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 1mvp_1_B DATA FIRST_RESID 1 DATA SEQUENCE LAMTMEHKDR PLVRVILTNT GSHPVKQRSV YITALLDSGA DITIISEEDW DATA SEQUENCE PTDWPVMEXX XXXXXXXXXX XPMRKSRDMI EVGVINRDGS LERPLLLFPA DATA SEQUENCE VAMVRGSILG RDCLQGLGLR LTNL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.006 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 A N 5.768 128.591 122.820 0.005 0.000 2.414 2 A HA 0.788 5.108 4.320 -0.000 0.000 0.286 2 A C -1.302 176.284 177.584 0.004 0.000 1.073 2 A CA -0.320 51.719 52.037 0.005 0.000 0.727 2 A CB 1.665 20.667 19.000 0.004 0.000 1.215 2 A HN 0.766 nan 8.150 nan 0.000 0.430 3 M N 2.815 122.418 119.600 0.005 0.000 2.213 3 M HA 0.372 4.852 4.480 -0.000 0.000 0.286 3 M C -0.853 175.449 176.300 0.005 0.000 1.008 3 M CA -0.053 55.249 55.300 0.004 0.000 0.937 3 M CB 1.774 34.377 32.600 0.003 0.000 1.600 3 M HN 0.617 nan 8.290 nan 0.000 0.450 4 T N 5.611 120.167 114.554 0.004 0.000 2.916 4 T HA 0.274 4.624 4.350 -0.000 0.000 0.303 4 T C 0.195 174.899 174.700 0.007 0.000 1.025 4 T CA -0.075 62.029 62.100 0.006 0.000 1.142 4 T CB 0.312 69.184 68.868 0.006 0.000 0.947 4 T HN 0.545 nan 8.240 nan 0.000 0.544 5 M N 3.852 123.458 119.600 0.011 0.000 2.146 5 M HA 0.334 4.814 4.480 -0.000 0.000 0.352 5 M C 0.186 176.498 176.300 0.020 0.000 1.343 5 M CA 0.182 55.490 55.300 0.014 0.000 1.115 5 M CB 0.193 32.804 32.600 0.019 0.000 1.657 5 M HN 0.620 nan 8.290 nan 0.000 0.471 6 E N 0.157 120.366 120.200 0.015 0.000 2.272 6 E HA 0.187 4.537 4.350 -0.000 0.000 0.269 6 E C 0.309 176.916 176.600 0.012 0.000 0.877 6 E CA -0.412 56.002 56.400 0.023 0.000 0.755 6 E CB 2.024 31.729 29.700 0.008 0.000 1.192 6 E HN 0.599 nan 8.360 nan 0.000 0.422 7 H N 3.964 123.035 119.070 0.003 0.000 2.319 7 H HA -0.157 4.399 4.556 0.000 0.000 0.299 7 H C 1.626 176.956 175.328 0.002 0.000 1.092 7 H CA 2.620 58.669 56.048 0.003 0.000 1.302 7 H CB 0.406 30.170 29.762 0.002 0.000 1.373 7 H HN 0.432 nan 8.280 nan 0.000 0.497 8 K N -0.649 119.574 120.400 -0.296 0.000 2.296 8 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 8 K C -0.264 176.224 176.600 -0.187 0.000 1.048 8 K CA 1.025 57.146 56.287 -0.276 0.000 0.966 8 K CB 0.422 32.875 32.500 -0.077 0.000 0.754 8 K HN 0.190 nan 8.250 nan 0.000 0.466 9 D N 1.785 122.111 120.400 -0.124 0.000 2.217 9 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 9 D C -0.642 175.614 176.300 -0.074 0.000 1.054 9 D CA -0.430 53.522 54.000 -0.080 0.000 0.838 9 D CB 1.467 42.241 40.800 -0.044 0.000 1.162 9 D HN 0.082 nan 8.370 nan 0.000 0.472 10 R N 2.446 122.909 120.500 -0.061 0.000 2.340 10 R HA 0.248 4.588 4.340 -0.000 0.000 0.300 10 R C -1.992 174.294 176.300 -0.024 0.000 1.069 10 R CA -1.416 54.660 56.100 -0.041 0.000 0.984 10 R CB 0.620 30.900 30.300 -0.034 0.000 1.003 10 R HN 0.178 nan 8.270 nan 0.000 0.459 11 P HA 0.051 nan 4.420 nan 0.000 0.249 11 P C -0.848 176.451 177.300 -0.001 0.000 1.737 11 P CA -0.134 62.962 63.100 -0.006 0.000 1.128 11 P CB 0.199 31.898 31.700 -0.001 0.000 1.942 12 L N 4.142 125.363 121.223 -0.003 0.000 2.334 12 L HA 0.418 4.758 4.340 -0.000 0.000 0.277 12 L C 0.419 177.291 176.870 0.004 0.000 1.075 12 L CA -0.419 54.422 54.840 0.001 0.000 0.804 12 L CB 1.803 43.860 42.059 -0.003 0.000 1.174 12 L HN 0.192 nan 8.230 nan 0.000 0.438 13 V N 1.226 121.147 119.914 0.011 0.000 3.102 13 V HA 0.697 4.817 4.120 -0.000 0.000 0.312 13 V C -0.363 175.743 176.094 0.020 0.000 1.135 13 V CA -1.215 61.093 62.300 0.013 0.000 1.022 13 V CB 2.022 33.855 31.823 0.018 0.000 1.056 13 V HN 0.664 nan 8.190 nan 0.000 0.436 14 R N 0.729 121.239 120.500 0.016 0.000 2.457 14 R HA 0.870 5.210 4.340 -0.000 0.000 0.284 14 R C -1.224 175.114 176.300 0.063 0.000 1.024 14 R CA -0.524 55.592 56.100 0.028 0.000 1.025 14 R CB 1.890 32.180 30.300 -0.017 0.000 1.063 14 R HN 0.692 nan 8.270 nan 0.000 0.493 15 V N 3.338 123.317 119.914 0.107 0.000 2.888 15 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 15 V C -0.692 175.520 176.094 0.198 0.000 1.114 15 V CA -0.877 61.498 62.300 0.125 0.000 0.940 15 V CB 2.307 34.190 31.823 0.099 0.000 1.021 15 V HN 0.668 nan 8.190 nan 0.000 0.426 16 I N 4.363 125.035 120.570 0.170 0.000 2.378 16 I HA 0.578 4.748 4.170 -0.000 0.000 0.291 16 I C -1.260 174.899 176.117 0.070 0.000 0.992 16 I CA -0.554 60.813 61.300 0.112 0.000 1.154 16 I CB 1.020 39.089 38.000 0.115 0.000 1.315 16 I HN 0.523 nan 8.210 nan 0.000 0.448 17 L N 6.938 128.199 121.223 0.062 0.000 2.322 17 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 17 L C -0.641 176.340 176.870 0.186 0.000 1.014 17 L CA -0.507 54.428 54.840 0.158 0.000 0.815 17 L CB 1.972 44.180 42.059 0.249 0.000 1.247 17 L HN 0.520 nan 8.230 nan 0.000 0.421 18 T N 1.679 116.270 114.554 0.062 0.000 2.881 18 T HA 0.217 4.567 4.350 -0.000 0.000 0.291 18 T C -0.323 174.168 174.700 -0.347 0.000 0.990 18 T CA -0.594 61.455 62.100 -0.085 0.000 0.976 18 T CB 1.412 70.222 68.868 -0.098 0.000 0.970 18 T HN 0.414 nan 8.240 nan 0.000 0.438 19 N N 2.327 120.588 118.700 -0.733 0.000 2.442 19 N HA 0.054 4.794 4.740 -0.000 0.000 0.265 19 N C 0.916 176.109 175.510 -0.529 0.000 1.138 19 N CA 0.034 52.506 53.050 -0.964 0.000 0.956 19 N CB 1.237 38.684 38.487 -1.734 0.000 1.067 19 N HN 0.741 nan 8.380 nan 0.000 0.474 20 T N 0.141 114.461 114.554 -0.390 0.000 3.186 20 T HA 0.276 4.626 4.350 -0.000 0.000 0.257 20 T C 0.944 175.506 174.700 -0.230 0.000 1.029 20 T CA -0.661 61.279 62.100 -0.266 0.000 0.916 20 T CB -0.097 68.655 68.868 -0.194 0.000 1.041 20 T HN 0.350 nan 8.240 nan 0.000 0.562 21 G N 0.470 109.096 108.800 -0.289 0.000 2.616 21 G HA2 0.377 4.337 3.960 -0.000 0.000 0.268 21 G HA3 0.377 4.337 3.960 -0.000 0.000 0.268 21 G C 0.917 175.658 174.900 -0.264 0.000 1.213 21 G CA -0.095 44.869 45.100 -0.228 0.000 0.926 21 G HN 0.230 nan 8.290 nan 0.000 0.523 22 S N -0.907 114.707 115.700 -0.145 0.000 2.377 22 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 22 S C 1.170 175.702 174.600 -0.114 0.000 1.030 22 S CA 1.080 59.225 58.200 -0.092 0.000 0.970 22 S CB -0.620 62.581 63.200 0.002 0.000 0.830 22 S HN 0.812 nan 8.310 nan 0.000 0.473 23 H N 1.264 120.307 119.070 -0.045 0.000 2.707 23 H HA 0.537 5.092 4.556 -0.000 0.000 0.359 23 H C -2.640 172.663 175.328 -0.042 0.000 1.113 23 H CA -1.953 54.076 56.048 -0.032 0.000 1.422 23 H CB -0.846 28.907 29.762 -0.014 0.000 1.443 23 H HN 0.082 nan 8.280 nan 0.000 0.591 24 P HA 0.133 nan 4.420 nan 0.000 0.269 24 P C -0.773 176.575 177.300 0.079 0.000 1.209 24 P CA -0.342 62.766 63.100 0.014 0.000 0.776 24 P CB 0.902 32.631 31.700 0.048 0.000 0.876 25 V N -0.747 119.186 119.914 0.032 0.000 3.049 25 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 25 V C 0.942 177.085 176.094 0.081 0.000 1.148 25 V CA -0.839 61.525 62.300 0.107 0.000 0.990 25 V CB 2.281 34.185 31.823 0.135 0.000 1.039 25 V HN 0.317 nan 8.190 nan 0.000 0.430 26 K N 0.333 120.789 120.400 0.093 0.000 2.057 26 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 26 K C 0.550 177.173 176.600 0.038 0.000 1.049 26 K CA 1.744 58.059 56.287 0.046 0.000 0.931 26 K CB 0.056 32.569 32.500 0.021 0.000 0.714 26 K HN 0.752 nan 8.250 nan 0.000 0.440 27 Q N -0.089 119.755 119.800 0.074 0.000 2.303 27 Q HA 0.155 4.495 4.340 -0.000 0.000 0.267 27 Q C -0.160 175.958 176.000 0.197 0.000 1.011 27 Q CA -0.217 55.623 55.803 0.061 0.000 0.740 27 Q CB 1.558 30.282 28.738 -0.025 0.000 1.250 27 Q HN -0.012 nan 8.270 nan 0.000 0.458 28 R N 1.587 122.151 120.500 0.106 0.000 2.193 28 R HA 0.273 4.613 4.340 -0.000 0.000 0.213 28 R C -0.401 175.988 176.300 0.149 0.000 1.055 28 R CA 0.681 56.826 56.100 0.075 0.000 0.995 28 R CB 0.510 30.765 30.300 -0.075 0.000 0.893 28 R HN 0.487 nan 8.270 nan 0.000 0.459 29 S N -0.037 115.720 115.700 0.095 0.000 2.547 29 S HA 0.437 4.907 4.470 -0.000 0.000 0.281 29 S C -1.176 173.355 174.600 -0.115 0.000 1.118 29 S CA -0.745 57.467 58.200 0.020 0.000 0.947 29 S CB 2.137 65.275 63.200 -0.104 0.000 1.053 29 S HN 0.162 nan 8.310 nan 0.000 0.482 30 V N 0.838 120.657 119.914 -0.158 0.000 3.040 30 V HA 0.747 4.867 4.120 -0.000 0.000 0.312 30 V C -1.966 173.946 176.094 -0.304 0.000 1.115 30 V CA -0.904 61.227 62.300 -0.282 0.000 0.998 30 V CB 1.271 32.924 31.823 -0.283 0.000 1.042 30 V HN 0.745 nan 8.190 nan 0.000 0.433 31 Y N 3.574 123.857 120.300 -0.029 0.000 2.330 31 Y HA 0.835 5.385 4.550 -0.000 0.000 0.336 31 Y C 0.375 176.260 175.900 -0.025 0.000 1.036 31 Y CA -0.717 57.374 58.100 -0.015 0.000 1.125 31 Y CB 1.587 40.039 38.460 -0.013 0.000 1.194 31 Y HN 0.918 nan 8.280 nan 0.000 0.469 32 I N -0.961 119.710 120.570 0.168 0.000 3.279 32 I HA 0.882 5.052 4.170 -0.000 0.000 0.315 32 I C -0.717 175.450 176.117 0.084 0.000 1.187 32 I CA -1.134 60.220 61.300 0.091 0.000 0.953 32 I CB 2.654 40.691 38.000 0.061 0.000 1.279 32 I HN 0.486 nan 8.210 nan 0.000 0.465 33 T N 0.391 114.977 114.554 0.055 0.000 2.863 33 T HA 0.921 5.271 4.350 -0.000 0.000 0.285 33 T C -0.544 174.180 174.700 0.039 0.000 1.009 33 T CA -0.416 61.708 62.100 0.039 0.000 0.989 33 T CB 1.606 70.487 68.868 0.021 0.000 1.004 33 T HN 1.281 nan 8.240 nan 0.000 0.455 34 A N 2.300 125.142 122.820 0.036 0.000 2.594 34 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 34 A C -1.378 176.221 177.584 0.025 0.000 1.105 34 A CA -1.009 51.049 52.037 0.036 0.000 0.694 34 A CB 1.604 20.633 19.000 0.048 0.000 1.291 34 A HN 1.083 nan 8.150 nan 0.000 0.410 35 L N 0.774 122.010 121.223 0.022 0.000 2.307 35 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 35 L C -0.893 175.988 176.870 0.018 0.000 1.051 35 L CA -0.349 54.501 54.840 0.015 0.000 0.804 35 L CB 0.942 43.007 42.059 0.011 0.000 1.197 35 L HN 0.578 nan 8.230 nan 0.000 0.431 36 L N 4.858 126.089 121.223 0.015 0.000 2.342 36 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 36 L C -0.553 176.326 176.870 0.014 0.000 1.095 36 L CA -0.057 54.793 54.840 0.016 0.000 0.843 36 L CB 0.258 42.326 42.059 0.014 0.000 1.201 36 L HN 0.576 nan 8.230 nan 0.000 0.445 37 D N 1.518 121.928 120.400 0.016 0.000 2.464 37 D HA 0.120 4.760 4.640 -0.000 0.000 0.243 37 D C 1.066 177.375 176.300 0.015 0.000 1.104 37 D CA -0.281 53.728 54.000 0.015 0.000 0.883 37 D CB 1.481 42.290 40.800 0.015 0.000 1.050 37 D HN 0.486 nan 8.370 nan 0.000 0.524 38 S N 1.229 116.938 115.700 0.014 0.000 2.474 38 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 38 S C 1.845 176.452 174.600 0.013 0.000 0.997 38 S CA 0.598 58.807 58.200 0.014 0.000 0.949 38 S CB 0.104 63.312 63.200 0.013 0.000 0.766 38 S HN 0.393 nan 8.310 nan 0.000 0.517 39 G N 0.605 109.413 108.800 0.013 0.000 2.813 39 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 39 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 39 G C 0.311 175.217 174.900 0.011 0.000 1.150 39 G CA 0.177 45.284 45.100 0.012 0.000 0.785 39 G HN 0.779 nan 8.290 nan 0.000 0.535 40 A N 0.446 123.274 122.820 0.012 0.000 2.276 40 A HA 0.529 4.849 4.320 -0.000 0.000 0.316 40 A C 0.696 178.288 177.584 0.014 0.000 1.229 40 A CA -0.485 51.559 52.037 0.012 0.000 0.851 40 A CB 0.859 19.866 19.000 0.012 0.000 1.165 40 A HN 0.055 nan 8.150 nan 0.000 0.513 41 D N 1.255 121.662 120.400 0.012 0.000 2.149 41 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 41 D C 0.580 176.891 176.300 0.018 0.000 0.972 41 D CA 1.407 55.416 54.000 0.014 0.000 0.835 41 D CB 0.261 41.067 40.800 0.011 0.000 0.966 41 D HN 0.564 nan 8.370 nan 0.000 0.476 42 I N 0.162 120.743 120.570 0.017 0.000 2.892 42 I HA 0.122 4.292 4.170 -0.000 0.000 0.306 42 I C -0.581 175.549 176.117 0.023 0.000 1.078 42 I CA -0.448 60.866 61.300 0.023 0.000 1.032 42 I CB 2.317 40.328 38.000 0.019 0.000 1.229 42 I HN -0.262 nan 8.210 nan 0.000 0.435 43 T N 6.788 121.362 114.554 0.032 0.000 2.884 43 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 43 T C -0.234 174.480 174.700 0.024 0.000 0.998 43 T CA 0.085 62.207 62.100 0.036 0.000 1.124 43 T CB 0.234 69.134 68.868 0.053 0.000 0.931 43 T HN 0.261 nan 8.240 nan 0.000 0.531 44 I N 4.305 124.887 120.570 0.019 0.000 2.534 44 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 44 I C -0.686 175.440 176.117 0.014 0.000 1.077 44 I CA -0.988 60.309 61.300 -0.005 0.000 1.051 44 I CB 1.846 39.839 38.000 -0.012 0.000 1.234 44 I HN 0.336 nan 8.210 nan 0.000 0.425 45 I N 4.149 124.719 120.570 -0.001 0.000 2.392 45 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 45 I C 0.794 176.923 176.117 0.021 0.000 0.985 45 I CA -0.389 60.952 61.300 0.068 0.000 1.221 45 I CB 1.741 39.881 38.000 0.233 0.000 1.366 45 I HN 0.645 nan 8.210 nan 0.000 0.467 46 S N 4.361 120.092 115.700 0.051 0.000 2.579 46 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 46 S C 0.850 175.491 174.600 0.068 0.000 1.345 46 S CA -0.329 57.892 58.200 0.034 0.000 1.031 46 S CB 1.071 64.291 63.200 0.034 0.000 0.892 46 S HN 0.613 nan 8.310 nan 0.000 0.529 47 E N 0.826 121.052 120.200 0.043 0.000 2.265 47 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 47 E C 1.691 178.349 176.600 0.096 0.000 0.996 47 E CA 1.006 57.451 56.400 0.076 0.000 0.832 47 E CB -0.060 29.660 29.700 0.034 0.000 0.756 47 E HN 0.874 nan 8.360 nan 0.000 0.491 48 E N 0.645 120.881 120.200 0.060 0.000 2.208 48 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 48 E C 0.911 177.528 176.600 0.029 0.000 0.988 48 E CA 0.753 57.175 56.400 0.036 0.000 0.828 48 E CB 0.291 30.004 29.700 0.022 0.000 0.763 48 E HN 0.148 nan 8.360 nan 0.000 0.478 49 D N -0.747 119.688 120.400 0.057 0.000 2.355 49 D HA -0.051 4.589 4.640 -0.000 0.000 0.206 49 D C 0.008 176.306 176.300 -0.003 0.000 1.010 49 D CA 0.037 54.055 54.000 0.030 0.000 0.875 49 D CB -0.101 40.733 40.800 0.058 0.000 0.966 49 D HN 0.221 nan 8.370 nan 0.000 0.512 50 W N 3.264 124.476 121.300 -0.147 0.000 2.356 50 W HA 0.214 4.874 4.660 0.000 0.000 0.311 50 W C -2.477 173.870 176.519 -0.287 0.000 1.328 50 W CA -1.663 55.557 57.345 -0.208 0.000 1.251 50 W CB 0.633 30.043 29.460 -0.083 0.000 1.280 50 W HN -0.156 nan 8.180 nan 0.000 0.524 51 P HA -0.037 nan 4.420 nan 0.000 0.268 51 P C 1.137 178.131 177.300 -0.509 0.000 1.204 51 P CA 0.665 63.230 63.100 -0.892 0.000 0.768 51 P CB 0.800 31.523 31.700 -1.628 0.000 0.842 52 T N -1.359 113.078 114.554 -0.195 0.000 2.833 52 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 52 T C 0.924 175.660 174.700 0.060 0.000 1.054 52 T CA 1.409 63.506 62.100 -0.005 0.000 1.135 52 T CB -0.656 68.221 68.868 0.015 0.000 0.869 52 T HN 0.440 nan 8.240 nan 0.000 0.466 53 D N -0.888 119.548 120.400 0.060 0.000 2.336 53 D HA 0.037 4.677 4.640 -0.000 0.000 0.228 53 D C -0.738 175.772 176.300 0.349 0.000 1.120 53 D CA -0.679 53.428 54.000 0.178 0.000 0.839 53 D CB -0.644 40.248 40.800 0.154 0.000 0.932 53 D HN 0.457 nan 8.370 nan 0.000 0.509 54 W N 2.941 124.236 121.300 -0.009 0.000 2.311 54 W HA 0.362 5.021 4.660 -0.000 0.000 0.317 54 W C -2.190 174.533 176.519 0.339 0.000 1.065 54 W CA -3.335 54.028 57.345 0.031 0.000 1.364 54 W CB 0.281 29.484 29.460 -0.429 0.000 1.233 54 W HN -0.125 nan 8.180 nan 0.000 0.409 55 P HA 0.071 nan 4.420 nan 0.000 0.266 55 P C -0.382 177.137 177.300 0.365 0.000 1.195 55 P CA 0.368 63.654 63.100 0.309 0.000 0.768 55 P CB 1.307 33.075 31.700 0.114 0.000 0.838 56 V N 0.978 121.031 119.914 0.230 0.000 2.914 56 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 56 V C -0.173 175.963 176.094 0.071 0.000 1.084 56 V CA -1.188 61.189 62.300 0.130 0.000 0.963 56 V CB 2.050 33.890 31.823 0.028 0.000 1.025 56 V HN 0.611 nan 8.190 nan 0.000 0.432 57 M N 1.087 120.711 119.600 0.039 0.000 2.528 57 M HA 0.800 5.280 4.480 -0.000 0.000 0.321 57 M C -0.798 175.498 176.300 -0.007 0.000 1.153 57 M CA -0.363 54.946 55.300 0.015 0.000 0.951 57 M CB 2.124 34.729 32.600 0.009 0.000 1.705 57 M HN 0.749 nan 8.290 nan 0.000 0.451 73 M N 1.071 120.649 119.600 -0.037 0.000 2.658 73 M HA 0.620 5.100 4.480 -0.000 0.000 0.295 73 M C -0.489 175.774 176.300 -0.062 0.000 1.248 73 M CA -0.541 54.726 55.300 -0.055 0.000 0.843 73 M CB 3.092 35.660 32.600 -0.052 0.000 1.749 73 M HN 0.219 nan 8.290 nan 0.000 0.464 74 R N 0.646 121.090 120.500 -0.093 0.000 2.807 74 R HA 0.595 4.935 4.340 -0.000 0.000 0.276 74 R C -1.213 175.014 176.300 -0.121 0.000 0.979 74 R CA -1.038 55.005 56.100 -0.097 0.000 0.928 74 R CB 2.446 32.688 30.300 -0.096 0.000 1.191 74 R HN 0.464 nan 8.270 nan 0.000 0.471 75 K N 0.687 121.041 120.400 -0.077 0.000 2.207 75 K HA 0.228 4.548 4.320 -0.000 0.000 0.255 75 K C -0.565 176.035 176.600 -0.000 0.000 0.941 75 K CA -0.344 55.917 56.287 -0.042 0.000 0.825 75 K CB 2.083 34.579 32.500 -0.006 0.000 1.119 75 K HN 0.471 nan 8.250 nan 0.000 0.430 76 S N 2.032 117.761 115.700 0.048 0.000 2.537 76 S HA 0.022 4.492 4.470 -0.000 0.000 0.286 76 S C 1.175 175.974 174.600 0.332 0.000 1.299 76 S CA 0.107 58.447 58.200 0.234 0.000 1.067 76 S CB 0.675 64.091 63.200 0.361 0.000 0.864 76 S HN 0.715 nan 8.310 nan 0.000 0.494 77 R N 2.971 123.651 120.500 0.300 0.000 2.090 77 R HA 0.003 4.343 4.340 -0.000 0.000 0.228 77 R C -0.181 176.333 176.300 0.356 0.000 1.110 77 R CA 1.090 57.343 56.100 0.255 0.000 0.973 77 R CB 0.015 30.418 30.300 0.171 0.000 0.869 77 R HN 0.664 nan 8.270 nan 0.000 0.440 78 D N 0.470 121.059 120.400 0.314 0.000 2.253 78 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 78 D C -0.356 175.963 176.300 0.032 0.000 1.049 78 D CA -0.241 53.869 54.000 0.184 0.000 0.929 78 D CB 1.193 42.001 40.800 0.014 0.000 1.176 78 D HN 0.123 nan 8.370 nan 0.000 0.437 79 M N 1.916 121.383 119.600 -0.221 0.000 2.200 79 M HA 0.185 4.665 4.480 -0.000 0.000 0.355 79 M C -1.100 174.963 176.300 -0.395 0.000 1.283 79 M CA -0.110 54.742 55.300 -0.747 0.000 1.124 79 M CB 0.352 32.566 32.600 -0.643 0.000 1.625 79 M HN 0.157 nan 8.290 nan 0.000 0.463 80 I N 4.348 124.710 120.570 -0.346 0.000 2.378 80 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 80 I C -0.236 175.800 176.117 -0.135 0.000 0.992 80 I CA -0.389 60.804 61.300 -0.179 0.000 1.154 80 I CB 1.423 39.443 38.000 0.032 0.000 1.315 80 I HN 0.748 nan 8.210 nan 0.000 0.448 81 E N 5.144 125.278 120.200 -0.110 0.000 2.249 81 E HA 0.515 4.865 4.350 -0.000 0.000 0.280 81 E C -1.446 175.150 176.600 -0.008 0.000 1.016 81 E CA -0.468 55.892 56.400 -0.067 0.000 0.830 81 E CB 1.586 31.243 29.700 -0.071 0.000 1.081 81 E HN 0.381 nan 8.360 nan 0.000 0.395 82 V N 3.556 123.475 119.914 0.008 0.000 2.444 82 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 82 V C 0.195 176.311 176.094 0.037 0.000 1.022 82 V CA -0.636 61.689 62.300 0.042 0.000 0.850 82 V CB 1.662 33.517 31.823 0.053 0.000 0.992 82 V HN 0.759 nan 8.190 nan 0.000 0.426 83 G N 3.566 112.397 108.800 0.051 0.000 2.574 83 G HA2 0.583 4.543 3.960 -0.000 0.000 0.306 83 G HA3 0.583 4.543 3.960 -0.000 0.000 0.306 83 G C -0.870 174.068 174.900 0.064 0.000 1.334 83 G CA -0.470 44.660 45.100 0.050 0.000 0.954 83 G HN 0.507 nan 8.290 nan 0.000 0.500 84 V N 3.497 123.440 119.914 0.050 0.000 2.583 84 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 84 V C 0.225 176.344 176.094 0.042 0.000 1.051 84 V CA -0.145 62.183 62.300 0.047 0.000 1.010 84 V CB 1.191 33.036 31.823 0.035 0.000 0.988 84 V HN 0.566 nan 8.190 nan 0.000 0.478 85 I N 4.949 125.543 120.570 0.040 0.000 2.406 85 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 85 I C 0.233 176.355 176.117 0.007 0.000 0.999 85 I CA -0.489 60.824 61.300 0.023 0.000 1.124 85 I CB 1.370 39.380 38.000 0.016 0.000 1.289 85 I HN 0.577 nan 8.210 nan 0.000 0.441 86 N N 5.131 123.833 118.700 0.003 0.000 2.399 86 N HA 0.197 4.937 4.740 -0.000 0.000 0.250 86 N C 1.076 176.578 175.510 -0.012 0.000 1.272 86 N CA -0.353 52.695 53.050 -0.002 0.000 0.928 86 N CB 1.072 39.559 38.487 -0.000 0.000 1.158 86 N HN 0.531 nan 8.380 nan 0.000 0.463 87 R N 0.541 121.034 120.500 -0.012 0.000 2.117 87 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 87 R C 0.520 176.808 176.300 -0.021 0.000 1.143 87 R CA 1.664 57.754 56.100 -0.018 0.000 0.968 87 R CB -0.226 30.066 30.300 -0.015 0.000 0.863 87 R HN 0.657 nan 8.270 nan 0.000 0.444 88 D N -1.778 118.612 120.400 -0.016 0.000 2.349 88 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 88 D C 1.080 177.369 176.300 -0.019 0.000 1.029 88 D CA 0.889 54.879 54.000 -0.016 0.000 0.879 88 D CB 0.170 40.963 40.800 -0.011 0.000 0.906 88 D HN 0.324 nan 8.370 nan 0.000 0.528 89 G N 0.135 108.921 108.800 -0.022 0.000 2.195 89 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 89 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 89 G C 0.403 175.296 174.900 -0.012 0.000 0.984 89 G CA 0.334 45.419 45.100 -0.025 0.000 0.633 89 G HN 0.836 nan 8.290 nan 0.000 0.525 90 S N 0.273 115.969 115.700 -0.006 0.000 2.576 90 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 90 S C 0.348 174.952 174.600 0.008 0.000 1.339 90 S CA -0.528 57.673 58.200 0.001 0.000 1.039 90 S CB 1.601 64.802 63.200 0.001 0.000 0.902 90 S HN 0.650 nan 8.310 nan 0.000 0.516 91 L N 2.331 123.562 121.223 0.013 0.000 2.307 91 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 91 L C 0.682 177.562 176.870 0.018 0.000 1.051 91 L CA -0.721 54.132 54.840 0.021 0.000 0.804 91 L CB 0.949 43.024 42.059 0.027 0.000 1.197 91 L HN 0.680 nan 8.230 nan 0.000 0.431 92 E N 1.947 122.160 120.200 0.020 0.000 2.280 92 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 92 E C -0.442 176.169 176.600 0.017 0.000 1.088 92 E CA -0.823 55.587 56.400 0.017 0.000 0.915 92 E CB 0.888 30.599 29.700 0.019 0.000 1.141 92 E HN 0.422 nan 8.360 nan 0.000 0.433 93 R N 0.211 120.719 120.500 0.014 0.000 2.522 93 R HA 0.258 4.598 4.340 -0.000 0.000 0.284 93 R C -2.322 173.986 176.300 0.012 0.000 1.032 93 R CA -1.005 55.101 56.100 0.011 0.000 1.049 93 R CB -0.872 29.433 30.300 0.009 0.000 0.956 93 R HN 0.042 nan 8.270 nan 0.000 0.422 94 P HA 0.114 nan 4.420 nan 0.000 0.272 94 P C -0.815 176.486 177.300 0.001 0.000 1.230 94 P CA -0.243 62.861 63.100 0.007 0.000 0.788 94 P CB 0.647 32.346 31.700 -0.001 0.000 0.949 95 L N 1.105 122.327 121.223 -0.000 0.000 2.354 95 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 95 L C -0.459 176.395 176.870 -0.026 0.000 1.008 95 L CA -0.950 53.887 54.840 -0.004 0.000 0.819 95 L CB 1.508 43.572 42.059 0.009 0.000 1.339 95 L HN 0.126 nan 8.230 nan 0.000 0.420 96 L N 3.693 124.893 121.223 -0.039 0.000 2.313 96 L HA 0.669 5.009 4.340 -0.000 0.000 0.283 96 L C -0.800 176.009 176.870 -0.102 0.000 1.013 96 L CA -0.581 54.203 54.840 -0.093 0.000 0.816 96 L CB 1.645 43.649 42.059 -0.091 0.000 1.236 96 L HN 0.469 nan 8.230 nan 0.000 0.419 97 L N 0.213 121.327 121.223 -0.181 0.000 2.630 97 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 97 L C -1.524 175.170 176.870 -0.294 0.000 1.072 97 L CA -0.533 54.233 54.840 -0.124 0.000 0.885 97 L CB 1.742 43.809 42.059 0.014 0.000 1.502 97 L HN 0.180 nan 8.230 nan 0.000 0.406 98 F N 1.742 121.723 119.950 0.053 0.000 2.366 98 F HA 0.561 5.088 4.527 -0.000 0.000 0.357 98 F C -2.145 173.680 175.800 0.042 0.000 1.107 98 F CA -1.524 56.512 58.000 0.061 0.000 1.208 98 F CB 0.797 39.820 39.000 0.038 0.000 1.464 98 F HN 0.295 nan 8.300 nan 0.000 0.501 99 P HA 0.176 nan 4.420 nan 0.000 0.270 99 P C -0.427 176.865 177.300 -0.014 0.000 1.223 99 P CA -0.211 62.938 63.100 0.081 0.000 0.785 99 P CB 1.051 32.819 31.700 0.112 0.000 0.923 100 A N 1.473 124.262 122.820 -0.051 0.000 2.302 100 A HA 0.539 4.859 4.320 -0.000 0.000 0.285 100 A C -0.417 177.034 177.584 -0.221 0.000 1.105 100 A CA -0.498 51.471 52.037 -0.113 0.000 0.816 100 A CB 0.462 19.424 19.000 -0.064 0.000 1.067 100 A HN 0.345 nan 8.150 nan 0.000 0.489 101 V N 0.630 120.364 119.914 -0.300 0.000 2.540 101 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 101 V C 0.271 176.244 176.094 -0.201 0.000 1.035 101 V CA 0.267 62.340 62.300 -0.377 0.000 0.873 101 V CB 1.071 32.437 31.823 -0.761 0.000 0.992 101 V HN 1.513 nan 8.190 nan 0.000 0.428 102 A N 4.075 126.817 122.820 -0.130 0.000 2.599 102 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 102 A C -0.667 176.892 177.584 -0.042 0.000 1.101 102 A CA -0.730 51.263 52.037 -0.075 0.000 0.674 102 A CB 1.505 20.471 19.000 -0.057 0.000 1.277 102 A HN 0.738 nan 8.150 nan 0.000 0.419 103 M N 2.197 121.781 119.600 -0.028 0.000 3.596 103 M HA 0.230 4.710 4.480 -0.000 0.000 0.212 103 M C -0.083 176.213 176.300 -0.008 0.000 1.519 103 M CA 0.007 55.299 55.300 -0.013 0.000 1.670 103 M CB -0.931 31.663 32.600 -0.009 0.000 1.113 103 M HN 0.623 nan 8.290 nan 0.000 0.565 104 V N -0.351 119.560 119.914 -0.006 0.000 3.093 104 V HA 0.589 4.709 4.120 -0.000 0.000 0.320 104 V C 0.600 176.697 176.094 0.005 0.000 1.093 104 V CA -0.920 61.379 62.300 -0.001 0.000 1.016 104 V CB 1.733 33.554 31.823 -0.002 0.000 1.096 104 V HN 0.741 nan 8.190 nan 0.000 0.452 105 R N 0.591 121.094 120.500 0.006 0.000 2.609 105 R HA 0.626 4.966 4.340 -0.000 0.000 0.326 105 R C 0.142 176.448 176.300 0.010 0.000 1.090 105 R CA 0.392 56.497 56.100 0.008 0.000 1.072 105 R CB 0.241 30.544 30.300 0.005 0.000 1.330 105 R HN 1.325 nan 8.270 nan 0.000 0.572 106 G N 0.089 108.897 108.800 0.013 0.000 2.503 106 G HA2 0.140 4.100 3.960 -0.000 0.000 0.305 106 G HA3 0.140 4.100 3.960 -0.000 0.000 0.305 106 G C -1.270 173.643 174.900 0.022 0.000 1.575 106 G CA -0.714 44.396 45.100 0.017 0.000 0.890 106 G HN 0.080 nan 8.290 nan 0.000 0.612 107 S N -0.208 115.511 115.700 0.032 0.000 2.585 107 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 107 S C 0.170 174.790 174.600 0.034 0.000 1.339 107 S CA 0.076 58.301 58.200 0.042 0.000 1.028 107 S CB 0.836 64.074 63.200 0.064 0.000 0.906 107 S HN 0.491 nan 8.310 nan 0.000 0.528 108 I N 1.892 122.483 120.570 0.033 0.000 2.498 108 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 108 I C -0.904 175.234 176.117 0.035 0.000 1.032 108 I CA -0.274 61.043 61.300 0.028 0.000 1.073 108 I CB 1.508 39.520 38.000 0.019 0.000 1.251 108 I HN 0.378 nan 8.210 nan 0.000 0.426 109 L N 5.740 126.983 121.223 0.033 0.000 2.257 109 L HA 0.573 4.913 4.340 -0.000 0.000 0.290 109 L C 0.791 177.678 176.870 0.029 0.000 1.044 109 L CA -0.379 54.483 54.840 0.036 0.000 0.810 109 L CB 0.967 43.049 42.059 0.037 0.000 1.193 109 L HN 0.718 nan 8.230 nan 0.000 0.425 110 G N 2.204 111.022 108.800 0.029 0.000 2.563 110 G HA2 0.248 4.208 3.960 -0.000 0.000 0.283 110 G HA3 0.248 4.208 3.960 -0.000 0.000 0.283 110 G C 0.693 175.608 174.900 0.025 0.000 1.309 110 G CA -0.544 44.571 45.100 0.024 0.000 1.022 110 G HN 0.680 nan 8.290 nan 0.000 0.501 111 R N -0.319 120.194 120.500 0.022 0.000 2.237 111 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 111 R C 1.970 178.284 176.300 0.024 0.000 1.080 111 R CA 1.292 57.404 56.100 0.021 0.000 0.995 111 R CB -0.027 30.283 30.300 0.018 0.000 0.875 111 R HN 0.708 nan 8.270 nan 0.000 0.462 112 D N 0.291 120.707 120.400 0.028 0.000 2.097 112 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 112 D C 1.859 178.178 176.300 0.031 0.000 0.989 112 D CA 0.964 54.984 54.000 0.033 0.000 0.827 112 D CB -0.898 39.927 40.800 0.042 0.000 0.966 112 D HN 0.148 nan 8.370 nan 0.000 0.456 113 C N 0.257 119.576 119.300 0.032 0.000 2.457 113 C HA 0.130 4.590 4.460 -0.000 0.000 0.278 113 C C 2.833 177.838 174.990 0.025 0.000 1.309 113 C CA -0.040 58.996 59.018 0.030 0.000 1.735 113 C CB -1.367 26.393 27.740 0.034 0.000 1.992 113 C HN 0.347 nan 8.230 nan 0.000 0.493 114 L N 0.596 121.833 121.223 0.023 0.000 2.012 114 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 114 L C 2.787 179.668 176.870 0.018 0.000 1.073 114 L CA 2.316 57.168 54.840 0.020 0.000 0.748 114 L CB -1.305 40.764 42.059 0.018 0.000 0.891 114 L HN 0.509 nan 8.230 nan 0.000 0.431 115 Q N 0.187 119.999 119.800 0.018 0.000 2.084 115 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 115 Q C 2.183 178.193 176.000 0.017 0.000 0.978 115 Q CA 1.695 57.508 55.803 0.017 0.000 0.844 115 Q CB -0.227 28.521 28.738 0.018 0.000 0.898 115 Q HN 0.518 nan 8.270 nan 0.000 0.426 116 G N 0.775 109.586 108.800 0.019 0.000 2.450 116 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 116 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 116 G C 1.249 176.158 174.900 0.015 0.000 1.130 116 G CA 0.658 45.768 45.100 0.017 0.000 0.760 116 G HN 0.335 nan 8.290 nan 0.000 0.557 117 L N 0.179 121.412 121.223 0.016 0.000 2.492 117 L HA 0.237 4.577 4.340 -0.000 0.000 0.223 117 L C 2.028 178.906 176.870 0.013 0.000 1.132 117 L CA 0.397 55.245 54.840 0.015 0.000 0.850 117 L CB -0.132 41.937 42.059 0.016 0.000 0.966 117 L HN 0.351 nan 8.230 nan 0.000 0.454 118 G N 0.860 109.667 108.800 0.013 0.000 2.176 118 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 118 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 118 G C 0.206 175.112 174.900 0.011 0.000 1.024 118 G CA -0.105 45.002 45.100 0.011 0.000 0.755 118 G HN 0.228 nan 8.290 nan 0.000 0.507 119 L N -0.398 120.832 121.223 0.012 0.000 2.464 119 L HA 0.647 4.987 4.340 -0.000 0.000 0.264 119 L C 1.204 178.081 176.870 0.010 0.000 1.199 119 L CA -0.358 54.489 54.840 0.011 0.000 0.818 119 L CB 0.666 42.732 42.059 0.012 0.000 1.102 119 L HN 0.550 nan 8.230 nan 0.000 0.473 120 R N 1.728 122.234 120.500 0.010 0.000 2.698 120 R HA 0.642 4.982 4.340 -0.000 0.000 0.275 120 R C -1.806 174.500 176.300 0.009 0.000 1.001 120 R CA -0.943 55.163 56.100 0.009 0.000 0.896 120 R CB 1.427 31.732 30.300 0.008 0.000 1.218 120 R HN 0.479 nan 8.270 nan 0.000 0.462 121 L N 1.911 123.140 121.223 0.009 0.000 2.282 121 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 121 L C -0.497 176.378 176.870 0.009 0.000 1.033 121 L CA -0.313 54.533 54.840 0.010 0.000 0.807 121 L CB 1.992 44.057 42.059 0.010 0.000 1.209 121 L HN 0.896 nan 8.230 nan 0.000 0.423 122 T N 1.072 115.631 114.554 0.008 0.000 2.886 122 T HA 0.253 4.603 4.350 -0.000 0.000 0.330 122 T C -0.331 174.373 174.700 0.007 0.000 1.488 122 T CA -0.659 61.446 62.100 0.008 0.000 1.054 122 T CB 1.149 70.021 68.868 0.007 0.000 1.348 122 T HN 0.706 nan 8.240 nan 0.000 0.489 123 N N 2.835 121.539 118.700 0.007 0.000 2.171 123 N HA 0.262 5.002 4.740 -0.000 0.000 0.212 123 N C 0.106 175.620 175.510 0.006 0.000 1.184 123 N CA -0.204 52.850 53.050 0.007 0.000 0.888 123 N CB 0.048 38.539 38.487 0.007 0.000 1.038 123 N HN 0.459 nan 8.380 nan 0.000 0.517 124 L N 0.000 121.226 121.223 0.005 0.000 2.949 124 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 124 L CA 0.000 54.843 54.840 0.005 0.000 0.813 124 L CB 0.000 42.062 42.059 0.005 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502