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 3ciq_1_K DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.339 176.300 0.065 0.000 1.140 0 M CA 0.000 55.383 55.300 0.138 0.000 0.988 0 M CB 0.000 32.650 32.600 0.083 0.000 1.302 1 I N 0.198 120.742 120.570 -0.043 0.000 2.428 1 I HA 0.674 4.844 4.170 -0.001 0.000 0.296 1 I C -0.321 175.723 176.117 -0.121 0.000 0.985 1 I CA -0.554 60.650 61.300 -0.159 0.000 1.260 1 I CB 1.298 39.099 38.000 -0.332 0.000 1.389 1 I HN 0.072 nan 8.210 nan 0.000 0.484 2 Q N 5.202 124.982 119.800 -0.033 0.000 2.314 2 Q HA 0.563 4.903 4.340 -0.001 0.000 0.259 2 Q C -1.219 174.809 176.000 0.046 0.000 0.951 2 Q CA -0.261 55.587 55.803 0.075 0.000 0.909 2 Q CB 1.160 29.946 28.738 0.079 0.000 1.236 2 Q HN 0.744 nan 8.270 nan 0.000 0.444 3 R N 1.418 121.994 120.500 0.127 0.000 2.771 3 R HA 0.458 4.798 4.340 -0.001 0.000 0.274 3 R C -1.048 175.310 176.300 0.096 0.000 0.987 3 R CA -0.900 55.277 56.100 0.128 0.000 0.908 3 R CB 2.175 32.605 30.300 0.217 0.000 1.213 3 R HN 0.616 nan 8.270 nan 0.000 0.468 4 T N 2.882 117.464 114.554 0.047 0.000 2.884 4 T HA 0.276 4.626 4.350 -0.001 0.000 0.298 4 T C -2.083 172.593 174.700 -0.039 0.000 0.998 4 T CA -1.546 60.547 62.100 -0.013 0.000 1.124 4 T CB 0.636 69.514 68.868 0.015 0.000 0.931 4 T HN 0.265 nan 8.240 nan 0.000 0.531 5 P HA 0.203 nan 4.420 nan 0.000 0.269 5 P C -0.870 176.413 177.300 -0.029 0.000 1.209 5 P CA -0.242 62.807 63.100 -0.086 0.000 0.776 5 P CB 0.438 32.117 31.700 -0.035 0.000 0.876 6 K N 2.976 123.353 120.400 -0.037 0.000 2.182 6 K HA 0.553 4.872 4.320 -0.001 0.000 0.262 6 K C 0.016 176.654 176.600 0.063 0.000 0.957 6 K CA -0.696 55.600 56.287 0.017 0.000 0.842 6 K CB 1.552 34.061 32.500 0.015 0.000 1.099 6 K HN 0.458 nan 8.250 nan 0.000 0.438 7 I N 2.823 123.450 120.570 0.094 0.000 2.433 7 I HA 0.160 4.329 4.170 -0.001 0.000 0.292 7 I C -0.250 175.975 176.117 0.180 0.000 1.001 7 I CA -0.839 60.543 61.300 0.136 0.000 1.119 7 I CB 1.787 39.850 38.000 0.104 0.000 1.289 7 I HN 0.152 nan 8.210 nan 0.000 0.438 8 Q N 6.137 126.096 119.800 0.266 0.000 2.322 8 Q HA 0.541 4.881 4.340 -0.001 0.000 0.265 8 Q C -0.975 175.232 176.000 0.345 0.000 0.985 8 Q CA -0.727 55.261 55.803 0.309 0.000 0.849 8 Q CB 2.795 31.741 28.738 0.348 0.000 1.274 8 Q HN 0.388 nan 8.270 nan 0.000 0.449 9 V N 4.487 124.600 119.914 0.331 0.000 2.378 9 V HA 0.584 4.704 4.120 -0.001 0.000 0.288 9 V C -0.925 175.439 176.094 0.449 0.000 1.016 9 V CA -0.845 61.618 62.300 0.271 0.000 0.840 9 V CB 0.166 32.131 31.823 0.237 0.000 0.994 9 V HN 0.727 nan 8.190 nan 0.000 0.431 10 Y N 1.810 122.200 120.300 0.149 0.000 2.638 10 Y HA 0.818 5.367 4.550 -0.000 0.000 0.335 10 Y C -0.138 175.772 175.900 0.016 0.000 1.155 10 Y CA -1.358 56.866 58.100 0.207 0.000 1.046 10 Y CB 1.199 39.757 38.460 0.164 0.000 1.303 10 Y HN 0.530 nan 8.280 nan 0.000 0.460 11 S N 0.959 116.798 115.700 0.232 0.000 2.585 11 S HA 0.389 4.858 4.470 -0.001 0.000 0.277 11 S C 0.852 175.544 174.600 0.153 0.000 1.241 11 S CA -0.563 57.695 58.200 0.097 0.000 1.041 11 S CB 2.022 65.398 63.200 0.292 0.000 0.987 11 S HN 0.944 nan 8.310 nan 0.000 0.512 12 R N 1.320 121.847 120.500 0.045 0.000 2.094 12 R HA 0.016 4.356 4.340 -0.001 0.000 0.239 12 R C -0.479 175.615 176.300 -0.344 0.000 1.137 12 R CA 1.607 57.603 56.100 -0.172 0.000 0.943 12 R CB -0.472 29.705 30.300 -0.205 0.000 0.850 12 R HN 0.716 nan 8.270 nan 0.000 0.433 13 F N -0.634 119.415 119.950 0.165 0.000 2.556 13 F HA 0.468 4.994 4.527 -0.001 0.000 0.327 13 F C -1.866 174.036 175.800 0.171 0.000 1.059 13 F CA -3.121 54.962 58.000 0.138 0.000 0.953 13 F CB 1.325 40.384 39.000 0.098 0.000 1.227 13 F HN -0.117 nan 8.300 nan 0.000 0.478 14 P HA 0.030 nan 4.420 nan 0.000 0.265 14 P C -0.935 176.529 177.300 0.273 0.000 1.187 14 P CA -0.127 63.140 63.100 0.278 0.000 0.766 14 P CB 0.350 32.169 31.700 0.197 0.000 0.820 15 A N 3.533 126.542 122.820 0.315 0.000 2.522 15 A HA 0.111 4.430 4.320 -0.001 0.000 0.256 15 A C 0.264 177.951 177.584 0.172 0.000 1.086 15 A CA 0.340 52.565 52.037 0.312 0.000 0.763 15 A CB -0.408 18.875 19.000 0.471 0.000 1.024 15 A HN 0.403 nan 8.150 nan 0.000 0.502 16 E N 3.026 123.290 120.200 0.106 0.000 2.182 16 E HA 0.155 4.505 4.350 -0.001 0.000 0.258 16 E C -0.827 175.788 176.600 0.025 0.000 0.879 16 E CA -0.751 55.681 56.400 0.054 0.000 0.754 16 E CB 1.103 30.817 29.700 0.023 0.000 1.162 16 E HN 0.682 nan 8.360 nan 0.000 0.419 17 N N 0.773 119.498 118.700 0.041 0.000 2.412 17 N HA 0.008 4.747 4.740 -0.001 0.000 0.258 17 N C 1.198 176.710 175.510 0.004 0.000 1.236 17 N CA 1.426 54.497 53.050 0.035 0.000 0.882 17 N CB 0.890 39.407 38.487 0.050 0.000 1.066 17 N HN 0.845 nan 8.380 nan 0.000 0.465 18 G N 1.396 110.190 108.800 -0.010 0.000 2.179 18 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 18 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 18 G C 0.047 174.918 174.900 -0.048 0.000 0.977 18 G CA 0.354 45.441 45.100 -0.021 0.000 0.641 18 G HN 0.559 nan 8.290 nan 0.000 0.533 19 K N 0.376 120.733 120.400 -0.071 0.000 2.259 19 K HA 0.603 4.923 4.320 -0.001 0.000 0.252 19 K C 0.089 176.602 176.600 -0.144 0.000 0.936 19 K CA -0.373 55.862 56.287 -0.087 0.000 0.810 19 K CB 1.897 34.358 32.500 -0.066 0.000 1.143 19 K HN 0.108 nan 8.250 nan 0.000 0.427 20 S N 1.735 117.357 115.700 -0.131 0.000 2.562 20 S HA 0.130 4.600 4.470 -0.001 0.000 0.281 20 S C -0.301 174.215 174.600 -0.140 0.000 1.333 20 S CA -0.036 58.062 58.200 -0.170 0.000 1.052 20 S CB 0.137 63.273 63.200 -0.108 0.000 0.884 20 S HN 0.629 nan 8.310 nan 0.000 0.506 21 N N 1.237 119.797 118.700 -0.232 0.000 3.277 21 N HA 0.485 5.224 4.740 -0.001 0.000 0.278 21 N C -2.098 173.412 175.510 -0.000 0.000 1.544 21 N CA -0.513 52.523 53.050 -0.023 0.000 0.869 21 N CB 0.784 39.173 38.487 -0.164 0.000 1.584 21 N HN 0.489 nan 8.380 nan 0.000 0.564 22 F N 0.620 120.697 119.950 0.211 0.000 2.551 22 F HA 0.554 5.081 4.527 -0.001 0.000 0.316 22 F C -0.174 175.706 175.800 0.133 0.000 1.089 22 F CA -0.751 57.380 58.000 0.218 0.000 0.915 22 F CB 1.638 40.683 39.000 0.075 0.000 1.186 22 F HN 0.216 nan 8.300 nan 0.000 0.456 23 L N 4.308 125.526 121.223 -0.008 0.000 2.296 23 L HA 0.526 4.865 4.340 -0.001 0.000 0.286 23 L C -0.900 175.811 176.870 -0.264 0.000 1.023 23 L CA -0.310 54.224 54.840 -0.511 0.000 0.812 23 L CB 0.633 41.935 42.059 -1.261 0.000 1.223 23 L HN 0.443 nan 8.230 nan 0.000 0.421 24 N N 3.591 122.064 118.700 -0.378 0.000 2.430 24 N HA 0.380 5.119 4.740 -0.001 0.000 0.292 24 N C -1.335 174.018 175.510 -0.262 0.000 1.051 24 N CA -0.282 52.560 53.050 -0.347 0.000 0.917 24 N CB 1.862 39.870 38.487 -0.798 0.000 1.164 24 N HN 0.603 nan 8.380 nan 0.000 0.484 25 c N 3.934 122.524 118.600 -0.016 0.000 2.356 25 c HA 0.388 4.957 4.570 -0.001 0.000 0.324 25 c C -0.822 173.411 174.090 0.238 0.000 1.167 25 c CA -0.820 55.566 56.329 0.096 0.000 1.420 25 c CB -1.283 41.278 42.510 0.085 0.000 2.036 25 c HN 0.706 nan 8.230 nan 0.000 0.435 26 Y N 5.708 126.101 120.300 0.156 0.000 2.341 26 Y HA 0.636 5.186 4.550 -0.001 0.000 0.340 26 Y C -0.404 175.609 175.900 0.187 0.000 0.997 26 Y CA -0.121 58.106 58.100 0.211 0.000 1.149 26 Y CB 0.981 39.592 38.460 0.251 0.000 1.171 26 Y HN 0.525 nan 8.280 nan 0.000 0.494 27 V N 6.202 126.047 119.914 -0.114 0.000 2.448 27 V HA 0.563 4.683 4.120 -0.001 0.000 0.295 27 V C -0.525 175.429 176.094 -0.233 0.000 1.025 27 V CA -0.563 61.715 62.300 -0.037 0.000 0.859 27 V CB 1.347 33.252 31.823 0.136 0.000 0.988 27 V HN 0.833 nan 8.190 nan 0.000 0.431 28 S N 2.847 118.397 115.700 -0.249 0.000 2.599 28 S HA 1.041 5.510 4.470 -0.001 0.000 0.287 28 S C -0.186 173.972 174.600 -0.737 0.000 1.105 28 S CA 0.051 57.940 58.200 -0.520 0.000 0.899 28 S CB 2.502 65.562 63.200 -0.233 0.000 1.100 28 S HN 1.578 nan 8.310 nan 0.000 0.482 29 G N 0.281 108.331 108.800 -1.250 0.000 2.441 29 G HA2 0.458 4.417 3.960 -0.001 0.000 0.225 29 G HA3 0.458 4.417 3.960 -0.001 0.000 0.225 29 G C -2.191 172.164 174.900 -0.909 0.000 1.200 29 G CA -0.758 43.831 45.100 -0.851 0.000 0.947 29 G HN 0.669 nan 8.290 nan 0.000 0.484 30 F N 1.102 121.038 119.950 -0.024 0.000 2.540 30 F HA 0.632 5.158 4.527 -0.001 0.000 0.317 30 F C -0.026 176.006 175.800 0.386 0.000 1.104 30 F CA -0.401 57.652 58.000 0.089 0.000 0.913 30 F CB 1.775 40.699 39.000 -0.127 0.000 1.170 30 F HN 0.571 nan 8.300 nan 0.000 0.450 31 H N 1.278 120.790 119.070 0.735 0.000 3.195 31 H HA -0.079 4.476 4.556 -0.001 0.000 0.330 31 H C -2.524 172.916 175.328 0.187 0.000 1.015 31 H CA -0.297 55.974 56.048 0.372 0.000 1.043 31 H CB -0.897 29.025 29.762 0.267 0.000 1.581 31 H HN 0.351 nan 8.280 nan 0.000 0.365 32 P HA -0.004 nan 4.420 nan 0.000 0.237 32 P C 0.081 177.149 177.300 -0.388 0.000 1.723 32 P CA -0.160 62.478 63.100 -0.770 0.000 0.882 32 P CB -0.497 30.471 31.700 -1.220 0.000 1.810 33 S N -0.494 115.047 115.700 -0.265 0.000 2.711 33 S HA -0.009 4.461 4.470 -0.001 0.000 0.335 33 S C 0.273 174.703 174.600 -0.283 0.000 1.175 33 S CA -0.125 57.902 58.200 -0.287 0.000 1.372 33 S CB -1.163 61.879 63.200 -0.262 0.000 1.337 33 S HN 0.137 nan 8.310 nan 0.000 0.572 34 D N -0.058 120.198 120.400 -0.241 0.000 2.882 34 D HA -0.206 4.433 4.640 -0.001 0.000 0.229 34 D C 0.104 176.304 176.300 -0.167 0.000 1.167 34 D CA 0.861 54.750 54.000 -0.185 0.000 0.759 34 D CB -1.414 39.290 40.800 -0.159 0.000 1.088 34 D HN 0.864 nan 8.370 nan 0.000 0.425 35 I N 0.588 121.052 120.570 -0.177 0.000 2.845 35 I HA -0.128 4.041 4.170 -0.001 0.000 0.296 35 I C 0.477 176.548 176.117 -0.077 0.000 1.216 35 I CA 0.833 62.076 61.300 -0.095 0.000 1.438 35 I CB 0.370 38.368 38.000 -0.003 0.000 1.342 35 I HN -0.009 nan 8.210 nan 0.000 0.577 36 E N 6.417 126.576 120.200 -0.069 0.000 2.113 36 E HA 0.403 4.753 4.350 -0.001 0.000 0.273 36 E C -1.273 175.231 176.600 -0.160 0.000 0.924 36 E CA -0.652 55.686 56.400 -0.104 0.000 0.764 36 E CB 1.888 31.540 29.700 -0.080 0.000 1.104 36 E HN 0.377 nan 8.360 nan 0.000 0.406 37 V N 4.089 123.801 119.914 -0.336 0.000 2.495 37 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 37 V C -0.352 175.439 176.094 -0.505 0.000 1.031 37 V CA -0.815 61.165 62.300 -0.532 0.000 0.871 37 V CB 1.886 33.084 31.823 -1.041 0.000 0.988 37 V HN 0.630 nan 8.190 nan 0.000 0.432 38 D N 3.770 123.995 120.400 -0.291 0.000 2.575 38 D HA 0.589 5.228 4.640 -0.001 0.000 0.236 38 D C -0.838 175.389 176.300 -0.122 0.000 1.075 38 D CA -0.360 53.535 54.000 -0.175 0.000 0.860 38 D CB 3.023 43.765 40.800 -0.097 0.000 1.475 38 D HN 0.293 nan 8.370 nan 0.000 0.474 39 L N 1.592 122.774 121.223 -0.070 0.000 2.295 39 L HA 0.479 4.818 4.340 -0.001 0.000 0.285 39 L C -0.370 176.501 176.870 0.001 0.000 1.035 39 L CA -0.712 54.109 54.840 -0.032 0.000 0.806 39 L CB 1.169 43.206 42.059 -0.037 0.000 1.214 39 L HN 0.111 nan 8.230 nan 0.000 0.426 40 L N 3.822 125.059 121.223 0.023 0.000 2.322 40 L HA 0.508 4.848 4.340 -0.001 0.000 0.281 40 L C -0.196 176.677 176.870 0.005 0.000 1.014 40 L CA -0.541 54.307 54.840 0.013 0.000 0.815 40 L CB 1.804 43.863 42.059 -0.001 0.000 1.247 40 L HN 0.500 nan 8.230 nan 0.000 0.421 41 K N 3.959 124.325 120.400 -0.057 0.000 2.389 41 K HA 0.247 4.567 4.320 -0.001 0.000 0.261 41 K C -0.476 176.008 176.600 -0.193 0.000 1.014 41 K CA -0.431 55.705 56.287 -0.253 0.000 0.920 41 K CB 0.436 32.849 32.500 -0.144 0.000 1.149 41 K HN 0.657 nan 8.250 nan 0.000 0.444 42 N N 3.454 122.022 118.700 -0.220 0.000 2.725 42 N HA -0.216 4.524 4.740 -0.001 0.000 0.251 42 N C 0.569 176.040 175.510 -0.064 0.000 1.031 42 N CA 1.326 54.305 53.050 -0.118 0.000 0.720 42 N CB -1.298 37.128 38.487 -0.102 0.000 0.930 42 N HN 1.105 nan 8.380 nan 0.000 0.543 43 G N -1.308 107.462 108.800 -0.050 0.000 2.304 43 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.252 43 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.252 43 G C -0.148 174.738 174.900 -0.023 0.000 1.014 43 G CA 0.696 45.780 45.100 -0.026 0.000 0.619 43 G HN 0.456 nan 8.290 nan 0.000 0.525 44 E N 0.718 120.900 120.200 -0.030 0.000 2.216 44 E HA 0.397 4.746 4.350 -0.001 0.000 0.279 44 E C 0.580 177.172 176.600 -0.014 0.000 0.997 44 E CA -0.827 55.561 56.400 -0.020 0.000 0.817 44 E CB 1.237 30.925 29.700 -0.019 0.000 1.096 44 E HN 0.496 nan 8.360 nan 0.000 0.393 45 R N 3.231 123.725 120.500 -0.010 0.000 2.449 45 R HA 0.114 4.454 4.340 -0.001 0.000 0.296 45 R C -0.035 176.268 176.300 0.005 0.000 1.047 45 R CA -0.195 55.901 56.100 -0.007 0.000 1.018 45 R CB 0.088 30.380 30.300 -0.012 0.000 0.962 45 R HN 0.468 nan 8.270 nan 0.000 0.428 46 I N 4.833 125.412 120.570 0.015 0.000 2.496 46 I HA -0.064 4.106 4.170 -0.001 0.000 0.285 46 I C 1.566 177.695 176.117 0.020 0.000 1.080 46 I CA -0.174 61.143 61.300 0.029 0.000 1.404 46 I CB 1.197 39.225 38.000 0.046 0.000 1.403 46 I HN 0.703 nan 8.210 nan 0.000 0.539 47 E N 5.069 125.282 120.200 0.021 0.000 2.007 47 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 47 E C 0.464 177.075 176.600 0.018 0.000 0.999 47 E CA 1.452 57.862 56.400 0.017 0.000 0.811 47 E CB 0.044 29.754 29.700 0.016 0.000 0.762 47 E HN 0.481 nan 8.360 nan 0.000 0.450 48 K N 1.795 122.205 120.400 0.017 0.000 2.265 48 K HA 0.175 4.494 4.320 -0.001 0.000 0.242 48 K C -0.310 176.291 176.600 0.002 0.000 1.137 48 K CA -0.266 56.028 56.287 0.011 0.000 1.082 48 K CB 0.706 33.212 32.500 0.010 0.000 1.731 48 K HN -0.037 nan 8.250 nan 0.000 0.392 49 V N -1.279 118.642 119.914 0.011 0.000 2.644 49 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 49 V C 0.053 176.114 176.094 -0.054 0.000 1.053 49 V CA -0.744 61.556 62.300 0.000 0.000 0.987 49 V CB 1.495 33.365 31.823 0.078 0.000 1.006 49 V HN 0.395 nan 8.190 nan 0.000 0.472 50 E N 2.461 122.498 120.200 -0.273 0.000 2.299 50 E HA 0.567 4.916 4.350 -0.001 0.000 0.265 50 E C -1.320 174.883 176.600 -0.662 0.000 0.911 50 E CA -0.723 55.374 56.400 -0.506 0.000 0.789 50 E CB 2.349 31.585 29.700 -0.773 0.000 1.246 50 E HN 1.047 nan 8.360 nan 0.000 0.427 51 H N -1.553 117.152 119.070 -0.608 0.000 2.961 51 H HA 0.377 4.932 4.556 -0.001 0.000 0.371 51 H C -0.563 174.652 175.328 -0.187 0.000 1.190 51 H CA -0.877 54.814 56.048 -0.594 0.000 1.138 51 H CB 1.212 30.285 29.762 -1.149 0.000 1.816 51 H HN 0.530 nan 8.280 nan 0.000 0.551 52 S N 1.607 117.318 115.700 0.018 0.000 2.617 52 S HA 0.050 4.519 4.470 -0.001 0.000 0.259 52 S C -0.008 174.603 174.600 0.018 0.000 1.301 52 S CA -0.596 57.625 58.200 0.035 0.000 0.984 52 S CB 0.485 63.743 63.200 0.097 0.000 0.954 52 S HN 0.627 nan 8.310 nan 0.000 0.572 53 D N 0.212 120.619 120.400 0.012 0.000 2.378 53 D HA 0.173 4.813 4.640 -0.001 0.000 0.238 53 D C -0.124 176.194 176.300 0.031 0.000 1.180 53 D CA -0.120 53.903 54.000 0.038 0.000 0.895 53 D CB 0.277 41.089 40.800 0.020 0.000 1.192 53 D HN 0.503 nan 8.370 nan 0.000 0.438 54 L N 1.032 122.288 121.223 0.055 0.000 2.290 54 L HA 0.178 4.518 4.340 -0.001 0.000 0.284 54 L C -0.316 176.567 176.870 0.021 0.000 1.078 54 L CA 0.110 54.973 54.840 0.038 0.000 0.815 54 L CB 0.785 42.891 42.059 0.079 0.000 1.162 54 L HN 0.099 nan 8.230 nan 0.000 0.435 55 S N 5.518 121.074 115.700 -0.240 0.000 2.541 55 S HA 0.748 5.218 4.470 -0.001 0.000 0.283 55 S C -0.710 173.829 174.600 -0.102 0.000 1.196 55 S CA -0.373 57.605 58.200 -0.369 0.000 1.062 55 S CB 0.855 63.425 63.200 -1.049 0.000 1.009 55 S HN 0.529 nan 8.310 nan 0.000 0.502 56 F N -0.540 119.267 119.950 -0.239 0.000 2.645 56 F HA 0.837 5.364 4.527 -0.001 0.000 0.310 56 F C -0.305 175.334 175.800 -0.268 0.000 1.102 56 F CA -1.064 56.799 58.000 -0.228 0.000 0.952 56 F CB 0.898 39.645 39.000 -0.421 0.000 1.326 56 F HN 0.535 nan 8.300 nan 0.000 0.456 57 S N 0.375 115.975 115.700 -0.167 0.000 2.759 57 S HA 0.472 4.941 4.470 -0.001 0.000 0.310 57 S C 0.412 174.917 174.600 -0.158 0.000 1.123 57 S CA -0.855 57.214 58.200 -0.217 0.000 0.959 57 S CB 1.942 65.095 63.200 -0.079 0.000 1.172 57 S HN 0.825 nan 8.310 nan 0.000 0.539 58 K N 0.751 121.084 120.400 -0.110 0.000 2.127 58 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 58 K C 1.052 177.686 176.600 0.057 0.000 1.047 58 K CA 2.081 58.344 56.287 -0.039 0.000 0.927 58 K CB -0.510 31.992 32.500 0.003 0.000 0.716 58 K HN 0.812 nan 8.250 nan 0.000 0.450 59 D N -1.316 119.159 120.400 0.124 0.000 2.328 59 D HA -0.125 4.514 4.640 -0.001 0.000 0.226 59 D C -0.242 176.301 176.300 0.405 0.000 1.066 59 D CA -0.091 54.062 54.000 0.256 0.000 0.861 59 D CB -0.492 40.458 40.800 0.250 0.000 0.912 59 D HN 0.343 nan 8.370 nan 0.000 0.521 60 W N 1.307 122.763 121.300 0.260 0.000 4.141 60 W HA -0.262 4.398 4.660 -0.001 0.000 0.336 60 W C 0.174 176.812 176.519 0.198 0.000 1.258 60 W CA 0.538 58.029 57.345 0.242 0.000 0.747 60 W CB -2.410 27.169 29.460 0.198 0.000 2.338 60 W HN 0.150 nan 8.180 nan 0.000 1.410 61 S N 1.019 116.876 115.700 0.262 0.000 2.576 61 S HA 0.640 5.109 4.470 -0.001 0.000 0.276 61 S C -0.442 174.221 174.600 0.104 0.000 1.339 61 S CA 0.011 58.122 58.200 -0.148 0.000 1.039 61 S CB 1.065 64.003 63.200 -0.437 0.000 0.902 61 S HN 0.600 nan 8.310 nan 0.000 0.516 62 F N -0.358 119.542 119.950 -0.083 0.000 2.626 62 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 62 F C -1.104 174.729 175.800 0.056 0.000 1.088 62 F CA -1.704 56.318 58.000 0.037 0.000 0.949 62 F CB 0.909 39.979 39.000 0.117 0.000 1.322 62 F HN 0.750 nan 8.300 nan 0.000 0.461 63 Y N 1.577 121.933 120.300 0.092 0.000 2.615 63 Y HA 0.908 5.458 4.550 -0.000 0.000 0.341 63 Y C -2.154 173.763 175.900 0.029 0.000 1.089 63 Y CA -1.883 56.152 58.100 -0.109 0.000 1.049 63 Y CB 1.998 40.331 38.460 -0.212 0.000 1.296 63 Y HN 1.069 nan 8.280 nan 0.000 0.470 64 L N 2.516 123.722 121.223 -0.028 0.000 2.643 64 L HA 0.628 4.967 4.340 -0.001 0.000 0.257 64 L C -2.568 174.328 176.870 0.043 0.000 0.922 64 L CA -0.513 54.356 54.840 0.047 0.000 0.909 64 L CB 2.200 44.372 42.059 0.188 0.000 1.424 64 L HN 0.921 nan 8.230 nan 0.000 0.422 65 L N 4.251 125.553 121.223 0.131 0.000 2.356 65 L HA 0.657 4.996 4.340 -0.001 0.000 0.277 65 L C -1.707 175.281 176.870 0.196 0.000 0.996 65 L CA 0.000 54.979 54.840 0.232 0.000 0.822 65 L CB 1.495 43.729 42.059 0.292 0.000 1.256 65 L HN 0.595 nan 8.230 nan 0.000 0.413 66 Y N 5.139 125.556 120.300 0.195 0.000 2.377 66 Y HA 0.641 5.191 4.550 -0.001 0.000 0.339 66 Y C -0.738 175.263 175.900 0.169 0.000 1.011 66 Y CA -0.088 58.092 58.100 0.133 0.000 1.093 66 Y CB 1.634 40.122 38.460 0.046 0.000 1.201 66 Y HN 0.599 nan 8.280 nan 0.000 0.455 67 Y N -0.642 119.747 120.300 0.149 0.000 2.581 67 Y HA 0.775 5.325 4.550 -0.001 0.000 0.337 67 Y C -1.089 174.897 175.900 0.143 0.000 1.108 67 Y CA -1.225 56.936 58.100 0.101 0.000 1.033 67 Y CB 1.834 40.345 38.460 0.085 0.000 1.318 67 Y HN 0.504 nan 8.280 nan 0.000 0.459 68 T N 1.103 115.806 114.554 0.247 0.000 2.932 68 T HA 0.250 4.600 4.350 -0.001 0.000 0.318 68 T C -1.731 172.958 174.700 -0.019 0.000 1.265 68 T CA -0.675 61.492 62.100 0.111 0.000 1.036 68 T CB 1.690 70.550 68.868 -0.014 0.000 1.209 68 T HN 0.876 nan 8.240 nan 0.000 0.484 69 E N 2.622 122.644 120.200 -0.296 0.000 2.344 69 E HA 0.505 4.855 4.350 -0.001 0.000 0.270 69 E C -0.985 175.513 176.600 -0.170 0.000 1.021 69 E CA -0.320 55.669 56.400 -0.685 0.000 0.887 69 E CB 0.361 29.646 29.700 -0.691 0.000 0.997 69 E HN 0.441 nan 8.360 nan 0.000 0.429 70 F N 0.855 120.557 119.950 -0.413 0.000 2.654 70 F HA 0.399 4.925 4.527 -0.001 0.000 0.308 70 F C -1.307 174.365 175.800 -0.215 0.000 1.108 70 F CA -1.098 56.734 58.000 -0.279 0.000 0.957 70 F CB 1.655 40.412 39.000 -0.405 0.000 1.309 70 F HN 0.136 nan 8.300 nan 0.000 0.446 71 T N 4.705 119.009 114.554 -0.418 0.000 2.788 71 T HA 0.555 4.905 4.350 -0.001 0.000 0.296 71 T C -2.862 171.647 174.700 -0.317 0.000 1.009 71 T CA -1.810 60.014 62.100 -0.462 0.000 0.949 71 T CB 0.673 69.428 68.868 -0.189 0.000 0.946 71 T HN 0.598 nan 8.240 nan 0.000 0.453 72 P HA 0.281 nan 4.420 nan 0.000 0.276 72 P C -0.392 177.004 177.300 0.160 0.000 1.235 72 P CA -0.165 62.977 63.100 0.070 0.000 0.772 72 P CB 0.763 32.559 31.700 0.161 0.000 0.871 73 T N -1.347 113.370 114.554 0.272 0.000 2.942 73 T HA 0.325 4.674 4.350 -0.001 0.000 0.289 73 T C 1.003 175.816 174.700 0.188 0.000 1.044 73 T CA -0.752 61.454 62.100 0.177 0.000 1.023 73 T CB 1.595 70.545 68.868 0.137 0.000 1.123 73 T HN 0.275 nan 8.240 nan 0.000 0.512 74 E N -0.026 120.246 120.200 0.120 0.000 2.268 74 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 74 E C 1.713 178.365 176.600 0.086 0.000 0.995 74 E CA 0.833 57.290 56.400 0.095 0.000 0.836 74 E CB 0.055 29.791 29.700 0.060 0.000 0.763 74 E HN 0.560 nan 8.360 nan 0.000 0.491 75 K N 0.341 120.792 120.400 0.085 0.000 2.242 75 K HA 0.024 4.344 4.320 -0.001 0.000 0.200 75 K C 0.125 176.758 176.600 0.056 0.000 1.050 75 K CA 0.180 56.502 56.287 0.058 0.000 0.981 75 K CB 0.366 32.891 32.500 0.042 0.000 0.795 75 K HN 0.027 nan 8.250 nan 0.000 0.477 76 D N 2.173 122.625 120.400 0.087 0.000 2.389 76 D HA 0.032 4.671 4.640 -0.001 0.000 0.247 76 D C -0.487 175.832 176.300 0.032 0.000 1.128 76 D CA 0.496 54.504 54.000 0.013 0.000 0.884 76 D CB 1.058 41.877 40.800 0.032 0.000 1.194 76 D HN 0.048 nan 8.370 nan 0.000 0.441 77 E N 1.650 121.782 120.200 -0.114 0.000 2.187 77 E HA 0.262 4.611 4.350 -0.001 0.000 0.268 77 E C -1.185 175.324 176.600 -0.151 0.000 0.896 77 E CA -0.643 55.754 56.400 -0.004 0.000 0.766 77 E CB 0.946 30.657 29.700 0.018 0.000 1.142 77 E HN 0.319 nan 8.360 nan 0.000 0.408 78 Y N 1.003 121.462 120.300 0.265 0.000 2.446 78 Y HA 0.697 5.246 4.550 -0.001 0.000 0.338 78 Y C 0.216 176.212 175.900 0.161 0.000 1.055 78 Y CA -0.540 57.652 58.100 0.154 0.000 1.101 78 Y CB 2.275 40.742 38.460 0.012 0.000 1.221 78 Y HN 0.573 nan 8.280 nan 0.000 0.460 79 A N 0.748 123.693 122.820 0.208 0.000 2.609 79 A HA 0.664 4.983 4.320 -0.001 0.000 0.291 79 A C -1.863 175.765 177.584 0.073 0.000 1.096 79 A CA -0.732 51.391 52.037 0.143 0.000 0.684 79 A CB 1.136 20.195 19.000 0.098 0.000 1.282 79 A HN 0.817 nan 8.150 nan 0.000 0.412 80 c N 0.923 119.559 118.600 0.060 0.000 2.345 80 c HA 0.820 5.389 4.570 -0.001 0.000 0.323 80 c C 0.065 174.159 174.090 0.006 0.000 1.276 80 c CA -0.448 55.891 56.329 0.015 0.000 1.543 80 c CB 0.186 42.711 42.510 0.024 0.000 2.211 80 c HN 0.877 nan 8.230 nan 0.000 0.493 81 R N 4.635 125.117 120.500 -0.029 0.000 2.445 81 R HA 0.789 5.128 4.340 -0.001 0.000 0.308 81 R C -1.756 174.512 176.300 -0.053 0.000 0.961 81 R CA -0.364 55.721 56.100 -0.026 0.000 0.862 81 R CB 1.487 31.771 30.300 -0.026 0.000 1.144 81 R HN 0.628 nan 8.270 nan 0.000 0.447 82 V N 4.643 124.545 119.914 -0.019 0.000 2.531 82 V HA 0.356 4.476 4.120 -0.001 0.000 0.301 82 V C -0.619 175.491 176.094 0.027 0.000 1.034 82 V CA -0.965 61.330 62.300 -0.008 0.000 0.865 82 V CB 1.913 33.753 31.823 0.028 0.000 0.995 82 V HN 0.780 nan 8.190 nan 0.000 0.424 83 N N 3.139 121.853 118.700 0.024 0.000 2.400 83 N HA 0.507 5.246 4.740 -0.001 0.000 0.288 83 N C -1.229 174.344 175.510 0.105 0.000 1.024 83 N CA -0.344 52.733 53.050 0.046 0.000 0.894 83 N CB 1.594 40.079 38.487 -0.002 0.000 1.173 83 N HN 0.788 nan 8.380 nan 0.000 0.487 84 H N 0.742 119.820 119.070 0.013 0.000 3.046 84 H HA 0.096 4.652 4.556 -0.001 0.000 0.361 84 H C 0.955 176.298 175.328 0.026 0.000 1.235 84 H CA -0.433 55.633 56.048 0.031 0.000 1.146 84 H CB 1.723 31.533 29.762 0.079 0.000 1.859 84 H HN 0.225 nan 8.280 nan 0.000 0.548 85 V N 1.201 121.042 119.914 -0.122 0.000 2.568 85 V HA -0.200 3.920 4.120 -0.001 0.000 0.253 85 V C 2.094 178.277 176.094 0.149 0.000 1.072 85 V CA 2.371 64.668 62.300 -0.005 0.000 1.084 85 V CB -1.552 30.214 31.823 -0.095 0.000 0.676 85 V HN 0.828 nan 8.190 nan 0.000 0.469 86 T N -1.138 113.643 114.554 0.378 0.000 2.915 86 T HA 0.085 4.434 4.350 -0.001 0.000 0.269 86 T C 0.735 175.522 174.700 0.145 0.000 1.071 86 T CA 0.642 62.888 62.100 0.243 0.000 1.132 86 T CB -0.638 68.362 68.868 0.221 0.000 0.878 86 T HN 0.457 nan 8.240 nan 0.000 0.479 87 L N 2.576 123.892 121.223 0.155 0.000 2.292 87 L HA 0.375 4.715 4.340 -0.001 0.000 0.284 87 L C 1.595 178.505 176.870 0.067 0.000 1.065 87 L CA -0.538 54.359 54.840 0.095 0.000 0.806 87 L CB 1.617 43.734 42.059 0.096 0.000 1.175 87 L HN 0.238 nan 8.230 nan 0.000 0.431 88 S N 1.230 116.958 115.700 0.047 0.000 2.470 88 S HA 0.087 4.557 4.470 -0.001 0.000 0.225 88 S C 0.610 175.226 174.600 0.026 0.000 1.006 88 S CA -0.023 58.196 58.200 0.031 0.000 0.934 88 S CB 0.200 63.414 63.200 0.024 0.000 0.778 88 S HN 0.610 nan 8.310 nan 0.000 0.517 89 Q N 2.162 121.980 119.800 0.030 0.000 2.340 89 Q HA 0.463 4.802 4.340 -0.001 0.000 0.268 89 Q C -3.007 173.011 176.000 0.030 0.000 1.031 89 Q CA -2.516 53.301 55.803 0.024 0.000 0.804 89 Q CB 1.737 30.488 28.738 0.022 0.000 1.286 89 Q HN 0.205 nan 8.270 nan 0.000 0.448 90 P HA 0.027 nan 4.420 nan 0.000 0.266 90 P C -0.439 176.876 177.300 0.024 0.000 1.215 90 P CA 0.082 63.196 63.100 0.023 0.000 0.763 90 P CB 0.577 32.283 31.700 0.010 0.000 0.806 91 K N 4.209 124.628 120.400 0.032 0.000 2.349 91 K HA 0.293 4.613 4.320 -0.001 0.000 0.288 91 K C -0.288 176.329 176.600 0.028 0.000 1.058 91 K CA -0.356 55.950 56.287 0.032 0.000 0.953 91 K CB -0.011 32.512 32.500 0.038 0.000 0.997 91 K HN 0.451 nan 8.250 nan 0.000 0.477 92 I N 5.199 125.787 120.570 0.030 0.000 2.354 92 I HA 0.179 4.349 4.170 -0.001 0.000 0.286 92 I C -0.789 175.356 176.117 0.048 0.000 1.007 92 I CA -1.034 60.286 61.300 0.033 0.000 1.167 92 I CB 1.761 39.778 38.000 0.027 0.000 1.320 92 I HN 0.235 nan 8.210 nan 0.000 0.458 93 V N 7.041 126.992 119.914 0.062 0.000 2.370 93 V HA 0.303 4.423 4.120 -0.001 0.000 0.283 93 V C 0.280 176.441 176.094 0.112 0.000 1.023 93 V CA -0.863 61.487 62.300 0.083 0.000 0.857 93 V CB 1.435 33.314 31.823 0.093 0.000 0.985 93 V HN 0.633 nan 8.190 nan 0.000 0.443 94 K N 3.186 123.655 120.400 0.114 0.000 2.202 94 K HA 0.238 4.558 4.320 -0.001 0.000 0.264 94 K C -0.701 176.035 176.600 0.227 0.000 1.010 94 K CA -0.377 56.001 56.287 0.152 0.000 0.940 94 K CB 1.199 33.760 32.500 0.101 0.000 0.983 94 K HN 0.690 nan 8.250 nan 0.000 0.475 95 W N 3.917 125.266 121.300 0.082 0.000 2.390 95 W HA 0.157 4.817 4.660 -0.001 0.000 0.312 95 W C -0.845 175.738 176.519 0.106 0.000 1.123 95 W CA -0.531 56.871 57.345 0.095 0.000 1.202 95 W CB 0.512 30.027 29.460 0.092 0.000 1.251 95 W HN 0.636 nan 8.180 nan 0.000 0.511 96 D N 4.329 124.437 120.400 -0.485 0.000 2.442 96 D HA 0.626 5.265 4.640 -0.001 0.000 0.254 96 D C -0.142 175.618 176.300 -0.899 0.000 1.069 96 D CA -0.404 53.250 54.000 -0.577 0.000 1.017 96 D CB 0.727 41.391 40.800 -0.227 0.000 1.172 96 D HN 0.501 nan 8.370 nan 0.000 0.561 97 R N 0.000 120.175 120.500 -0.542 0.000 2.786 97 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 97 R CA 0.000 55.879 56.100 -0.368 0.000 0.921 97 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535