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 3kix_1_f DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 R N 0.260 120.695 120.500 -0.107 0.000 2.836 2 R HA 0.744 5.084 4.340 -0.000 0.000 0.269 2 R C -0.544 175.446 176.300 -0.516 0.000 1.010 2 R CA -1.079 54.824 56.100 -0.328 0.000 0.930 2 R CB 2.992 33.019 30.300 -0.456 0.000 1.218 2 R HN 0.558 nan 8.270 nan 0.000 0.473 3 R N 1.660 121.866 120.500 -0.490 0.000 2.254 3 R HA 0.307 4.647 4.340 -0.000 0.000 0.318 3 R C -1.243 174.762 176.300 -0.492 0.000 1.031 3 R CA -0.060 55.827 56.100 -0.356 0.000 0.905 3 R CB 0.492 30.696 30.300 -0.161 0.000 1.050 3 R HN 0.482 nan 8.270 nan 0.000 0.456 4 Y N 1.040 121.320 120.300 -0.034 0.000 2.570 4 Y HA 0.268 4.818 4.550 -0.000 0.000 0.345 4 Y C -0.142 175.689 175.900 -0.114 0.000 1.014 4 Y CA -0.997 57.071 58.100 -0.053 0.000 1.063 4 Y CB 2.147 40.569 38.460 -0.063 0.000 1.272 4 Y HN 0.496 nan 8.280 nan 0.000 0.477 5 E N 1.374 121.616 120.200 0.071 0.000 2.969 5 E HA 0.272 4.622 4.350 -0.000 0.000 0.213 5 E C -1.172 175.314 176.600 -0.190 0.000 1.107 5 E CA -0.320 56.006 56.400 -0.123 0.000 1.007 5 E CB 0.798 30.583 29.700 0.143 0.000 1.326 5 E HN 0.333 nan 8.360 nan 0.000 0.432 6 V N 2.890 122.642 119.914 -0.270 0.000 2.459 6 V HA -0.101 4.018 4.120 -0.000 0.000 0.255 6 V C 0.621 176.545 176.094 -0.283 0.000 1.015 6 V CA 0.529 62.664 62.300 -0.274 0.000 1.163 6 V CB -1.183 30.433 31.823 -0.344 0.000 1.109 6 V HN 0.486 nan 8.190 nan 0.000 0.473 7 N N 4.737 123.368 118.700 -0.115 0.000 2.408 7 N HA 0.756 5.496 4.740 -0.000 0.000 0.260 7 N C -0.565 174.880 175.510 -0.108 0.000 1.242 7 N CA -0.664 52.384 53.050 -0.003 0.000 0.959 7 N CB 1.445 40.003 38.487 0.119 0.000 1.201 7 N HN 0.442 nan 8.380 nan 0.000 0.511 8 I N 0.390 120.910 120.570 -0.083 0.000 2.800 8 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 8 I C -1.546 174.449 176.117 -0.203 0.000 1.538 8 I CA -0.719 60.494 61.300 -0.145 0.000 1.010 8 I CB 2.289 40.190 38.000 -0.166 0.000 1.381 8 I HN 0.147 nan 8.210 nan 0.000 0.462 9 V N 5.593 125.362 119.914 -0.241 0.000 2.668 9 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 9 V C -0.663 175.339 176.094 -0.153 0.000 1.071 9 V CA -0.448 61.639 62.300 -0.354 0.000 0.894 9 V CB 1.891 33.355 31.823 -0.598 0.000 1.008 9 V HN 0.398 nan 8.190 nan 0.000 0.425 10 L N 2.266 123.465 121.223 -0.039 0.000 2.299 10 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 10 L C 0.611 177.500 176.870 0.031 0.000 1.012 10 L CA -0.699 54.148 54.840 0.012 0.000 0.816 10 L CB 0.731 42.821 42.059 0.051 0.000 1.355 10 L HN 0.536 nan 8.230 nan 0.000 0.457 11 N N 2.783 121.491 118.700 0.014 0.000 2.414 11 N HA 0.013 4.753 4.740 -0.000 0.000 0.268 11 N C -1.978 173.553 175.510 0.034 0.000 1.286 11 N CA -0.685 52.374 53.050 0.015 0.000 0.896 11 N CB 0.810 39.296 38.487 -0.002 0.000 1.093 11 N HN 0.352 nan 8.380 nan 0.000 0.480 12 P HA 0.120 nan 4.420 nan 0.000 0.253 12 P C -0.803 176.525 177.300 0.047 0.000 1.508 12 P CA 0.194 63.348 63.100 0.090 0.000 0.883 12 P CB 0.029 31.796 31.700 0.111 0.000 1.519 13 N N 0.388 119.097 118.700 0.015 0.000 2.622 13 N HA 0.228 4.968 4.740 -0.000 0.000 0.293 13 N C -0.606 174.894 175.510 -0.016 0.000 1.788 13 N CA -0.096 52.956 53.050 0.004 0.000 0.860 13 N CB 0.953 39.446 38.487 0.009 0.000 1.388 13 N HN 0.186 nan 8.380 nan 0.000 0.496 14 L N 0.895 122.094 121.223 -0.040 0.000 2.346 14 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 14 L C -0.035 176.795 176.870 -0.067 0.000 1.006 14 L CA -1.124 53.681 54.840 -0.057 0.000 0.817 14 L CB 1.675 43.684 42.059 -0.082 0.000 1.272 14 L HN 0.131 nan 8.230 nan 0.000 0.421 15 D N 1.312 121.682 120.400 -0.050 0.000 2.382 15 D HA -0.034 4.606 4.640 -0.000 0.000 0.240 15 D C 1.066 177.327 176.300 -0.064 0.000 1.146 15 D CA -0.529 53.444 54.000 -0.045 0.000 0.897 15 D CB 0.716 41.499 40.800 -0.029 0.000 1.197 15 D HN 0.499 nan 8.370 nan 0.000 0.432 16 Q N 1.703 121.468 119.800 -0.060 0.000 2.268 16 Q HA -0.237 4.103 4.340 -0.000 0.000 0.210 16 Q C 1.295 177.260 176.000 -0.057 0.000 0.988 16 Q CA 1.588 57.350 55.803 -0.068 0.000 0.883 16 Q CB -0.959 27.755 28.738 -0.040 0.000 0.911 16 Q HN 0.493 nan 8.270 nan 0.000 0.430 17 S N 1.609 117.284 115.700 -0.041 0.000 2.343 17 S HA -0.156 4.313 4.470 -0.000 0.000 0.212 17 S C 1.982 176.560 174.600 -0.036 0.000 1.033 17 S CA 1.159 59.340 58.200 -0.030 0.000 1.004 17 S CB -0.324 62.863 63.200 -0.021 0.000 0.977 17 S HN 0.455 nan 8.310 nan 0.000 0.427 18 Q N 0.840 120.618 119.800 -0.037 0.000 2.065 18 Q HA -0.236 4.104 4.340 -0.000 0.000 0.213 18 Q C 2.267 178.238 176.000 -0.050 0.000 1.012 18 Q CA 1.891 57.672 55.803 -0.037 0.000 0.876 18 Q CB -0.629 28.086 28.738 -0.039 0.000 0.954 18 Q HN 0.448 nan 8.270 nan 0.000 0.413 19 L N 0.090 121.262 121.223 -0.085 0.000 2.021 19 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 19 L C 2.253 179.077 176.870 -0.077 0.000 1.074 19 L CA 1.679 56.442 54.840 -0.129 0.000 0.760 19 L CB -0.389 41.518 42.059 -0.252 0.000 0.889 19 L HN 0.299 nan 8.230 nan 0.000 0.433 20 A N -0.527 122.260 122.820 -0.056 0.000 1.969 20 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 20 A C 2.072 179.655 177.584 -0.003 0.000 1.169 20 A CA 1.147 53.173 52.037 -0.020 0.000 0.635 20 A CB -0.465 18.525 19.000 -0.016 0.000 0.810 20 A HN 0.421 nan 8.150 nan 0.000 0.445 21 L N 0.014 121.231 121.223 -0.010 0.000 1.948 21 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 21 L C 2.648 179.522 176.870 0.008 0.000 1.074 21 L CA 1.868 56.708 54.840 -0.001 0.000 0.753 21 L CB -1.701 40.354 42.059 -0.007 0.000 0.888 21 L HN 0.416 nan 8.230 nan 0.000 0.432 22 E N 0.232 120.432 120.200 0.001 0.000 2.049 22 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 22 E C 2.038 178.659 176.600 0.034 0.000 1.007 22 E CA 1.188 57.593 56.400 0.009 0.000 0.809 22 E CB -0.367 29.332 29.700 -0.002 0.000 0.749 22 E HN 0.366 nan 8.360 nan 0.000 0.450 23 K N 0.881 121.309 120.400 0.047 0.000 2.362 23 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 23 K C 1.912 178.573 176.600 0.102 0.000 1.045 23 K CA 1.359 57.707 56.287 0.102 0.000 0.936 23 K CB 0.147 32.707 32.500 0.099 0.000 0.747 23 K HN 0.083 nan 8.250 nan 0.000 0.467 24 E N 0.269 120.507 120.200 0.062 0.000 2.340 24 E HA -0.068 4.281 4.350 -0.000 0.000 0.198 24 E C 1.800 178.431 176.600 0.053 0.000 0.961 24 E CA 0.048 56.482 56.400 0.056 0.000 0.905 24 E CB 0.136 29.857 29.700 0.035 0.000 0.884 24 E HN 0.175 nan 8.360 nan 0.000 0.491 25 I N 1.975 122.570 120.570 0.041 0.000 2.226 25 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 25 I C 2.522 178.660 176.117 0.035 0.000 1.100 25 I CA 0.832 62.151 61.300 0.031 0.000 1.374 25 I CB -0.719 37.291 38.000 0.016 0.000 1.057 25 I HN 0.159 nan 8.210 nan 0.000 0.413 26 I N 0.495 121.091 120.570 0.044 0.000 2.151 26 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 26 I C 2.584 178.753 176.117 0.086 0.000 1.080 26 I CA 1.207 62.530 61.300 0.037 0.000 1.339 26 I CB -0.478 37.564 38.000 0.071 0.000 1.039 26 I HN 0.308 nan 8.210 nan 0.000 0.409 27 Q N 0.711 120.588 119.800 0.129 0.000 2.096 27 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 27 Q C 2.265 178.315 176.000 0.084 0.000 0.982 27 Q CA 1.567 57.442 55.803 0.120 0.000 0.850 27 Q CB -0.536 28.253 28.738 0.085 0.000 0.901 27 Q HN 0.563 nan 8.270 nan 0.000 0.422 28 R N 0.562 121.103 120.500 0.068 0.000 2.070 28 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 28 R C 2.432 178.788 176.300 0.093 0.000 1.138 28 R CA 1.265 57.406 56.100 0.069 0.000 0.936 28 R CB -0.663 29.671 30.300 0.057 0.000 0.839 28 R HN 0.293 nan 8.270 nan 0.000 0.429 29 A N 1.847 124.710 122.820 0.071 0.000 1.873 29 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 29 A C 2.204 179.851 177.584 0.105 0.000 1.269 29 A CA 2.010 54.083 52.037 0.060 0.000 0.671 29 A CB -1.180 17.759 19.000 -0.101 0.000 0.842 29 A HN 0.252 nan 8.150 nan 0.000 0.460 30 L N -1.218 120.021 121.223 0.028 0.000 1.957 30 L HA -0.339 4.000 4.340 -0.000 0.000 0.228 30 L C 2.701 179.650 176.870 0.133 0.000 1.086 30 L CA 2.381 57.256 54.840 0.058 0.000 0.796 30 L CB -1.208 40.896 42.059 0.075 0.000 0.900 30 L HN 0.669 nan 8.230 nan 0.000 0.439 31 E N 0.538 120.803 120.200 0.109 0.000 2.208 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 31 E C 1.825 178.488 176.600 0.105 0.000 1.014 31 E CA 2.024 58.480 56.400 0.093 0.000 0.819 31 E CB -0.125 29.617 29.700 0.069 0.000 0.735 31 E HN 0.600 nan 8.360 nan 0.000 0.469 32 N N -1.250 117.543 118.700 0.155 0.000 2.171 32 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 32 N C 1.091 176.623 175.510 0.037 0.000 1.021 32 N CA 0.751 53.859 53.050 0.096 0.000 0.854 32 N CB -0.051 38.497 38.487 0.103 0.000 0.994 32 N HN 0.188 nan 8.380 nan 0.000 0.426 33 Y N 0.176 120.475 120.300 -0.002 0.000 2.578 33 Y HA 0.160 4.710 4.550 -0.000 0.000 0.297 33 Y C 1.742 177.645 175.900 0.005 0.000 1.176 33 Y CA 0.303 58.400 58.100 -0.005 0.000 1.315 33 Y CB -0.068 38.381 38.460 -0.018 0.000 1.031 33 Y HN 0.136 nan 8.280 nan 0.000 0.524 34 G N -0.611 108.266 108.800 0.129 0.000 2.175 34 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 34 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 34 G C 0.401 175.356 174.900 0.092 0.000 0.982 34 G CA -0.189 44.962 45.100 0.085 0.000 0.641 34 G HN 0.615 nan 8.290 nan 0.000 0.527 35 A N 0.809 123.697 122.820 0.112 0.000 2.476 35 A HA 0.572 4.891 4.320 -0.000 0.000 0.275 35 A C 0.814 178.441 177.584 0.071 0.000 1.133 35 A CA 0.565 52.655 52.037 0.090 0.000 0.797 35 A CB 0.074 19.119 19.000 0.075 0.000 1.081 35 A HN 0.593 nan 8.150 nan 0.000 0.510 36 R N 3.142 123.677 120.500 0.059 0.000 2.346 36 R HA 0.541 4.881 4.340 -0.000 0.000 0.311 36 R C -0.868 175.453 176.300 0.035 0.000 0.983 36 R CA -0.366 55.759 56.100 0.042 0.000 0.880 36 R CB 1.039 31.359 30.300 0.033 0.000 1.100 36 R HN 0.488 nan 8.270 nan 0.000 0.453 37 V N 3.173 123.103 119.914 0.026 0.000 2.973 37 V HA 0.387 4.506 4.120 -0.000 0.000 0.314 37 V C 0.451 176.545 176.094 0.001 0.000 1.066 37 V CA -0.447 61.860 62.300 0.010 0.000 1.021 37 V CB 1.749 33.568 31.823 -0.007 0.000 1.076 37 V HN 0.920 nan 8.190 nan 0.000 0.462 38 E N 0.180 120.377 120.200 -0.005 0.000 4.452 38 E HA 0.355 4.705 4.350 -0.000 0.000 0.189 38 E C -0.464 176.158 176.600 0.037 0.000 1.163 38 E CA -0.965 55.445 56.400 0.017 0.000 0.841 38 E CB 0.472 30.188 29.700 0.027 0.000 2.367 38 E HN 0.506 nan 8.360 nan 0.000 0.483 39 K N 0.960 121.419 120.400 0.099 0.000 2.274 39 K HA 0.225 4.545 4.320 -0.000 0.000 0.255 39 K C -0.515 176.211 176.600 0.211 0.000 1.005 39 K CA 0.332 56.749 56.287 0.218 0.000 0.864 39 K CB 0.673 33.436 32.500 0.438 0.000 1.013 39 K HN 0.156 nan 8.250 nan 0.000 0.519 40 V N 1.590 121.720 119.914 0.361 0.000 4.455 40 V HA 0.017 4.137 4.120 -0.000 0.000 0.244 40 V C -0.952 175.313 176.094 0.286 0.000 0.982 40 V CA -0.406 62.051 62.300 0.261 0.000 1.275 40 V CB 0.542 32.290 31.823 -0.126 0.000 0.704 40 V HN 0.784 nan 8.190 nan 0.000 0.476 41 E N 3.173 123.668 120.200 0.493 0.000 2.855 41 E HA 0.507 4.857 4.350 -0.000 0.000 0.259 41 E C 0.079 176.801 176.600 0.203 0.000 1.390 41 E CA -0.122 56.397 56.400 0.198 0.000 1.069 41 E CB 0.980 30.678 29.700 -0.004 0.000 1.172 41 E HN 0.704 nan 8.360 nan 0.000 0.668 42 E N 0.158 120.420 120.200 0.102 0.000 3.451 42 E HA 0.041 4.390 4.350 -0.000 0.000 0.263 42 E C -0.541 176.026 176.600 -0.056 0.000 1.087 42 E CA 0.022 56.467 56.400 0.075 0.000 1.287 42 E CB -0.338 29.427 29.700 0.109 0.000 1.227 42 E HN 0.279 nan 8.360 nan 0.000 0.390 43 L N 1.086 122.270 121.223 -0.065 0.000 2.865 43 L HA -0.012 4.328 4.340 -0.000 0.000 0.249 43 L C 1.494 178.234 176.870 -0.216 0.000 1.187 43 L CA 1.663 56.423 54.840 -0.132 0.000 0.856 43 L CB -1.696 40.263 42.059 -0.167 0.000 1.023 43 L HN 0.557 nan 8.230 nan 0.000 0.461 44 G N -0.426 108.107 108.800 -0.445 0.000 2.566 44 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.308 44 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.308 44 G C 0.098 174.707 174.900 -0.484 0.000 1.317 44 G CA 0.208 44.757 45.100 -0.918 0.000 0.930 44 G HN 0.409 nan 8.290 nan 0.000 0.547 45 L N 0.057 121.270 121.223 -0.017 0.000 2.506 45 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 45 L C 0.799 177.712 176.870 0.070 0.000 1.228 45 L CA 0.165 55.114 54.840 0.181 0.000 0.850 45 L CB 0.188 42.397 42.059 0.249 0.000 1.110 45 L HN 0.746 nan 8.230 nan 0.000 0.496 46 R N 3.986 124.551 120.500 0.108 0.000 2.604 46 R HA 0.330 4.669 4.340 -0.000 0.000 0.261 46 R C -1.188 175.131 176.300 0.033 0.000 1.080 46 R CA -1.029 55.059 56.100 -0.020 0.000 0.917 46 R CB 1.652 31.790 30.300 -0.270 0.000 1.252 46 R HN 0.678 nan 8.270 nan 0.000 0.456 47 R N 1.707 122.197 120.500 -0.016 0.000 2.643 47 R HA 0.290 4.630 4.340 -0.000 0.000 0.270 47 R C -0.171 176.115 176.300 -0.023 0.000 1.061 47 R CA 0.127 56.224 56.100 -0.005 0.000 1.107 47 R CB 0.535 30.824 30.300 -0.018 0.000 0.999 47 R HN 0.337 nan 8.270 nan 0.000 0.460 48 L N 1.365 122.575 121.223 -0.022 0.000 2.334 48 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 48 L C 1.143 177.943 176.870 -0.116 0.000 1.020 48 L CA -0.445 54.341 54.840 -0.090 0.000 0.812 48 L CB 1.731 43.711 42.059 -0.132 0.000 1.264 48 L HN 0.754 nan 8.230 nan 0.000 0.439 49 A N 1.902 124.612 122.820 -0.182 0.000 1.930 49 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 49 A C 0.359 177.946 177.584 0.006 0.000 1.175 49 A CA 1.278 53.267 52.037 -0.080 0.000 0.627 49 A CB -0.318 18.658 19.000 -0.039 0.000 0.815 49 A HN 0.676 nan 8.150 nan 0.000 0.443 50 Y N -2.480 117.842 120.300 0.037 0.000 2.512 50 Y HA 0.698 5.247 4.550 -0.000 0.000 0.348 50 Y C -3.008 172.913 175.900 0.035 0.000 0.990 50 Y CA -3.503 54.615 58.100 0.030 0.000 1.033 50 Y CB 0.812 39.287 38.460 0.026 0.000 1.259 50 Y HN -0.103 nan 8.280 nan 0.000 0.461 51 P HA 0.201 nan 4.420 nan 0.000 0.271 51 P C -0.625 176.810 177.300 0.225 0.000 1.220 51 P CA 0.366 63.563 63.100 0.161 0.000 0.768 51 P CB 1.366 33.133 31.700 0.112 0.000 0.848 52 I N 2.756 123.410 120.570 0.140 0.000 2.371 52 I HA 0.294 4.464 4.170 -0.000 0.000 0.282 52 I C 0.624 176.787 176.117 0.075 0.000 1.031 52 I CA -0.541 60.842 61.300 0.139 0.000 1.180 52 I CB 0.790 38.850 38.000 0.101 0.000 1.336 52 I HN 0.556 nan 8.210 nan 0.000 0.467 53 A N 5.860 128.721 122.820 0.067 0.000 2.930 53 A HA -0.220 4.100 4.320 -0.000 0.000 0.273 53 A C 1.234 178.840 177.584 0.037 0.000 1.435 53 A CA 1.059 53.120 52.037 0.040 0.000 0.780 53 A CB -1.353 17.663 19.000 0.027 0.000 1.034 53 A HN 0.825 nan 8.150 nan 0.000 0.562 54 K N -2.087 118.340 120.400 0.045 0.000 3.575 54 K HA -0.183 4.137 4.320 -0.000 0.000 0.272 54 K C -0.256 176.368 176.600 0.040 0.000 1.019 54 K CA 1.553 57.863 56.287 0.039 0.000 1.123 54 K CB -1.940 30.576 32.500 0.028 0.000 1.364 54 K HN 0.841 nan 8.250 nan 0.000 0.482 55 D N 3.042 123.466 120.400 0.040 0.000 2.342 55 D HA 0.082 4.722 4.640 -0.000 0.000 0.260 55 D C -1.263 175.063 176.300 0.042 0.000 1.278 55 D CA -1.163 52.860 54.000 0.038 0.000 0.910 55 D CB 0.856 41.677 40.800 0.035 0.000 1.079 55 D HN 0.115 nan 8.370 nan 0.000 0.496 56 P HA -0.048 nan 4.420 nan 0.000 0.242 56 P C -0.025 177.295 177.300 0.032 0.000 1.197 56 P CA 0.537 63.658 63.100 0.034 0.000 0.765 56 P CB 0.823 32.542 31.700 0.032 0.000 0.936 57 Q N -1.213 118.616 119.800 0.049 0.000 2.683 57 Q HA 0.741 5.081 4.340 -0.000 0.000 0.302 57 Q C -0.589 175.472 176.000 0.100 0.000 1.042 57 Q CA -0.972 54.879 55.803 0.079 0.000 0.773 57 Q CB 2.327 31.113 28.738 0.080 0.000 1.508 57 Q HN -0.022 nan 8.270 nan 0.000 0.459 58 G N 0.123 109.025 108.800 0.170 0.000 2.717 58 G HA2 0.284 4.244 3.960 -0.000 0.000 0.300 58 G HA3 0.284 4.244 3.960 -0.000 0.000 0.300 58 G C -2.389 172.648 174.900 0.228 0.000 1.424 58 G CA -0.544 44.631 45.100 0.125 0.000 1.033 58 G HN 0.410 nan 8.290 nan 0.000 0.577 59 Y N 2.317 122.645 120.300 0.046 0.000 2.480 59 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 59 Y C -0.433 175.502 175.900 0.058 0.000 1.031 59 Y CA -0.452 57.717 58.100 0.114 0.000 1.295 59 Y CB 0.248 38.745 38.460 0.062 0.000 1.162 59 Y HN 0.345 nan 8.280 nan 0.000 0.523 60 F N 5.653 125.420 119.950 -0.304 0.000 2.377 60 F HA 0.470 4.997 4.527 -0.000 0.000 0.328 60 F C -0.331 175.387 175.800 -0.135 0.000 1.094 60 F CA -0.273 57.634 58.000 -0.154 0.000 1.093 60 F CB 0.882 39.809 39.000 -0.121 0.000 1.214 60 F HN 0.367 nan 8.300 nan 0.000 0.518 61 L N 0.102 121.459 121.223 0.224 0.000 2.833 61 L HA 0.639 4.979 4.340 -0.000 0.000 0.241 61 L C -1.761 175.414 176.870 0.509 0.000 1.584 61 L CA -0.883 54.163 54.840 0.343 0.000 1.637 61 L CB 1.022 43.318 42.059 0.394 0.000 1.875 61 L HN 0.681 nan 8.230 nan 0.000 0.540 62 W N 0.149 121.652 121.300 0.338 0.000 3.962 62 W HA 0.213 4.873 4.660 -0.000 0.000 0.281 62 W C -2.497 174.370 176.519 0.580 0.000 1.043 62 W CA -0.878 56.637 57.345 0.284 0.000 1.154 62 W CB -0.749 28.821 29.460 0.184 0.000 1.023 62 W HN 0.305 nan 8.180 nan 0.000 0.558 63 Y N 5.001 124.874 120.300 -0.712 0.000 2.442 63 Y HA 0.381 4.931 4.550 -0.000 0.000 0.344 63 Y C 0.105 175.353 175.900 -1.088 0.000 0.976 63 Y CA -1.511 56.163 58.100 -0.711 0.000 1.040 63 Y CB 2.563 40.845 38.460 -0.295 0.000 1.228 63 Y HN 0.362 nan 8.280 nan 0.000 0.451 64 Q N 4.255 123.569 119.800 -0.810 0.000 2.400 64 Q HA 0.511 4.850 4.340 -0.000 0.000 0.255 64 Q C -1.267 174.634 176.000 -0.166 0.000 1.008 64 Q CA -0.525 54.980 55.803 -0.497 0.000 0.841 64 Q CB 1.413 29.994 28.738 -0.261 0.000 1.220 64 Q HN 0.695 nan 8.270 nan 0.000 0.474 65 V N 0.808 120.673 119.914 -0.082 0.000 3.182 65 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 65 V C -1.142 174.964 176.094 0.021 0.000 1.221 65 V CA -0.806 61.493 62.300 -0.002 0.000 1.060 65 V CB 2.053 33.899 31.823 0.038 0.000 1.164 65 V HN 0.852 nan 8.190 nan 0.000 0.466 66 E N 1.829 122.052 120.200 0.038 0.000 2.316 66 E HA 0.606 4.956 4.350 -0.000 0.000 0.254 66 E C -0.928 175.718 176.600 0.075 0.000 0.902 66 E CA -0.646 55.768 56.400 0.023 0.000 0.801 66 E CB 1.407 31.104 29.700 -0.004 0.000 1.270 66 E HN 0.938 nan 8.360 nan 0.000 0.414 67 M N 2.005 121.695 119.600 0.150 0.000 2.691 67 M HA 0.691 5.171 4.480 -0.000 0.000 0.293 67 M C -2.756 173.653 176.300 0.182 0.000 1.259 67 M CA -2.424 52.971 55.300 0.158 0.000 0.827 67 M CB 2.397 35.098 32.600 0.168 0.000 1.753 67 M HN 0.023 nan 8.290 nan 0.000 0.465 68 P HA 0.064 nan 4.420 nan 0.000 0.274 68 P C 0.245 177.631 177.300 0.145 0.000 1.291 68 P CA 0.123 63.292 63.100 0.116 0.000 0.815 68 P CB 0.465 32.209 31.700 0.073 0.000 0.897 69 E N 5.232 125.551 120.200 0.198 0.000 2.149 69 E HA -0.302 4.048 4.350 -0.000 0.000 0.215 69 E C 0.885 177.534 176.600 0.081 0.000 1.055 69 E CA 2.202 58.727 56.400 0.208 0.000 0.870 69 E CB -1.567 28.262 29.700 0.215 0.000 0.764 69 E HN 0.549 nan 8.360 nan 0.000 0.463 70 D N 0.940 121.380 120.400 0.066 0.000 2.357 70 D HA -0.217 4.423 4.640 -0.000 0.000 0.216 70 D C 1.447 177.767 176.300 0.033 0.000 0.973 70 D CA 0.982 55.005 54.000 0.038 0.000 0.912 70 D CB -0.412 40.407 40.800 0.032 0.000 0.900 70 D HN 0.346 nan 8.370 nan 0.000 0.501 71 R N -0.112 120.417 120.500 0.048 0.000 2.476 71 R HA 0.162 4.502 4.340 -0.000 0.000 0.276 71 R C 1.974 178.317 176.300 0.072 0.000 0.941 71 R CA -0.105 56.047 56.100 0.087 0.000 1.088 71 R CB 0.718 31.092 30.300 0.123 0.000 1.216 71 R HN 0.026 nan 8.270 nan 0.000 0.533 72 V N 1.457 121.340 119.914 -0.051 0.000 2.490 72 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 72 V C 1.424 177.410 176.094 -0.180 0.000 1.061 72 V CA 1.882 64.058 62.300 -0.207 0.000 1.064 72 V CB -0.175 31.361 31.823 -0.478 0.000 0.670 72 V HN 0.347 nan 8.190 nan 0.000 0.461 73 N N 0.014 118.650 118.700 -0.106 0.000 2.300 73 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 73 N C 1.507 176.989 175.510 -0.047 0.000 1.016 73 N CA 1.482 54.481 53.050 -0.085 0.000 0.876 73 N CB -0.333 38.122 38.487 -0.054 0.000 0.979 73 N HN 0.557 nan 8.380 nan 0.000 0.432 74 D N 1.096 121.515 120.400 0.031 0.000 2.144 74 D HA -0.131 4.508 4.640 -0.000 0.000 0.199 74 D C 2.038 178.372 176.300 0.056 0.000 0.984 74 D CA 0.496 54.577 54.000 0.135 0.000 0.834 74 D CB -0.002 40.967 40.800 0.283 0.000 0.955 74 D HN 0.170 nan 8.370 nan 0.000 0.465 75 L N 1.236 122.332 121.223 -0.211 0.000 2.023 75 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 75 L C 2.230 178.852 176.870 -0.414 0.000 1.073 75 L CA 1.960 56.338 54.840 -0.770 0.000 0.745 75 L CB -0.943 40.679 42.059 -0.729 0.000 0.900 75 L HN -0.050 nan 8.230 nan 0.000 0.435 76 A N -0.148 122.508 122.820 -0.273 0.000 1.997 76 A HA -0.292 4.027 4.320 -0.000 0.000 0.221 76 A C 2.574 180.065 177.584 -0.154 0.000 1.172 76 A CA 2.122 54.037 52.037 -0.205 0.000 0.645 76 A CB -0.799 18.101 19.000 -0.168 0.000 0.813 76 A HN 0.595 nan 8.150 nan 0.000 0.454 77 R N -0.579 119.846 120.500 -0.126 0.000 2.080 77 R HA -0.106 4.234 4.340 -0.000 0.000 0.222 77 R C 2.079 178.331 176.300 -0.080 0.000 1.107 77 R CA 1.611 57.664 56.100 -0.078 0.000 0.980 77 R CB -0.254 30.023 30.300 -0.038 0.000 0.879 77 R HN 0.490 nan 8.270 nan 0.000 0.439 78 E N 0.940 121.075 120.200 -0.108 0.000 2.110 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 78 E C 2.050 178.580 176.600 -0.116 0.000 0.988 78 E CA 1.305 57.651 56.400 -0.090 0.000 0.804 78 E CB -0.239 29.390 29.700 -0.120 0.000 0.745 78 E HN 0.398 nan 8.360 nan 0.000 0.458 79 L N -0.356 120.763 121.223 -0.174 0.000 2.027 79 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 79 L C 2.713 179.518 176.870 -0.108 0.000 1.074 79 L CA 1.291 56.038 54.840 -0.155 0.000 0.745 79 L CB -0.369 41.569 42.059 -0.202 0.000 0.898 79 L HN 0.045 nan 8.230 nan 0.000 0.433 80 R N 0.102 120.541 120.500 -0.101 0.000 2.285 80 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 80 R C 1.964 178.233 176.300 -0.052 0.000 1.068 80 R CA 0.476 56.532 56.100 -0.074 0.000 1.004 80 R CB -0.235 30.023 30.300 -0.069 0.000 0.873 80 R HN 0.343 nan 8.270 nan 0.000 0.467 81 I N 1.030 121.572 120.570 -0.047 0.000 2.071 81 I HA -0.307 3.863 4.170 -0.000 0.000 0.214 81 I C 0.545 176.646 176.117 -0.027 0.000 1.020 81 I CA 0.867 62.149 61.300 -0.030 0.000 1.334 81 I CB -0.487 37.500 38.000 -0.022 0.000 1.073 81 I HN 0.098 nan 8.210 nan 0.000 0.388 82 R N 2.443 122.928 120.500 -0.024 0.000 2.640 82 R HA -0.199 4.141 4.340 -0.000 0.000 0.255 82 R C 0.515 176.802 176.300 -0.021 0.000 0.882 82 R CA 0.486 56.574 56.100 -0.020 0.000 1.082 82 R CB -0.802 29.485 30.300 -0.022 0.000 0.883 82 R HN 0.428 nan 8.270 nan 0.000 0.421 83 D N 2.250 122.641 120.400 -0.016 0.000 2.123 83 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 83 D C 1.359 177.650 176.300 -0.016 0.000 0.992 83 D CA 1.186 55.178 54.000 -0.014 0.000 0.833 83 D CB 0.001 40.795 40.800 -0.010 0.000 0.954 83 D HN 0.476 nan 8.370 nan 0.000 0.455 84 N N 0.270 118.960 118.700 -0.016 0.000 2.192 84 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 84 N C 0.232 175.729 175.510 -0.023 0.000 1.013 84 N CA 0.346 53.386 53.050 -0.017 0.000 0.863 84 N CB 0.001 38.478 38.487 -0.017 0.000 0.990 84 N HN 0.088 nan 8.380 nan 0.000 0.430 85 V N 2.810 122.706 119.914 -0.030 0.000 2.390 85 V HA 0.051 4.171 4.120 -0.000 0.000 0.260 85 V C 1.290 177.357 176.094 -0.045 0.000 1.043 85 V CA 0.285 62.558 62.300 -0.044 0.000 1.047 85 V CB 0.145 31.935 31.823 -0.054 0.000 1.066 85 V HN 0.160 nan 8.190 nan 0.000 0.481 86 R N 3.596 124.065 120.500 -0.052 0.000 2.334 86 R HA 0.351 4.691 4.340 -0.000 0.000 0.216 86 R C 0.265 176.535 176.300 -0.052 0.000 0.905 86 R CA -0.162 55.912 56.100 -0.043 0.000 1.064 86 R CB 0.448 30.727 30.300 -0.034 0.000 1.046 86 R HN 0.485 nan 8.270 nan 0.000 0.508 87 R N -0.364 120.091 120.500 -0.075 0.000 2.753 87 R HA 0.391 4.731 4.340 -0.000 0.000 0.272 87 R C -1.818 174.425 176.300 -0.094 0.000 1.034 87 R CA -0.661 55.394 56.100 -0.075 0.000 0.869 87 R CB 2.081 32.325 30.300 -0.092 0.000 1.264 87 R HN -0.135 nan 8.270 nan 0.000 0.481 88 V N 1.981 121.846 119.914 -0.082 0.000 2.903 88 V HA 0.445 4.564 4.120 -0.000 0.000 0.289 88 V C -0.744 175.305 176.094 -0.075 0.000 1.355 88 V CA -0.570 61.669 62.300 -0.102 0.000 0.953 88 V CB 2.268 34.018 31.823 -0.122 0.000 1.102 88 V HN 0.789 nan 8.190 nan 0.000 0.435 89 M N 5.254 124.813 119.600 -0.069 0.000 3.093 89 M HA 0.395 4.875 4.480 -0.000 0.000 0.336 89 M C -1.216 175.058 176.300 -0.044 0.000 1.637 89 M CA -0.238 55.039 55.300 -0.038 0.000 0.543 89 M CB 0.989 33.596 32.600 0.011 0.000 1.571 89 M HN 0.457 nan 8.290 nan 0.000 0.431 90 V N 2.567 122.423 119.914 -0.096 0.000 2.475 90 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 90 V C 0.105 176.169 176.094 -0.050 0.000 1.003 90 V CA 0.223 62.454 62.300 -0.115 0.000 1.120 90 V CB 0.390 32.085 31.823 -0.214 0.000 0.937 90 V HN 0.434 nan 8.190 nan 0.000 0.476 91 V N 5.422 125.357 119.914 0.035 0.000 2.628 91 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 91 V C 0.215 176.452 176.094 0.238 0.000 1.045 91 V CA -1.190 61.174 62.300 0.106 0.000 0.905 91 V CB 2.009 33.896 31.823 0.107 0.000 0.997 91 V HN 0.890 nan 8.190 nan 0.000 0.436 92 K N 2.510 123.077 120.400 0.279 0.000 2.416 92 K HA 0.189 4.509 4.320 -0.000 0.000 0.283 92 K C 0.234 176.902 176.600 0.114 0.000 1.037 92 K CA 0.163 56.626 56.287 0.294 0.000 0.995 92 K CB 0.517 33.142 32.500 0.208 0.000 0.938 92 K HN 0.704 nan 8.250 nan 0.000 0.475 93 S N 3.101 118.816 115.700 0.026 0.000 2.549 93 S HA 0.069 4.539 4.470 -0.000 0.000 0.283 93 S C -0.589 174.027 174.600 0.026 0.000 1.320 93 S CA -0.337 57.887 58.200 0.039 0.000 1.058 93 S CB 0.678 63.886 63.200 0.013 0.000 0.882 93 S HN 0.583 nan 8.310 nan 0.000 0.498 94 Q N 1.578 121.414 119.800 0.059 0.000 2.445 94 Q HA 0.416 4.756 4.340 -0.000 0.000 0.281 94 Q C -1.032 175.009 176.000 0.068 0.000 1.101 94 Q CA -0.854 54.980 55.803 0.051 0.000 0.833 94 Q CB 1.731 30.500 28.738 0.051 0.000 1.416 94 Q HN 0.589 nan 8.270 nan 0.000 0.451 95 E N 1.486 121.728 120.200 0.069 0.000 2.156 95 E HA 0.306 4.656 4.350 -0.000 0.000 0.279 95 E C -2.326 174.339 176.600 0.109 0.000 0.965 95 E CA -1.886 54.562 56.400 0.079 0.000 0.789 95 E CB 0.573 30.314 29.700 0.069 0.000 1.098 95 E HN 0.275 nan 8.360 nan 0.000 0.397 96 P HA -0.154 nan 4.420 nan 0.000 0.259 96 P C -1.248 176.145 177.300 0.155 0.000 1.155 96 P CA 0.567 63.731 63.100 0.107 0.000 0.759 96 P CB 0.113 31.847 31.700 0.057 0.000 0.753 97 F N 5.019 124.975 119.950 0.011 0.000 2.308 97 F HA 0.345 4.872 4.527 -0.000 0.000 0.370 97 F C -0.690 175.113 175.800 0.004 0.000 1.100 97 F CA -0.955 57.050 58.000 0.008 0.000 1.108 97 F CB 0.252 39.259 39.000 0.010 0.000 1.293 97 F HN 0.043 nan 8.300 nan 0.000 0.478 98 L N 5.535 126.596 121.223 -0.269 0.000 2.326 98 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 98 L C 0.138 176.837 176.870 -0.286 0.000 1.092 98 L CA -0.250 54.468 54.840 -0.204 0.000 0.810 98 L CB 1.119 43.094 42.059 -0.139 0.000 1.153 98 L HN 0.654 nan 8.230 nan 0.000 0.439 99 A N 2.581 125.317 122.820 -0.141 0.000 2.342 99 A HA 0.647 4.967 4.320 -0.000 0.000 0.323 99 A C 0.084 177.625 177.584 -0.072 0.000 1.125 99 A CA -0.481 51.493 52.037 -0.105 0.000 0.785 99 A CB 0.320 19.304 19.000 -0.026 0.000 1.221 99 A HN 0.892 nan 8.150 nan 0.000 0.463 100 N N -0.757 117.903 118.700 -0.066 0.000 2.858 100 N HA -0.129 4.611 4.740 -0.000 0.000 0.247 100 N C 0.092 175.569 175.510 -0.055 0.000 1.092 100 N CA 0.182 53.203 53.050 -0.048 0.000 0.675 100 N CB -0.976 37.491 38.487 -0.033 0.000 0.959 100 N HN 1.121 nan 8.380 nan 0.000 0.558 101 A N 0.000 122.778 122.820 -0.070 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 101 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486