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 1cmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRQVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 E N -0.821 119.389 120.200 0.016 0.000 2.107 2 E HA -0.107 4.244 4.350 0.003 0.000 0.191 2 E C -0.012 176.634 176.600 0.078 0.000 0.982 2 E CA 0.720 57.130 56.400 0.017 0.000 0.809 2 E CB 0.049 29.734 29.700 -0.024 0.000 0.756 2 E HN 0.544 nan 8.360 nan 0.000 0.459 3 W N 2.158 123.402 121.300 -0.092 0.000 2.345 3 W HA 0.073 4.735 4.660 0.003 0.000 0.308 3 W C 1.235 177.707 176.519 -0.079 0.000 1.273 3 W CA 0.014 57.306 57.345 -0.090 0.000 1.243 3 W CB 0.985 30.389 29.460 -0.093 0.000 1.260 3 W HN -0.092 nan 8.180 nan 0.000 0.509 4 S N 3.379 118.797 115.700 -0.471 0.000 2.447 4 S HA 0.071 4.543 4.470 0.003 0.000 0.233 4 S C 1.628 175.694 174.600 -0.890 0.000 1.006 4 S CA 0.885 58.768 58.200 -0.527 0.000 0.957 4 S CB -0.378 62.614 63.200 -0.346 0.000 0.773 4 S HN 1.586 nan 8.310 nan 0.000 0.507 5 G N 0.775 108.432 108.800 -1.906 0.000 2.176 5 G HA2 -0.222 3.739 3.960 0.003 0.000 0.232 5 G HA3 -0.222 3.739 3.960 0.003 0.000 0.232 5 G C -0.249 173.808 174.900 -1.405 0.000 0.986 5 G CA 0.015 43.858 45.100 -2.094 0.000 0.643 5 G HN 0.595 nan 8.290 nan 0.000 0.522 6 E N 0.636 120.278 120.200 -0.930 0.000 1.861 6 E HA 0.339 4.691 4.350 0.003 0.000 0.263 6 E C -0.052 176.576 176.600 0.047 0.000 1.137 6 E CA -0.840 55.287 56.400 -0.455 0.000 0.944 6 E CB 0.252 29.941 29.700 -0.020 0.000 1.092 6 E HN 0.434 nan 8.360 nan 0.000 0.420 7 Y N 3.341 123.543 120.300 -0.164 0.000 2.717 7 Y HA -0.001 4.551 4.550 0.003 0.000 0.330 7 Y C -0.303 175.811 175.900 0.356 0.000 1.217 7 Y CA 0.491 58.711 58.100 0.199 0.000 1.506 7 Y CB 0.292 38.708 38.460 -0.074 0.000 1.268 7 Y HN 0.347 nan 8.280 nan 0.000 0.561 8 I N 5.676 125.999 120.570 -0.412 0.000 2.436 8 I HA 0.149 4.321 4.170 0.003 0.000 0.289 8 I C -0.198 175.414 176.117 -0.842 0.000 1.010 8 I CA -0.836 60.275 61.300 -0.315 0.000 1.098 8 I CB 1.782 39.724 38.000 -0.097 0.000 1.266 8 I HN 0.511 nan 8.210 nan 0.000 0.434 9 S N 7.005 122.481 115.700 -0.373 0.000 2.510 9 S HA 0.239 4.711 4.470 0.003 0.000 0.279 9 S C -1.410 172.986 174.600 -0.339 0.000 1.284 9 S CA -1.049 56.975 58.200 -0.294 0.000 1.059 9 S CB 0.704 64.033 63.200 0.215 0.000 0.901 9 S HN 0.435 nan 8.310 nan 0.000 0.491 10 P HA 0.109 nan 4.420 nan 0.000 0.241 10 P C -0.778 176.303 177.300 -0.366 0.000 1.191 10 P CA 0.493 63.275 63.100 -0.530 0.000 0.771 10 P CB -0.008 31.280 31.700 -0.685 0.000 0.929 11 Y N -0.764 119.549 120.300 0.022 0.000 2.419 11 Y HA 0.591 5.142 4.550 0.002 0.000 0.328 11 Y C 1.865 177.850 175.900 0.141 0.000 1.162 11 Y CA -1.407 56.738 58.100 0.075 0.000 1.174 11 Y CB 0.084 38.584 38.460 0.067 0.000 1.228 11 Y HN -0.232 nan 8.280 nan 0.000 0.473 12 A N 0.644 123.644 122.820 0.301 0.000 1.970 12 A HA 0.025 4.347 4.320 0.003 0.000 0.216 12 A C 0.505 178.214 177.584 0.209 0.000 1.170 12 A CA 0.996 53.155 52.037 0.204 0.000 0.645 12 A CB -0.326 18.760 19.000 0.144 0.000 0.816 12 A HN 0.701 nan 8.150 nan 0.000 0.447 13 E N 0.427 120.779 120.200 0.253 0.000 2.343 13 E HA 0.480 4.832 4.350 0.003 0.000 0.270 13 E C -1.346 175.442 176.600 0.314 0.000 0.895 13 E CA -0.678 55.837 56.400 0.191 0.000 0.767 13 E CB 1.243 31.007 29.700 0.106 0.000 1.248 13 E HN 0.550 nan 8.360 nan 0.000 0.440 14 H N -0.299 118.863 119.070 0.152 0.000 3.151 14 H HA 0.366 4.923 4.556 0.003 0.000 0.333 14 H C 0.402 175.769 175.328 0.065 0.000 1.093 14 H CA -0.243 55.898 56.048 0.155 0.000 1.342 14 H CB 0.569 30.486 29.762 0.257 0.000 1.983 14 H HN 0.900 nan 8.280 nan 0.000 0.503 15 G N 3.146 111.976 108.800 0.051 0.000 2.596 15 G HA2 -0.435 3.527 3.960 0.003 0.000 0.304 15 G HA3 -0.435 3.527 3.960 0.003 0.000 0.304 15 G C 0.626 175.474 174.900 -0.087 0.000 1.189 15 G CA 0.955 46.040 45.100 -0.024 0.000 0.986 15 G HN 0.736 nan 8.290 nan 0.000 0.548 16 K N 1.488 121.809 120.400 -0.132 0.000 2.358 16 K HA 0.282 4.604 4.320 0.003 0.000 0.197 16 K C 0.725 177.235 176.600 -0.149 0.000 1.025 16 K CA 0.481 56.702 56.287 -0.109 0.000 1.104 16 K CB 0.058 32.511 32.500 -0.078 0.000 0.855 16 K HN 0.520 nan 8.250 nan 0.000 0.531 17 K N 0.127 120.361 120.400 -0.277 0.000 2.172 17 K HA 0.278 4.600 4.320 0.003 0.000 0.276 17 K C -0.639 175.847 176.600 -0.191 0.000 1.013 17 K CA -0.351 55.765 56.287 -0.286 0.000 0.913 17 K CB 1.731 33.961 32.500 -0.450 0.000 1.055 17 K HN -0.188 nan 8.250 nan 0.000 0.461 18 S N 2.344 117.993 115.700 -0.085 0.000 2.776 18 S HA 0.121 4.593 4.470 0.003 0.000 0.284 18 S C -0.983 173.622 174.600 0.009 0.000 1.160 18 S CA -0.740 57.449 58.200 -0.019 0.000 1.051 18 S CB 0.688 63.880 63.200 -0.013 0.000 1.037 18 S HN 0.412 nan 8.310 nan 0.000 0.485 19 E N 2.344 122.571 120.200 0.045 0.000 2.343 19 E HA 0.103 4.454 4.350 0.003 0.000 0.269 19 E C 0.045 176.671 176.600 0.042 0.000 1.047 19 E CA -0.275 56.157 56.400 0.054 0.000 0.874 19 E CB 0.997 30.749 29.700 0.087 0.000 1.033 19 E HN 0.676 nan 8.360 nan 0.000 0.409 20 Q N 1.775 121.594 119.800 0.031 0.000 2.332 20 Q HA 0.249 4.591 4.340 0.003 0.000 0.263 20 Q C -0.532 175.484 176.000 0.026 0.000 0.979 20 Q CA -0.380 55.436 55.803 0.023 0.000 0.885 20 Q CB 0.895 29.641 28.738 0.014 0.000 1.218 20 Q HN 0.360 nan 8.270 nan 0.000 0.405 21 V N 0.627 120.554 119.914 0.023 0.000 2.960 21 V HA 0.696 4.818 4.120 0.003 0.000 0.315 21 V C -1.205 174.894 176.094 0.009 0.000 1.087 21 V CA -0.958 61.354 62.300 0.021 0.000 0.982 21 V CB 2.048 33.890 31.823 0.032 0.000 1.039 21 V HN 0.794 nan 8.190 nan 0.000 0.437 22 K N 2.112 122.513 120.400 0.001 0.000 2.345 22 K HA 0.559 4.881 4.320 0.003 0.000 0.255 22 K C -0.995 175.599 176.600 -0.009 0.000 0.934 22 K CA -0.692 55.590 56.287 -0.008 0.000 0.801 22 K CB 2.149 34.638 32.500 -0.019 0.000 1.137 22 K HN 0.741 nan 8.250 nan 0.000 0.424 23 K N 4.173 124.569 120.400 -0.007 0.000 2.211 23 K HA 0.417 4.739 4.320 0.003 0.000 0.275 23 K C -0.184 176.408 176.600 -0.015 0.000 1.024 23 K CA -0.500 55.783 56.287 -0.007 0.000 0.887 23 K CB 0.814 33.314 32.500 -0.000 0.000 1.084 23 K HN 0.526 nan 8.250 nan 0.000 0.463 24 I N -1.432 119.127 120.570 -0.020 0.000 2.785 24 I HA 0.464 4.635 4.170 0.003 0.000 0.302 24 I C -0.610 175.495 176.117 -0.020 0.000 1.069 24 I CA -0.711 60.573 61.300 -0.026 0.000 1.045 24 I CB 2.410 40.384 38.000 -0.044 0.000 1.236 24 I HN 0.222 nan 8.210 nan 0.000 0.429 25 T N 4.004 118.547 114.554 -0.018 0.000 2.795 25 T HA 0.535 4.887 4.350 0.003 0.000 0.282 25 T C -0.303 174.388 174.700 -0.015 0.000 0.980 25 T CA -0.405 61.688 62.100 -0.012 0.000 1.012 25 T CB 1.576 70.439 68.868 -0.008 0.000 0.936 25 T HN 0.408 nan 8.240 nan 0.000 0.457 26 V N 3.308 123.215 119.914 -0.011 0.000 2.417 26 V HA 0.366 4.488 4.120 0.003 0.000 0.291 26 V C 0.238 176.331 176.094 -0.001 0.000 1.024 26 V CA -0.756 61.539 62.300 -0.009 0.000 0.861 26 V CB 1.909 33.727 31.823 -0.007 0.000 0.985 26 V HN 0.947 nan 8.190 nan 0.000 0.436 27 S N 5.497 121.197 115.700 -0.000 0.000 2.489 27 S HA 0.603 5.075 4.470 0.003 0.000 0.277 27 S C -0.340 174.266 174.600 0.009 0.000 1.230 27 S CA -0.146 58.056 58.200 0.004 0.000 1.053 27 S CB 0.554 63.756 63.200 0.003 0.000 0.955 27 S HN 0.632 nan 8.310 nan 0.000 0.488 28 I N 4.898 125.475 120.570 0.011 0.000 2.478 28 I HA 0.423 4.595 4.170 0.003 0.000 0.287 28 I C -2.505 173.621 176.117 0.015 0.000 1.042 28 I CA -2.471 58.838 61.300 0.016 0.000 1.067 28 I CB 1.680 39.690 38.000 0.017 0.000 1.233 28 I HN 0.400 nan 8.210 nan 0.000 0.431 29 P HA 0.029 nan 4.420 nan 0.000 0.267 29 P C 0.518 177.827 177.300 0.014 0.000 1.200 29 P CA -0.343 62.766 63.100 0.015 0.000 0.772 29 P CB 0.684 32.394 31.700 0.017 0.000 0.855 30 L N 3.274 124.504 121.223 0.012 0.000 2.012 30 L HA -0.218 4.123 4.340 0.003 0.000 0.210 30 L C 1.919 178.796 176.870 0.012 0.000 1.073 30 L CA 1.964 56.810 54.840 0.011 0.000 0.748 30 L CB -0.612 41.453 42.059 0.009 0.000 0.891 30 L HN 0.296 nan 8.230 nan 0.000 0.431 31 K N -1.133 119.274 120.400 0.012 0.000 2.103 31 K HA -0.139 4.183 4.320 0.003 0.000 0.207 31 K C 1.901 178.509 176.600 0.014 0.000 1.048 31 K CA 1.641 57.935 56.287 0.011 0.000 0.930 31 K CB -0.365 32.141 32.500 0.011 0.000 0.716 31 K HN 0.311 nan 8.250 nan 0.000 0.444 32 V N 1.536 121.461 119.914 0.017 0.000 2.358 32 V HA -0.208 3.914 4.120 0.003 0.000 0.246 32 V C 2.193 178.299 176.094 0.020 0.000 1.047 32 V CA 1.215 63.527 62.300 0.021 0.000 1.035 32 V CB -0.413 31.426 31.823 0.026 0.000 0.658 32 V HN 0.223 nan 8.190 nan 0.000 0.452 33 L N 1.171 122.405 121.223 0.018 0.000 2.083 33 L HA -0.157 4.185 4.340 0.003 0.000 0.209 33 L C 2.443 179.322 176.870 0.016 0.000 1.083 33 L CA 2.372 57.223 54.840 0.018 0.000 0.752 33 L CB -0.723 41.345 42.059 0.015 0.000 0.899 33 L HN 0.421 nan 8.230 nan 0.000 0.433 34 K N 0.221 120.629 120.400 0.013 0.000 2.057 34 K HA -0.134 4.188 4.320 0.003 0.000 0.207 34 K C 1.813 178.421 176.600 0.012 0.000 1.049 34 K CA 2.211 58.504 56.287 0.011 0.000 0.931 34 K CB -0.707 31.799 32.500 0.009 0.000 0.714 34 K HN 0.473 nan 8.250 nan 0.000 0.440 35 I N 0.457 121.035 120.570 0.013 0.000 2.315 35 I HA -0.170 4.002 4.170 0.003 0.000 0.248 35 I C 2.203 178.329 176.117 0.015 0.000 1.117 35 I CA 0.659 61.966 61.300 0.012 0.000 1.404 35 I CB -0.310 37.698 38.000 0.013 0.000 1.071 35 I HN 0.195 nan 8.210 nan 0.000 0.419 36 L N 0.517 121.751 121.223 0.020 0.000 1.994 36 L HA -0.171 4.171 4.340 0.003 0.000 0.208 36 L C 2.452 179.335 176.870 0.022 0.000 1.071 36 L CA 2.156 57.011 54.840 0.024 0.000 0.745 36 L CB -0.983 41.093 42.059 0.028 0.000 0.892 36 L HN 0.104 nan 8.230 nan 0.000 0.431 37 T N -0.202 114.363 114.554 0.019 0.000 2.720 37 T HA -0.172 4.180 4.350 0.003 0.000 0.268 37 T C 1.495 176.203 174.700 0.014 0.000 1.037 37 T CA 1.581 63.691 62.100 0.016 0.000 1.144 37 T CB -0.415 68.462 68.868 0.013 0.000 0.864 37 T HN 0.428 nan 8.240 nan 0.000 0.444 38 D N 0.676 121.083 120.400 0.012 0.000 2.104 38 D HA -0.096 4.546 4.640 0.003 0.000 0.194 38 D C 2.232 178.538 176.300 0.011 0.000 0.994 38 D CA 1.152 55.158 54.000 0.009 0.000 0.830 38 D CB -0.306 40.498 40.800 0.007 0.000 0.959 38 D HN 0.390 nan 8.370 nan 0.000 0.452 39 E N 0.830 121.038 120.200 0.013 0.000 2.107 39 E HA -0.107 4.244 4.350 0.003 0.000 0.191 39 E C 1.998 178.610 176.600 0.020 0.000 0.982 39 E CA 0.688 57.097 56.400 0.015 0.000 0.809 39 E CB 0.025 29.734 29.700 0.016 0.000 0.756 39 E HN 0.014 nan 8.360 nan 0.000 0.459 40 R N -0.001 120.513 120.500 0.023 0.000 2.073 40 R HA -0.127 4.214 4.340 0.003 0.000 0.234 40 R C 2.308 178.618 176.300 0.017 0.000 1.134 40 R CA 2.100 58.215 56.100 0.025 0.000 0.952 40 R CB -0.846 29.470 30.300 0.026 0.000 0.850 40 R HN 0.457 nan 8.270 nan 0.000 0.433 41 T N -1.360 113.202 114.554 0.013 0.000 2.821 41 T HA -0.139 4.213 4.350 0.003 0.000 0.267 41 T C 2.048 176.752 174.700 0.006 0.000 1.046 41 T CA 1.161 63.266 62.100 0.008 0.000 1.139 41 T CB -0.338 68.534 68.868 0.007 0.000 0.871 41 T HN 0.300 nan 8.240 nan 0.000 0.454 42 R N 1.001 121.506 120.500 0.007 0.000 2.081 42 R HA -0.040 4.302 4.340 0.003 0.000 0.235 42 R C 2.733 179.036 176.300 0.005 0.000 1.131 42 R CA 1.112 57.215 56.100 0.005 0.000 0.960 42 R CB -0.199 30.103 30.300 0.005 0.000 0.856 42 R HN 0.418 nan 8.270 nan 0.000 0.436 43 R N 0.241 120.746 120.500 0.009 0.000 2.070 43 R HA -0.139 4.202 4.340 0.003 0.000 0.233 43 R C 2.567 178.866 176.300 -0.001 0.000 1.137 43 R CA 2.069 58.173 56.100 0.008 0.000 0.945 43 R CB -0.349 29.962 30.300 0.019 0.000 0.845 43 R HN 0.394 nan 8.270 nan 0.000 0.430 44 Q N 0.106 119.906 119.800 -0.000 0.000 2.077 44 Q HA -0.165 4.177 4.340 0.003 0.000 0.206 44 Q C 2.230 178.226 176.000 -0.007 0.000 0.989 44 Q CA 2.139 57.939 55.803 -0.006 0.000 0.853 44 Q CB -0.219 28.518 28.738 -0.002 0.000 0.907 44 Q HN 0.368 nan 8.270 nan 0.000 0.418 45 V N -1.375 118.537 119.914 -0.003 0.000 2.970 45 V HA -0.081 4.040 4.120 0.003 0.000 0.260 45 V C 1.111 177.202 176.094 -0.005 0.000 1.100 45 V CA 1.541 63.839 62.300 -0.004 0.000 1.122 45 V CB -0.260 31.562 31.823 -0.002 0.000 0.721 45 V HN 0.304 nan 8.190 nan 0.000 0.483 46 N N 0.816 119.513 118.700 -0.005 0.000 2.236 46 N HA 0.088 4.830 4.740 0.003 0.000 0.196 46 N C 0.401 175.905 175.510 -0.010 0.000 1.114 46 N CA 0.469 53.515 53.050 -0.006 0.000 0.859 46 N CB -0.056 38.429 38.487 -0.003 0.000 0.982 46 N HN 0.595 nan 8.380 nan 0.000 0.493 47 N N 0.732 119.424 118.700 -0.014 0.000 2.776 47 N HA -0.154 4.587 4.740 0.003 0.000 0.249 47 N C -0.790 174.703 175.510 -0.028 0.000 1.111 47 N CA 0.436 53.473 53.050 -0.021 0.000 0.711 47 N CB -1.256 37.220 38.487 -0.018 0.000 1.065 47 N HN 0.306 nan 8.380 nan 0.000 0.556 48 L N 1.061 122.269 121.223 -0.025 0.000 2.375 48 L HA 0.340 4.682 4.340 0.003 0.000 0.271 48 L C 1.336 178.168 176.870 -0.063 0.000 1.107 48 L CA -0.483 54.341 54.840 -0.028 0.000 0.806 48 L CB 0.844 42.901 42.059 -0.004 0.000 1.146 48 L HN -0.056 nan 8.230 nan 0.000 0.447 49 R N 1.044 121.481 120.500 -0.105 0.000 2.637 49 R HA 0.200 4.541 4.340 0.003 0.000 0.269 49 R C -0.240 175.933 176.300 -0.212 0.000 1.089 49 R CA -0.658 55.277 56.100 -0.275 0.000 1.177 49 R CB 0.155 30.168 30.300 -0.479 0.000 1.091 49 R HN 0.608 nan 8.270 nan 0.000 0.540 50 H N -1.641 117.341 119.070 -0.146 0.000 2.819 50 H HA -0.147 4.411 4.556 0.003 0.000 0.315 50 H C -0.706 174.591 175.328 -0.052 0.000 1.242 50 H CA 0.564 56.508 56.048 -0.173 0.000 1.157 50 H CB -1.532 28.033 29.762 -0.329 0.000 1.451 50 H HN 0.739 nan 8.280 nan 0.000 0.430 51 A N 1.540 124.372 122.820 0.019 0.000 3.126 51 A HA 0.475 4.796 4.320 0.003 0.000 0.268 51 A C 0.927 178.533 177.584 0.036 0.000 1.605 51 A CA 0.518 52.572 52.037 0.028 0.000 1.305 51 A CB -0.010 18.989 19.000 -0.002 0.000 1.160 51 A HN 0.484 nan 8.150 nan 0.000 0.609 52 T N -3.139 111.453 114.554 0.064 0.000 2.894 52 T HA 0.342 4.694 4.350 0.003 0.000 0.309 52 T C 0.473 175.214 174.700 0.069 0.000 1.208 52 T CA -0.780 61.356 62.100 0.059 0.000 1.016 52 T CB 1.074 69.979 68.868 0.061 0.000 1.192 52 T HN 0.078 nan 8.240 nan 0.000 0.491 53 N N 1.218 119.951 118.700 0.054 0.000 2.104 53 N HA -0.091 4.651 4.740 0.003 0.000 0.190 53 N C 2.035 177.584 175.510 0.063 0.000 1.024 53 N CA 1.622 54.703 53.050 0.051 0.000 0.853 53 N CB -0.686 37.824 38.487 0.038 0.000 1.008 53 N HN 0.644 nan 8.380 nan 0.000 0.424 54 S N 1.052 116.792 115.700 0.067 0.000 2.353 54 S HA -0.136 4.336 4.470 0.003 0.000 0.222 54 S C 1.795 176.460 174.600 0.109 0.000 1.035 54 S CA 1.169 59.413 58.200 0.075 0.000 1.025 54 S CB -0.271 62.973 63.200 0.074 0.000 0.902 54 S HN 0.445 nan 8.310 nan 0.000 0.440 55 E N 0.833 121.125 120.200 0.152 0.000 2.051 55 E HA -0.094 4.258 4.350 0.003 0.000 0.192 55 E C 2.131 178.848 176.600 0.196 0.000 0.991 55 E CA 0.946 57.492 56.400 0.244 0.000 0.799 55 E CB -0.297 29.581 29.700 0.297 0.000 0.748 55 E HN 0.377 nan 8.360 nan 0.000 0.449 56 L N 0.662 121.969 121.223 0.140 0.000 2.046 56 L HA -0.206 4.135 4.340 0.003 0.000 0.208 56 L C 2.450 179.373 176.870 0.088 0.000 1.077 56 L CA 0.914 55.816 54.840 0.102 0.000 0.747 56 L CB -0.306 41.800 42.059 0.078 0.000 0.896 56 L HN 0.195 nan 8.230 nan 0.000 0.432 57 L N -1.424 119.851 121.223 0.087 0.000 2.141 57 L HA -0.236 4.106 4.340 0.003 0.000 0.209 57 L C 2.619 179.560 176.870 0.118 0.000 1.094 57 L CA 0.929 55.825 54.840 0.093 0.000 0.763 57 L CB -0.481 41.617 42.059 0.066 0.000 0.908 57 L HN 0.432 nan 8.230 nan 0.000 0.437 58 C N -0.240 119.114 119.300 0.090 0.000 2.476 58 C HA -0.098 4.364 4.460 0.003 0.000 0.278 58 C C 2.618 177.636 174.990 0.046 0.000 1.274 58 C CA 0.332 59.393 59.018 0.073 0.000 1.713 58 C CB -0.508 27.245 27.740 0.022 0.000 2.039 58 C HN 0.500 nan 8.230 nan 0.000 0.484 59 E N 1.114 121.315 120.200 0.001 0.000 2.058 59 E HA -0.210 4.142 4.350 0.003 0.000 0.194 59 E C 2.346 178.954 176.600 0.013 0.000 0.997 59 E CA 1.537 57.907 56.400 -0.049 0.000 0.801 59 E CB -0.275 29.415 29.700 -0.016 0.000 0.746 59 E HN 0.646 nan 8.360 nan 0.000 0.450 60 A N 0.922 123.782 122.820 0.068 0.000 1.865 60 A HA -0.215 4.106 4.320 0.003 0.000 0.217 60 A C 2.027 179.705 177.584 0.156 0.000 1.191 60 A CA 1.353 53.451 52.037 0.103 0.000 0.623 60 A CB -0.886 18.180 19.000 0.110 0.000 0.826 60 A HN 0.328 nan 8.150 nan 0.000 0.444 61 F N 0.562 120.565 119.950 0.089 0.000 2.069 61 F HA -0.190 4.338 4.527 0.002 0.000 0.298 61 F C 2.039 177.919 175.800 0.134 0.000 1.113 61 F CA 1.934 60.020 58.000 0.142 0.000 1.214 61 F CB -0.311 38.725 39.000 0.059 0.000 0.978 61 F HN 0.144 nan 8.300 nan 0.000 0.474 62 L N -0.728 120.508 121.223 0.022 0.000 2.042 62 L HA -0.294 4.048 4.340 0.003 0.000 0.210 62 L C 2.704 179.476 176.870 -0.163 0.000 1.076 62 L CA 1.772 56.556 54.840 -0.094 0.000 0.749 62 L CB -1.128 40.868 42.059 -0.105 0.000 0.893 62 L HN 0.346 nan 8.230 nan 0.000 0.432 63 H N 0.260 119.206 119.070 -0.207 0.000 2.267 63 H HA -0.197 4.361 4.556 0.002 0.000 0.297 63 H C 2.127 177.309 175.328 -0.243 0.000 1.080 63 H CA 1.855 57.764 56.048 -0.231 0.000 1.278 63 H CB 0.326 29.979 29.762 -0.182 0.000 1.365 63 H HN 0.336 nan 8.280 nan 0.000 0.489 64 A N 0.165 122.811 122.820 -0.291 0.000 1.898 64 A HA -0.110 4.212 4.320 0.003 0.000 0.216 64 A C 2.094 179.253 177.584 -0.709 0.000 1.181 64 A CA 1.345 53.089 52.037 -0.488 0.000 0.620 64 A CB -0.838 17.942 19.000 -0.366 0.000 0.819 64 A HN 0.405 nan 8.150 nan 0.000 0.442 65 F N -0.517 119.126 119.950 -0.512 0.000 2.714 65 F HA 0.080 4.608 4.527 0.002 0.000 0.294 65 F C 2.401 178.031 175.800 -0.283 0.000 1.120 65 F CA 1.328 59.056 58.000 -0.454 0.000 1.398 65 F CB 0.296 38.878 39.000 -0.697 0.000 1.120 65 F HN 0.342 nan 8.300 nan 0.000 0.589 66 T N -4.582 109.887 114.554 -0.142 0.000 2.958 66 T HA 0.388 4.739 4.350 0.003 0.000 0.256 66 T C 1.675 176.363 174.700 -0.020 0.000 0.983 66 T CA 0.573 62.662 62.100 -0.017 0.000 0.924 66 T CB 0.432 69.344 68.868 0.074 0.000 1.136 66 T HN 0.290 nan 8.240 nan 0.000 0.506 67 G N 1.628 110.282 108.800 -0.243 0.000 2.148 67 G HA2 -0.289 3.673 3.960 0.003 0.000 0.254 67 G HA3 -0.289 3.673 3.960 0.003 0.000 0.254 67 G C -0.136 174.493 174.900 -0.453 0.000 0.981 67 G CA 0.318 45.218 45.100 -0.332 0.000 0.670 67 G HN 0.935 nan 8.290 nan 0.000 0.528 68 Q N 0.788 120.192 119.800 -0.660 0.000 2.289 68 Q HA 0.385 4.727 4.340 0.003 0.000 0.273 68 Q C -2.098 173.512 176.000 -0.649 0.000 1.029 68 Q CA -1.429 53.599 55.803 -1.291 0.000 0.896 68 Q CB 0.634 28.848 28.738 -0.872 0.000 1.182 68 Q HN 0.233 nan 8.270 nan 0.000 0.385 69 P HA -0.082 nan 4.420 nan 0.000 0.265 69 P C -0.905 176.256 177.300 -0.232 0.000 1.187 69 P CA 0.415 63.331 63.100 -0.308 0.000 0.766 69 P CB 0.483 31.985 31.700 -0.329 0.000 0.820 70 L N 5.330 126.420 121.223 -0.221 0.000 2.439 70 L HA 0.361 4.702 4.340 0.003 0.000 0.261 70 L C -1.602 175.204 176.870 -0.107 0.000 1.153 70 L CA -1.890 52.838 54.840 -0.187 0.000 0.808 70 L CB -0.021 41.884 42.059 -0.256 0.000 1.126 70 L HN 0.299 nan 8.230 nan 0.000 0.460 71 P HA 0.094 nan 4.420 nan 0.000 0.275 71 P C -1.434 175.861 177.300 -0.009 0.000 1.228 71 P CA -0.411 62.691 63.100 0.003 0.000 0.786 71 P CB 0.798 32.547 31.700 0.080 0.000 0.927 72 D N 1.112 121.509 120.400 -0.005 0.000 2.385 72 D HA 0.080 4.722 4.640 0.003 0.000 0.254 72 D C 0.309 176.614 176.300 0.009 0.000 1.053 72 D CA -0.357 53.638 54.000 -0.009 0.000 0.992 72 D CB 0.725 41.514 40.800 -0.019 0.000 1.145 72 D HN 0.055 nan 8.370 nan 0.000 0.523 73 D N 0.725 121.128 120.400 0.006 0.000 2.126 73 D HA -0.191 4.450 4.640 0.003 0.000 0.190 73 D C 1.933 178.241 176.300 0.014 0.000 1.001 73 D CA 2.668 56.675 54.000 0.011 0.000 0.841 73 D CB -0.782 40.021 40.800 0.004 0.000 0.949 73 D HN 0.602 nan 8.370 nan 0.000 0.446 74 A N 1.093 123.918 122.820 0.009 0.000 1.948 74 A HA -0.239 4.082 4.320 0.003 0.000 0.220 74 A C 1.777 179.371 177.584 0.018 0.000 1.177 74 A CA 2.030 54.073 52.037 0.010 0.000 0.636 74 A CB -0.488 18.515 19.000 0.005 0.000 0.815 74 A HN 0.119 nan 8.150 nan 0.000 0.449 75 D N -0.370 120.045 120.400 0.025 0.000 2.219 75 D HA -0.045 4.597 4.640 0.003 0.000 0.205 75 D C 1.520 177.858 176.300 0.064 0.000 0.970 75 D CA 0.890 54.914 54.000 0.041 0.000 0.851 75 D CB -0.131 40.695 40.800 0.043 0.000 0.943 75 D HN 0.485 nan 8.370 nan 0.000 0.488 76 L N 0.508 121.766 121.223 0.057 0.000 2.607 76 L HA 0.107 4.448 4.340 0.003 0.000 0.228 76 L C 0.587 177.464 176.870 0.012 0.000 1.123 76 L CA -0.205 54.670 54.840 0.057 0.000 0.890 76 L CB 0.292 42.392 42.059 0.068 0.000 1.103 76 L HN -0.234 nan 8.230 nan 0.000 0.468 77 R N 1.023 121.529 120.500 0.010 0.000 2.590 77 R HA 0.023 4.365 4.340 0.003 0.000 0.274 77 R C 0.834 177.128 176.300 -0.011 0.000 1.061 77 R CA 0.039 56.137 56.100 -0.002 0.000 1.081 77 R CB 0.525 30.826 30.300 0.002 0.000 0.984 77 R HN 0.084 nan 8.270 nan 0.000 0.448 78 K N 1.706 122.093 120.400 -0.021 0.000 2.439 78 K HA -0.118 4.204 4.320 0.003 0.000 0.197 78 K C 0.755 177.348 176.600 -0.012 0.000 1.041 78 K CA 1.134 57.405 56.287 -0.026 0.000 0.970 78 K CB 0.235 32.714 32.500 -0.034 0.000 0.773 78 K HN 0.484 nan 8.250 nan 0.000 0.479 79 E N 0.333 120.530 120.200 -0.005 0.000 2.489 79 E HA -0.016 4.335 4.350 0.003 0.000 0.193 79 E C 0.248 176.852 176.600 0.007 0.000 1.057 79 E CA 0.121 56.521 56.400 0.001 0.000 0.866 79 E CB 0.226 29.927 29.700 0.001 0.000 0.916 79 E HN 0.110 nan 8.360 nan 0.000 0.500 80 R N 0.469 120.975 120.500 0.010 0.000 2.604 80 R HA 0.421 4.763 4.340 0.003 0.000 0.287 80 R C -0.571 175.744 176.300 0.026 0.000 0.970 80 R CA -0.488 55.624 56.100 0.019 0.000 0.946 80 R CB 1.155 31.468 30.300 0.022 0.000 1.127 80 R HN -0.080 nan 8.270 nan 0.000 0.473 81 S N 1.550 117.271 115.700 0.036 0.000 2.585 81 S HA -0.027 4.444 4.470 0.003 0.000 0.273 81 S C -0.414 174.229 174.600 0.071 0.000 1.339 81 S CA -0.374 57.856 58.200 0.050 0.000 1.028 81 S CB 0.927 64.160 63.200 0.056 0.000 0.906 81 S HN 0.620 nan 8.310 nan 0.000 0.528 82 D N 1.964 122.421 120.400 0.095 0.000 2.470 82 D HA 0.162 4.804 4.640 0.003 0.000 0.226 82 D C 0.124 176.535 176.300 0.184 0.000 1.196 82 D CA 0.038 54.128 54.000 0.150 0.000 0.979 82 D CB -0.119 40.780 40.800 0.166 0.000 1.059 82 D HN 0.494 nan 8.370 nan 0.000 0.515 83 E N 1.516 121.795 120.200 0.131 0.000 2.447 83 E HA 0.425 4.777 4.350 0.003 0.000 0.251 83 E C 0.208 176.786 176.600 -0.037 0.000 0.910 83 E CA -1.271 55.179 56.400 0.083 0.000 0.841 83 E CB 0.887 30.617 29.700 0.050 0.000 1.403 83 E HN 0.189 nan 8.360 nan 0.000 0.400 84 I N 2.729 123.150 120.570 -0.247 0.000 2.775 84 I HA 0.008 4.180 4.170 0.003 0.000 0.290 84 I C -2.051 173.950 176.117 -0.193 0.000 1.203 84 I CA -1.424 59.581 61.300 -0.492 0.000 1.433 84 I CB -0.147 37.432 38.000 -0.701 0.000 1.354 84 I HN 0.135 nan 8.210 nan 0.000 0.579 85 P HA -0.063 nan 4.420 nan 0.000 0.265 85 P C 0.352 177.620 177.300 -0.054 0.000 1.187 85 P CA 0.098 63.171 63.100 -0.045 0.000 0.766 85 P CB 0.486 32.165 31.700 -0.035 0.000 0.820 86 E N 2.627 122.810 120.200 -0.028 0.000 2.085 86 E HA -0.196 4.156 4.350 0.003 0.000 0.194 86 E C 2.018 178.608 176.600 -0.016 0.000 0.994 86 E CA 1.941 58.329 56.400 -0.020 0.000 0.801 86 E CB -0.819 28.875 29.700 -0.009 0.000 0.743 86 E HN 0.535 nan 8.360 nan 0.000 0.453 87 A N 1.049 123.857 122.820 -0.021 0.000 1.972 87 A HA -0.089 4.233 4.320 0.003 0.000 0.219 87 A C 2.356 179.943 177.584 0.005 0.000 1.169 87 A CA 1.968 53.997 52.037 -0.013 0.000 0.635 87 A CB -0.432 18.551 19.000 -0.029 0.000 0.810 87 A HN 0.265 nan 8.150 nan 0.000 0.446 88 A N -0.177 122.632 122.820 -0.019 0.000 1.897 88 A HA -0.095 4.227 4.320 0.003 0.000 0.215 88 A C 2.092 179.753 177.584 0.128 0.000 1.181 88 A CA 1.632 53.692 52.037 0.038 0.000 0.620 88 A CB -0.389 18.573 19.000 -0.063 0.000 0.821 88 A HN 0.508 nan 8.150 nan 0.000 0.443 89 K N -0.566 119.844 120.400 0.016 0.000 2.063 89 K HA -0.211 4.111 4.320 0.003 0.000 0.208 89 K C 2.104 178.715 176.600 0.018 0.000 1.048 89 K CA 1.593 57.877 56.287 -0.004 0.000 0.928 89 K CB -0.121 32.365 32.500 -0.023 0.000 0.713 89 K HN 0.447 nan 8.250 nan 0.000 0.442 90 E N 1.302 121.518 120.200 0.027 0.000 2.049 90 E HA -0.185 4.167 4.350 0.003 0.000 0.198 90 E C 1.727 178.349 176.600 0.037 0.000 1.007 90 E CA 1.501 57.917 56.400 0.026 0.000 0.809 90 E CB -0.226 29.487 29.700 0.022 0.000 0.749 90 E HN 0.254 nan 8.360 nan 0.000 0.450 91 I N -0.278 120.345 120.570 0.088 0.000 2.286 91 I HA -0.288 3.884 4.170 0.003 0.000 0.248 91 I C 2.469 178.586 176.117 -0.001 0.000 1.115 91 I CA 1.107 62.468 61.300 0.101 0.000 1.392 91 I CB -0.242 37.926 38.000 0.279 0.000 1.065 91 I HN 0.182 nan 8.210 nan 0.000 0.418 92 M N -0.244 119.344 119.600 -0.020 0.000 2.086 92 M HA -0.195 4.286 4.480 0.003 0.000 0.261 92 M C 2.457 178.685 176.300 -0.120 0.000 1.067 92 M CA 1.861 57.052 55.300 -0.182 0.000 1.116 92 M CB -0.417 32.045 32.600 -0.230 0.000 1.348 92 M HN 0.052 nan 8.290 nan 0.000 0.407 93 R N 0.128 120.593 120.500 -0.059 0.000 2.096 93 R HA -0.129 4.213 4.340 0.003 0.000 0.235 93 R C 1.971 178.250 176.300 -0.035 0.000 1.127 93 R CA 1.330 57.407 56.100 -0.037 0.000 0.968 93 R CB -0.343 29.948 30.300 -0.015 0.000 0.861 93 R HN 0.502 nan 8.270 nan 0.000 0.440 94 E N 0.075 120.256 120.200 -0.032 0.000 2.265 94 E HA -0.128 4.223 4.350 0.003 0.000 0.196 94 E C 1.378 177.951 176.600 -0.044 0.000 0.996 94 E CA 0.936 57.319 56.400 -0.027 0.000 0.832 94 E CB 0.113 29.804 29.700 -0.015 0.000 0.756 94 E HN 0.341 nan 8.360 nan 0.000 0.491 95 M N -0.769 118.787 119.600 -0.073 0.000 2.419 95 M HA 0.191 4.673 4.480 0.003 0.000 0.252 95 M C 0.806 177.055 176.300 -0.086 0.000 1.143 95 M CA 0.212 55.455 55.300 -0.095 0.000 0.985 95 M CB 1.065 33.570 32.600 -0.158 0.000 1.489 95 M HN 0.155 nan 8.290 nan 0.000 0.484 96 G N 2.284 111.047 108.800 -0.062 0.000 2.176 96 G HA2 -0.243 3.719 3.960 0.003 0.000 0.252 96 G HA3 -0.243 3.719 3.960 0.003 0.000 0.252 96 G C -0.129 174.747 174.900 -0.040 0.000 1.024 96 G CA -0.055 45.020 45.100 -0.041 0.000 0.755 96 G HN 0.519 nan 8.290 nan 0.000 0.507 97 I N 0.213 120.738 120.570 -0.074 0.000 2.354 97 I HA 0.239 4.411 4.170 0.003 0.000 0.292 97 I C 0.517 176.620 176.117 -0.022 0.000 0.989 97 I CA -0.710 60.552 61.300 -0.064 0.000 1.188 97 I CB 1.666 39.539 38.000 -0.212 0.000 1.342 97 I HN 0.192 nan 8.210 nan 0.000 0.457 98 N N 8.074 126.807 118.700 0.054 0.000 2.401 98 N HA 0.194 4.936 4.740 0.003 0.000 0.255 98 N C -1.613 173.968 175.510 0.118 0.000 1.110 98 N CA -1.545 51.547 53.050 0.070 0.000 0.949 98 N CB 1.252 39.787 38.487 0.081 0.000 1.110 98 N HN 0.375 nan 8.380 nan 0.000 0.490 99 P HA -0.117 nan 4.420 nan 0.000 0.221 99 P C 0.381 177.780 177.300 0.165 0.000 1.150 99 P CA 1.084 64.235 63.100 0.086 0.000 0.800 99 P CB 0.370 32.068 31.700 -0.003 0.000 0.787 100 E N -0.194 120.083 120.200 0.128 0.000 2.274 100 E HA -0.063 4.288 4.350 0.003 0.000 0.194 100 E C 1.688 178.374 176.600 0.142 0.000 0.996 100 E CA 1.572 58.044 56.400 0.120 0.000 0.840 100 E CB -0.957 28.791 29.700 0.079 0.000 0.772 100 E HN 0.433 nan 8.360 nan 0.000 0.491 101 T N -3.454 111.203 114.554 0.172 0.000 3.085 101 T HA 0.032 4.384 4.350 0.003 0.000 0.264 101 T C 0.342 175.170 174.700 0.213 0.000 1.019 101 T CA -0.605 61.585 62.100 0.150 0.000 0.910 101 T CB -0.183 68.747 68.868 0.105 0.000 1.059 101 T HN 0.141 nan 8.240 nan 0.000 0.542 102 W N 2.682 124.043 121.300 0.102 0.000 2.216 102 W HA 0.381 5.042 4.660 0.003 0.000 0.326 102 W C -0.983 175.678 176.519 0.237 0.000 1.319 102 W CA -0.120 57.319 57.345 0.157 0.000 1.213 102 W CB 0.487 30.037 29.460 0.151 0.000 1.171 102 W HN 0.272 nan 8.180 nan 0.000 0.557 103 E N 5.091 125.040 120.200 -0.419 0.000 2.171 103 E HA 0.304 4.656 4.350 0.003 0.000 0.271 103 E C -1.120 175.319 176.600 -0.268 0.000 0.916 103 E CA -0.496 55.736 56.400 -0.281 0.000 0.774 103 E CB 1.836 31.383 29.700 -0.255 0.000 1.128 103 E HN 0.376 nan 8.360 nan 0.000 0.403 104 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 104 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 104 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 104 Y CB 0.000 38.642 38.460 0.304 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758