.201 122.659 122.820 0.066 0.000 1.851 110 A HA -0.241 4.073 4.320 -0.010 0.000 0.216 110 A C 2.469 180.086 177.584 0.055 0.000 1.195 110 A CA 1.920 53.989 52.037 0.054 0.000 0.622 110 A CB -0.880 18.147 19.000 0.045 0.000 0.831 110 A HN 0.472 nan 8.150 nan 0.000 0.444 111 A N -1.559 121.302 122.820 0.069 0.000 1.940 111 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 111 A C 2.121 179.749 177.584 0.074 0.000 1.176 111 A CA 1.449 53.523 52.037 0.062 0.000 0.631 111 A CB -0.907 18.140 19.000 0.079 0.000 0.814 111 A HN 0.864 nan 8.150 nan 0.000 0.446 112 W N 0.945 122.192 121.300 -0.087 0.000 2.354 112 W HA -0.163 4.495 4.660 -0.004 0.000 0.315 112 W C 1.735 178.199 176.519 -0.091 0.000 1.206 112 W CA 1.965 59.243 57.345 -0.112 0.000 1.290 112 W CB -0.233 29.114 29.460 -0.189 0.000 1.152 112 W HN 0.323 nan 8.180 nan 0.000 0.489 113 K N 0.211 120.622 120.400 0.019 0.000 2.211 113 K HA -0.095 4.219 4.320 -0.010 0.000 0.203 113 K C 2.227 178.757 176.600 -0.117 0.000 1.050 113 K CA 1.124 57.368 56.287 -0.072 0.000 0.945 113 K CB -0.415 32.092 32.500 0.012 0.000 0.732 113 K HN 0.082 nan 8.250 nan 0.000 0.451 114 A N 2.049 124.818 122.820 -0.085 0.000 1.933 114 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 114 A C 2.029 179.537 177.584 -0.125 0.000 1.175 114 A CA 1.390 53.379 52.037 -0.080 0.000 0.628 114 A CB -0.658 18.315 19.000 -0.045 0.000 0.814 114 A HN 0.480 nan 8.150 nan 0.000 0.444 115 I N -4.638 115.814 120.570 -0.197 0.000 3.861 115 I HA 0.503 4.667 4.170 -0.010 0.000 0.329 115 I C 1.058 176.998 176.117 -0.294 0.000 1.321 115 I CA 0.515 61.678 61.300 -0.229 0.000 1.126 115 I CB -0.245 37.604 38.000 -0.252 0.000 1.018 115 I HN 0.352 nan 8.210 nan 0.000 0.407 116 G N 1.180 109.803 108.800 -0.294 0.000 2.143 116 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.249 116 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.249 116 G C 0.625 175.274 174.900 -0.417 0.000 0.981 116 G CA -0.216 44.718 45.100 -0.277 0.000 0.665 116 G HN 0.885 nan 8.290 nan 0.000 0.528 117 G N 1.039 109.362 108.800 -0.794 0.000 2.305 117 G HA2 0.479 4.433 3.960 -0.010 0.000 0.243 117 G HA3 0.479 4.433 3.960 -0.010 0.000 0.243 117 G C -1.169 173.510 174.900 -0.369 0.000 1.288 117 G CA 0.080 44.397 45.100 -1.305 0.000 0.901 117 G HN 0.367 nan 8.290 nan 0.000 0.516 118 P HA 0.194 nan 4.420 nan 0.000 0.271 118 P C 0.137 177.635 177.300 0.331 0.000 1.216 118 P CA 0.015 63.215 63.100 0.167 0.000 0.776 118 P CB 1.317 33.098 31.700 0.135 0.000 0.881 119 T N -1.032 113.608 114.554 0.143 0.000 2.864 119 T HA 0.737 5.081 4.350 -0.010 0.000 0.289 119 T C -0.663 173.990 174.700 -0.079 0.000 1.082 119 T CA -0.717 61.411 62.100 0.047 0.000 1.009 119 T CB 2.397 71.278 68.868 0.022 0.000 1.234 119 T HN 0.655 nan 8.240 nan 0.000 0.526 120 E N -0.007 120.029 120.200 -0.274 0.000 2.429 120 E HA 0.577 4.922 4.350 -0.010 0.000 0.280 120 E C -1.880 174.327 176.600 -0.655 0.000 1.068 120 E CA -1.179 55.024 56.400 -0.329 0.000 0.837 120 E CB 1.439 31.024 29.700 -0.191 0.000 1.357 120 E HN 0.741 nan 8.360 nan 0.000 0.455 121 L N 0.000 120.997 121.223 -0.377 0.000 2.949 121 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 121 L CA 0.000 54.668 54.840 -0.287 0.000 0.813 121 L CB 0.000 41.948 42.059 -0.186 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502