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 2aq1_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYEASRPS QEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 A N 1.105 123.940 122.820 0.024 0.000 1.948 3 A HA 0.312 4.484 4.320 -0.247 0.000 0.220 3 A C 0.877 178.459 177.584 -0.003 0.000 1.177 3 A CA 2.379 54.401 52.037 -0.025 0.000 0.636 3 A CB -0.247 18.751 19.000 -0.003 0.000 0.815 3 A HN 1.746 nan 8.150 nan 0.000 0.449 4 V N -0.688 119.255 119.914 0.048 0.000 2.711 4 V HA 0.442 4.413 4.120 -0.247 0.000 0.304 4 V C -0.999 175.136 176.094 0.069 0.000 1.097 4 V CA -0.576 61.759 62.300 0.057 0.000 0.906 4 V CB 1.991 33.863 31.823 0.082 0.000 1.015 4 V HN 0.188 nan 8.190 nan 0.000 0.427 5 T N 4.483 119.072 114.554 0.058 0.000 2.812 5 T HA 0.559 4.761 4.350 -0.247 0.000 0.282 5 T C -0.623 174.124 174.700 0.078 0.000 0.990 5 T CA -0.596 61.543 62.100 0.066 0.000 0.960 5 T CB 1.636 70.537 68.868 0.054 0.000 0.948 5 T HN 0.662 nan 8.240 nan 0.000 0.438 6 Q N 1.263 121.118 119.800 0.091 0.000 2.257 6 Q HA 0.765 4.956 4.340 -0.247 0.000 0.262 6 Q C -0.614 175.457 176.000 0.118 0.000 0.997 6 Q CA -0.920 54.962 55.803 0.130 0.000 0.873 6 Q CB 2.077 30.899 28.738 0.140 0.000 1.312 6 Q HN 0.602 nan 8.270 nan 0.000 0.450 7 S N 1.483 117.269 115.700 0.144 0.000 2.616 7 S HA 0.386 4.708 4.470 -0.247 0.000 0.276 7 S C -2.729 171.913 174.600 0.070 0.000 1.159 7 S CA -1.020 57.235 58.200 0.092 0.000 1.000 7 S CB 1.047 64.295 63.200 0.080 0.000 1.117 7 S HN 0.348 nan 8.310 nan 0.000 0.464 8 P HA 0.440 nan 4.420 nan 0.000 0.283 8 P C 0.273 177.602 177.300 0.049 0.000 1.291 8 P CA -0.472 62.650 63.100 0.036 0.000 0.778 8 P CB 0.665 32.375 31.700 0.017 0.000 1.180 9 R N -1.116 119.408 120.500 0.040 0.000 2.223 9 R HA 0.172 4.364 4.340 -0.247 0.000 0.198 9 R C 0.560 176.879 176.300 0.032 0.000 0.984 9 R CA 0.432 56.555 56.100 0.038 0.000 1.018 9 R CB 0.112 30.434 30.300 0.036 0.000 0.945 9 R HN 0.499 nan 8.270 nan 0.000 0.479 10 N N 1.028 119.745 118.700 0.029 0.000 2.542 10 N HA 0.075 4.666 4.740 -0.247 0.000 0.288 10 N C -1.992 173.531 175.510 0.021 0.000 1.115 10 N CA -0.299 52.768 53.050 0.028 0.000 0.924 10 N CB 1.891 40.394 38.487 0.026 0.000 1.526 10 N HN -0.180 nan 8.380 nan 0.000 0.515 11 K N 2.552 122.965 120.400 0.022 0.000 2.443 11 K HA 0.495 4.666 4.320 -0.247 0.000 0.252 11 K C -1.798 174.809 176.600 0.012 0.000 0.933 11 K CA -0.529 55.763 56.287 0.008 0.000 0.792 11 K CB 1.570 34.064 32.500 -0.010 0.000 1.185 11 K HN 0.125 nan 8.250 nan 0.000 0.425 12 V N 3.816 123.734 119.914 0.006 0.000 2.357 12 V HA 0.801 4.772 4.120 -0.247 0.000 0.284 12 V C -0.208 175.884 176.094 -0.003 0.000 1.018 12 V CA -0.534 61.770 62.300 0.007 0.000 0.841 12 V CB 0.830 32.658 31.823 0.009 0.000 0.991 12 V HN 0.941 nan 8.190 nan 0.000 0.437 13 A N 4.798 127.615 122.820 -0.005 0.000 2.309 13 A HA 0.947 5.118 4.320 -0.247 0.000 0.317 13 A C -0.720 176.857 177.584 -0.012 0.000 1.134 13 A CA -0.658 51.369 52.037 -0.016 0.000 0.866 13 A CB 1.857 20.839 19.000 -0.030 0.000 1.329 13 A HN 0.546 nan 8.150 nan 0.000 0.477 14 V N 0.060 119.964 119.914 -0.018 0.000 2.769 14 V HA 0.382 4.354 4.120 -0.247 0.000 0.312 14 V C 0.484 176.565 176.094 -0.022 0.000 1.058 14 V CA -0.420 61.871 62.300 -0.016 0.000 0.952 14 V CB 1.986 33.800 31.823 -0.015 0.000 1.019 14 V HN 0.973 nan 8.190 nan 0.000 0.445 15 T N 3.583 118.126 114.554 -0.019 0.000 2.822 15 T HA 0.338 4.539 4.350 -0.247 0.000 0.288 15 T C 1.085 175.767 174.700 -0.029 0.000 0.991 15 T CA 1.501 63.587 62.100 -0.023 0.000 1.176 15 T CB 0.005 68.863 68.868 -0.017 0.000 0.951 15 T HN 1.431 nan 8.240 nan 0.000 0.526 16 G N 3.304 112.081 108.800 -0.039 0.000 2.213 16 G HA2 -0.213 3.599 3.960 -0.247 0.000 0.226 16 G HA3 -0.213 3.599 3.960 -0.247 0.000 0.226 16 G C 0.014 174.886 174.900 -0.046 0.000 0.992 16 G CA 0.097 45.172 45.100 -0.041 0.000 0.632 16 G HN 0.750 nan 8.290 nan 0.000 0.511 17 E N 1.026 121.198 120.200 -0.047 0.000 2.373 17 E HA 0.467 4.668 4.350 -0.247 0.000 0.267 17 E C 0.509 177.069 176.600 -0.066 0.000 1.032 17 E CA -0.475 55.895 56.400 -0.050 0.000 0.889 17 E CB 0.391 30.064 29.700 -0.044 0.000 0.984 17 E HN 0.296 nan 8.360 nan 0.000 0.425 18 K N 3.031 123.392 120.400 -0.065 0.000 2.276 18 K HA 0.238 4.410 4.320 -0.247 0.000 0.283 18 K C -1.384 175.164 176.600 -0.087 0.000 1.044 18 K CA -0.457 55.782 56.287 -0.079 0.000 0.944 18 K CB 0.730 33.188 32.500 -0.069 0.000 1.012 18 K HN 0.272 nan 8.250 nan 0.000 0.472 19 V N 3.312 123.158 119.914 -0.113 0.000 2.588 19 V HA 0.312 4.283 4.120 -0.247 0.000 0.304 19 V C -0.635 175.358 176.094 -0.168 0.000 1.042 19 V CA -0.837 61.385 62.300 -0.130 0.000 0.877 19 V CB 2.152 33.889 31.823 -0.143 0.000 0.996 19 V HN 0.845 nan 8.190 nan 0.000 0.425 20 T N 5.988 120.445 114.554 -0.162 0.000 2.792 20 T HA 0.668 4.869 4.350 -0.247 0.000 0.280 20 T C -0.564 174.005 174.700 -0.217 0.000 0.990 20 T CA -0.361 61.621 62.100 -0.196 0.000 0.960 20 T CB 1.007 69.794 68.868 -0.135 0.000 0.939 20 T HN 0.384 nan 8.240 nan 0.000 0.439 21 L N 2.481 123.495 121.223 -0.348 0.000 2.313 21 L HA 0.587 4.779 4.340 -0.247 0.000 0.283 21 L C 0.226 177.032 176.870 -0.107 0.000 1.013 21 L CA -0.791 53.871 54.840 -0.296 0.000 0.816 21 L CB 1.652 43.338 42.059 -0.621 0.000 1.236 21 L HN 0.544 nan 8.230 nan 0.000 0.419 22 S N 1.383 117.152 115.700 0.115 0.000 2.525 22 S HA 0.467 4.788 4.470 -0.247 0.000 0.290 22 S C -0.742 174.084 174.600 0.376 0.000 1.152 22 S CA -0.541 57.787 58.200 0.212 0.000 1.072 22 S CB 1.780 65.044 63.200 0.108 0.000 1.027 22 S HN 0.712 nan 8.310 nan 0.000 0.500 23 c N 3.613 122.430 118.600 0.361 0.000 2.364 23 c HA 0.642 5.063 4.570 -0.247 0.000 0.324 23 c C -1.203 172.974 174.090 0.146 0.000 1.234 23 c CA -0.476 55.971 56.329 0.197 0.000 1.417 23 c CB 0.124 42.641 42.510 0.012 0.000 2.101 23 c HN 0.894 nan 8.230 nan 0.000 0.466 24 Q N 3.464 123.321 119.800 0.094 0.000 2.312 24 Q HA 0.612 4.804 4.340 -0.247 0.000 0.263 24 Q C -0.633 175.391 176.000 0.039 0.000 0.995 24 Q CA -0.021 55.822 55.803 0.068 0.000 0.853 24 Q CB 1.775 30.545 28.738 0.054 0.000 1.300 24 Q HN 0.857 nan 8.270 nan 0.000 0.448 25 Q N -0.849 118.963 119.800 0.020 0.000 2.413 25 Q HA 0.697 4.888 4.340 -0.247 0.000 0.276 25 Q C -0.333 175.633 176.000 -0.057 0.000 1.099 25 Q CA -0.751 55.044 55.803 -0.014 0.000 0.814 25 Q CB 1.582 30.313 28.738 -0.011 0.000 1.379 25 Q HN 0.602 nan 8.270 nan 0.000 0.436 26 T N -2.402 112.089 114.554 -0.105 0.000 3.044 26 T HA 0.211 4.413 4.350 -0.247 0.000 0.260 26 T C 0.356 174.935 174.700 -0.201 0.000 1.019 26 T CA 0.144 62.172 62.100 -0.120 0.000 0.921 26 T CB -0.259 68.559 68.868 -0.084 0.000 1.053 26 T HN 0.641 nan 8.240 nan 0.000 0.533 27 N N 2.097 120.587 118.700 -0.349 0.000 2.398 27 N HA 0.225 4.817 4.740 -0.247 0.000 0.188 27 N C -0.013 175.217 175.510 -0.467 0.000 1.122 27 N CA -0.124 52.597 53.050 -0.548 0.000 0.866 27 N CB -0.369 37.446 38.487 -1.120 0.000 0.970 27 N HN 0.472 nan 8.380 nan 0.000 0.462 28 N N -0.264 118.274 118.700 -0.269 0.000 2.708 28 N HA -0.229 4.362 4.740 -0.247 0.000 0.249 28 N C -1.108 174.361 175.510 -0.069 0.000 1.097 28 N CA 0.185 53.154 53.050 -0.134 0.000 0.710 28 N CB -1.266 37.167 38.487 -0.090 0.000 1.032 28 N HN 0.560 nan 8.380 nan 0.000 0.551 29 H N -0.184 118.858 119.070 -0.046 0.000 2.732 29 H HA 0.083 4.491 4.556 -0.247 0.000 0.351 29 H C 1.323 176.636 175.328 -0.025 0.000 1.090 29 H CA -0.224 55.809 56.048 -0.024 0.000 1.431 29 H CB 0.658 30.413 29.762 -0.012 0.000 1.447 29 H HN 0.253 nan 8.280 nan 0.000 0.582 30 N N 1.603 120.380 118.700 0.128 0.000 2.084 30 N HA -0.151 4.441 4.740 -0.247 0.000 0.190 30 N C -0.285 175.223 175.510 -0.003 0.000 1.030 30 N CA 0.692 53.777 53.050 0.057 0.000 0.849 30 N CB 0.114 38.645 38.487 0.072 0.000 1.012 30 N HN 0.503 nan 8.380 nan 0.000 0.423 31 N N 0.895 119.592 118.700 -0.005 0.000 2.455 31 N HA 0.295 4.886 4.740 -0.247 0.000 0.280 31 N C -0.765 174.567 175.510 -0.297 0.000 1.055 31 N CA 0.345 53.280 53.050 -0.191 0.000 0.961 31 N CB 1.231 39.676 38.487 -0.070 0.000 1.121 31 N HN 0.100 nan 8.380 nan 0.000 0.476 32 M N 1.569 120.774 119.600 -0.658 0.000 2.644 32 M HA 0.528 4.859 4.480 -0.247 0.000 0.304 32 M C -1.357 174.357 176.300 -0.977 0.000 1.215 32 M CA -0.764 54.165 55.300 -0.619 0.000 0.871 32 M CB 1.968 34.304 32.600 -0.440 0.000 1.740 32 M HN 0.375 nan 8.290 nan 0.000 0.464 33 Y N -0.954 119.304 120.300 -0.071 0.000 2.544 33 Y HA 0.474 4.876 4.550 -0.247 0.000 0.342 33 Y C -1.659 174.236 175.900 -0.009 0.000 1.062 33 Y CA -0.727 57.365 58.100 -0.013 0.000 1.023 33 Y CB 1.662 39.976 38.460 -0.244 0.000 1.308 33 Y HN 0.664 nan 8.280 nan 0.000 0.457 34 W N 2.643 124.057 121.300 0.191 0.000 2.683 34 W HA 0.654 5.162 4.660 -0.253 0.000 0.329 34 W C -1.548 174.933 176.519 -0.063 0.000 1.037 34 W CA -0.608 56.813 57.345 0.127 0.000 1.232 34 W CB 1.388 30.864 29.460 0.027 0.000 1.390 34 W HN 0.395 nan 8.180 nan 0.000 0.465 35 Y N 2.019 122.640 120.300 0.534 0.000 2.562 35 Y HA 0.619 5.019 4.550 -0.249 0.000 0.343 35 Y C 0.187 176.292 175.900 0.341 0.000 1.025 35 Y CA -1.590 56.728 58.100 0.364 0.000 1.082 35 Y CB 1.745 40.405 38.460 0.334 0.000 1.264 35 Y HN 0.289 nan 8.280 nan 0.000 0.478 36 R N 0.770 121.443 120.500 0.289 0.000 2.562 36 R HA 0.596 4.787 4.340 -0.247 0.000 0.298 36 R C -1.302 175.053 176.300 0.092 0.000 0.961 36 R CA -1.186 54.915 56.100 0.001 0.000 0.881 36 R CB 1.728 31.804 30.300 -0.374 0.000 1.159 36 R HN 0.504 nan 8.270 nan 0.000 0.450 37 Q N 2.359 122.234 119.800 0.126 0.000 2.349 37 Q HA 0.239 4.431 4.340 -0.247 0.000 0.254 37 Q C -1.666 174.375 176.000 0.069 0.000 0.980 37 Q CA -0.008 55.876 55.803 0.136 0.000 0.924 37 Q CB 1.292 30.218 28.738 0.313 0.000 1.209 37 Q HN 0.694 nan 8.270 nan 0.000 0.445 38 D N 1.997 122.446 120.400 0.081 0.000 2.646 38 D HA 0.287 4.778 4.640 -0.247 0.000 0.245 38 D C -0.846 175.508 176.300 0.089 0.000 1.099 38 D CA -0.621 53.438 54.000 0.098 0.000 0.849 38 D CB 1.499 42.384 40.800 0.142 0.000 1.448 38 D HN 0.603 nan 8.370 nan 0.000 0.489 39 T N -0.701 113.877 114.554 0.039 0.000 2.902 39 T HA 0.399 4.601 4.350 -0.247 0.000 0.301 39 T C 1.292 175.955 174.700 -0.062 0.000 1.012 39 T CA 0.259 62.354 62.100 -0.008 0.000 1.151 39 T CB 0.740 69.601 68.868 -0.012 0.000 0.946 39 T HN 0.871 nan 8.240 nan 0.000 0.542 40 G N 2.504 111.244 108.800 -0.101 0.000 2.176 40 G HA2 -0.205 3.606 3.960 -0.247 0.000 0.232 40 G HA3 -0.205 3.606 3.960 -0.247 0.000 0.232 40 G C 0.515 175.219 174.900 -0.327 0.000 0.986 40 G CA 0.325 45.296 45.100 -0.214 0.000 0.643 40 G HN 0.832 nan 8.290 nan 0.000 0.522 41 H N -0.340 118.716 119.070 -0.023 0.000 3.535 41 H HA 0.332 4.886 4.556 -0.003 0.000 0.260 41 H C 2.108 177.414 175.328 -0.037 0.000 1.173 41 H CA 0.915 56.952 56.048 -0.018 0.000 1.168 41 H CB 0.524 30.285 29.762 -0.002 0.000 1.568 41 H HN 1.072 nan 8.280 nan 0.000 0.602 42 G N 2.236 111.061 108.800 0.042 0.000 2.702 42 G HA2 -0.344 3.468 3.960 -0.247 0.000 0.342 42 G HA3 -0.344 3.468 3.960 -0.247 0.000 0.342 42 G C -0.152 174.739 174.900 -0.015 0.000 1.258 42 G CA 0.541 45.617 45.100 -0.040 0.000 0.990 42 G HN 0.176 nan 8.290 nan 0.000 0.548 43 L N 1.448 122.635 121.223 -0.059 0.000 2.305 43 L HA 0.637 4.829 4.340 -0.247 0.000 0.284 43 L C 0.599 177.535 176.870 0.109 0.000 1.013 43 L CA -0.319 54.501 54.840 -0.034 0.000 0.819 43 L CB 1.607 43.484 42.059 -0.304 0.000 1.227 43 L HN 0.555 nan 8.230 nan 0.000 0.417 44 R N 3.290 123.904 120.500 0.189 0.000 2.387 44 R HA 0.512 4.703 4.340 -0.247 0.000 0.314 44 R C -0.969 175.493 176.300 0.269 0.000 0.958 44 R CA -1.134 55.074 56.100 0.179 0.000 0.846 44 R CB 1.969 32.285 30.300 0.028 0.000 1.147 44 R HN 0.316 nan 8.270 nan 0.000 0.447 45 L N 4.406 125.756 121.223 0.210 0.000 2.360 45 L HA 0.191 4.382 4.340 -0.247 0.000 0.276 45 L C 0.408 177.263 176.870 -0.024 0.000 1.121 45 L CA 0.645 55.487 54.840 0.002 0.000 0.845 45 L CB 0.529 42.575 42.059 -0.022 0.000 1.143 45 L HN 0.724 nan 8.230 nan 0.000 0.452 46 I N 3.382 123.913 120.570 -0.066 0.000 2.726 46 I HA 0.129 4.151 4.170 -0.247 0.000 0.243 46 I C 0.168 176.096 176.117 -0.315 0.000 1.082 46 I CA -0.027 61.151 61.300 -0.204 0.000 1.447 46 I CB 0.008 37.816 38.000 -0.320 0.000 1.250 46 I HN 0.493 nan 8.210 nan 0.000 0.453 47 H N -0.780 118.385 119.070 0.158 0.000 2.961 47 H HA 0.433 4.842 4.556 -0.244 0.000 0.371 47 H C -1.503 174.073 175.328 0.414 0.000 1.190 47 H CA -0.590 55.601 56.048 0.238 0.000 1.138 47 H CB 2.236 32.110 29.762 0.188 0.000 1.816 47 H HN 0.020 nan 8.280 nan 0.000 0.551 48 Y N -0.934 119.493 120.300 0.212 0.000 2.790 48 Y HA 0.719 5.121 4.550 -0.247 0.000 0.323 48 Y C -0.633 175.014 175.900 -0.423 0.000 1.230 48 Y CA -1.364 56.639 58.100 -0.161 0.000 1.121 48 Y CB 1.240 39.450 38.460 -0.416 0.000 1.328 48 Y HN 0.466 nan 8.280 nan 0.000 0.514 49 S N -0.844 114.355 115.700 -0.835 0.000 2.543 49 S HA 0.446 4.768 4.470 -0.247 0.000 0.271 49 S C -1.706 172.526 174.600 -0.613 0.000 1.148 49 S CA -0.523 57.201 58.200 -0.793 0.000 0.914 49 S CB 0.561 63.161 63.200 -1.000 0.000 1.096 49 S HN 0.623 nan 8.310 nan 0.000 0.471 50 Y N 2.739 122.880 120.300 -0.265 0.000 2.467 50 Y HA 0.542 4.945 4.550 -0.246 0.000 0.250 50 Y C 1.345 177.167 175.900 -0.129 0.000 1.155 50 Y CA 0.462 58.474 58.100 -0.147 0.000 1.249 50 Y CB 0.874 39.288 38.460 -0.077 0.000 1.146 50 Y HN 1.015 nan 8.280 nan 0.000 0.524 51 G N -0.839 107.941 108.800 -0.034 0.000 2.356 51 G HA2 0.203 4.015 3.960 -0.247 0.000 0.300 51 G HA3 0.203 4.015 3.960 -0.247 0.000 0.300 51 G C -1.548 173.329 174.900 -0.040 0.000 1.331 51 G CA -0.610 44.474 45.100 -0.026 0.000 0.905 51 G HN 0.086 nan 8.290 nan 0.000 0.587 52 V N 0.507 120.410 119.914 -0.018 0.000 2.673 52 V HA 0.489 4.461 4.120 -0.247 0.000 0.303 52 V C 1.562 177.654 176.094 -0.003 0.000 1.046 52 V CA 2.050 64.346 62.300 -0.007 0.000 1.126 52 V CB 0.771 32.597 31.823 0.004 0.000 0.934 52 V HN 2.990 nan 8.190 nan 0.000 0.487 53 G N 3.799 112.602 108.800 0.004 0.000 2.159 53 G HA2 -0.276 3.536 3.960 -0.247 0.000 0.256 53 G HA3 -0.276 3.536 3.960 -0.247 0.000 0.256 53 G C 0.208 175.104 174.900 -0.006 0.000 0.977 53 G CA 0.433 45.534 45.100 0.002 0.000 0.652 53 G HN 1.338 nan 8.290 nan 0.000 0.531 54 N N 0.163 118.851 118.700 -0.019 0.000 2.269 54 N HA 0.660 5.251 4.740 -0.247 0.000 0.304 54 N C -0.462 175.001 175.510 -0.080 0.000 1.072 54 N CA 0.607 53.634 53.050 -0.038 0.000 0.802 54 N CB 2.157 40.636 38.487 -0.014 0.000 1.348 54 N HN 0.519 nan 8.380 nan 0.000 0.484 55 T N -0.365 114.134 114.554 -0.091 0.000 2.923 55 T HA 0.512 4.714 4.350 -0.247 0.000 0.311 55 T C -1.322 173.259 174.700 -0.198 0.000 1.183 55 T CA -0.759 61.266 62.100 -0.126 0.000 1.020 55 T CB 2.299 71.173 68.868 0.010 0.000 1.165 55 T HN 0.383 nan 8.240 nan 0.000 0.482 56 E N 1.233 121.215 120.200 -0.364 0.000 2.367 56 E HA 0.428 4.629 4.350 -0.247 0.000 0.273 56 E C -0.887 175.648 176.600 -0.109 0.000 0.903 56 E CA -0.934 55.233 56.400 -0.389 0.000 0.764 56 E CB 2.559 31.703 29.700 -0.927 0.000 1.252 56 E HN 0.648 nan 8.360 nan 0.000 0.446 57 K N 0.549 121.006 120.400 0.095 0.000 2.249 57 K HA 0.427 4.598 4.320 -0.247 0.000 0.280 57 K C 0.668 177.391 176.600 0.205 0.000 1.033 57 K CA -0.200 56.195 56.287 0.180 0.000 0.946 57 K CB 1.117 33.699 32.500 0.137 0.000 1.005 57 K HN 0.593 nan 8.250 nan 0.000 0.469 58 G N 1.193 110.060 108.800 0.111 0.000 2.928 58 G HA2 -0.043 3.768 3.960 -0.247 0.000 0.163 58 G HA3 -0.043 3.768 3.960 -0.247 0.000 0.163 58 G C 0.195 175.133 174.900 0.063 0.000 1.573 58 G CA -0.096 45.092 45.100 0.147 0.000 1.084 58 G HN 0.614 nan 8.290 nan 0.000 0.569 59 D N -0.225 120.193 120.400 0.030 0.000 2.301 59 D HA 0.012 4.503 4.640 -0.247 0.000 0.206 59 D C 1.360 177.666 176.300 0.010 0.000 0.979 59 D CA 0.686 54.702 54.000 0.027 0.000 0.874 59 D CB 0.548 41.365 40.800 0.028 0.000 0.968 59 D HN 0.379 nan 8.370 nan 0.000 0.510 60 I N -1.508 119.054 120.570 -0.013 0.000 2.997 60 I HA 0.287 4.308 4.170 -0.247 0.000 0.329 60 I C -2.176 173.939 176.117 -0.003 0.000 1.367 60 I CA -1.605 59.697 61.300 0.003 0.000 0.902 60 I CB 1.397 39.405 38.000 0.013 0.000 2.104 60 I HN -0.333 nan 8.210 nan 0.000 0.581 61 P HA -0.007 nan 4.420 nan 0.000 0.229 61 P C -0.137 177.259 177.300 0.159 0.000 1.160 61 P CA 0.610 63.628 63.100 -0.137 0.000 0.777 61 P CB 0.021 31.612 31.700 -0.182 0.000 0.814 62 D N 1.103 121.591 120.400 0.147 0.000 2.450 62 D HA 0.344 4.836 4.640 -0.247 0.000 0.247 62 D C 1.399 177.738 176.300 0.064 0.000 1.162 62 D CA 1.520 55.585 54.000 0.109 0.000 0.879 62 D CB -0.013 40.825 40.800 0.062 0.000 1.163 62 D HN 0.231 nan 8.370 nan 0.000 0.472 66 E N 0.980 121.254 120.200 0.123 0.000 2.396 66 E HA 0.947 5.148 4.350 -0.247 0.000 0.251 66 E C -1.125 175.315 176.600 -0.267 0.000 0.949 66 E CA -1.431 54.890 56.400 -0.131 0.000 0.834 66 E CB 2.469 32.099 29.700 -0.117 0.000 1.309 66 E HN 0.604 nan 8.360 nan 0.000 0.405 67 A N 0.385 122.984 122.820 -0.369 0.000 2.612 67 A HA 0.632 4.804 4.320 -0.247 0.000 0.293 67 A C -1.450 176.032 177.584 -0.170 0.000 1.075 67 A CA -0.529 51.307 52.037 -0.336 0.000 0.680 67 A CB 2.071 20.875 19.000 -0.326 0.000 1.279 67 A HN 0.301 nan 8.150 nan 0.000 0.411 68 S N -0.416 115.223 115.700 -0.102 0.000 2.572 68 S HA 0.664 4.986 4.470 -0.247 0.000 0.274 68 S C -1.065 173.667 174.600 0.220 0.000 1.150 68 S CA -0.492 57.729 58.200 0.035 0.000 0.944 68 S CB 1.470 64.659 63.200 -0.019 0.000 1.071 68 S HN 1.015 nan 8.310 nan 0.000 0.479 69 R N 4.988 125.629 120.500 0.235 0.000 2.505 69 R HA 0.477 4.669 4.340 -0.247 0.000 0.284 69 R C -1.983 174.381 176.300 0.106 0.000 1.324 69 R CA -1.975 54.267 56.100 0.236 0.000 1.432 69 R CB 0.814 31.187 30.300 0.123 0.000 1.107 69 R HN 0.469 nan 8.270 nan 0.000 0.587 70 P HA 0.029 nan 4.420 nan 0.000 0.236 70 P C -0.738 176.585 177.300 0.039 0.000 1.177 70 P CA 0.494 63.624 63.100 0.051 0.000 0.773 70 P CB 0.509 32.234 31.700 0.042 0.000 0.878 71 S N -2.585 113.143 115.700 0.047 0.000 2.588 71 S HA 0.244 4.565 4.470 -0.247 0.000 0.269 71 S C 0.853 175.470 174.600 0.029 0.000 1.157 71 S CA -0.771 57.447 58.200 0.031 0.000 0.824 71 S CB 1.428 64.645 63.200 0.028 0.000 1.126 71 S HN -0.245 nan 8.310 nan 0.000 0.464 72 Q N 0.415 120.222 119.800 0.012 0.000 2.181 72 Q HA -0.172 4.019 4.340 -0.247 0.000 0.205 72 Q C 0.963 176.966 176.000 0.006 0.000 0.980 72 Q CA 2.206 58.010 55.803 0.002 0.000 0.862 72 Q CB -0.205 28.530 28.738 -0.006 0.000 0.905 72 Q HN 0.834 nan 8.270 nan 0.000 0.429 73 E N -0.239 119.970 120.200 0.016 0.000 2.385 73 E HA -0.044 4.158 4.350 -0.247 0.000 0.194 73 E C 0.359 176.994 176.600 0.059 0.000 1.013 73 E CA 0.177 56.588 56.400 0.019 0.000 0.866 73 E CB 0.164 29.869 29.700 0.008 0.000 0.832 73 E HN 0.006 nan 8.360 nan 0.000 0.500 74 Q N 0.480 120.335 119.800 0.091 0.000 2.325 74 Q HA 0.426 4.618 4.340 -0.247 0.000 0.270 74 Q C -1.825 174.333 176.000 0.264 0.000 1.020 74 Q CA -0.719 55.171 55.803 0.145 0.000 0.785 74 Q CB 0.715 29.514 28.738 0.103 0.000 1.259 74 Q HN 0.047 nan 8.270 nan 0.000 0.452 75 F N 2.634 122.652 119.950 0.112 0.000 2.539 75 F HA 0.647 5.025 4.527 -0.249 0.000 0.328 75 F C -1.204 174.828 175.800 0.386 0.000 1.148 75 F CA -0.657 57.449 58.000 0.176 0.000 0.940 75 F CB 1.806 40.876 39.000 0.117 0.000 1.194 75 F HN 0.518 nan 8.300 nan 0.000 0.438 76 S N 5.667 121.328 115.700 -0.065 0.000 2.549 76 S HA 0.718 5.040 4.470 -0.247 0.000 0.297 76 S C -1.337 172.920 174.600 -0.572 0.000 1.115 76 S CA -0.548 57.553 58.200 -0.166 0.000 1.059 76 S CB 1.759 64.892 63.200 -0.111 0.000 1.046 76 S HN 0.606 nan 8.310 nan 0.000 0.506 77 L N 3.883 124.606 121.223 -0.834 0.000 2.329 77 L HA 0.653 4.844 4.340 -0.247 0.000 0.279 77 L C -1.527 175.019 176.870 -0.539 0.000 1.014 77 L CA -0.406 53.861 54.840 -0.954 0.000 0.814 77 L CB 1.087 42.145 42.059 -1.667 0.000 1.257 77 L HN 0.443 nan 8.230 nan 0.000 0.424 78 I N 6.078 126.459 120.570 -0.315 0.000 2.447 78 I HA 0.311 4.333 4.170 -0.247 0.000 0.287 78 I C -0.882 175.172 176.117 -0.105 0.000 1.023 78 I CA -0.913 60.268 61.300 -0.198 0.000 1.083 78 I CB 1.374 39.282 38.000 -0.154 0.000 1.245 78 I HN 0.356 nan 8.210 nan 0.000 0.434 79 L N 6.449 127.585 121.223 -0.144 0.000 2.261 79 L HA 0.284 4.476 4.340 -0.247 0.000 0.289 79 L C 1.399 178.178 176.870 -0.153 0.000 1.059 79 L CA 0.141 54.871 54.840 -0.183 0.000 0.816 79 L CB 1.065 42.998 42.059 -0.210 0.000 1.191 79 L HN 0.563 nan 8.230 nan 0.000 0.431 80 V N 1.756 121.585 119.914 -0.142 0.000 2.287 80 V HA -0.085 3.887 4.120 -0.247 0.000 0.248 80 V C 0.972 177.007 176.094 -0.098 0.000 1.053 80 V CA 1.867 64.104 62.300 -0.105 0.000 1.027 80 V CB 0.368 32.140 31.823 -0.085 0.000 0.646 80 V HN 0.757 nan 8.190 nan 0.000 0.447 81 S N 0.221 115.853 115.700 -0.113 0.000 2.461 81 S HA 0.738 5.060 4.470 -0.247 0.000 0.216 81 S C -0.194 174.343 174.600 -0.105 0.000 1.201 81 S CA -0.227 57.918 58.200 -0.092 0.000 1.171 81 S CB 0.284 63.440 63.200 -0.074 0.000 1.169 81 S HN 1.167 nan 8.310 nan 0.000 0.456 82 A N 3.120 125.880 122.820 -0.100 0.000 2.520 82 A HA 0.545 4.716 4.320 -0.247 0.000 0.235 82 A C 0.534 178.076 177.584 -0.070 0.000 1.065 82 A CA 0.408 52.387 52.037 -0.097 0.000 0.764 82 A CB 0.249 19.205 19.000 -0.074 0.000 1.002 82 A HN 0.631 nan 8.150 nan 0.000 0.502 83 T N 2.846 117.361 114.554 -0.064 0.000 2.893 83 T HA 0.531 4.732 4.350 -0.247 0.000 0.293 83 T C -2.010 172.684 174.700 -0.011 0.000 1.027 83 T CA -0.993 61.083 62.100 -0.041 0.000 0.988 83 T CB 1.774 70.605 68.868 -0.061 0.000 1.043 83 T HN 0.375 nan 8.240 nan 0.000 0.461 84 P HA -0.176 nan 4.420 nan 0.000 0.216 84 P C 1.567 178.888 177.300 0.035 0.000 1.154 84 P CA 1.330 64.441 63.100 0.018 0.000 0.865 84 P CB 0.024 31.733 31.700 0.014 0.000 0.789 85 S N -1.238 114.480 115.700 0.030 0.000 2.500 85 S HA -0.171 4.151 4.470 -0.247 0.000 0.239 85 S C 1.758 176.407 174.600 0.081 0.000 0.989 85 S CA 0.820 59.048 58.200 0.047 0.000 0.951 85 S CB -1.070 62.151 63.200 0.036 0.000 0.759 85 S HN 0.294 nan 8.310 nan 0.000 0.523 86 Q N 1.388 121.237 119.800 0.082 0.000 2.451 86 Q HA 0.200 4.391 4.340 -0.247 0.000 0.206 86 Q C -0.060 176.085 176.000 0.241 0.000 0.947 86 Q CA -0.021 55.891 55.803 0.182 0.000 0.937 86 Q CB 0.076 28.867 28.738 0.088 0.000 1.025 86 Q HN 0.489 nan 8.270 nan 0.000 0.511 87 S N 0.984 116.770 115.700 0.145 0.000 2.546 87 S HA 0.224 4.545 4.470 -0.247 0.000 0.290 87 S C 0.078 174.749 174.600 0.119 0.000 1.290 87 S CA -0.104 58.181 58.200 0.140 0.000 1.069 87 S CB 0.884 64.133 63.200 0.083 0.000 0.846 87 S HN 0.352 nan 8.310 nan 0.000 0.495 88 S N 1.996 117.764 115.700 0.114 0.000 2.621 88 S HA 0.373 4.695 4.470 -0.247 0.000 0.271 88 S C -1.879 172.693 174.600 -0.046 0.000 1.131 88 S CA -0.820 57.359 58.200 -0.036 0.000 0.962 88 S CB 0.017 63.089 63.200 -0.213 0.000 1.199 88 S HN 0.473 nan 8.310 nan 0.000 0.474 89 V N 2.001 121.833 119.914 -0.136 0.000 2.513 89 V HA 0.645 4.616 4.120 -0.247 0.000 0.299 89 V C -1.480 174.498 176.094 -0.194 0.000 1.035 89 V CA -0.389 61.864 62.300 -0.078 0.000 0.889 89 V CB 1.134 32.966 31.823 0.015 0.000 0.988 89 V HN 0.756 nan 8.190 nan 0.000 0.440 90 Y N 3.403 123.673 120.300 -0.051 0.000 2.376 90 Y HA 0.684 5.093 4.550 -0.235 0.000 0.340 90 Y C -0.564 175.358 175.900 0.036 0.000 0.965 90 Y CA -0.672 57.533 58.100 0.175 0.000 1.078 90 Y CB 1.938 40.550 38.460 0.254 0.000 1.193 90 Y HN 0.505 nan 8.280 nan 0.000 0.452 91 F N 2.680 122.952 119.950 0.536 0.000 2.482 91 F HA 0.574 4.949 4.527 -0.252 0.000 0.331 91 F C 0.052 175.991 175.800 0.232 0.000 1.115 91 F CA -1.091 57.139 58.000 0.383 0.000 0.955 91 F CB 1.203 40.398 39.000 0.325 0.000 1.136 91 F HN 0.594 nan 8.300 nan 0.000 0.452 92 c N 1.725 120.264 118.600 -0.103 0.000 2.470 92 c HA 1.007 5.428 4.570 -0.247 0.000 0.341 92 c C -0.294 173.765 174.090 -0.052 0.000 1.190 92 c CA -0.578 55.489 56.329 -0.436 0.000 1.904 92 c CB 0.663 42.295 42.510 -1.462 0.000 2.354 92 c HN 1.069 nan 8.230 nan 0.000 0.509 93 A N 1.753 124.539 122.820 -0.057 0.000 2.454 93 A HA 0.871 5.042 4.320 -0.247 0.000 0.302 93 A C -0.252 177.375 177.584 0.072 0.000 1.079 93 A CA 0.082 52.037 52.037 -0.136 0.000 0.731 93 A CB 1.440 20.084 19.000 -0.593 0.000 1.299 93 A HN 2.058 nan 8.150 nan 0.000 0.413 94 S N 0.486 116.252 115.700 0.109 0.000 2.638 94 S HA 0.896 5.218 4.470 -0.247 0.000 0.298 94 S C -0.009 174.757 174.600 0.277 0.000 1.111 94 S CA 0.092 58.426 58.200 0.224 0.000 1.027 94 S CB 1.644 65.002 63.200 0.264 0.000 1.064 94 S HN 2.187 nan 8.310 nan 0.000 0.525 95 G N -0.139 108.776 108.800 0.191 0.000 2.720 95 G HA2 0.617 4.428 3.960 -0.247 0.000 0.295 95 G HA3 0.617 4.428 3.960 -0.247 0.000 0.295 95 G C -1.827 172.959 174.900 -0.189 0.000 1.437 95 G CA -0.389 44.742 45.100 0.051 0.000 0.886 95 G HN 1.381 nan 8.290 nan 0.000 0.509 96 V N 0.872 120.665 119.914 -0.201 0.000 3.012 96 V HA 0.803 4.774 4.120 -0.247 0.000 0.307 96 V C 1.085 177.160 176.094 -0.032 0.000 1.166 96 V CA 1.303 63.531 62.300 -0.120 0.000 0.974 96 V CB 1.442 33.159 31.823 -0.176 0.000 1.040 96 V HN 2.683 nan 8.190 nan 0.000 0.428 97 G N 5.185 113.987 108.800 0.003 0.000 2.685 97 G HA2 -0.280 3.531 3.960 -0.247 0.000 0.329 97 G HA3 -0.280 3.531 3.960 -0.247 0.000 0.329 97 G C 1.049 175.938 174.900 -0.019 0.000 1.271 97 G CA 0.653 45.754 45.100 0.003 0.000 1.003 97 G HN 2.212 nan 8.290 nan 0.000 0.549 98 G N -0.273 108.505 108.800 -0.037 0.000 3.088 98 G HA2 0.446 4.258 3.960 -0.247 0.000 0.217 98 G HA3 0.446 4.258 3.960 -0.247 0.000 0.217 98 G C 0.526 175.357 174.900 -0.115 0.000 1.159 98 G CA 1.363 46.424 45.100 -0.065 0.000 0.760 98 G HN 0.947 nan 8.290 nan 0.000 0.550 99 T N 1.106 115.574 114.554 -0.143 0.000 2.829 99 T HA 0.596 4.797 4.350 -0.247 0.000 0.282 99 T C -0.468 174.019 174.700 -0.354 0.000 0.990 99 T CA -0.280 61.649 62.100 -0.285 0.000 1.028 99 T CB 2.292 70.951 68.868 -0.347 0.000 0.951 99 T HN -0.092 nan 8.240 nan 0.000 0.460 100 L N 3.266 124.227 121.223 -0.437 0.000 2.341 100 L HA 0.589 4.781 4.340 -0.247 0.000 0.278 100 L C -1.020 175.576 176.870 -0.457 0.000 1.005 100 L CA -0.933 53.665 54.840 -0.403 0.000 0.818 100 L CB 1.208 43.023 42.059 -0.406 0.000 1.259 100 L HN 0.707 nan 8.230 nan 0.000 0.418 109 G N 0.182 109.207 108.800 0.375 0.000 2.588 109 G HA2 0.510 4.321 3.960 -0.247 0.000 0.281 109 G HA3 0.510 4.321 3.960 -0.247 0.000 0.281 109 G C 0.515 175.643 174.900 0.379 0.000 1.236 109 G CA -0.141 45.126 45.100 0.279 0.000 0.969 109 G HN 0.989 nan 8.290 nan 0.000 0.504 110 A N -1.245 121.721 122.820 0.244 0.000 2.169 110 A HA 0.544 4.715 4.320 -0.247 0.000 0.212 110 A C 1.422 179.093 177.584 0.144 0.000 1.153 110 A CA 1.405 53.579 52.037 0.228 0.000 0.756 110 A CB -0.835 18.245 19.000 0.133 0.000 0.813 110 A HN 2.526 nan 8.150 nan 0.000 0.471 111 G N -2.511 106.247 108.800 -0.071 0.000 2.629 111 G HA2 0.175 3.987 3.960 -0.247 0.000 0.686 111 G HA3 0.175 3.987 3.960 -0.247 0.000 0.686 111 G C -0.560 174.191 174.900 -0.249 0.000 1.232 111 G CA -0.370 44.336 45.100 -0.658 0.000 0.803 111 G HN 0.676 nan 8.290 nan 0.000 0.638 112 T N 0.946 115.388 114.554 -0.186 0.000 2.937 112 T HA 0.594 4.796 4.350 -0.247 0.000 0.297 112 T C 0.238 174.973 174.700 0.059 0.000 0.991 112 T CA -0.624 61.487 62.100 0.018 0.000 0.990 112 T CB 1.578 70.528 68.868 0.136 0.000 0.991 112 T HN 0.776 nan 8.240 nan 0.000 0.440 113 R N 3.017 123.548 120.500 0.052 0.000 2.368 113 R HA 0.692 4.884 4.340 -0.247 0.000 0.302 113 R C -1.286 175.080 176.300 0.109 0.000 1.002 113 R CA -0.732 55.418 56.100 0.084 0.000 0.929 113 R CB 0.534 30.864 30.300 0.050 0.000 1.073 113 R HN 0.443 nan 8.270 nan 0.000 0.464 114 L N 3.038 124.360 121.223 0.165 0.000 2.376 114 L HA 0.449 4.641 4.340 -0.247 0.000 0.275 114 L C -1.440 175.502 176.870 0.120 0.000 0.987 114 L CA 0.020 54.944 54.840 0.140 0.000 0.828 114 L CB 2.331 44.508 42.059 0.197 0.000 1.249 114 L HN 0.615 nan 8.230 nan 0.000 0.409 115 S N 3.954 119.696 115.700 0.070 0.000 2.451 115 S HA 0.684 5.006 4.470 -0.247 0.000 0.301 115 S C -0.629 173.994 174.600 0.039 0.000 1.116 115 S CA -0.639 57.594 58.200 0.055 0.000 1.093 115 S CB 1.704 64.927 63.200 0.039 0.000 1.017 115 S HN 0.399 nan 8.310 nan 0.000 0.482 116 V N 4.981 124.918 119.914 0.039 0.000 2.328 116 V HA 0.336 4.308 4.120 -0.247 0.000 0.278 116 V C 0.172 176.274 176.094 0.014 0.000 1.021 116 V CA -0.560 61.752 62.300 0.020 0.000 0.838 116 V CB 0.479 32.312 31.823 0.017 0.000 0.999 116 V HN 0.764 nan 8.190 nan 0.000 0.447 117 L N 0.000 121.227 121.223 0.006 0.000 2.949 117 L HA 0.000 4.192 4.340 -0.247 0.000 0.249 117 L CA 0.000 54.843 54.840 0.005 0.000 0.813 117 L CB 0.000 42.061 42.059 0.003 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502