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 1ban_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYA SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.853 176.000 -0.244 0.000 1.003 2 Q CA 0.000 55.657 55.803 -0.243 0.000 1.022 2 Q CB 0.000 28.655 28.738 -0.139 0.000 1.108 3 V N 1.469 121.265 119.914 -0.197 0.000 2.763 3 V HA 0.567 4.687 4.120 -0.001 0.000 0.257 3 V C -1.776 174.236 176.094 -0.138 0.000 0.906 3 V CA 0.014 62.211 62.300 -0.171 0.000 0.894 3 V CB 0.528 32.273 31.823 -0.131 0.000 1.052 3 V HN 0.508 nan 8.190 nan 0.000 0.491 4 I N 5.417 125.899 120.570 -0.146 0.000 2.498 4 I HA 0.589 4.758 4.170 -0.001 0.000 0.290 4 I C 0.060 176.143 176.117 -0.055 0.000 1.032 4 I CA -0.360 60.886 61.300 -0.090 0.000 1.073 4 I CB 2.325 40.258 38.000 -0.110 0.000 1.251 4 I HN 0.578 nan 8.210 nan 0.000 0.426 5 N N 2.747 121.420 118.700 -0.045 0.000 2.286 5 N HA 0.041 4.781 4.740 -0.001 0.000 0.245 5 N C -0.406 175.062 175.510 -0.070 0.000 1.363 5 N CA -0.358 52.674 53.050 -0.030 0.000 0.822 5 N CB 0.320 38.738 38.487 -0.114 0.000 1.345 5 N HN 0.608 nan 8.380 nan 0.000 0.494 6 T N -3.369 111.152 114.554 -0.056 0.000 2.944 6 T HA 0.500 4.850 4.350 -0.001 0.000 0.284 6 T C 0.933 175.595 174.700 -0.064 0.000 1.010 6 T CA -0.576 61.470 62.100 -0.090 0.000 1.025 6 T CB 0.695 69.559 68.868 -0.005 0.000 1.079 6 T HN -0.153 nan 8.240 nan 0.000 0.516 7 F N 0.698 120.679 119.950 0.051 0.000 2.046 7 F HA -0.048 4.479 4.527 -0.001 0.000 0.297 7 F C 2.548 178.381 175.800 0.056 0.000 1.123 7 F CA 1.629 59.662 58.000 0.056 0.000 1.199 7 F CB -0.636 38.392 39.000 0.046 0.000 0.972 7 F HN 0.635 nan 8.300 nan 0.000 0.474 8 D N -0.306 120.236 120.400 0.236 0.000 2.149 8 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 8 D C 2.414 178.785 176.300 0.120 0.000 0.990 8 D CA 1.511 55.601 54.000 0.150 0.000 0.839 8 D CB -0.536 40.331 40.800 0.112 0.000 0.948 8 D HN 0.394 nan 8.370 nan 0.000 0.460 9 G N 0.400 109.261 108.800 0.103 0.000 2.430 9 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 9 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 9 G C 1.872 176.846 174.900 0.124 0.000 1.146 9 G CA 0.216 45.375 45.100 0.098 0.000 0.793 9 G HN 0.188 nan 8.290 nan 0.000 0.537 10 V N 1.511 121.487 119.914 0.103 0.000 2.379 10 V HA -0.051 4.069 4.120 -0.001 0.000 0.245 10 V C 3.296 179.458 176.094 0.113 0.000 1.044 10 V CA 1.754 64.102 62.300 0.080 0.000 1.036 10 V CB -0.737 31.098 31.823 0.020 0.000 0.664 10 V HN 0.435 nan 8.190 nan 0.000 0.453 11 A N 0.269 123.170 122.820 0.135 0.000 1.892 11 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 11 A C 1.970 179.618 177.584 0.106 0.000 1.188 11 A CA 2.445 54.565 52.037 0.138 0.000 0.631 11 A CB -0.757 18.335 19.000 0.154 0.000 0.822 11 A HN 0.530 nan 8.150 nan 0.000 0.447 12 D N -2.357 118.108 120.400 0.108 0.000 2.178 12 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 12 D C 1.633 177.982 176.300 0.082 0.000 0.974 12 D CA 1.135 55.181 54.000 0.077 0.000 0.841 12 D CB -0.327 40.522 40.800 0.081 0.000 0.953 12 D HN 0.619 nan 8.370 nan 0.000 0.478 13 Y N 0.893 121.214 120.300 0.034 0.000 2.163 13 Y HA -0.084 4.465 4.550 -0.001 0.000 0.288 13 Y C 2.128 178.042 175.900 0.024 0.000 1.136 13 Y CA 1.201 59.343 58.100 0.071 0.000 1.147 13 Y CB -0.216 38.222 38.460 -0.037 0.000 0.987 13 Y HN -0.097 nan 8.280 nan 0.000 0.509 14 L N -0.282 120.986 121.223 0.075 0.000 2.017 14 L HA -0.275 4.065 4.340 -0.001 0.000 0.208 14 L C 2.587 179.240 176.870 -0.362 0.000 1.073 14 L CA 1.274 56.063 54.840 -0.085 0.000 0.745 14 L CB -0.605 41.463 42.059 0.015 0.000 0.894 14 L HN 0.241 nan 8.230 nan 0.000 0.432 15 Q N -0.541 119.133 119.800 -0.208 0.000 2.112 15 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 15 Q C 2.189 177.894 176.000 -0.492 0.000 0.987 15 Q CA 2.250 57.891 55.803 -0.270 0.000 0.858 15 Q CB -0.628 28.058 28.738 -0.086 0.000 0.905 15 Q HN 0.517 nan 8.270 nan 0.000 0.420 16 T N -0.533 113.756 114.554 -0.441 0.000 2.852 16 T HA -0.045 4.304 4.350 -0.001 0.000 0.256 16 T C 1.307 175.476 174.700 -0.885 0.000 1.038 16 T CA 1.030 62.763 62.100 -0.611 0.000 1.141 16 T CB -0.193 68.335 68.868 -0.566 0.000 0.869 16 T HN 0.276 nan 8.240 nan 0.000 0.439 17 Y N -0.231 119.586 120.300 -0.804 0.000 2.481 17 Y HA 0.266 4.815 4.550 -0.001 0.000 0.258 17 Y C 0.642 176.169 175.900 -0.622 0.000 1.103 17 Y CA -0.466 57.214 58.100 -0.700 0.000 1.287 17 Y CB -0.174 37.822 38.460 -0.774 0.000 1.108 17 Y HN 0.367 nan 8.280 nan 0.000 0.529 18 H N -0.161 118.712 119.070 -0.329 0.000 2.903 18 H HA -0.186 4.369 4.556 -0.001 0.000 0.285 18 H C -0.525 174.832 175.328 0.049 0.000 1.231 18 H CA 0.638 56.432 56.048 -0.423 0.000 1.135 18 H CB -1.841 27.696 29.762 -0.376 0.000 1.328 18 H HN 0.392 nan 8.280 nan 0.000 0.388 19 K N -0.826 119.654 120.400 0.134 0.000 2.578 19 K HA 0.621 4.941 4.320 -0.001 0.000 0.287 19 K C -1.006 175.704 176.600 0.185 0.000 1.010 19 K CA -1.159 55.257 56.287 0.214 0.000 0.889 19 K CB 1.816 34.435 32.500 0.199 0.000 1.514 19 K HN -0.017 nan 8.250 nan 0.000 0.424 20 L N 1.393 122.670 121.223 0.090 0.000 2.453 20 L HA 0.395 4.735 4.340 -0.001 0.000 0.261 20 L C -2.024 174.824 176.870 -0.037 0.000 1.179 20 L CA -1.942 52.864 54.840 -0.057 0.000 0.813 20 L CB 0.529 42.464 42.059 -0.206 0.000 1.110 20 L HN 0.505 nan 8.230 nan 0.000 0.466 21 P HA -0.002 nan 4.420 nan 0.000 0.271 21 P C -0.179 177.025 177.300 -0.160 0.000 1.244 21 P CA -0.274 62.398 63.100 -0.714 0.000 0.793 21 P CB 0.458 31.650 31.700 -0.846 0.000 0.984 22 D N 0.123 120.415 120.400 -0.180 0.000 2.265 22 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 22 D C 1.194 177.441 176.300 -0.089 0.000 0.977 22 D CA 1.082 55.029 54.000 -0.087 0.000 0.871 22 D CB -0.484 40.261 40.800 -0.093 0.000 0.925 22 D HN 0.504 nan 8.370 nan 0.000 0.485 23 N N -0.351 118.257 118.700 -0.153 0.000 2.383 23 N HA -0.140 4.600 4.740 -0.001 0.000 0.192 23 N C -0.245 175.042 175.510 -0.372 0.000 1.141 23 N CA -0.020 52.880 53.050 -0.250 0.000 0.851 23 N CB -0.105 38.193 38.487 -0.315 0.000 0.976 23 N HN 0.126 nan 8.380 nan 0.000 0.465 24 Y N 1.300 121.536 120.300 -0.107 0.000 2.361 24 Y HA 0.549 5.099 4.550 -0.001 0.000 0.332 24 Y C 0.581 176.441 175.900 -0.067 0.000 1.101 24 Y CA -0.958 57.089 58.100 -0.088 0.000 1.137 24 Y CB 1.375 39.793 38.460 -0.070 0.000 1.207 24 Y HN -0.030 nan 8.280 nan 0.000 0.463 25 I N -0.789 119.820 120.570 0.064 0.000 2.802 25 I HA 0.588 4.757 4.170 -0.001 0.000 0.298 25 I C -0.173 175.966 176.117 0.037 0.000 1.176 25 I CA -1.227 60.092 61.300 0.032 0.000 1.025 25 I CB 2.111 40.094 38.000 -0.028 0.000 1.243 25 I HN 0.542 nan 8.210 nan 0.000 0.424 26 T N 0.174 114.761 114.554 0.054 0.000 2.766 26 T HA 0.304 4.653 4.350 -0.001 0.000 0.295 26 T C 0.835 175.561 174.700 0.042 0.000 1.024 26 T CA -0.362 61.773 62.100 0.059 0.000 1.018 26 T CB 1.004 69.917 68.868 0.076 0.000 1.002 26 T HN 0.804 nan 8.240 nan 0.000 0.532 27 K N 0.571 121.015 120.400 0.073 0.000 2.103 27 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 27 K C 2.728 179.456 176.600 0.213 0.000 1.048 27 K CA 1.724 58.100 56.287 0.149 0.000 0.930 27 K CB -0.410 32.249 32.500 0.265 0.000 0.716 27 K HN 0.772 nan 8.250 nan 0.000 0.444 28 S N 0.930 116.718 115.700 0.147 0.000 2.406 28 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 28 S C 1.798 176.462 174.600 0.106 0.000 1.020 28 S CA 0.711 58.986 58.200 0.125 0.000 0.965 28 S CB -0.051 63.203 63.200 0.090 0.000 0.798 28 S HN 0.286 nan 8.310 nan 0.000 0.488 29 E N 1.760 122.012 120.200 0.086 0.000 2.046 29 E HA 0.026 4.376 4.350 -0.001 0.000 0.190 29 E C 2.505 179.152 176.600 0.077 0.000 0.982 29 E CA 0.945 57.385 56.400 0.066 0.000 0.800 29 E CB -0.430 29.297 29.700 0.045 0.000 0.756 29 E HN 0.683 nan 8.360 nan 0.000 0.449 30 A N 1.496 124.367 122.820 0.084 0.000 1.883 30 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 30 A C 2.103 179.843 177.584 0.260 0.000 1.186 30 A CA 1.647 53.752 52.037 0.114 0.000 0.624 30 A CB -0.616 18.386 19.000 0.004 0.000 0.822 30 A HN 0.180 nan 8.150 nan 0.000 0.444 31 Q N -0.780 119.211 119.800 0.318 0.000 2.045 31 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 31 Q C 2.374 178.451 176.000 0.128 0.000 0.991 31 Q CA 1.731 57.671 55.803 0.229 0.000 0.851 31 Q CB -0.448 28.378 28.738 0.148 0.000 0.911 31 Q HN 0.698 nan 8.270 nan 0.000 0.418 32 A N 0.350 123.231 122.820 0.103 0.000 2.070 32 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 32 A C 1.889 179.510 177.584 0.063 0.000 1.159 32 A CA 1.018 53.095 52.037 0.067 0.000 0.656 32 A CB -0.407 18.627 19.000 0.057 0.000 0.800 32 A HN 0.308 nan 8.150 nan 0.000 0.453 33 L N -2.035 119.235 121.223 0.079 0.000 2.446 33 L HA 0.203 4.542 4.340 -0.001 0.000 0.219 33 L C 1.630 178.545 176.870 0.075 0.000 1.116 33 L CA 0.696 55.576 54.840 0.067 0.000 0.844 33 L CB 0.086 42.182 42.059 0.063 0.000 0.970 33 L HN 0.570 nan 8.230 nan 0.000 0.457 34 G N -1.537 107.319 108.800 0.094 0.000 2.148 34 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.157 34 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.157 34 G C -0.307 174.664 174.900 0.118 0.000 1.012 34 G CA -0.527 44.619 45.100 0.077 0.000 0.677 34 G HN 0.200 nan 8.290 nan 0.000 0.506 35 W N 1.647 122.938 121.300 -0.015 0.000 2.251 35 W HA 0.514 5.174 4.660 -0.001 0.000 0.327 35 W C -0.113 176.398 176.519 -0.014 0.000 1.361 35 W CA -0.362 56.968 57.345 -0.024 0.000 1.234 35 W CB 0.907 30.347 29.460 -0.033 0.000 1.212 35 W HN 0.300 nan 8.180 nan 0.000 0.557 36 V N 9.249 128.781 119.914 -0.637 0.000 2.349 36 V HA 0.309 4.429 4.120 -0.001 0.000 0.284 36 V C 1.087 176.666 176.094 -0.858 0.000 1.014 36 V CA -0.198 61.706 62.300 -0.660 0.000 0.826 36 V CB 0.265 31.918 31.823 -0.283 0.000 1.009 36 V HN 0.868 nan 8.190 nan 0.000 0.431 37 A N 3.644 125.762 122.820 -1.170 0.000 1.927 37 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 37 A C 2.286 179.836 177.584 -0.056 0.000 1.185 37 A CA 2.670 54.369 52.037 -0.564 0.000 0.639 37 A CB -0.424 18.352 19.000 -0.373 0.000 0.820 37 A HN 0.709 nan 8.150 nan 0.000 0.451 38 S N -0.552 115.123 115.700 -0.043 0.000 2.442 38 S HA -0.088 4.381 4.470 -0.001 0.000 0.236 38 S C 1.746 176.469 174.600 0.204 0.000 1.007 38 S CA 1.290 59.577 58.200 0.145 0.000 0.965 38 S CB -0.092 63.134 63.200 0.044 0.000 0.773 38 S HN 0.541 nan 8.310 nan 0.000 0.504 39 K N 0.289 120.677 120.400 -0.019 0.000 2.356 39 K HA 0.173 4.492 4.320 -0.001 0.000 0.195 39 K C 1.264 177.630 176.600 -0.391 0.000 1.037 39 K CA 0.623 56.851 56.287 -0.099 0.000 1.014 39 K CB -0.315 32.130 32.500 -0.091 0.000 0.815 39 K HN 0.384 nan 8.250 nan 0.000 0.507 40 G N 3.927 112.341 108.800 -0.645 0.000 2.295 40 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.287 40 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.287 40 G C 0.161 174.907 174.900 -0.258 0.000 1.055 40 G CA 0.665 45.191 45.100 -0.957 0.000 0.922 40 G HN 0.468 nan 8.290 nan 0.000 0.503 41 N N -0.541 118.163 118.700 0.006 0.000 2.251 41 N HA 0.234 4.974 4.740 -0.001 0.000 0.217 41 N C 1.661 177.290 175.510 0.198 0.000 1.124 41 N CA 0.213 53.314 53.050 0.085 0.000 0.843 41 N CB 0.153 38.672 38.487 0.052 0.000 1.024 41 N HN 0.419 nan 8.380 nan 0.000 0.501 42 L N 0.951 122.317 121.223 0.238 0.000 2.021 42 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 42 L C 2.224 179.131 176.870 0.061 0.000 1.074 42 L CA 2.151 57.006 54.840 0.025 0.000 0.760 42 L CB -0.837 40.931 42.059 -0.486 0.000 0.889 42 L HN 0.299 nan 8.230 nan 0.000 0.433 43 A N -1.408 121.495 122.820 0.138 0.000 2.067 43 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 43 A C 1.926 179.533 177.584 0.038 0.000 1.158 43 A CA 1.679 53.769 52.037 0.089 0.000 0.661 43 A CB -0.644 18.393 19.000 0.062 0.000 0.801 43 A HN 0.583 nan 8.150 nan 0.000 0.452 44 D N -0.359 120.067 120.400 0.043 0.000 2.137 44 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 44 D C 2.154 178.473 176.300 0.030 0.000 0.970 44 D CA 1.925 55.942 54.000 0.028 0.000 0.837 44 D CB -0.269 40.546 40.800 0.025 0.000 0.981 44 D HN 0.477 nan 8.370 nan 0.000 0.475 45 V N -1.776 118.168 119.914 0.049 0.000 3.354 45 V HA 0.460 4.580 4.120 -0.001 0.000 0.258 45 V C 0.892 177.004 176.094 0.031 0.000 1.159 45 V CA 0.850 63.179 62.300 0.049 0.000 1.125 45 V CB 0.056 31.928 31.823 0.083 0.000 0.774 45 V HN 0.079 nan 8.190 nan 0.000 0.464 46 A N 0.594 123.423 122.820 0.015 0.000 3.453 46 A HA 0.696 5.016 4.320 -0.001 0.000 0.262 46 A C -2.769 174.800 177.584 -0.024 0.000 1.026 46 A CA -1.133 50.896 52.037 -0.014 0.000 0.938 46 A CB -0.073 18.902 19.000 -0.041 0.000 1.246 46 A HN 0.391 nan 8.150 nan 0.000 0.546 47 P HA 0.200 nan 4.420 nan 0.000 0.259 47 P C 1.254 178.530 177.300 -0.041 0.000 1.163 47 P CA 2.545 65.632 63.100 -0.021 0.000 0.760 47 P CB 0.576 32.263 31.700 -0.022 0.000 0.762 48 G N 1.479 110.253 108.800 -0.044 0.000 2.184 48 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.264 48 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.264 48 G C 0.127 174.960 174.900 -0.112 0.000 0.975 48 G CA -0.102 44.954 45.100 -0.073 0.000 0.642 48 G HN 0.495 nan 8.290 nan 0.000 0.536 49 K N 0.434 120.768 120.400 -0.109 0.000 2.118 49 K HA 0.743 5.062 4.320 -0.001 0.000 0.254 49 K C -0.211 176.251 176.600 -0.231 0.000 0.961 49 K CA -0.392 55.782 56.287 -0.188 0.000 0.876 49 K CB 1.815 34.217 32.500 -0.163 0.000 1.077 49 K HN 0.118 nan 8.250 nan 0.000 0.440 50 S N 1.110 116.571 115.700 -0.399 0.000 2.566 50 S HA 0.513 4.982 4.470 -0.001 0.000 0.298 50 S C -0.001 174.401 174.600 -0.329 0.000 1.083 50 S CA -0.812 57.123 58.200 -0.442 0.000 0.978 50 S CB 1.184 64.017 63.200 -0.612 0.000 1.073 50 S HN 0.343 nan 8.310 nan 0.000 0.491 51 I N 2.617 122.998 120.570 -0.315 0.000 2.416 51 I HA 0.468 4.637 4.170 -0.001 0.000 0.288 51 I C 0.762 176.953 176.117 0.123 0.000 1.051 51 I CA 0.320 61.510 61.300 -0.183 0.000 1.375 51 I CB 0.202 37.991 38.000 -0.353 0.000 1.407 51 I HN 0.751 nan 8.210 nan 0.000 0.516 52 G N 2.803 111.732 108.800 0.215 0.000 2.755 52 G HA2 0.523 4.482 3.960 -0.001 0.000 0.297 52 G HA3 0.523 4.482 3.960 -0.001 0.000 0.297 52 G C 0.030 175.022 174.900 0.154 0.000 1.441 52 G CA 0.127 45.362 45.100 0.225 0.000 0.964 52 G HN 0.862 nan 8.290 nan 0.000 0.540 53 G N 0.435 109.335 108.800 0.166 0.000 2.255 53 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.196 53 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.196 53 G C -0.129 174.845 174.900 0.123 0.000 0.998 53 G CA 0.176 45.385 45.100 0.181 0.000 0.656 53 G HN 0.756 nan 8.290 nan 0.000 0.490 54 D N 0.555 121.019 120.400 0.106 0.000 2.283 54 D HA 0.442 5.081 4.640 -0.001 0.000 0.248 54 D C 0.721 177.062 176.300 0.069 0.000 1.072 54 D CA -0.306 53.744 54.000 0.084 0.000 0.929 54 D CB 1.679 42.536 40.800 0.095 0.000 1.182 54 D HN 0.205 nan 8.370 nan 0.000 0.433 55 I N 1.171 121.770 120.570 0.048 0.000 2.692 55 I HA -0.077 4.093 4.170 -0.001 0.000 0.284 55 I C 0.148 176.334 176.117 0.115 0.000 1.159 55 I CA 0.168 61.494 61.300 0.043 0.000 1.423 55 I CB 0.285 38.287 38.000 0.003 0.000 1.380 55 I HN 0.187 nan 8.210 nan 0.000 0.580 56 F N 5.561 125.486 119.950 -0.041 0.000 2.420 56 F HA 0.239 4.765 4.527 -0.001 0.000 0.342 56 F C 1.189 176.951 175.800 -0.062 0.000 1.113 56 F CA -0.152 57.810 58.000 -0.063 0.000 1.059 56 F CB 1.678 40.647 39.000 -0.052 0.000 1.128 56 F HN 0.424 nan 8.300 nan 0.000 0.475 57 S N 3.515 118.720 115.700 -0.826 0.000 2.406 57 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 57 S C 1.034 175.196 174.600 -0.729 0.000 1.020 57 S CA 1.343 59.128 58.200 -0.690 0.000 0.965 57 S CB -0.493 62.386 63.200 -0.537 0.000 0.798 57 S HN 0.845 nan 8.310 nan 0.000 0.488 58 N N 0.613 118.625 118.700 -1.148 0.000 2.708 58 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 58 N C 0.598 175.899 175.510 -0.349 0.000 1.097 58 N CA 0.535 53.225 53.050 -0.599 0.000 0.710 58 N CB -1.008 37.248 38.487 -0.385 0.000 1.032 58 N HN 0.470 nan 8.380 nan 0.000 0.551 59 R N -0.007 120.287 120.500 -0.343 0.000 2.200 59 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 59 R C 0.782 177.003 176.300 -0.132 0.000 1.127 59 R CA 1.547 57.528 56.100 -0.200 0.000 0.989 59 R CB -0.052 30.145 30.300 -0.172 0.000 0.869 59 R HN 0.626 nan 8.270 nan 0.000 0.459 60 E N -0.680 119.448 120.200 -0.121 0.000 2.481 60 E HA 0.124 4.473 4.350 -0.001 0.000 0.198 60 E C 0.714 177.277 176.600 -0.063 0.000 1.027 60 E CA 0.269 56.634 56.400 -0.058 0.000 0.900 60 E CB 0.704 30.403 29.700 -0.001 0.000 0.993 60 E HN 0.398 nan 8.360 nan 0.000 0.482 61 G N 2.441 111.173 108.800 -0.113 0.000 2.198 61 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.260 61 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.260 61 G C 0.804 175.632 174.900 -0.121 0.000 1.025 61 G CA 0.769 45.800 45.100 -0.115 0.000 0.769 61 G HN 0.229 nan 8.290 nan 0.000 0.507 62 K N -1.179 119.139 120.400 -0.137 0.000 2.217 62 K HA 0.165 4.485 4.320 -0.001 0.000 0.202 62 K C 1.234 177.641 176.600 -0.322 0.000 1.051 62 K CA 0.649 56.875 56.287 -0.101 0.000 0.952 62 K CB 0.063 32.624 32.500 0.102 0.000 0.736 62 K HN 0.479 nan 8.250 nan 0.000 0.453 63 L N 1.791 122.673 121.223 -0.569 0.000 2.330 63 L HA 0.320 4.659 4.340 -0.001 0.000 0.271 63 L C -2.292 174.298 176.870 -0.467 0.000 1.013 63 L CA -2.654 51.666 54.840 -0.866 0.000 0.816 63 L CB 1.270 42.309 42.059 -1.702 0.000 1.287 63 L HN -0.095 nan 8.230 nan 0.000 0.435 64 P HA 0.011 nan 4.420 nan 0.000 0.261 64 P C -0.348 177.064 177.300 0.187 0.000 1.183 64 P CA 0.066 63.178 63.100 0.021 0.000 0.761 64 P CB 0.455 32.225 31.700 0.117 0.000 0.785 65 G N 2.430 111.291 108.800 0.103 0.000 2.410 65 G HA2 0.627 4.586 3.960 -0.001 0.000 0.330 65 G HA3 0.627 4.586 3.960 -0.001 0.000 0.330 65 G C -0.987 173.951 174.900 0.063 0.000 1.142 65 G CA -0.494 44.668 45.100 0.102 0.000 0.902 65 G HN 0.610 nan 8.290 nan 0.000 0.491 66 K N 0.139 120.561 120.400 0.035 0.000 2.598 66 K HA 0.371 4.691 4.320 -0.001 0.000 0.271 66 K C -0.984 175.599 176.600 -0.027 0.000 0.947 66 K CA -0.630 55.656 56.287 -0.002 0.000 0.854 66 K CB 1.826 34.316 32.500 -0.016 0.000 1.401 66 K HN 0.557 nan 8.250 nan 0.000 0.415 67 S N 0.888 116.570 115.700 -0.030 0.000 2.531 67 S HA 0.446 4.915 4.470 -0.001 0.000 0.279 67 S C 1.024 175.590 174.600 -0.058 0.000 1.305 67 S CA 1.676 59.853 58.200 -0.038 0.000 1.058 67 S CB 0.329 63.511 63.200 -0.030 0.000 0.899 67 S HN 0.969 nan 8.310 nan 0.000 0.493 68 G N 3.971 112.731 108.800 -0.067 0.000 2.241 68 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.244 68 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.244 68 G C 0.044 174.865 174.900 -0.132 0.000 0.998 68 G CA 0.421 45.469 45.100 -0.086 0.000 0.621 68 G HN 0.984 nan 8.290 nan 0.000 0.519 69 R N 0.617 121.023 120.500 -0.157 0.000 2.404 69 R HA 0.663 5.003 4.340 -0.001 0.000 0.291 69 R C 0.118 176.255 176.300 -0.273 0.000 1.025 69 R CA 0.362 56.300 56.100 -0.270 0.000 0.991 69 R CB 1.134 31.238 30.300 -0.326 0.000 1.053 69 R HN 0.451 nan 8.270 nan 0.000 0.479 70 T N 0.201 114.524 114.554 -0.385 0.000 2.907 70 T HA 0.533 4.882 4.350 -0.001 0.000 0.292 70 T C -1.094 173.310 174.700 -0.493 0.000 1.043 70 T CA -0.846 61.078 62.100 -0.292 0.000 1.003 70 T CB 0.895 69.650 68.868 -0.190 0.000 1.084 70 T HN 0.641 nan 8.240 nan 0.000 0.483 71 W N 1.112 122.303 121.300 -0.182 0.000 2.573 71 W HA 0.714 5.374 4.660 -0.001 0.000 0.326 71 W C 0.525 176.914 176.519 -0.216 0.000 1.049 71 W CA -0.936 56.291 57.345 -0.196 0.000 1.220 71 W CB 1.743 31.174 29.460 -0.047 0.000 1.373 71 W HN 0.565 nan 8.180 nan 0.000 0.507 72 R N 1.583 121.932 120.500 -0.251 0.000 2.807 72 R HA 0.489 4.829 4.340 -0.001 0.000 0.276 72 R C -0.542 175.606 176.300 -0.255 0.000 0.979 72 R CA -1.149 54.746 56.100 -0.342 0.000 0.928 72 R CB 2.500 32.435 30.300 -0.609 0.000 1.191 72 R HN 0.611 nan 8.270 nan 0.000 0.471 73 E N 0.610 120.822 120.200 0.019 0.000 2.320 73 E HA 0.816 5.166 4.350 -0.001 0.000 0.264 73 E C -1.438 175.297 176.600 0.225 0.000 0.923 73 E CA -1.272 55.219 56.400 0.152 0.000 0.796 73 E CB 2.150 31.950 29.700 0.166 0.000 1.262 73 E HN 0.551 nan 8.360 nan 0.000 0.428 74 A N 1.643 124.581 122.820 0.197 0.000 2.517 74 A HA 0.428 4.747 4.320 -0.001 0.000 0.297 74 A C -1.641 176.017 177.584 0.123 0.000 1.050 74 A CA -0.962 51.131 52.037 0.094 0.000 0.694 74 A CB 1.429 20.283 19.000 -0.243 0.000 1.277 74 A HN 0.615 nan 8.150 nan 0.000 0.400 75 D N 1.373 121.886 120.400 0.189 0.000 2.382 75 D HA 0.489 5.128 4.640 -0.001 0.000 0.245 75 D C 0.044 176.418 176.300 0.123 0.000 1.120 75 D CA 0.532 54.597 54.000 0.109 0.000 0.890 75 D CB 0.718 41.543 40.800 0.043 0.000 1.201 75 D HN 0.348 nan 8.370 nan 0.000 0.433 76 I N 2.077 122.615 120.570 -0.052 0.000 2.569 76 I HA 0.200 4.369 4.170 -0.001 0.000 0.296 76 I C 0.320 176.333 176.117 -0.173 0.000 1.028 76 I CA -0.618 60.546 61.300 -0.227 0.000 1.082 76 I CB 1.708 39.255 38.000 -0.754 0.000 1.264 76 I HN 0.355 nan 8.210 nan 0.000 0.429 77 N N 2.643 121.250 118.700 -0.156 0.000 2.741 77 N HA -0.284 4.456 4.740 -0.001 0.000 0.250 77 N C -0.565 174.917 175.510 -0.046 0.000 1.115 77 N CA 0.761 53.750 53.050 -0.103 0.000 0.724 77 N CB -1.580 36.840 38.487 -0.112 0.000 1.090 77 N HN 0.657 nan 8.380 nan 0.000 0.558 78 Y N 1.005 121.236 120.300 -0.115 0.000 2.319 78 Y HA 0.402 4.951 4.550 -0.001 0.000 0.328 78 Y C 1.787 177.621 175.900 -0.110 0.000 1.133 78 Y CA 1.142 59.182 58.100 -0.099 0.000 1.265 78 Y CB 0.809 39.201 38.460 -0.114 0.000 1.218 78 Y HN 0.192 nan 8.280 nan 0.000 0.508 79 T N -0.142 113.887 114.554 -0.875 0.000 3.313 79 T HA 0.316 4.665 4.350 -0.001 0.000 0.266 79 T C 0.106 174.300 174.700 -0.842 0.000 0.987 79 T CA 0.293 62.044 62.100 -0.582 0.000 1.086 79 T CB 0.044 68.731 68.868 -0.302 0.000 1.159 79 T HN 0.475 nan 8.240 nan 0.000 0.450 80 S N -1.044 114.067 115.700 -0.981 0.000 2.588 80 S HA 0.632 5.101 4.470 -0.001 0.000 0.269 80 S C -0.058 174.322 174.600 -0.366 0.000 1.157 80 S CA 0.526 58.369 58.200 -0.596 0.000 0.824 80 S CB 1.086 64.124 63.200 -0.269 0.000 1.126 80 S HN 1.695 nan 8.310 nan 0.000 0.464 81 G N 1.591 110.365 108.800 -0.044 0.000 2.508 81 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.220 81 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.220 81 G C -0.780 174.234 174.900 0.190 0.000 1.287 81 G CA -0.222 44.911 45.100 0.055 0.000 0.916 81 G HN 0.808 nan 8.290 nan 0.000 0.574 82 F N 1.768 121.869 119.950 0.252 0.000 2.450 82 F HA 0.523 5.049 4.527 -0.001 0.000 0.339 82 F C 1.799 177.792 175.800 0.323 0.000 1.146 82 F CA 0.016 58.175 58.000 0.265 0.000 1.267 82 F CB 0.564 39.672 39.000 0.181 0.000 1.178 82 F HN 0.440 nan 8.300 nan 0.000 0.585 83 R N 1.894 122.676 120.500 0.470 0.000 2.623 83 R HA 0.040 4.379 4.340 -0.001 0.000 0.271 83 R C 0.208 176.697 176.300 0.315 0.000 1.043 83 R CA -0.360 55.934 56.100 0.323 0.000 1.083 83 R CB 0.144 30.556 30.300 0.187 0.000 0.974 83 R HN 0.700 nan 8.270 nan 0.000 0.436 84 N N -0.182 118.671 118.700 0.254 0.000 2.460 84 N HA 0.075 4.814 4.740 -0.001 0.000 0.296 84 N C -0.090 175.511 175.510 0.151 0.000 1.319 84 N CA -0.545 52.616 53.050 0.186 0.000 0.945 84 N CB 0.251 38.818 38.487 0.133 0.000 1.096 84 N HN 0.290 nan 8.380 nan 0.000 0.538 85 S N -1.945 113.816 115.700 0.103 0.000 2.559 85 S HA 0.207 4.676 4.470 -0.001 0.000 0.226 85 S C -0.981 173.553 174.600 -0.109 0.000 1.000 85 S CA -0.387 57.836 58.200 0.040 0.000 0.948 85 S CB -0.168 63.127 63.200 0.158 0.000 0.870 85 S HN 0.485 nan 8.310 nan 0.000 0.497 86 D N 3.112 123.489 120.400 -0.039 0.000 2.264 86 D HA 0.423 5.063 4.640 -0.001 0.000 0.250 86 D C 0.281 176.549 176.300 -0.053 0.000 1.113 86 D CA 0.015 54.027 54.000 0.021 0.000 0.871 86 D CB 0.740 41.534 40.800 -0.010 0.000 1.167 86 D HN 0.006 nan 8.370 nan 0.000 0.447 87 R N 1.461 122.000 120.500 0.066 0.000 2.668 87 R HA 0.509 4.848 4.340 -0.001 0.000 0.272 87 R C -0.728 175.780 176.300 0.347 0.000 1.019 87 R CA -0.848 55.299 56.100 0.078 0.000 0.894 87 R CB 1.838 32.101 30.300 -0.062 0.000 1.228 87 R HN 0.436 nan 8.270 nan 0.000 0.460 88 I N 2.025 122.774 120.570 0.299 0.000 2.437 88 I HA 0.378 4.547 4.170 -0.001 0.000 0.298 88 I C -0.976 175.366 176.117 0.374 0.000 0.984 88 I CA -0.812 60.725 61.300 0.394 0.000 1.214 88 I CB 0.928 39.120 38.000 0.320 0.000 1.365 88 I HN 0.238 nan 8.210 nan 0.000 0.469 89 L N 8.485 129.957 121.223 0.415 0.000 2.409 89 L HA 0.470 4.810 4.340 -0.001 0.000 0.272 89 L C -1.313 175.911 176.870 0.589 0.000 0.980 89 L CA -0.647 54.404 54.840 0.352 0.000 0.826 89 L CB 1.426 43.544 42.059 0.099 0.000 1.268 89 L HN 0.619 nan 8.230 nan 0.000 0.407 90 Y N 1.287 121.822 120.300 0.391 0.000 2.492 90 Y HA 0.887 5.436 4.550 -0.001 0.000 0.346 90 Y C -0.418 175.408 175.900 -0.122 0.000 0.997 90 Y CA -1.225 57.010 58.100 0.225 0.000 1.025 90 Y CB 1.278 39.873 38.460 0.224 0.000 1.263 90 Y HN 0.608 nan 8.280 nan 0.000 0.454 91 A N 1.562 124.031 122.820 -0.586 0.000 2.269 91 A HA 0.532 4.851 4.320 -0.001 0.000 0.319 91 A C 0.966 177.940 177.584 -1.016 0.000 1.110 91 A CA -0.243 51.131 52.037 -1.104 0.000 0.847 91 A CB 0.365 18.509 19.000 -1.426 0.000 1.161 91 A HN 1.128 nan 8.150 nan 0.000 0.497 92 S N 0.399 115.574 115.700 -0.874 0.000 2.419 92 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 92 S C 0.737 174.770 174.600 -0.944 0.000 1.019 92 S CA 1.496 59.215 58.200 -0.802 0.000 0.982 92 S CB -0.338 62.582 63.200 -0.467 0.000 0.789 92 S HN 0.842 nan 8.310 nan 0.000 0.490 93 D N -0.860 119.100 120.400 -0.733 0.000 2.525 93 D HA 0.028 4.667 4.640 -0.001 0.000 0.229 93 D C -0.548 175.624 176.300 -0.213 0.000 1.202 93 D CA -0.791 52.963 54.000 -0.410 0.000 0.828 93 D CB -1.220 39.445 40.800 -0.225 0.000 1.008 93 D HN 0.584 nan 8.370 nan 0.000 0.493 94 W N 0.408 121.672 121.300 -0.062 0.000 5.121 94 W HA -0.235 4.425 4.660 -0.000 0.000 0.372 94 W C -0.300 176.265 176.519 0.077 0.000 1.394 94 W CA -0.380 56.993 57.345 0.047 0.000 0.885 94 W CB -2.244 27.267 29.460 0.085 0.000 2.520 94 W HN 0.090 nan 8.180 nan 0.000 1.455 95 L N 1.584 122.861 121.223 0.089 0.000 2.397 95 L HA 0.442 4.781 4.340 -0.001 0.000 0.271 95 L C 0.952 178.088 176.870 0.442 0.000 1.148 95 L CA -0.393 54.613 54.840 0.277 0.000 0.825 95 L CB 0.368 42.651 42.059 0.373 0.000 1.117 95 L HN -0.035 nan 8.230 nan 0.000 0.456 96 I N 2.646 123.503 120.570 0.479 0.000 2.418 96 I HA 0.355 4.524 4.170 -0.001 0.000 0.287 96 I C -0.899 175.469 176.117 0.418 0.000 1.008 96 I CA -0.551 61.042 61.300 0.489 0.000 1.104 96 I CB 1.505 39.712 38.000 0.346 0.000 1.264 96 I HN 0.414 nan 8.210 nan 0.000 0.438 97 Y N 4.853 125.331 120.300 0.298 0.000 2.659 97 Y HA 0.630 5.180 4.550 -0.001 0.000 0.333 97 Y C -0.081 175.929 175.900 0.185 0.000 1.064 97 Y CA -1.140 57.068 58.100 0.180 0.000 1.141 97 Y CB 1.891 40.397 38.460 0.076 0.000 1.316 97 Y HN 0.443 nan 8.280 nan 0.000 0.509 98 K N -0.706 119.857 120.400 0.272 0.000 2.532 98 K HA 0.722 5.042 4.320 -0.001 0.000 0.265 98 K C -1.661 174.996 176.600 0.094 0.000 0.948 98 K CA -0.787 55.578 56.287 0.130 0.000 0.842 98 K CB 2.438 34.725 32.500 -0.356 0.000 1.392 98 K HN 0.593 nan 8.250 nan 0.000 0.436 99 T N 0.013 114.589 114.554 0.035 0.000 2.893 99 T HA 0.369 4.719 4.350 -0.001 0.000 0.293 99 T C -0.048 174.616 174.700 -0.059 0.000 1.027 99 T CA -0.214 61.771 62.100 -0.192 0.000 0.988 99 T CB 1.511 70.076 68.868 -0.506 0.000 1.043 99 T HN 0.787 nan 8.240 nan 0.000 0.461 100 T N -0.343 114.150 114.554 -0.101 0.000 3.091 100 T HA 0.258 4.607 4.350 -0.001 0.000 0.277 100 T C 0.162 174.837 174.700 -0.042 0.000 0.996 100 T CA 0.036 62.134 62.100 -0.003 0.000 0.897 100 T CB -0.011 68.872 68.868 0.025 0.000 1.109 100 T HN 0.629 nan 8.240 nan 0.000 0.534 101 D N -0.184 120.149 120.400 -0.111 0.000 2.620 101 D HA 0.111 4.751 4.640 -0.001 0.000 0.260 101 D C 0.288 176.591 176.300 0.005 0.000 1.367 101 D CA -0.549 53.420 54.000 -0.052 0.000 0.805 101 D CB -0.977 39.779 40.800 -0.074 0.000 1.096 101 D HN 0.432 nan 8.370 nan 0.000 0.488 102 H N 0.405 119.334 119.070 -0.235 0.000 2.984 102 H HA -0.222 4.334 4.556 -0.001 0.000 0.297 102 H C -0.507 174.804 175.328 -0.028 0.000 1.295 102 H CA 0.860 56.777 56.048 -0.219 0.000 1.158 102 H CB -1.520 28.235 29.762 -0.012 0.000 1.361 102 H HN 0.348 nan 8.280 nan 0.000 0.416 103 Y N -2.658 117.549 120.300 -0.154 0.000 4.668 103 Y HA -0.368 4.181 4.550 -0.001 0.000 0.234 103 Y C 1.758 177.508 175.900 -0.252 0.000 1.056 103 Y CA 1.354 59.310 58.100 -0.239 0.000 2.025 103 Y CB -1.990 36.586 38.460 0.193 0.000 1.613 103 Y HN 0.459 nan 8.280 nan 0.000 0.653 104 Q N 0.462 120.188 119.800 -0.125 0.000 2.083 104 Q HA -0.005 4.334 4.340 -0.001 0.000 0.198 104 Q C 1.086 176.989 176.000 -0.161 0.000 0.969 104 Q CA 1.768 57.538 55.803 -0.056 0.000 0.838 104 Q CB 0.177 28.908 28.738 -0.013 0.000 0.900 104 Q HN 0.660 nan 8.270 nan 0.000 0.436 105 T N -2.065 112.246 114.554 -0.405 0.000 2.903 105 T HA 0.657 5.007 4.350 -0.001 0.000 0.299 105 T C -0.899 173.418 174.700 -0.637 0.000 1.093 105 T CA -0.812 61.105 62.100 -0.304 0.000 1.002 105 T CB 1.407 70.211 68.868 -0.107 0.000 1.127 105 T HN -0.036 nan 8.240 nan 0.000 0.488 106 F N -0.088 119.885 119.950 0.038 0.000 2.588 106 F HA 0.683 5.210 4.527 -0.001 0.000 0.314 106 F C 0.232 176.089 175.800 0.094 0.000 1.069 106 F CA -0.818 57.226 58.000 0.072 0.000 0.931 106 F CB 2.821 41.878 39.000 0.094 0.000 1.260 106 F HN 0.619 nan 8.300 nan 0.000 0.465 107 T N 1.369 116.043 114.554 0.199 0.000 2.812 107 T HA 0.273 4.623 4.350 -0.001 0.000 0.282 107 T C -0.610 173.966 174.700 -0.207 0.000 0.990 107 T CA -0.939 61.167 62.100 0.010 0.000 0.960 107 T CB 1.432 70.246 68.868 -0.090 0.000 0.948 107 T HN 0.523 nan 8.240 nan 0.000 0.438 108 K N 3.201 123.277 120.400 -0.540 0.000 2.401 108 K HA 0.259 4.579 4.320 -0.001 0.000 0.278 108 K C 0.721 177.051 176.600 -0.449 0.000 1.018 108 K CA -0.058 55.575 56.287 -1.089 0.000 0.981 108 K CB 0.180 32.181 32.500 -0.832 0.000 0.933 108 K HN 0.749 nan 8.250 nan 0.000 0.477 109 I N -0.378 120.025 120.570 -0.279 0.000 4.442 109 I HA 0.379 4.548 4.170 -0.001 0.000 0.331 109 I C -0.248 175.853 176.117 -0.027 0.000 1.364 109 I CA -0.756 60.477 61.300 -0.111 0.000 1.207 109 I CB 0.487 38.441 38.000 -0.076 0.000 1.298 109 I HN 0.333 nan 8.210 nan 0.000 0.463 110 R N 0.000 120.498 120.500 -0.003 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.139 56.100 0.064 0.000 0.921 110 R CB 0.000 30.373 30.300 0.123 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535