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 2vll_1_B 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 0.000 176.303 176.300 0.006 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 I N 2.099 122.658 120.570 -0.017 0.000 2.752 1 I HA 0.040 4.098 4.170 -0.187 0.000 0.289 1 I C -0.331 175.826 176.117 0.066 0.000 1.197 1 I CA 0.921 62.211 61.300 -0.017 0.000 1.432 1 I CB 0.458 38.385 38.000 -0.122 0.000 1.359 1 I HN 0.536 nan 8.210 nan 0.000 0.571 2 Q N 7.148 127.009 119.800 0.102 0.000 2.285 2 Q HA 0.542 4.770 4.340 -0.187 0.000 0.269 2 Q C -1.222 174.898 176.000 0.200 0.000 1.030 2 Q CA -0.867 55.053 55.803 0.196 0.000 0.788 2 Q CB 2.602 31.433 28.738 0.157 0.000 1.266 2 Q HN 0.549 nan 8.270 nan 0.000 0.438 3 R N 0.987 121.657 120.500 0.283 0.000 2.621 3 R HA 0.518 4.746 4.340 -0.187 0.000 0.292 3 R C -0.778 175.641 176.300 0.197 0.000 0.969 3 R CA -0.682 55.543 56.100 0.208 0.000 0.887 3 R CB 2.018 32.433 30.300 0.191 0.000 1.180 3 R HN 0.425 nan 8.270 nan 0.000 0.450 4 T N 4.304 118.931 114.554 0.122 0.000 2.897 4 T HA 0.233 4.471 4.350 -0.187 0.000 0.294 4 T C -2.124 172.582 174.700 0.011 0.000 1.004 4 T CA -1.341 60.788 62.100 0.048 0.000 1.106 4 T CB 0.879 69.784 68.868 0.062 0.000 0.949 4 T HN 0.340 nan 8.240 nan 0.000 0.520 5 P HA 0.198 nan 4.420 nan 0.000 0.271 5 P C -0.456 176.845 177.300 0.001 0.000 1.216 5 P CA -0.414 62.664 63.100 -0.036 0.000 0.771 5 P CB 0.676 32.189 31.700 -0.311 0.000 0.864 6 K N 2.876 123.305 120.400 0.050 0.000 2.237 6 K HA 0.460 4.668 4.320 -0.187 0.000 0.270 6 K C 0.102 176.719 176.600 0.028 0.000 1.015 6 K CA -0.348 55.964 56.287 0.042 0.000 0.949 6 K CB 0.486 33.020 32.500 0.058 0.000 0.976 6 K HN 0.458 nan 8.250 nan 0.000 0.472 7 I N 2.447 123.049 120.570 0.054 0.000 2.478 7 I HA 0.182 4.240 4.170 -0.187 0.000 0.287 7 I C -0.698 175.511 176.117 0.154 0.000 1.042 7 I CA -0.664 60.682 61.300 0.077 0.000 1.067 7 I CB 1.928 39.951 38.000 0.038 0.000 1.233 7 I HN 0.417 nan 8.210 nan 0.000 0.431 8 Q N 5.361 125.320 119.800 0.264 0.000 2.337 8 Q HA 0.654 4.882 4.340 -0.187 0.000 0.270 8 Q C -1.358 174.931 176.000 0.482 0.000 1.043 8 Q CA -0.862 55.158 55.803 0.362 0.000 0.794 8 Q CB 3.638 32.602 28.738 0.377 0.000 1.281 8 Q HN 0.399 nan 8.270 nan 0.000 0.446 9 V N 3.521 123.696 119.914 0.435 0.000 2.448 9 V HA 0.646 4.654 4.120 -0.187 0.000 0.295 9 V C -1.055 175.354 176.094 0.525 0.000 1.025 9 V CA -0.722 61.772 62.300 0.323 0.000 0.859 9 V CB 0.497 32.459 31.823 0.232 0.000 0.988 9 V HN 0.768 nan 8.190 nan 0.000 0.431 10 Y N 1.446 121.835 120.300 0.148 0.000 2.702 10 Y HA 0.731 5.155 4.550 -0.210 0.000 0.336 10 Y C -0.371 175.538 175.900 0.015 0.000 1.203 10 Y CA -1.246 56.997 58.100 0.238 0.000 1.072 10 Y CB 0.875 39.461 38.460 0.210 0.000 1.327 10 Y HN 0.575 nan 8.280 nan 0.000 0.456 11 S N 1.075 116.967 115.700 0.320 0.000 2.617 11 S HA 0.442 4.800 4.470 -0.187 0.000 0.283 11 S C 0.791 175.536 174.600 0.242 0.000 1.189 11 S CA -0.477 57.829 58.200 0.177 0.000 1.036 11 S CB 2.145 65.568 63.200 0.372 0.000 1.014 11 S HN 1.038 nan 8.310 nan 0.000 0.522 12 R N 0.840 121.427 120.500 0.144 0.000 2.073 12 R HA -0.051 4.177 4.340 -0.187 0.000 0.234 12 R C 0.242 176.447 176.300 -0.159 0.000 1.134 12 R CA 1.198 57.282 56.100 -0.026 0.000 0.952 12 R CB -0.181 30.046 30.300 -0.121 0.000 0.850 12 R HN 0.796 nan 8.270 nan 0.000 0.433 13 H N -0.538 118.640 119.070 0.180 0.000 2.676 13 H HA 0.330 4.778 4.556 -0.180 0.000 0.352 13 H C -2.313 173.118 175.328 0.171 0.000 1.193 13 H CA -2.599 53.534 56.048 0.141 0.000 1.243 13 H CB 1.162 30.988 29.762 0.107 0.000 1.751 13 H HN 0.022 nan 8.280 nan 0.000 0.567 14 P HA -0.009 nan 4.420 nan 0.000 0.262 14 P C -0.625 176.811 177.300 0.226 0.000 1.182 14 P CA 0.080 63.312 63.100 0.220 0.000 0.761 14 P CB 0.232 32.022 31.700 0.149 0.000 0.795 15 A N 4.077 127.069 122.820 0.287 0.000 2.524 15 A HA 0.132 4.340 4.320 -0.187 0.000 0.250 15 A C 0.152 177.824 177.584 0.147 0.000 1.078 15 A CA 0.270 52.477 52.037 0.283 0.000 0.761 15 A CB -0.335 18.978 19.000 0.521 0.000 1.012 15 A HN 0.546 nan 8.150 nan 0.000 0.500 16 E N 2.710 122.955 120.200 0.076 0.000 2.241 16 E HA 0.185 4.423 4.350 -0.187 0.000 0.263 16 E C -1.050 175.553 176.600 0.006 0.000 0.882 16 E CA -1.087 55.336 56.400 0.038 0.000 0.769 16 E CB 1.292 31.003 29.700 0.017 0.000 1.185 16 E HN 0.700 nan 8.360 nan 0.000 0.415 17 N N 1.151 119.864 118.700 0.022 0.000 2.412 17 N HA 0.051 4.679 4.740 -0.187 0.000 0.254 17 N C 1.107 176.606 175.510 -0.017 0.000 1.232 17 N CA 1.421 54.478 53.050 0.012 0.000 0.880 17 N CB 0.908 39.414 38.487 0.032 0.000 1.076 17 N HN 0.931 nan 8.380 nan 0.000 0.458 18 G N 0.922 109.700 108.800 -0.038 0.000 2.184 18 G HA2 -0.300 3.548 3.960 -0.187 0.000 0.264 18 G HA3 -0.300 3.548 3.960 -0.187 0.000 0.264 18 G C -0.168 174.691 174.900 -0.069 0.000 0.975 18 G CA 0.254 45.327 45.100 -0.045 0.000 0.642 18 G HN 0.564 nan 8.290 nan 0.000 0.536 19 K N 1.273 121.616 120.400 -0.094 0.000 2.244 19 K HA 0.538 4.746 4.320 -0.187 0.000 0.260 19 K C 0.611 177.114 176.600 -0.161 0.000 0.951 19 K CA 0.031 56.256 56.287 -0.103 0.000 0.826 19 K CB 1.805 34.260 32.500 -0.075 0.000 1.108 19 K HN 0.436 nan 8.250 nan 0.000 0.433 20 S N 2.703 118.318 115.700 -0.141 0.000 2.558 20 S HA 0.084 4.442 4.470 -0.187 0.000 0.288 20 S C 0.141 174.658 174.600 -0.138 0.000 1.318 20 S CA -0.223 57.879 58.200 -0.165 0.000 1.056 20 S CB 0.464 63.596 63.200 -0.113 0.000 0.853 20 S HN 0.718 nan 8.310 nan 0.000 0.505 21 N N 0.028 118.630 118.700 -0.164 0.000 3.277 21 N HA 0.532 5.160 4.740 -0.187 0.000 0.278 21 N C -2.165 173.414 175.510 0.116 0.000 1.544 21 N CA -0.734 52.355 53.050 0.064 0.000 0.869 21 N CB 1.030 39.477 38.487 -0.067 0.000 1.584 21 N HN 0.576 nan 8.380 nan 0.000 0.564 22 F N 0.794 120.905 119.950 0.268 0.000 2.520 22 F HA 0.518 4.940 4.527 -0.176 0.000 0.322 22 F C -0.023 175.795 175.800 0.029 0.000 1.103 22 F CA -0.748 57.368 58.000 0.195 0.000 0.926 22 F CB 1.536 40.574 39.000 0.063 0.000 1.154 22 F HN 0.223 nan 8.300 nan 0.000 0.453 23 L N 4.670 125.735 121.223 -0.264 0.000 2.275 23 L HA 0.513 4.741 4.340 -0.187 0.000 0.288 23 L C -0.889 175.741 176.870 -0.400 0.000 1.046 23 L CA -0.164 54.171 54.840 -0.842 0.000 0.805 23 L CB 0.262 41.339 42.059 -1.637 0.000 1.193 23 L HN 0.454 nan 8.230 nan 0.000 0.426 24 N N 3.609 122.015 118.700 -0.490 0.000 2.314 24 N HA 0.440 5.068 4.740 -0.187 0.000 0.304 24 N C -1.441 173.825 175.510 -0.407 0.000 1.073 24 N CA -0.346 52.436 53.050 -0.446 0.000 0.822 24 N CB 1.889 39.836 38.487 -0.900 0.000 1.280 24 N HN 0.640 nan 8.380 nan 0.000 0.489 25 c N 3.283 121.826 118.600 -0.095 0.000 2.344 25 c HA 0.447 4.905 4.570 -0.187 0.000 0.326 25 c C -1.090 173.167 174.090 0.279 0.000 1.201 25 c CA -0.755 55.607 56.329 0.056 0.000 1.410 25 c CB -1.138 41.391 42.510 0.032 0.000 2.070 25 c HN 0.671 nan 8.230 nan 0.000 0.445 26 Y N 6.675 127.112 120.300 0.229 0.000 2.335 26 Y HA 0.590 4.941 4.550 -0.331 0.000 0.339 26 Y C -0.112 175.954 175.900 0.277 0.000 0.987 26 Y CA -0.652 57.638 58.100 0.317 0.000 1.140 26 Y CB 1.310 40.025 38.460 0.425 0.000 1.173 26 Y HN 0.678 nan 8.280 nan 0.000 0.486 27 V N 3.681 123.573 119.914 -0.036 0.000 2.459 27 V HA 0.925 4.933 4.120 -0.187 0.000 0.295 27 V C -0.506 175.571 176.094 -0.027 0.000 1.029 27 V CA -0.328 61.933 62.300 -0.064 0.000 0.874 27 V CB 0.794 32.550 31.823 -0.112 0.000 0.985 27 V HN 0.844 nan 8.190 nan 0.000 0.438 28 S N 1.849 117.573 115.700 0.040 0.000 2.607 28 S HA 0.849 5.207 4.470 -0.187 0.000 0.273 28 S C 0.580 175.309 174.600 0.215 0.000 1.148 28 S CA 0.011 58.262 58.200 0.084 0.000 0.833 28 S CB 1.303 64.367 63.200 -0.227 0.000 1.130 28 S HN 2.632 nan 8.310 nan 0.000 0.470 29 G N 0.353 109.229 108.800 0.126 0.000 2.143 29 G HA2 -0.184 3.663 3.960 -0.187 0.000 0.248 29 G HA3 -0.184 3.663 3.960 -0.187 0.000 0.248 29 G C -0.233 174.755 174.900 0.147 0.000 0.991 29 G CA 0.586 45.749 45.100 0.106 0.000 0.689 29 G HN 1.666 nan 8.290 nan 0.000 0.522 30 F N -0.740 119.263 119.950 0.089 0.000 2.440 30 F HA 0.921 5.333 4.527 -0.193 0.000 0.328 30 F C 0.083 176.057 175.800 0.290 0.000 1.070 30 F CA -1.958 56.067 58.000 0.041 0.000 1.011 30 F CB 1.423 40.266 39.000 -0.262 0.000 1.226 30 F HN 0.174 nan 8.300 nan 0.000 0.491 31 H N 0.977 120.294 119.070 0.412 0.000 3.123 31 H HA 0.323 4.766 4.556 -0.187 0.000 0.346 31 H C -3.003 172.622 175.328 0.496 0.000 1.138 31 H CA -1.476 54.845 56.048 0.455 0.000 1.273 31 H CB 3.043 32.939 29.762 0.222 0.000 1.926 31 H HN 0.448 nan 8.280 nan 0.000 0.524 32 P HA 0.044 nan 4.420 nan 0.000 0.286 32 P C 0.683 178.113 177.300 0.218 0.000 1.293 32 P CA -0.078 63.174 63.100 0.254 0.000 0.770 32 P CB 0.762 32.555 31.700 0.156 0.000 1.206 33 S N -2.758 112.810 115.700 -0.220 0.000 2.496 33 S HA -0.001 4.357 4.470 -0.187 0.000 0.224 33 S C 0.452 175.047 174.600 -0.007 0.000 0.996 33 S CA 0.161 58.082 58.200 -0.464 0.000 0.927 33 S CB -0.849 61.594 63.200 -1.261 0.000 0.774 33 S HN 0.282 nan 8.310 nan 0.000 0.524 34 D N 1.827 122.221 120.400 -0.011 0.000 2.401 34 D HA 0.427 4.955 4.640 -0.187 0.000 0.254 34 D C -0.506 175.811 176.300 0.029 0.000 1.192 34 D CA 0.465 54.451 54.000 -0.023 0.000 0.885 34 D CB 0.746 41.508 40.800 -0.064 0.000 1.147 34 D HN 0.419 nan 8.370 nan 0.000 0.478 35 I N 1.072 121.630 120.570 -0.020 0.000 2.827 35 I HA 0.194 4.252 4.170 -0.187 0.000 0.298 35 I C -1.182 174.855 176.117 -0.132 0.000 1.235 35 I CA -0.740 60.506 61.300 -0.090 0.000 1.021 35 I CB 2.040 39.836 38.000 -0.339 0.000 1.259 35 I HN 0.106 nan 8.210 nan 0.000 0.427 36 E N 5.642 125.743 120.200 -0.165 0.000 2.176 36 E HA 0.596 4.834 4.350 -0.187 0.000 0.267 36 E C -1.522 174.897 176.600 -0.301 0.000 0.893 36 E CA -0.715 55.575 56.400 -0.184 0.000 0.761 36 E CB 2.708 32.335 29.700 -0.121 0.000 1.133 36 E HN 0.243 nan 8.360 nan 0.000 0.409 37 V N 3.337 122.973 119.914 -0.464 0.000 2.577 37 V HA 0.316 4.324 4.120 -0.187 0.000 0.303 37 V C -0.822 174.999 176.094 -0.455 0.000 1.042 37 V CA -0.920 60.999 62.300 -0.636 0.000 0.872 37 V CB 1.925 32.935 31.823 -1.356 0.000 0.998 37 V HN 0.673 nan 8.190 nan 0.000 0.423 38 D N 3.984 124.225 120.400 -0.264 0.000 2.457 38 D HA 0.610 5.138 4.640 -0.187 0.000 0.240 38 D C -0.687 175.548 176.300 -0.108 0.000 1.041 38 D CA -0.341 53.572 54.000 -0.145 0.000 0.861 38 D CB 2.998 43.744 40.800 -0.090 0.000 1.394 38 D HN 0.297 nan 8.370 nan 0.000 0.473 39 L N 1.635 122.821 121.223 -0.061 0.000 2.309 39 L HA 0.482 4.710 4.340 -0.187 0.000 0.282 39 L C -0.338 176.531 176.870 -0.002 0.000 1.036 39 L CA -0.709 54.109 54.840 -0.037 0.000 0.806 39 L CB 1.058 43.085 42.059 -0.053 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.627 124.865 121.223 0.026 0.000 2.346 40 L HA 0.553 4.781 4.340 -0.187 0.000 0.276 40 L C -0.366 176.520 176.870 0.027 0.000 1.006 40 L CA -0.654 54.198 54.840 0.020 0.000 0.817 40 L CB 2.003 44.062 42.059 -0.000 0.000 1.272 40 L HN 0.503 nan 8.230 nan 0.000 0.421 41 K N 3.261 123.635 120.400 -0.045 0.000 2.339 41 K HA 0.285 4.493 4.320 -0.187 0.000 0.264 41 K C -0.314 176.166 176.600 -0.201 0.000 0.986 41 K CA -0.491 55.641 56.287 -0.258 0.000 0.866 41 K CB 0.705 33.127 32.500 -0.129 0.000 1.103 41 K HN 0.667 nan 8.250 nan 0.000 0.441 42 N N 3.381 121.935 118.700 -0.244 0.000 2.716 42 N HA -0.240 4.388 4.740 -0.187 0.000 0.250 42 N C 0.566 176.034 175.510 -0.070 0.000 1.033 42 N CA 1.460 54.433 53.050 -0.128 0.000 0.727 42 N CB -1.213 37.210 38.487 -0.106 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -2.633 106.133 108.800 -0.057 0.000 2.225 43 G HA2 -0.269 3.579 3.960 -0.187 0.000 0.254 43 G HA3 -0.269 3.579 3.960 -0.187 0.000 0.254 43 G C 0.037 174.921 174.900 -0.027 0.000 0.988 43 G CA 1.239 46.321 45.100 -0.031 0.000 0.625 43 G HN 1.046 nan 8.290 nan 0.000 0.527 44 E N 0.424 120.605 120.200 -0.032 0.000 2.204 44 E HA 0.774 5.012 4.350 -0.187 0.000 0.276 44 E C 0.245 176.836 176.600 -0.015 0.000 0.974 44 E CA -0.164 56.224 56.400 -0.021 0.000 0.815 44 E CB 0.745 nan 29.700 nan 0.000 1.119 44 E HN 0.748 nan 8.360 nan 0.000 0.393 45 R N 1.556 122.049 120.500 -0.012 0.000 2.522 45 R HA 0.218 4.446 4.340 -0.187 0.000 0.284 45 R C -0.294 176.007 176.300 0.001 0.000 1.032 45 R CA -0.100 55.995 56.100 -0.009 0.000 1.049 45 R CB -0.072 30.221 30.300 -0.013 0.000 0.956 45 R HN 0.653 nan 8.270 nan 0.000 0.422 46 I N 4.108 124.684 120.570 0.009 0.000 2.416 46 I HA 0.078 4.136 4.170 -0.187 0.000 0.288 46 I C 1.691 177.812 176.117 0.008 0.000 1.051 46 I CA 0.311 61.622 61.300 0.018 0.000 1.375 46 I CB 1.620 39.638 38.000 0.030 0.000 1.407 46 I HN 0.867 nan 8.210 nan 0.000 0.516 47 E N 5.985 126.190 120.200 0.008 0.000 2.112 47 E HA -0.076 4.162 4.350 -0.187 0.000 0.190 47 E C 1.362 177.962 176.600 0.000 0.000 0.979 47 E CA 0.846 57.249 56.400 0.004 0.000 0.814 47 E CB 0.134 nan 29.700 nan 0.000 0.762 47 E HN 0.464 nan 8.360 nan 0.000 0.460 48 K N 1.285 121.683 120.400 -0.003 0.000 2.333 48 K HA 0.344 4.552 4.320 -0.187 0.000 0.241 48 K C -1.342 175.239 176.600 -0.033 0.000 1.193 48 K CA -0.139 56.139 56.287 -0.014 0.000 1.142 48 K CB -0.131 32.364 32.500 -0.008 0.000 1.731 48 K HN 0.194 nan 8.250 nan 0.000 0.344 49 V N 2.894 122.786 119.914 -0.038 0.000 2.409 49 V HA 0.304 4.312 4.120 -0.187 0.000 0.291 49 V C 0.048 176.056 176.094 -0.143 0.000 1.020 49 V CA -0.843 61.418 62.300 -0.066 0.000 0.848 49 V CB 1.782 33.617 31.823 0.020 0.000 0.990 49 V HN 0.468 nan 8.190 nan 0.000 0.430 50 E N 2.790 122.739 120.200 -0.418 0.000 2.239 50 E HA 0.710 4.948 4.350 -0.187 0.000 0.261 50 E C -1.140 175.034 176.600 -0.710 0.000 1.016 50 E CA -0.763 55.273 56.400 -0.607 0.000 0.882 50 E CB 1.941 31.179 29.700 -0.770 0.000 1.190 50 E HN 0.964 nan 8.360 nan 0.000 0.415 51 H N -2.510 116.235 119.070 -0.542 0.000 2.980 51 H HA 0.446 4.883 4.556 -0.197 0.000 0.367 51 H C -0.759 174.497 175.328 -0.121 0.000 1.206 51 H CA -1.083 54.660 56.048 -0.509 0.000 1.126 51 H CB 0.827 29.892 29.762 -1.162 0.000 1.838 51 H HN 0.420 nan 8.280 nan 0.000 0.552 52 S N 0.525 116.332 115.700 0.177 0.000 2.608 52 S HA 0.116 4.474 4.470 -0.187 0.000 0.261 52 S C -0.292 174.410 174.600 0.171 0.000 1.314 52 S CA -0.730 57.573 58.200 0.172 0.000 0.992 52 S CB 0.387 63.708 63.200 0.201 0.000 0.935 52 S HN 0.679 nan 8.310 nan 0.000 0.564 53 D N 0.923 121.381 120.400 0.097 0.000 2.351 53 D HA 0.193 4.721 4.640 -0.187 0.000 0.251 53 D C 0.053 176.384 176.300 0.052 0.000 1.137 53 D CA -0.340 53.706 54.000 0.077 0.000 0.879 53 D CB 0.661 41.481 40.800 0.034 0.000 1.181 53 D HN 0.483 nan 8.370 nan 0.000 0.448 54 L N 2.352 123.608 121.223 0.055 0.000 2.628 54 L HA 0.004 4.232 4.340 -0.187 0.000 0.274 54 L C 0.235 177.094 176.870 -0.019 0.000 1.209 54 L CA 1.066 55.916 54.840 0.017 0.000 0.930 54 L CB 0.075 42.140 42.059 0.011 0.000 1.183 54 L HN 0.269 nan 8.230 nan 0.000 0.492 55 S N 3.850 119.427 115.700 -0.206 0.000 2.732 55 S HA 0.900 5.258 4.470 -0.187 0.000 0.293 55 S C -1.084 173.281 174.600 -0.391 0.000 1.159 55 S CA -0.458 57.513 58.200 -0.382 0.000 0.847 55 S CB 0.954 63.831 63.200 -0.537 0.000 1.169 55 S HN 0.531 nan 8.310 nan 0.000 0.501 56 F N -0.812 118.962 119.950 -0.294 0.000 2.662 56 F HA 0.814 5.239 4.527 -0.170 0.000 0.312 56 F C -0.300 175.550 175.800 0.083 0.000 1.113 56 F CA -0.953 56.941 58.000 -0.177 0.000 0.951 56 F CB 0.865 39.654 39.000 -0.352 0.000 1.344 56 F HN 0.380 nan 8.300 nan 0.000 0.462 57 S N -0.232 115.673 115.700 0.341 0.000 2.707 57 S HA 0.494 4.852 4.470 -0.187 0.000 0.276 57 S C 1.299 175.908 174.600 0.016 0.000 1.179 57 S CA -0.136 58.169 58.200 0.176 0.000 0.992 57 S CB 1.373 64.650 63.200 0.128 0.000 1.030 57 S HN 0.993 nan 8.310 nan 0.000 0.554 58 K N 0.970 121.310 120.400 -0.099 0.000 2.218 58 K HA -0.173 4.035 4.320 -0.187 0.000 0.205 58 K C 1.060 177.406 176.600 -0.424 0.000 1.046 58 K CA 2.034 58.166 56.287 -0.259 0.000 0.933 58 K CB -1.131 nan 32.500 nan 0.000 0.728 58 K HN 0.823 nan 8.250 nan 0.000 0.454 59 D N -3.311 116.945 120.400 -0.240 0.000 2.328 59 D HA -0.036 4.492 4.640 -0.187 0.000 0.226 59 D C 0.287 176.549 176.300 -0.063 0.000 1.066 59 D CA 0.065 53.959 54.000 -0.177 0.000 0.861 59 D CB -0.584 40.191 40.800 -0.041 0.000 0.912 59 D HN 0.706 nan 8.370 nan 0.000 0.521 60 W N 0.143 121.407 121.300 -0.059 0.000 1.440 60 W HA -0.279 4.270 4.660 -0.184 0.000 0.242 60 W C 0.401 176.698 176.519 -0.370 0.000 0.991 60 W CA 0.439 57.621 57.345 -0.272 0.000 0.407 60 W CB -2.319 26.940 29.460 -0.335 0.000 1.999 60 W HN 0.181 nan 8.180 nan 0.000 1.219 61 S N 0.756 116.455 115.700 -0.002 0.000 2.580 61 S HA 0.578 4.936 4.470 -0.187 0.000 0.274 61 S C -0.205 174.235 174.600 -0.266 0.000 1.329 61 S CA -0.569 57.579 58.200 -0.086 0.000 1.036 61 S CB 0.839 64.051 63.200 0.021 0.000 0.919 61 S HN 0.058 nan 8.310 nan 0.000 0.515 62 F N 1.622 121.357 119.950 -0.360 0.000 2.370 62 F HA 0.545 4.946 4.527 -0.209 0.000 0.324 62 F C 0.250 175.712 175.800 -0.564 0.000 1.116 62 F CA -0.608 57.035 58.000 -0.596 0.000 1.123 62 F CB 0.764 39.113 39.000 -1.084 0.000 1.238 62 F HN 0.746 nan 8.300 nan 0.000 0.536 63 Y N -0.289 120.005 120.300 -0.009 0.000 2.534 63 Y HA 0.832 5.483 4.550 0.167 0.000 0.345 63 Y C -2.000 174.066 175.900 0.276 0.000 1.031 63 Y CA -1.705 56.459 58.100 0.107 0.000 1.022 63 Y CB 1.200 39.715 38.460 0.093 0.000 1.292 63 Y HN 0.441 nan 8.280 nan 0.000 0.459 64 L N 3.819 125.339 121.223 0.495 0.000 2.445 64 L HA 0.514 4.742 4.340 -0.187 0.000 0.262 64 L C -1.599 175.592 176.870 0.534 0.000 0.974 64 L CA -1.084 54.011 54.840 0.424 0.000 0.822 64 L CB 2.550 44.821 42.059 0.352 0.000 1.339 64 L HN 0.733 nan 8.230 nan 0.000 0.409 65 L N 2.499 124.008 121.223 0.477 0.000 2.280 65 L HA 0.515 4.743 4.340 -0.187 0.000 0.287 65 L C -1.238 175.829 176.870 0.330 0.000 1.023 65 L CA 0.082 55.217 54.840 0.491 0.000 0.819 65 L CB 0.725 43.013 42.059 0.381 0.000 1.212 65 L HN 0.257 nan 8.230 nan 0.000 0.420 66 Y N 5.470 125.938 120.300 0.280 0.000 2.334 66 Y HA 0.601 5.039 4.550 -0.187 0.000 0.328 66 Y C -0.518 175.482 175.900 0.166 0.000 1.130 66 Y CA -0.073 58.125 58.100 0.162 0.000 1.163 66 Y CB 1.309 39.800 38.460 0.052 0.000 1.207 66 Y HN 0.594 nan 8.280 nan 0.000 0.471 67 Y N -1.075 119.305 120.300 0.135 0.000 2.624 67 Y HA 0.741 5.175 4.550 -0.192 0.000 0.334 67 Y C -1.071 174.897 175.900 0.112 0.000 1.155 67 Y CA -1.238 56.907 58.100 0.075 0.000 1.046 67 Y CB 1.745 40.246 38.460 0.068 0.000 1.316 67 Y HN 0.523 nan 8.280 nan 0.000 0.457 68 T N 1.078 115.770 114.554 0.230 0.000 2.932 68 T HA 0.271 4.509 4.350 -0.187 0.000 0.318 68 T C -1.537 173.147 174.700 -0.027 0.000 1.265 68 T CA -0.692 61.466 62.100 0.097 0.000 1.036 68 T CB 1.579 70.420 68.868 -0.045 0.000 1.209 68 T HN 0.801 nan 8.240 nan 0.000 0.484 69 E N 2.254 122.286 120.200 -0.279 0.000 2.384 69 E HA 0.444 4.682 4.350 -0.187 0.000 0.266 69 E C -0.756 175.762 176.600 -0.137 0.000 1.012 69 E CA 0.165 56.198 56.400 -0.613 0.000 0.901 69 E CB 0.470 29.842 29.700 -0.547 0.000 0.967 69 E HN 0.434 nan 8.360 nan 0.000 0.435 70 F N -0.922 118.787 119.950 -0.402 0.000 2.668 70 F HA 0.412 4.827 4.527 -0.185 0.000 0.309 70 F C -1.227 174.446 175.800 -0.212 0.000 1.117 70 F CA -1.225 56.607 58.000 -0.280 0.000 0.951 70 F CB 1.171 39.933 39.000 -0.397 0.000 1.323 70 F HN 0.024 nan 8.300 nan 0.000 0.451 71 T N 4.322 118.650 114.554 -0.376 0.000 2.842 71 T HA 0.473 4.711 4.350 -0.187 0.000 0.308 71 T C -2.768 171.687 174.700 -0.409 0.000 1.041 71 T CA -1.139 60.692 62.100 -0.448 0.000 0.964 71 T CB 1.091 69.847 68.868 -0.187 0.000 0.972 71 T HN 0.427 nan 8.240 nan 0.000 0.460 72 P HA 0.226 nan 4.420 nan 0.000 0.269 72 P C -0.027 177.303 177.300 0.051 0.000 1.215 72 P CA -0.152 62.864 63.100 -0.141 0.000 0.780 72 P CB 0.538 32.228 31.700 -0.017 0.000 0.898 73 T N -3.746 110.925 114.554 0.195 0.000 2.858 73 T HA 0.574 4.812 4.350 -0.187 0.000 0.285 73 T C 1.336 176.126 174.700 0.151 0.000 1.052 73 T CA -0.090 62.090 62.100 0.133 0.000 1.009 73 T CB 0.543 69.480 68.868 0.115 0.000 1.241 73 T HN 0.241 nan 8.240 nan 0.000 0.542 74 E N 0.461 120.718 120.200 0.095 0.000 2.110 74 E HA -0.127 4.111 4.350 -0.187 0.000 0.193 74 E C 1.909 178.559 176.600 0.084 0.000 0.988 74 E CA 1.907 58.353 56.400 0.077 0.000 0.804 74 E CB -0.787 nan 29.700 nan 0.000 0.745 74 E HN 0.869 nan 8.360 nan 0.000 0.458 75 K N -0.404 120.046 120.400 0.083 0.000 2.276 75 K HA 0.034 4.242 4.320 -0.187 0.000 0.198 75 K C -0.106 176.534 176.600 0.066 0.000 1.052 75 K CA 0.252 56.576 56.287 0.062 0.000 0.984 75 K CB 0.206 32.729 32.500 0.039 0.000 0.836 75 K HN 0.148 nan 8.250 nan 0.000 0.490 76 D N 2.989 123.449 120.400 0.100 0.000 2.425 76 D HA 0.064 4.592 4.640 -0.187 0.000 0.247 76 D C -0.635 175.683 176.300 0.031 0.000 1.147 76 D CA 0.503 54.515 54.000 0.019 0.000 0.879 76 D CB 1.120 41.952 40.800 0.052 0.000 1.179 76 D HN 0.231 nan 8.370 nan 0.000 0.456 77 E N 1.418 121.537 120.200 -0.134 0.000 2.191 77 E HA 0.350 4.588 4.350 -0.187 0.000 0.278 77 E C -0.829 175.633 176.600 -0.231 0.000 0.972 77 E CA -0.624 55.763 56.400 -0.022 0.000 0.804 77 E CB 1.326 31.027 29.700 0.003 0.000 1.110 77 E HN 0.340 nan 8.360 nan 0.000 0.394 78 Y N 0.400 120.868 120.300 0.280 0.000 2.485 78 Y HA 0.683 5.122 4.550 -0.185 0.000 0.345 78 Y C 0.026 176.027 175.900 0.169 0.000 0.998 78 Y CA -0.742 57.464 58.100 0.176 0.000 1.059 78 Y CB 2.263 40.768 38.460 0.076 0.000 1.234 78 Y HN 0.591 nan 8.280 nan 0.000 0.461 79 A N 0.629 123.581 122.820 0.219 0.000 2.609 79 A HA 0.702 4.909 4.320 -0.187 0.000 0.291 79 A C -1.824 175.802 177.584 0.070 0.000 1.096 79 A CA -0.743 51.380 52.037 0.144 0.000 0.684 79 A CB 1.188 20.242 19.000 0.090 0.000 1.282 79 A HN 0.839 nan 8.150 nan 0.000 0.412 80 c N 0.669 119.297 118.600 0.047 0.000 2.417 80 c HA 0.859 5.317 4.570 -0.187 0.000 0.324 80 c C -0.072 174.001 174.090 -0.028 0.000 1.240 80 c CA -0.466 55.857 56.329 -0.010 0.000 1.632 80 c CB 0.610 43.115 42.510 -0.008 0.000 2.241 80 c HN 0.890 nan 8.230 nan 0.000 0.499 81 R N 4.664 125.123 120.500 -0.068 0.000 2.409 81 R HA 0.747 4.975 4.340 -0.187 0.000 0.313 81 R C -1.837 174.391 176.300 -0.121 0.000 0.953 81 R CA -0.317 55.740 56.100 -0.072 0.000 0.849 81 R CB 1.401 31.666 30.300 -0.058 0.000 1.171 81 R HN 0.657 nan 8.270 nan 0.000 0.458 82 V N 4.360 124.207 119.914 -0.111 0.000 2.540 82 V HA 0.428 4.436 4.120 -0.187 0.000 0.302 82 V C -0.568 175.463 176.094 -0.104 0.000 1.035 82 V CA -0.952 61.257 62.300 -0.152 0.000 0.873 82 V CB 1.834 33.559 31.823 -0.163 0.000 0.992 82 V HN 0.720 nan 8.190 nan 0.000 0.428 83 N N 2.289 120.925 118.700 -0.107 0.000 2.272 83 N HA 0.574 5.202 4.740 -0.187 0.000 0.305 83 N C -1.337 174.167 175.510 -0.011 0.000 1.103 83 N CA -0.419 52.600 53.050 -0.053 0.000 0.791 83 N CB 1.969 40.424 38.487 -0.055 0.000 1.356 83 N HN 0.927 nan 8.380 nan 0.000 0.486 84 H N 0.534 119.544 119.070 -0.101 0.000 3.037 84 H HA 0.118 4.564 4.556 -0.182 0.000 0.336 84 H C 0.685 175.993 175.328 -0.035 0.000 1.323 84 H CA -0.339 55.656 56.048 -0.088 0.000 1.159 84 H CB 1.281 30.976 29.762 -0.111 0.000 1.882 84 H HN 0.252 nan 8.280 nan 0.000 0.535 85 V N 1.019 120.604 119.914 -0.548 0.000 2.568 85 V HA -0.194 3.814 4.120 -0.187 0.000 0.253 85 V C 1.859 177.922 176.094 -0.052 0.000 1.072 85 V CA 2.524 64.666 62.300 -0.263 0.000 1.084 85 V CB -1.527 30.127 31.823 -0.282 0.000 0.676 85 V HN 0.793 nan 8.190 nan 0.000 0.469 86 T N -1.830 112.803 114.554 0.131 0.000 3.118 86 T HA 0.278 4.516 4.350 -0.187 0.000 0.260 86 T C 0.522 175.292 174.700 0.116 0.000 1.139 86 T CA 0.260 62.473 62.100 0.187 0.000 1.085 86 T CB -0.573 68.478 68.868 0.305 0.000 0.934 86 T HN 0.485 nan 8.240 nan 0.000 0.518 87 L N 2.055 123.333 121.223 0.091 0.000 2.322 87 L HA 0.427 4.655 4.340 -0.187 0.000 0.281 87 L C 1.434 178.317 176.870 0.021 0.000 1.014 87 L CA -0.753 54.117 54.840 0.050 0.000 0.815 87 L CB 1.981 44.066 42.059 0.043 0.000 1.247 87 L HN 0.137 nan 8.230 nan 0.000 0.421 88 S N 1.391 117.100 115.700 0.015 0.000 2.436 88 S HA -0.036 4.322 4.470 -0.187 0.000 0.228 88 S C 0.424 175.023 174.600 -0.001 0.000 1.014 88 S CA 0.122 58.325 58.200 0.005 0.000 0.950 88 S CB -0.113 63.091 63.200 0.007 0.000 0.784 88 S HN 0.739 nan 8.310 nan 0.000 0.504 89 Q N -0.089 119.710 119.800 -0.001 0.000 2.456 89 Q HA 0.644 4.872 4.340 -0.187 0.000 0.284 89 Q C -3.472 172.523 176.000 -0.009 0.000 1.061 89 Q CA -2.750 53.048 55.803 -0.007 0.000 0.799 89 Q CB 0.655 29.390 28.738 -0.005 0.000 1.445 89 Q HN -0.081 nan 8.270 nan 0.000 0.411 90 P HA -0.006 nan 4.420 nan 0.000 0.265 90 P C -1.168 176.121 177.300 -0.019 0.000 1.187 90 P CA -0.022 63.062 63.100 -0.025 0.000 0.766 90 P CB 0.401 32.081 31.700 -0.032 0.000 0.820 91 K N 3.711 124.097 120.400 -0.023 0.000 2.240 91 K HA 0.432 4.640 4.320 -0.187 0.000 0.271 91 K C -0.992 175.599 176.600 -0.015 0.000 1.018 91 K CA -0.179 56.100 56.287 -0.013 0.000 0.874 91 K CB 0.001 32.494 32.500 -0.012 0.000 1.098 91 K HN 0.310 nan 8.250 nan 0.000 0.458 92 I N 4.890 125.459 120.570 -0.001 0.000 2.339 92 I HA 0.306 4.364 4.170 -0.187 0.000 0.290 92 I C -0.823 175.310 176.117 0.027 0.000 0.994 92 I CA -1.185 60.119 61.300 0.007 0.000 1.191 92 I CB 1.809 39.814 38.000 0.008 0.000 1.343 92 I HN 0.254 nan 8.210 nan 0.000 0.458 93 V N 6.789 126.728 119.914 0.041 0.000 2.409 93 V HA 0.318 4.326 4.120 -0.187 0.000 0.291 93 V C 0.089 176.247 176.094 0.105 0.000 1.020 93 V CA -0.947 61.395 62.300 0.070 0.000 0.848 93 V CB 1.586 33.457 31.823 0.079 0.000 0.990 93 V HN 0.629 nan 8.190 nan 0.000 0.430 94 K N 3.087 123.555 120.400 0.114 0.000 2.218 94 K HA 0.202 4.410 4.320 -0.187 0.000 0.276 94 K C -0.570 176.174 176.600 0.241 0.000 1.022 94 K CA -0.484 55.897 56.287 0.158 0.000 0.946 94 K CB 1.155 33.720 32.500 0.109 0.000 1.000 94 K HN 0.668 nan 8.250 nan 0.000 0.468 95 W N 4.190 125.551 121.300 0.103 0.000 2.303 95 W HA 0.029 4.577 4.660 -0.187 0.000 0.318 95 W C -0.450 176.144 176.519 0.126 0.000 1.362 95 W CA -0.139 57.280 57.345 0.123 0.000 1.234 95 W CB 0.342 29.892 29.460 0.149 0.000 1.248 95 W HN 0.428 nan 8.180 nan 0.000 0.546 96 D N 6.020 126.266 120.400 -0.257 0.000 2.471 96 D HA 0.134 4.662 4.640 -0.187 0.000 0.245 96 D C 1.120 177.047 176.300 -0.621 0.000 1.116 96 D CA -0.626 53.147 54.000 -0.378 0.000 0.853 96 D CB 1.055 41.783 40.800 -0.119 0.000 1.123 96 D HN 0.665 nan 8.370 nan 0.000 0.540 97 R N 2.348 122.313 120.500 -0.893 0.000 2.395 97 R HA -0.025 4.203 4.340 -0.187 0.000 0.203 97 R C -0.495 175.698 176.300 -0.177 0.000 1.076 97 R CA 0.891 56.556 56.100 -0.724 0.000 1.059 97 R CB -0.144 29.706 30.300 -0.750 0.000 0.860 97 R HN 0.202 nan 8.270 nan 0.000 0.476 98 D N 0.156 120.475 120.400 -0.134 0.000 2.891 98 D HA 0.213 4.741 4.640 -0.187 0.000 0.332 98 D C -0.125 176.176 176.300 0.003 0.000 1.369 98 D CA -0.161 53.822 54.000 -0.029 0.000 0.827 98 D CB 0.314 41.094 40.800 -0.034 0.000 1.141 98 D HN 0.204 nan 8.370 nan 0.000 0.464 99 M N 0.000 119.626 119.600 0.043 0.000 2.572 99 M HA 0.000 4.368 4.480 -0.187 0.000 0.227 99 M CA 0.000 55.343 55.300 0.072 0.000 0.988 99 M CB 0.000 32.636 32.600 0.059 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411