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 2x4u_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N 2.331 122.883 120.570 -0.029 0.000 2.683 1 I HA 0.012 4.182 4.170 -0.001 0.000 0.286 1 I C -0.268 175.876 176.117 0.045 0.000 1.175 1 I CA 0.766 62.044 61.300 -0.036 0.000 1.429 1 I CB 0.465 38.374 38.000 -0.151 0.000 1.371 1 I HN 0.532 nan 8.210 nan 0.000 0.569 2 Q N 6.911 126.761 119.800 0.083 0.000 2.305 2 Q HA 0.557 4.896 4.340 -0.001 0.000 0.271 2 Q C -1.249 174.859 176.000 0.181 0.000 1.046 2 Q CA -0.916 54.997 55.803 0.183 0.000 0.798 2 Q CB 2.812 31.649 28.738 0.165 0.000 1.286 2 Q HN 0.543 nan 8.270 nan 0.000 0.435 3 R N 1.004 121.660 120.500 0.260 0.000 2.561 3 R HA 0.472 4.812 4.340 -0.001 0.000 0.297 3 R C -0.834 175.568 176.300 0.170 0.000 0.969 3 R CA -0.714 55.498 56.100 0.187 0.000 0.879 3 R CB 1.991 32.388 30.300 0.162 0.000 1.178 3 R HN 0.466 nan 8.270 nan 0.000 0.445 4 T N 4.725 119.344 114.554 0.109 0.000 2.901 4 T HA 0.162 4.512 4.350 -0.001 0.000 0.301 4 T C -2.042 172.668 174.700 0.016 0.000 1.012 4 T CA -1.098 61.032 62.100 0.050 0.000 1.135 4 T CB 0.618 69.523 68.868 0.061 0.000 0.936 4 T HN 0.322 nan 8.240 nan 0.000 0.539 5 P HA 0.211 nan 4.420 nan 0.000 0.271 5 P C -0.519 176.788 177.300 0.012 0.000 1.220 5 P CA -0.439 62.651 63.100 -0.016 0.000 0.768 5 P CB 0.645 32.204 31.700 -0.234 0.000 0.848 6 K N 3.065 123.496 120.400 0.052 0.000 2.185 6 K HA 0.520 4.840 4.320 -0.001 0.000 0.271 6 K C 0.142 176.763 176.600 0.036 0.000 1.013 6 K CA -0.378 55.936 56.287 0.045 0.000 0.943 6 K CB 0.638 33.173 32.500 0.059 0.000 0.998 6 K HN 0.434 nan 8.250 nan 0.000 0.468 7 I N 2.170 122.774 120.570 0.057 0.000 2.499 7 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 7 I C -0.749 175.457 176.117 0.148 0.000 1.048 7 I CA -0.741 60.606 61.300 0.078 0.000 1.062 7 I CB 1.936 39.962 38.000 0.042 0.000 1.238 7 I HN 0.435 nan 8.210 nan 0.000 0.426 8 Q N 5.283 125.232 119.800 0.247 0.000 2.356 8 Q HA 0.682 5.021 4.340 -0.001 0.000 0.270 8 Q C -1.381 174.885 176.000 0.443 0.000 1.058 8 Q CA -0.931 55.074 55.803 0.337 0.000 0.802 8 Q CB 3.646 32.597 28.738 0.355 0.000 1.303 8 Q HN 0.389 nan 8.270 nan 0.000 0.444 9 V N 3.272 123.438 119.914 0.419 0.000 2.487 9 V HA 0.641 4.760 4.120 -0.001 0.000 0.298 9 V C -1.043 175.357 176.094 0.510 0.000 1.028 9 V CA -0.714 61.783 62.300 0.329 0.000 0.860 9 V CB 0.408 32.383 31.823 0.252 0.000 0.991 9 V HN 0.790 nan 8.190 nan 0.000 0.427 10 Y N 1.642 122.012 120.300 0.116 0.000 2.702 10 Y HA 0.749 5.299 4.550 -0.000 0.000 0.336 10 Y C -0.333 175.548 175.900 -0.032 0.000 1.203 10 Y CA -1.147 57.067 58.100 0.189 0.000 1.072 10 Y CB 1.056 39.629 38.460 0.188 0.000 1.327 10 Y HN 0.530 nan 8.280 nan 0.000 0.456 11 S N 1.042 116.873 115.700 0.219 0.000 2.617 11 S HA 0.422 4.892 4.470 -0.001 0.000 0.283 11 S C 0.740 175.448 174.600 0.180 0.000 1.189 11 S CA -0.585 57.681 58.200 0.109 0.000 1.036 11 S CB 2.182 65.566 63.200 0.306 0.000 1.014 11 S HN 1.007 nan 8.310 nan 0.000 0.522 12 R N 0.870 121.425 120.500 0.092 0.000 2.073 12 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 12 R C 0.163 176.352 176.300 -0.186 0.000 1.134 12 R CA 1.226 57.288 56.100 -0.062 0.000 0.952 12 R CB -0.188 30.019 30.300 -0.155 0.000 0.850 12 R HN 0.786 nan 8.270 nan 0.000 0.433 13 H N -0.184 118.979 119.070 0.155 0.000 2.616 13 H HA 0.314 4.870 4.556 -0.001 0.000 0.353 13 H C -2.289 173.131 175.328 0.153 0.000 1.170 13 H CA -2.683 53.440 56.048 0.125 0.000 1.212 13 H CB 1.143 30.960 29.762 0.092 0.000 1.653 13 H HN 0.052 nan 8.280 nan 0.000 0.537 14 P HA -0.057 nan 4.420 nan 0.000 0.261 14 P C -0.539 176.891 177.300 0.216 0.000 1.173 14 P CA 0.216 63.440 63.100 0.208 0.000 0.760 14 P CB 0.192 31.979 31.700 0.145 0.000 0.783 15 A N 3.963 126.943 122.820 0.267 0.000 2.492 15 A HA 0.153 4.473 4.320 -0.001 0.000 0.254 15 A C 0.240 177.916 177.584 0.152 0.000 1.091 15 A CA 0.222 52.427 52.037 0.281 0.000 0.768 15 A CB -0.249 19.048 19.000 0.496 0.000 1.028 15 A HN 0.540 nan 8.150 nan 0.000 0.498 16 E N 2.360 122.614 120.200 0.089 0.000 2.241 16 E HA 0.157 4.507 4.350 -0.001 0.000 0.263 16 E C -1.011 175.599 176.600 0.016 0.000 0.882 16 E CA -1.011 55.416 56.400 0.044 0.000 0.769 16 E CB 1.224 30.936 29.700 0.019 0.000 1.185 16 E HN 0.716 nan 8.360 nan 0.000 0.415 17 N N 1.116 119.833 118.700 0.030 0.000 2.359 17 N HA 0.012 4.752 4.740 -0.001 0.000 0.261 17 N C 0.935 176.440 175.510 -0.009 0.000 1.267 17 N CA 1.458 54.521 53.050 0.021 0.000 0.864 17 N CB 0.919 39.426 38.487 0.034 0.000 1.063 17 N HN 0.911 nan 8.380 nan 0.000 0.474 18 G N 1.409 110.192 108.800 -0.028 0.000 2.143 18 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.249 18 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.249 18 G C -0.224 174.638 174.900 -0.063 0.000 0.981 18 G CA 0.127 45.204 45.100 -0.038 0.000 0.665 18 G HN 0.567 nan 8.290 nan 0.000 0.528 19 K N 0.987 121.331 120.400 -0.092 0.000 2.345 19 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 19 K C 0.522 177.020 176.600 -0.171 0.000 0.934 19 K CA -0.088 56.136 56.287 -0.106 0.000 0.801 19 K CB 1.924 34.377 32.500 -0.078 0.000 1.137 19 K HN 0.426 nan 8.250 nan 0.000 0.424 20 S N 2.480 118.086 115.700 -0.157 0.000 2.568 20 S HA 0.139 4.608 4.470 -0.001 0.000 0.282 20 S C 0.131 174.621 174.600 -0.183 0.000 1.338 20 S CA -0.237 57.843 58.200 -0.199 0.000 1.045 20 S CB 0.527 63.642 63.200 -0.143 0.000 0.873 20 S HN 0.718 nan 8.310 nan 0.000 0.516 21 N N -0.101 118.454 118.700 -0.242 0.000 3.277 21 N HA 0.501 5.241 4.740 -0.001 0.000 0.278 21 N C -2.179 173.329 175.510 -0.003 0.000 1.544 21 N CA -0.739 52.292 53.050 -0.032 0.000 0.869 21 N CB 1.086 39.472 38.487 -0.169 0.000 1.584 21 N HN 0.614 nan 8.380 nan 0.000 0.564 22 F N 0.926 121.013 119.950 0.229 0.000 2.507 22 F HA 0.495 5.022 4.527 -0.001 0.000 0.325 22 F C -0.003 175.826 175.800 0.048 0.000 1.116 22 F CA -0.802 57.307 58.000 0.181 0.000 0.930 22 F CB 1.593 40.625 39.000 0.052 0.000 1.146 22 F HN 0.224 nan 8.300 nan 0.000 0.447 23 L N 5.017 126.133 121.223 -0.179 0.000 2.276 23 L HA 0.490 4.829 4.340 -0.001 0.000 0.286 23 L C -0.881 175.756 176.870 -0.388 0.000 1.061 23 L CA -0.198 54.184 54.840 -0.764 0.000 0.807 23 L CB 0.279 41.428 42.059 -1.517 0.000 1.177 23 L HN 0.443 nan 8.230 nan 0.000 0.429 24 N N 3.741 122.135 118.700 -0.509 0.000 2.362 24 N HA 0.383 5.123 4.740 -0.001 0.000 0.298 24 N C -1.380 173.894 175.510 -0.393 0.000 1.048 24 N CA -0.310 52.452 53.050 -0.480 0.000 0.858 24 N CB 1.782 39.657 38.487 -1.020 0.000 1.218 24 N HN 0.644 nan 8.380 nan 0.000 0.488 25 c N 4.108 122.665 118.600 -0.073 0.000 2.321 25 c HA 0.424 4.994 4.570 -0.001 0.000 0.323 25 c C -0.958 173.300 174.090 0.280 0.000 1.191 25 c CA -0.782 55.592 56.329 0.074 0.000 1.455 25 c CB -1.386 41.143 42.510 0.032 0.000 2.083 25 c HN 0.665 nan 8.230 nan 0.000 0.442 26 Y N 6.697 127.141 120.300 0.240 0.000 2.353 26 Y HA 0.571 5.121 4.550 -0.001 0.000 0.340 26 Y C -0.081 175.979 175.900 0.268 0.000 0.972 26 Y CA -0.564 57.726 58.100 0.317 0.000 1.157 26 Y CB 1.218 39.935 38.460 0.429 0.000 1.157 26 Y HN 0.670 nan 8.280 nan 0.000 0.495 27 V N 3.772 123.646 119.914 -0.067 0.000 2.417 27 V HA 0.913 5.033 4.120 -0.001 0.000 0.291 27 V C -0.524 175.551 176.094 -0.031 0.000 1.024 27 V CA -0.307 61.950 62.300 -0.073 0.000 0.861 27 V CB 0.823 32.592 31.823 -0.089 0.000 0.985 27 V HN 0.824 nan 8.190 nan 0.000 0.436 28 S N 2.082 117.784 115.700 0.003 0.000 2.651 28 S HA 0.873 5.343 4.470 -0.001 0.000 0.279 28 S C 0.703 175.416 174.600 0.189 0.000 1.148 28 S CA -0.062 58.181 58.200 0.073 0.000 0.837 28 S CB 1.336 64.429 63.200 -0.179 0.000 1.138 28 S HN 2.634 nan 8.310 nan 0.000 0.478 29 G N 0.323 109.189 108.800 0.110 0.000 2.153 29 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.252 29 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.252 29 G C -0.197 174.778 174.900 0.125 0.000 0.994 29 G CA 0.642 45.795 45.100 0.089 0.000 0.698 29 G HN 1.575 nan 8.290 nan 0.000 0.521 30 F N -0.684 119.311 119.950 0.075 0.000 2.403 30 F HA 0.903 5.430 4.527 -0.001 0.000 0.326 30 F C 0.175 176.142 175.800 0.279 0.000 1.081 30 F CA -1.823 56.188 58.000 0.018 0.000 1.041 30 F CB 1.302 40.135 39.000 -0.278 0.000 1.234 30 F HN 0.183 nan 8.300 nan 0.000 0.503 31 H N 1.256 120.571 119.070 0.409 0.000 3.151 31 H HA 0.294 4.850 4.556 -0.001 0.000 0.333 31 H C -3.015 172.605 175.328 0.486 0.000 1.093 31 H CA -1.367 54.943 56.048 0.437 0.000 1.342 31 H CB 2.933 32.806 29.762 0.185 0.000 1.983 31 H HN 0.468 nan 8.280 nan 0.000 0.503 32 P HA 0.067 nan 4.420 nan 0.000 0.297 32 P C 0.737 178.216 177.300 0.299 0.000 1.303 32 P CA -0.103 63.170 63.100 0.289 0.000 0.753 32 P CB 0.820 32.630 31.700 0.183 0.000 1.281 33 S N -2.560 113.099 115.700 -0.069 0.000 2.461 33 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 33 S C 0.704 175.336 174.600 0.052 0.000 1.005 33 S CA 0.359 58.396 58.200 -0.272 0.000 0.942 33 S CB -1.101 61.502 63.200 -0.995 0.000 0.776 33 S HN 0.426 nan 8.310 nan 0.000 0.514 34 D N 1.386 121.793 120.400 0.012 0.000 2.451 34 D HA 0.330 4.970 4.640 -0.001 0.000 0.254 34 D C -0.606 175.704 176.300 0.016 0.000 1.204 34 D CA 0.387 54.377 54.000 -0.017 0.000 0.896 34 D CB -0.044 40.721 40.800 -0.058 0.000 1.136 34 D HN 0.486 nan 8.370 nan 0.000 0.499 35 I N 2.187 122.736 120.570 -0.034 0.000 2.841 35 I HA 0.281 4.451 4.170 -0.001 0.000 0.298 35 I C -1.286 174.751 176.117 -0.134 0.000 1.304 35 I CA -0.685 60.553 61.300 -0.104 0.000 1.019 35 I CB 1.743 39.524 38.000 -0.365 0.000 1.282 35 I HN 0.252 nan 8.210 nan 0.000 0.432 36 E N 5.993 126.099 120.200 -0.156 0.000 2.165 36 E HA 0.560 4.910 4.350 -0.001 0.000 0.266 36 E C -1.494 174.943 176.600 -0.272 0.000 0.889 36 E CA -0.700 55.600 56.400 -0.166 0.000 0.756 36 E CB 2.601 32.235 29.700 -0.110 0.000 1.131 36 E HN 0.258 nan 8.360 nan 0.000 0.411 37 V N 3.644 123.305 119.914 -0.421 0.000 2.531 37 V HA 0.333 4.453 4.120 -0.001 0.000 0.301 37 V C -0.626 175.195 176.094 -0.455 0.000 1.034 37 V CA -0.819 61.108 62.300 -0.623 0.000 0.865 37 V CB 1.935 32.934 31.823 -1.373 0.000 0.995 37 V HN 0.680 nan 8.190 nan 0.000 0.424 38 D N 3.929 124.169 120.400 -0.268 0.000 2.619 38 D HA 0.586 5.225 4.640 -0.001 0.000 0.241 38 D C -0.878 175.360 176.300 -0.104 0.000 1.087 38 D CA -0.347 53.569 54.000 -0.141 0.000 0.851 38 D CB 3.037 43.785 40.800 -0.085 0.000 1.474 38 D HN 0.300 nan 8.370 nan 0.000 0.478 39 L N 1.907 123.097 121.223 -0.055 0.000 2.309 39 L HA 0.493 4.833 4.340 -0.001 0.000 0.282 39 L C -0.372 176.499 176.870 0.002 0.000 1.036 39 L CA -0.688 54.133 54.840 -0.032 0.000 0.806 39 L CB 1.231 43.263 42.059 -0.046 0.000 1.220 39 L HN 0.125 nan 8.230 nan 0.000 0.429 40 L N 3.693 124.933 121.223 0.028 0.000 2.341 40 L HA 0.522 4.862 4.340 -0.001 0.000 0.278 40 L C -0.340 176.551 176.870 0.035 0.000 1.005 40 L CA -0.616 54.238 54.840 0.023 0.000 0.818 40 L CB 1.943 44.004 42.059 0.005 0.000 1.259 40 L HN 0.511 nan 8.230 nan 0.000 0.418 41 K N 3.296 123.682 120.400 -0.024 0.000 2.293 41 K HA 0.306 4.626 4.320 -0.001 0.000 0.267 41 K C -0.238 176.252 176.600 -0.184 0.000 1.010 41 K CA -0.410 55.748 56.287 -0.214 0.000 0.875 41 K CB 0.476 32.916 32.500 -0.100 0.000 1.106 41 K HN 0.670 nan 8.250 nan 0.000 0.450 42 N N 3.526 122.089 118.700 -0.229 0.000 2.705 42 N HA -0.255 4.485 4.740 -0.001 0.000 0.255 42 N C 0.460 175.929 175.510 -0.068 0.000 1.008 42 N CA 0.577 53.552 53.050 -0.126 0.000 0.742 42 N CB -0.923 37.498 38.487 -0.110 0.000 0.906 42 N HN 1.070 nan 8.380 nan 0.000 0.541 43 G N -0.968 107.801 108.800 -0.051 0.000 2.205 43 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.261 43 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.261 43 G C -0.095 174.790 174.900 -0.024 0.000 0.980 43 G CA 0.709 45.793 45.100 -0.028 0.000 0.632 43 G HN 0.600 nan 8.290 nan 0.000 0.533 44 E N -0.072 120.111 120.200 -0.028 0.000 2.195 44 E HA 0.537 4.886 4.350 -0.001 0.000 0.271 44 E C 0.543 177.137 176.600 -0.010 0.000 0.923 44 E CA -1.096 55.293 56.400 -0.018 0.000 0.790 44 E CB 0.885 30.576 29.700 -0.016 0.000 1.155 44 E HN 0.341 nan 8.360 nan 0.000 0.402 45 R N 4.261 124.756 120.500 -0.008 0.000 2.522 45 R HA 0.101 4.440 4.340 -0.001 0.000 0.284 45 R C -0.535 175.768 176.300 0.006 0.000 1.032 45 R CA -0.048 56.049 56.100 -0.004 0.000 1.049 45 R CB 0.257 30.552 30.300 -0.009 0.000 0.956 45 R HN 0.490 nan 8.270 nan 0.000 0.422 46 I N 4.659 125.236 120.570 0.013 0.000 2.395 46 I HA 0.014 4.184 4.170 -0.001 0.000 0.289 46 I C 1.051 177.175 176.117 0.013 0.000 1.023 46 I CA 0.043 61.355 61.300 0.021 0.000 1.350 46 I CB 1.642 39.660 38.000 0.031 0.000 1.409 46 I HN 0.772 nan 8.210 nan 0.000 0.507 47 E N 4.133 124.341 120.200 0.012 0.000 2.190 47 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 47 E C 0.277 176.878 176.600 0.002 0.000 0.978 47 E CA 0.629 57.033 56.400 0.008 0.000 0.839 47 E CB 0.210 29.914 29.700 0.007 0.000 0.787 47 E HN 0.444 nan 8.360 nan 0.000 0.473 48 K N 1.806 122.206 120.400 -0.001 0.000 2.502 48 K HA 0.195 4.515 4.320 -0.001 0.000 0.244 48 K C -1.124 175.456 176.600 -0.033 0.000 1.249 48 K CA -0.124 56.155 56.287 -0.014 0.000 1.193 48 K CB 0.659 33.156 32.500 -0.006 0.000 1.674 48 K HN -0.120 nan 8.250 nan 0.000 0.302 49 V N 1.897 121.786 119.914 -0.041 0.000 2.448 49 V HA 0.225 4.344 4.120 -0.001 0.000 0.295 49 V C 0.020 176.016 176.094 -0.163 0.000 1.025 49 V CA -0.825 61.431 62.300 -0.073 0.000 0.859 49 V CB 1.712 33.548 31.823 0.021 0.000 0.988 49 V HN 0.471 nan 8.190 nan 0.000 0.431 50 E N 2.915 122.857 120.200 -0.429 0.000 2.281 50 E HA 0.743 5.093 4.350 -0.001 0.000 0.257 50 E C -1.317 174.807 176.600 -0.793 0.000 0.971 50 E CA -0.809 55.207 56.400 -0.640 0.000 0.839 50 E CB 2.273 31.550 29.700 -0.704 0.000 1.238 50 E HN 0.963 nan 8.360 nan 0.000 0.412 51 H N -2.590 116.141 119.070 -0.564 0.000 3.016 51 H HA 0.398 4.954 4.556 -0.001 0.000 0.362 51 H C -0.742 174.518 175.328 -0.113 0.000 1.233 51 H CA -1.053 54.696 56.048 -0.498 0.000 1.124 51 H CB 0.670 29.762 29.762 -1.118 0.000 1.850 51 H HN 0.432 nan 8.280 nan 0.000 0.549 52 S N 0.315 116.140 115.700 0.209 0.000 2.617 52 S HA 0.123 4.593 4.470 -0.001 0.000 0.259 52 S C -0.305 174.402 174.600 0.178 0.000 1.301 52 S CA -0.712 57.605 58.200 0.194 0.000 0.984 52 S CB 0.356 63.683 63.200 0.211 0.000 0.954 52 S HN 0.673 nan 8.310 nan 0.000 0.572 53 D N 1.008 121.473 120.400 0.108 0.000 2.312 53 D HA 0.197 4.837 4.640 -0.001 0.000 0.252 53 D C 0.064 176.385 176.300 0.035 0.000 1.150 53 D CA -0.349 53.696 54.000 0.075 0.000 0.870 53 D CB 0.697 41.520 40.800 0.039 0.000 1.153 53 D HN 0.473 nan 8.370 nan 0.000 0.457 54 L N 2.478 123.714 121.223 0.022 0.000 2.640 54 L HA -0.043 4.297 4.340 -0.001 0.000 0.280 54 L C 0.246 177.087 176.870 -0.048 0.000 1.229 54 L CA 1.097 55.925 54.840 -0.021 0.000 0.919 54 L CB 0.093 42.122 42.059 -0.050 0.000 1.168 54 L HN 0.285 nan 8.230 nan 0.000 0.496 55 S N 3.812 119.379 115.700 -0.221 0.000 2.732 55 S HA 0.903 5.373 4.470 -0.001 0.000 0.293 55 S C -1.054 173.295 174.600 -0.419 0.000 1.159 55 S CA -0.453 57.498 58.200 -0.416 0.000 0.847 55 S CB 0.963 63.804 63.200 -0.599 0.000 1.169 55 S HN 0.546 nan 8.310 nan 0.000 0.501 56 F N -0.784 118.985 119.950 -0.301 0.000 2.662 56 F HA 0.841 5.368 4.527 -0.001 0.000 0.312 56 F C -0.248 175.606 175.800 0.091 0.000 1.113 56 F CA -0.916 56.986 58.000 -0.163 0.000 0.951 56 F CB 0.877 39.696 39.000 -0.301 0.000 1.344 56 F HN 0.404 nan 8.300 nan 0.000 0.462 57 S N 0.188 116.087 115.700 0.332 0.000 2.719 57 S HA 0.323 4.792 4.470 -0.001 0.000 0.285 57 S C 0.925 175.524 174.600 -0.003 0.000 1.137 57 S CA -0.796 57.505 58.200 0.169 0.000 1.012 57 S CB 1.425 64.700 63.200 0.126 0.000 1.134 57 S HN 0.788 nan 8.310 nan 0.000 0.544 58 K N 0.817 121.156 120.400 -0.100 0.000 2.209 58 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 58 K C 0.769 177.144 176.600 -0.376 0.000 1.048 58 K CA 1.591 57.730 56.287 -0.247 0.000 0.940 58 K CB -0.192 32.209 32.500 -0.165 0.000 0.729 58 K HN 0.631 nan 8.250 nan 0.000 0.451 59 D N -1.797 118.484 120.400 -0.198 0.000 2.328 59 D HA -0.124 4.515 4.640 -0.001 0.000 0.226 59 D C -0.163 176.129 176.300 -0.013 0.000 1.066 59 D CA 0.067 53.996 54.000 -0.119 0.000 0.861 59 D CB -0.480 40.310 40.800 -0.016 0.000 0.912 59 D HN 0.435 nan 8.370 nan 0.000 0.521 60 W N 0.190 121.455 121.300 -0.059 0.000 1.628 60 W HA -0.287 4.372 4.660 -0.000 0.000 0.245 60 W C 0.417 176.741 176.519 -0.325 0.000 0.995 60 W CA 0.521 57.723 57.345 -0.237 0.000 0.424 60 W CB -2.358 26.912 29.460 -0.318 0.000 2.004 60 W HN 0.186 nan 8.180 nan 0.000 1.271 61 S N 0.867 116.571 115.700 0.007 0.000 2.564 61 S HA 0.523 4.993 4.470 -0.001 0.000 0.278 61 S C -0.153 174.311 174.600 -0.226 0.000 1.333 61 S CA -0.544 57.615 58.200 -0.070 0.000 1.048 61 S CB 0.709 63.922 63.200 0.022 0.000 0.900 61 S HN 0.062 nan 8.310 nan 0.000 0.505 62 F N 1.856 121.609 119.950 -0.329 0.000 2.382 62 F HA 0.519 5.046 4.527 -0.000 0.000 0.331 62 F C 0.297 175.773 175.800 -0.540 0.000 1.121 62 F CA -0.615 57.034 58.000 -0.585 0.000 1.183 62 F CB 0.647 38.998 39.000 -1.081 0.000 1.207 62 F HN 0.740 nan 8.300 nan 0.000 0.555 63 Y N -0.196 120.097 120.300 -0.011 0.000 2.492 63 Y HA 0.835 5.385 4.550 -0.000 0.000 0.346 63 Y C -1.940 174.114 175.900 0.256 0.000 0.997 63 Y CA -1.762 56.397 58.100 0.098 0.000 1.025 63 Y CB 1.171 39.673 38.460 0.069 0.000 1.263 63 Y HN 0.455 nan 8.280 nan 0.000 0.454 64 L N 3.955 125.456 121.223 0.464 0.000 2.445 64 L HA 0.497 4.837 4.340 -0.001 0.000 0.262 64 L C -1.631 175.534 176.870 0.491 0.000 0.974 64 L CA -1.077 54.008 54.840 0.408 0.000 0.822 64 L CB 2.567 44.853 42.059 0.378 0.000 1.339 64 L HN 0.742 nan 8.230 nan 0.000 0.409 65 L N 2.642 124.148 121.223 0.470 0.000 2.287 65 L HA 0.499 4.839 4.340 -0.001 0.000 0.287 65 L C -1.318 175.783 176.870 0.384 0.000 1.022 65 L CA 0.128 55.272 54.840 0.506 0.000 0.814 65 L CB 0.784 43.094 42.059 0.418 0.000 1.217 65 L HN 0.289 nan 8.230 nan 0.000 0.420 66 Y N 5.508 125.975 120.300 0.279 0.000 2.342 66 Y HA 0.598 5.147 4.550 -0.001 0.000 0.334 66 Y C -0.618 175.388 175.900 0.176 0.000 1.067 66 Y CA -0.216 57.984 58.100 0.168 0.000 1.128 66 Y CB 1.453 39.949 38.460 0.060 0.000 1.200 66 Y HN 0.626 nan 8.280 nan 0.000 0.464 67 Y N -0.688 119.690 120.300 0.130 0.000 2.609 67 Y HA 0.758 5.308 4.550 -0.001 0.000 0.336 67 Y C -1.049 174.914 175.900 0.105 0.000 1.129 67 Y CA -1.180 56.962 58.100 0.071 0.000 1.040 67 Y CB 1.881 40.377 38.460 0.061 0.000 1.310 67 Y HN 0.503 nan 8.280 nan 0.000 0.460 68 T N 0.834 115.519 114.554 0.217 0.000 2.932 68 T HA 0.255 4.605 4.350 -0.001 0.000 0.318 68 T C -1.697 173.008 174.700 0.008 0.000 1.265 68 T CA -0.656 61.502 62.100 0.096 0.000 1.036 68 T CB 1.727 70.571 68.868 -0.041 0.000 1.209 68 T HN 0.892 nan 8.240 nan 0.000 0.484 69 E N 2.729 122.807 120.200 -0.202 0.000 2.360 69 E HA 0.551 4.901 4.350 -0.001 0.000 0.269 69 E C -0.738 175.789 176.600 -0.123 0.000 1.022 69 E CA -0.331 55.737 56.400 -0.553 0.000 0.887 69 E CB 0.399 29.788 29.700 -0.519 0.000 0.990 69 E HN 0.493 nan 8.360 nan 0.000 0.426 70 F N 0.056 119.764 119.950 -0.404 0.000 2.713 70 F HA 0.501 5.028 4.527 -0.001 0.000 0.311 70 F C -1.405 174.264 175.800 -0.218 0.000 1.141 70 F CA -0.981 56.851 58.000 -0.281 0.000 0.939 70 F CB 1.722 40.488 39.000 -0.391 0.000 1.325 70 F HN 0.092 nan 8.300 nan 0.000 0.453 71 T N 3.586 117.883 114.554 -0.429 0.000 2.864 71 T HA 0.384 4.734 4.350 -0.001 0.000 0.310 71 T C -2.808 171.667 174.700 -0.375 0.000 1.040 71 T CA -1.264 60.553 62.100 -0.473 0.000 0.977 71 T CB 1.184 69.940 68.868 -0.186 0.000 0.976 71 T HN 0.381 nan 8.240 nan 0.000 0.459 72 P HA 0.195 nan 4.420 nan 0.000 0.268 72 P C -0.246 177.120 177.300 0.111 0.000 1.204 72 P CA -0.138 62.960 63.100 -0.003 0.000 0.768 72 P CB 0.521 32.292 31.700 0.119 0.000 0.842 73 T N -2.031 112.662 114.554 0.232 0.000 2.907 73 T HA 0.193 4.542 4.350 -0.001 0.000 0.292 73 T C 1.047 175.840 174.700 0.156 0.000 1.043 73 T CA -0.808 61.381 62.100 0.148 0.000 1.003 73 T CB 1.884 70.823 68.868 0.118 0.000 1.084 73 T HN 0.460 nan 8.240 nan 0.000 0.483 74 E N 0.865 121.122 120.200 0.096 0.000 2.187 74 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 74 E C 1.263 177.907 176.600 0.072 0.000 1.004 74 E CA 1.394 57.838 56.400 0.072 0.000 0.813 74 E CB 0.061 29.787 29.700 0.043 0.000 0.736 74 E HN 0.652 nan 8.360 nan 0.000 0.468 75 K N -0.098 120.347 120.400 0.076 0.000 2.370 75 K HA 0.062 4.382 4.320 -0.001 0.000 0.194 75 K C -0.058 176.577 176.600 0.058 0.000 1.070 75 K CA -0.205 56.114 56.287 0.054 0.000 0.998 75 K CB 0.490 33.010 32.500 0.033 0.000 0.911 75 K HN 0.019 nan 8.250 nan 0.000 0.533 76 D N 2.768 123.225 120.400 0.096 0.000 2.424 76 D HA 0.023 4.663 4.640 -0.001 0.000 0.244 76 D C -0.031 176.287 176.300 0.030 0.000 1.134 76 D CA 0.734 54.754 54.000 0.034 0.000 0.881 76 D CB 0.791 41.651 40.800 0.099 0.000 1.191 76 D HN -0.039 nan 8.370 nan 0.000 0.445 77 E N 1.886 121.997 120.200 -0.149 0.000 2.166 77 E HA 0.318 4.668 4.350 -0.001 0.000 0.275 77 E C -0.668 175.775 176.600 -0.262 0.000 0.941 77 E CA -0.560 55.805 56.400 -0.058 0.000 0.784 77 E CB 1.308 30.990 29.700 -0.029 0.000 1.115 77 E HN 0.346 nan 8.360 nan 0.000 0.399 78 Y N 0.032 120.485 120.300 0.255 0.000 2.536 78 Y HA 0.680 5.230 4.550 -0.001 0.000 0.347 78 Y C 0.202 176.199 175.900 0.161 0.000 1.000 78 Y CA -0.771 57.430 58.100 0.168 0.000 1.051 78 Y CB 2.283 40.798 38.460 0.092 0.000 1.259 78 Y HN 0.607 nan 8.280 nan 0.000 0.468 79 A N 0.395 123.345 122.820 0.216 0.000 2.588 79 A HA 0.697 5.017 4.320 -0.001 0.000 0.290 79 A C -1.904 175.720 177.584 0.068 0.000 1.136 79 A CA -0.750 51.374 52.037 0.144 0.000 0.681 79 A CB 1.151 20.208 19.000 0.095 0.000 1.282 79 A HN 0.830 nan 8.150 nan 0.000 0.421 80 c N 0.528 119.155 118.600 0.044 0.000 2.408 80 c HA 0.825 5.395 4.570 -0.001 0.000 0.321 80 c C 0.004 174.077 174.090 -0.028 0.000 1.245 80 c CA -0.470 55.853 56.329 -0.011 0.000 1.523 80 c CB 0.405 42.909 42.510 -0.009 0.000 2.178 80 c HN 0.886 nan 8.230 nan 0.000 0.488 81 R N 4.606 125.067 120.500 -0.064 0.000 2.338 81 R HA 0.776 5.116 4.340 -0.001 0.000 0.317 81 R C -1.685 174.545 176.300 -0.117 0.000 0.968 81 R CA -0.303 55.756 56.100 -0.068 0.000 0.849 81 R CB 1.238 31.504 30.300 -0.056 0.000 1.128 81 R HN 0.651 nan 8.270 nan 0.000 0.448 82 V N 4.342 124.194 119.914 -0.103 0.000 2.588 82 V HA 0.375 4.495 4.120 -0.001 0.000 0.304 82 V C -0.832 175.207 176.094 -0.093 0.000 1.042 82 V CA -0.957 61.259 62.300 -0.140 0.000 0.877 82 V CB 1.891 33.623 31.823 -0.152 0.000 0.996 82 V HN 0.759 nan 8.190 nan 0.000 0.425 83 N N 2.504 121.146 118.700 -0.096 0.000 2.269 83 N HA 0.574 5.314 4.740 -0.001 0.000 0.304 83 N C -1.262 174.249 175.510 0.001 0.000 1.072 83 N CA -0.418 52.606 53.050 -0.044 0.000 0.802 83 N CB 1.597 40.054 38.487 -0.051 0.000 1.348 83 N HN 0.900 nan 8.380 nan 0.000 0.484 84 H N 1.779 120.796 119.070 -0.088 0.000 3.042 84 H HA 0.163 4.718 4.556 -0.000 0.000 0.346 84 H C -0.037 175.278 175.328 -0.022 0.000 1.294 84 H CA -0.497 55.508 56.048 -0.071 0.000 1.141 84 H CB 1.568 31.278 29.762 -0.087 0.000 1.872 84 H HN 0.285 nan 8.280 nan 0.000 0.541 85 V N 2.841 122.467 119.914 -0.480 0.000 2.469 85 V HA -0.217 3.902 4.120 -0.001 0.000 0.251 85 V C 2.088 178.172 176.094 -0.017 0.000 1.064 85 V CA 3.154 65.323 62.300 -0.219 0.000 1.066 85 V CB -0.650 31.024 31.823 -0.249 0.000 0.667 85 V HN 0.901 nan 8.190 nan 0.000 0.461 86 T N -1.875 112.781 114.554 0.170 0.000 3.118 86 T HA 0.137 4.486 4.350 -0.001 0.000 0.260 86 T C 0.578 175.359 174.700 0.134 0.000 1.139 86 T CA 0.269 62.491 62.100 0.204 0.000 1.085 86 T CB -0.485 68.569 68.868 0.309 0.000 0.934 86 T HN 0.386 nan 8.240 nan 0.000 0.518 87 L N 2.456 123.749 121.223 0.116 0.000 2.272 87 L HA 0.383 4.723 4.340 -0.001 0.000 0.289 87 L C 1.512 178.402 176.870 0.034 0.000 1.032 87 L CA -0.705 54.175 54.840 0.066 0.000 0.810 87 L CB 1.651 43.745 42.059 0.059 0.000 1.205 87 L HN 0.188 nan 8.230 nan 0.000 0.422 88 S N 1.747 117.463 115.700 0.026 0.000 2.453 88 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 88 S C 0.420 175.025 174.600 0.007 0.000 1.005 88 S CA 0.198 58.407 58.200 0.014 0.000 0.949 88 S CB -0.165 63.043 63.200 0.014 0.000 0.774 88 S HN 0.759 nan 8.310 nan 0.000 0.510 89 Q N -0.585 119.220 119.800 0.008 0.000 2.435 89 Q HA 0.616 4.956 4.340 -0.001 0.000 0.282 89 Q C -3.552 172.448 176.000 -0.000 0.000 1.020 89 Q CA -2.453 53.350 55.803 0.001 0.000 0.820 89 Q CB 0.693 29.432 28.738 0.001 0.000 1.436 89 Q HN -0.085 nan 8.270 nan 0.000 0.395 90 P HA 0.006 nan 4.420 nan 0.000 0.264 90 P C -1.198 176.094 177.300 -0.012 0.000 1.193 90 P CA 0.017 63.106 63.100 -0.017 0.000 0.763 90 P CB 0.488 32.172 31.700 -0.026 0.000 0.810 91 K N 3.927 124.318 120.400 -0.015 0.000 2.234 91 K HA 0.363 4.683 4.320 -0.001 0.000 0.282 91 K C -0.497 176.096 176.600 -0.011 0.000 1.039 91 K CA -0.433 55.850 56.287 -0.007 0.000 0.928 91 K CB 0.351 32.849 32.500 -0.003 0.000 1.039 91 K HN 0.425 nan 8.250 nan 0.000 0.470 92 I N 5.102 125.672 120.570 0.001 0.000 2.339 92 I HA 0.202 4.372 4.170 -0.001 0.000 0.290 92 I C -0.662 175.471 176.117 0.027 0.000 0.994 92 I CA -1.130 60.175 61.300 0.008 0.000 1.191 92 I CB 1.739 39.745 38.000 0.010 0.000 1.343 92 I HN 0.277 nan 8.210 nan 0.000 0.458 93 V N 6.890 126.829 119.914 0.040 0.000 2.384 93 V HA 0.288 4.407 4.120 -0.001 0.000 0.287 93 V C 0.166 176.322 176.094 0.103 0.000 1.020 93 V CA -0.924 61.418 62.300 0.069 0.000 0.850 93 V CB 1.515 33.387 31.823 0.081 0.000 0.987 93 V HN 0.657 nan 8.190 nan 0.000 0.436 94 K N 3.294 123.760 120.400 0.110 0.000 2.270 94 K HA 0.187 4.506 4.320 -0.001 0.000 0.276 94 K C -0.486 176.255 176.600 0.234 0.000 1.023 94 K CA -0.454 55.924 56.287 0.151 0.000 0.955 94 K CB 1.032 33.594 32.500 0.103 0.000 0.975 94 K HN 0.688 nan 8.250 nan 0.000 0.471 95 W N 4.825 126.181 121.300 0.093 0.000 2.529 95 W HA -0.015 4.645 4.660 -0.001 0.000 0.319 95 W C -0.345 176.243 176.519 0.116 0.000 1.362 95 W CA -0.324 57.087 57.345 0.110 0.000 1.348 95 W CB 0.070 29.604 29.460 0.124 0.000 1.403 95 W HN 0.443 nan 8.180 nan 0.000 0.519 96 D N 6.171 126.502 120.400 -0.116 0.000 2.453 96 D HA 0.008 4.647 4.640 -0.001 0.000 0.223 96 D C 1.583 177.501 176.300 -0.637 0.000 1.183 96 D CA -0.282 53.545 54.000 -0.288 0.000 0.933 96 D CB 0.469 41.216 40.800 -0.088 0.000 1.038 96 D HN 0.631 nan 8.370 nan 0.000 0.513 97 R N 2.255 122.067 120.500 -1.148 0.000 2.397 97 R HA -0.092 4.248 4.340 -0.001 0.000 0.213 97 R C 0.064 176.096 176.300 -0.448 0.000 1.102 97 R CA 0.690 55.925 56.100 -1.441 0.000 1.040 97 R CB -0.097 29.297 30.300 -1.509 0.000 0.844 97 R HN 0.172 nan 8.270 nan 0.000 0.478 98 D N 0.310 120.542 120.400 -0.281 0.000 1.889 98 D HA 0.095 4.735 4.640 -0.001 0.000 0.278 98 D C 0.445 176.738 176.300 -0.012 0.000 1.077 98 D CA 0.689 54.628 54.000 -0.100 0.000 0.968 98 D CB 0.131 40.884 40.800 -0.078 0.000 1.201 98 D HN 0.052 nan 8.370 nan 0.000 0.448 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411