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 1dcp_1_A DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.315 175.328 -0.021 0.000 0.993 6 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 6 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 7 R N 2.912 123.438 120.500 0.044 0.000 2.998 7 R HA 0.008 4.347 4.340 -0.000 0.000 0.274 7 R C -0.249 176.063 176.300 0.020 0.000 1.393 7 R CA -0.028 56.087 56.100 0.025 0.000 0.983 7 R CB -0.630 29.675 30.300 0.008 0.000 1.111 7 R HN 0.347 nan 8.270 nan 0.000 0.514 8 L N 2.926 124.166 121.223 0.028 0.000 3.174 8 L HA -0.251 4.089 4.340 -0.000 0.000 0.362 8 L C 1.139 178.015 176.870 0.010 0.000 1.188 8 L CA 0.955 55.806 54.840 0.018 0.000 0.810 8 L CB -0.358 41.703 42.059 0.005 0.000 1.129 8 L HN 0.713 nan 8.230 nan 0.000 0.615 9 S N 2.612 118.318 115.700 0.010 0.000 2.617 9 S HA 0.351 4.820 4.470 -0.000 0.000 0.259 9 S C 1.069 175.672 174.600 0.005 0.000 1.301 9 S CA -0.165 58.038 58.200 0.005 0.000 0.984 9 S CB 1.587 64.790 63.200 0.004 0.000 0.954 9 S HN 0.682 nan 8.310 nan 0.000 0.572 10 A N 0.185 123.008 122.820 0.004 0.000 2.066 10 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 10 A C 2.137 179.724 177.584 0.005 0.000 1.157 10 A CA 0.976 53.016 52.037 0.005 0.000 0.670 10 A CB -0.763 18.240 19.000 0.005 0.000 0.804 10 A HN 0.919 nan 8.150 nan 0.000 0.453 11 E N -0.150 120.052 120.200 0.003 0.000 2.046 11 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 11 E C 1.919 178.520 176.600 0.002 0.000 0.982 11 E CA 1.141 57.543 56.400 0.003 0.000 0.800 11 E CB -0.122 29.580 29.700 0.002 0.000 0.756 11 E HN 0.732 nan 8.360 nan 0.000 0.449 12 E N 0.745 120.947 120.200 0.002 0.000 2.058 12 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 12 E C 2.171 178.769 176.600 -0.003 0.000 0.997 12 E CA 0.906 57.306 56.400 -0.001 0.000 0.801 12 E CB -0.073 29.628 29.700 0.001 0.000 0.746 12 E HN 0.151 nan 8.360 nan 0.000 0.450 13 R N 1.001 121.501 120.500 0.000 0.000 2.094 13 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 13 R C 1.926 178.228 176.300 0.004 0.000 1.137 13 R CA 1.613 57.714 56.100 0.002 0.000 0.943 13 R CB -0.524 29.781 30.300 0.008 0.000 0.850 13 R HN 0.216 nan 8.270 nan 0.000 0.433 14 D N 0.518 120.921 120.400 0.006 0.000 2.158 14 D HA -0.180 4.459 4.640 -0.000 0.000 0.197 14 D C 2.341 178.644 176.300 0.005 0.000 0.995 14 D CA 2.013 56.017 54.000 0.007 0.000 0.846 14 D CB -0.163 40.641 40.800 0.006 0.000 0.941 14 D HN 0.519 nan 8.370 nan 0.000 0.456 15 Q N -0.054 119.746 119.800 0.001 0.000 2.302 15 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 15 Q C 2.302 178.299 176.000 -0.005 0.000 0.936 15 Q CA 0.431 56.233 55.803 -0.002 0.000 0.886 15 Q CB -0.352 28.384 28.738 -0.004 0.000 0.986 15 Q HN 0.335 nan 8.270 nan 0.000 0.487 16 L N -0.856 120.361 121.223 -0.010 0.000 2.349 16 L HA 0.151 4.491 4.340 -0.000 0.000 0.200 16 L C 2.559 179.419 176.870 -0.017 0.000 1.064 16 L CA 0.277 55.105 54.840 -0.020 0.000 0.821 16 L CB -0.181 41.859 42.059 -0.033 0.000 1.027 16 L HN 0.274 nan 8.230 nan 0.000 0.476 17 L N 0.278 121.496 121.223 -0.008 0.000 2.051 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 17 L C -0.374 176.511 176.870 0.025 0.000 1.076 17 L CA 1.404 56.248 54.840 0.006 0.000 0.758 17 L CB -2.198 39.873 42.059 0.021 0.000 0.890 17 L HN 0.197 nan 8.230 nan 0.000 0.433 18 P HA -0.259 nan 4.420 nan 0.000 0.216 18 P C 1.001 178.323 177.300 0.038 0.000 1.151 18 P CA 1.976 65.093 63.100 0.028 0.000 0.953 18 P CB -0.183 31.528 31.700 0.018 0.000 0.789 19 N N -1.316 117.402 118.700 0.030 0.000 2.192 19 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 19 N C 1.739 177.293 175.510 0.072 0.000 1.013 19 N CA 0.845 53.919 53.050 0.040 0.000 0.863 19 N CB -0.530 37.973 38.487 0.027 0.000 0.990 19 N HN 0.114 nan 8.380 nan 0.000 0.430 20 L N 0.133 121.397 121.223 0.069 0.000 2.049 20 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 20 L C 2.318 179.318 176.870 0.216 0.000 1.074 20 L CA 0.918 55.836 54.840 0.129 0.000 0.749 20 L CB -0.310 41.740 42.059 -0.015 0.000 0.907 20 L HN 0.122 nan 8.230 nan 0.000 0.439 21 R N 0.226 120.811 120.500 0.141 0.000 2.096 21 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 21 R C 2.394 178.751 176.300 0.096 0.000 1.139 21 R CA 1.536 57.711 56.100 0.125 0.000 0.952 21 R CB -0.664 29.685 30.300 0.082 0.000 0.854 21 R HN 0.372 nan 8.270 nan 0.000 0.436 22 A N 0.914 123.780 122.820 0.077 0.000 1.948 22 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 22 A C 2.223 179.836 177.584 0.049 0.000 1.177 22 A CA 2.009 54.077 52.037 0.053 0.000 0.636 22 A CB -0.560 18.468 19.000 0.046 0.000 0.815 22 A HN 0.274 nan 8.150 nan 0.000 0.449 23 V N -4.037 115.930 119.914 0.088 0.000 3.623 23 V HA 0.521 4.641 4.120 -0.000 0.000 0.271 23 V C 1.429 177.501 176.094 -0.036 0.000 1.248 23 V CA 0.773 63.107 62.300 0.058 0.000 1.156 23 V CB -0.765 31.126 31.823 0.115 0.000 0.870 23 V HN 1.408 nan 8.190 nan 0.000 0.453 24 G N -1.567 107.223 108.800 -0.016 0.000 2.192 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.193 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.193 24 G C -0.337 174.477 174.900 -0.144 0.000 0.999 24 G CA -0.379 44.639 45.100 -0.135 0.000 0.659 24 G HN 0.479 nan 8.290 nan 0.000 0.503 25 W N 1.643 122.913 121.300 -0.050 0.000 2.218 25 W HA 0.655 5.315 4.660 -0.000 0.000 0.326 25 W C 0.494 177.040 176.519 0.045 0.000 1.276 25 W CA -0.184 57.159 57.345 -0.003 0.000 1.210 25 W CB 0.595 30.076 29.460 0.035 0.000 1.143 25 W HN -0.022 nan 8.180 nan 0.000 0.563 26 N N 1.898 120.811 118.700 0.356 0.000 2.265 26 N HA 0.260 5.000 4.740 -0.000 0.000 0.300 26 N C -1.236 174.446 175.510 0.287 0.000 1.148 26 N CA -0.827 52.388 53.050 0.274 0.000 0.772 26 N CB 2.024 40.658 38.487 0.245 0.000 1.434 26 N HN 0.451 nan 8.380 nan 0.000 0.481 27 E N 1.149 121.461 120.200 0.187 0.000 2.216 27 E HA 0.378 4.728 4.350 -0.000 0.000 0.279 27 E C -0.332 176.334 176.600 0.110 0.000 0.997 27 E CA -0.507 55.982 56.400 0.147 0.000 0.817 27 E CB 1.786 31.546 29.700 0.101 0.000 1.096 27 E HN 0.260 nan 8.360 nan 0.000 0.393 28 L N 2.807 124.086 121.223 0.094 0.000 2.292 28 L HA 0.223 4.562 4.340 -0.000 0.000 0.284 28 L C 0.280 177.163 176.870 0.021 0.000 1.065 28 L CA -0.397 54.466 54.840 0.039 0.000 0.806 28 L CB 0.708 42.784 42.059 0.028 0.000 1.175 28 L HN 0.469 nan 8.230 nan 0.000 0.431 29 E N 1.964 122.165 120.200 0.001 0.000 2.259 29 E HA 0.368 4.718 4.350 -0.000 0.000 0.281 29 E C 0.706 177.301 176.600 -0.008 0.000 1.037 29 E CA 0.527 56.927 56.400 -0.001 0.000 0.854 29 E CB 1.138 30.834 29.700 -0.007 0.000 1.051 29 E HN 0.874 nan 8.360 nan 0.000 0.409 30 G N 3.665 112.464 108.800 -0.001 0.000 2.541 30 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.201 30 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.201 30 G C 0.037 174.939 174.900 0.004 0.000 1.026 30 G CA -0.013 45.084 45.100 -0.004 0.000 0.687 30 G HN 0.580 nan 8.290 nan 0.000 0.492 31 R N 0.009 120.514 120.500 0.009 0.000 2.663 31 R HA 0.564 4.904 4.340 -0.000 0.000 0.267 31 R C -2.017 174.296 176.300 0.023 0.000 1.038 31 R CA -0.621 55.488 56.100 0.015 0.000 0.886 31 R CB 0.976 31.286 30.300 0.017 0.000 1.249 31 R HN -0.023 nan 8.270 nan 0.000 0.463 32 D N 1.451 121.862 120.400 0.018 0.000 2.498 32 D HA 0.409 5.048 4.640 -0.000 0.000 0.229 32 D C -1.138 175.180 176.300 0.030 0.000 1.188 32 D CA 0.438 54.451 54.000 0.022 0.000 1.028 32 D CB 0.281 41.087 40.800 0.011 0.000 1.087 32 D HN 0.720 nan 8.370 nan 0.000 0.510 33 A N 2.904 125.761 122.820 0.060 0.000 2.604 33 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 33 A C -0.640 177.043 177.584 0.165 0.000 1.067 33 A CA -0.920 51.175 52.037 0.096 0.000 0.683 33 A CB 0.990 20.049 19.000 0.099 0.000 1.281 33 A HN 0.421 nan 8.150 nan 0.000 0.407 34 I N -1.106 119.602 120.570 0.229 0.000 2.750 34 I HA 0.970 5.140 4.170 -0.000 0.000 0.308 34 I C -0.807 175.687 176.117 0.629 0.000 1.016 34 I CA -0.803 60.721 61.300 0.372 0.000 1.098 34 I CB 1.915 40.112 38.000 0.329 0.000 1.279 34 I HN 0.758 nan 8.210 nan 0.000 0.454 35 F N 3.747 123.986 119.950 0.482 0.000 2.629 35 F HA 0.777 5.304 4.527 -0.001 0.000 0.316 35 F C -1.306 174.513 175.800 0.032 0.000 1.081 35 F CA -0.660 57.554 58.000 0.356 0.000 0.954 35 F CB 1.998 41.113 39.000 0.191 0.000 1.337 35 F HN 0.768 nan 8.300 nan 0.000 0.474 36 K N 3.054 122.641 120.400 -1.354 0.000 2.600 36 K HA 0.259 4.579 4.320 -0.000 0.000 0.262 36 K C -2.205 173.664 176.600 -1.218 0.000 0.935 36 K CA -0.662 54.704 56.287 -1.535 0.000 0.866 36 K CB 1.649 32.880 32.500 -2.115 0.000 1.354 36 K HN 0.833 nan 8.250 nan 0.000 0.419 37 Q N 3.956 123.166 119.800 -0.984 0.000 2.325 37 Q HA 0.488 4.828 4.340 -0.000 0.000 0.262 37 Q C -1.647 174.020 176.000 -0.554 0.000 0.968 37 Q CA -0.472 55.038 55.803 -0.488 0.000 0.877 37 Q CB 0.752 29.433 28.738 -0.095 0.000 1.253 37 Q HN 0.304 nan 8.270 nan 0.000 0.448 38 F N 1.747 121.437 119.950 -0.433 0.000 2.458 38 F HA 0.468 4.994 4.527 -0.001 0.000 0.330 38 F C 0.133 175.606 175.800 -0.544 0.000 1.082 38 F CA -0.796 56.872 58.000 -0.554 0.000 0.995 38 F CB 1.619 40.172 39.000 -0.745 0.000 1.170 38 F HN 0.620 nan 8.300 nan 0.000 0.478 39 H N 2.715 121.402 119.070 -0.638 0.000 2.689 39 H HA 0.492 5.048 4.556 -0.001 0.000 0.346 39 H C -1.735 173.104 175.328 -0.815 0.000 1.037 39 H CA -0.624 55.109 56.048 -0.524 0.000 1.234 39 H CB 1.318 30.906 29.762 -0.289 0.000 1.572 39 H HN 0.497 nan 8.280 nan 0.000 0.524 40 F N 2.081 121.692 119.950 -0.565 0.000 2.618 40 F HA 0.227 4.754 4.527 -0.001 0.000 0.332 40 F C 1.653 177.236 175.800 -0.360 0.000 1.061 40 F CA -0.936 56.851 58.000 -0.356 0.000 0.974 40 F CB 1.341 40.146 39.000 -0.325 0.000 1.310 40 F HN 0.438 nan 8.300 nan 0.000 0.491 41 K N -0.182 120.243 120.400 0.042 0.000 2.211 41 K HA -0.068 4.251 4.320 -0.000 0.000 0.203 41 K C -0.676 175.903 176.600 -0.035 0.000 1.050 41 K CA 1.761 58.061 56.287 0.022 0.000 0.945 41 K CB -0.099 32.430 32.500 0.049 0.000 0.732 41 K HN 0.802 nan 8.250 nan 0.000 0.451 42 D N -3.177 117.147 120.400 -0.127 0.000 2.779 42 D HA -0.019 4.621 4.640 -0.000 0.000 0.331 42 D C 0.125 176.170 176.300 -0.426 0.000 1.331 42 D CA -0.727 53.094 54.000 -0.298 0.000 0.866 42 D CB -0.436 40.322 40.800 -0.070 0.000 1.409 42 D HN -0.120 nan 8.370 nan 0.000 0.486 43 F N 0.659 120.189 119.950 -0.701 0.000 2.259 43 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 43 F C 1.748 177.438 175.800 -0.183 0.000 1.088 43 F CA 1.480 59.214 58.000 -0.443 0.000 1.358 43 F CB -0.212 38.651 39.000 -0.228 0.000 1.040 43 F HN 0.433 nan 8.300 nan 0.000 0.505 44 N N 0.944 119.491 118.700 -0.254 0.000 2.043 44 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 44 N C 2.088 177.406 175.510 -0.321 0.000 1.037 44 N CA 1.700 54.593 53.050 -0.260 0.000 0.851 44 N CB -0.206 38.224 38.487 -0.095 0.000 1.027 44 N HN 0.315 nan 8.380 nan 0.000 0.422 45 R N 0.453 120.770 120.500 -0.305 0.000 2.073 45 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 45 R C 2.439 178.323 176.300 -0.694 0.000 1.134 45 R CA 1.465 57.330 56.100 -0.392 0.000 0.952 45 R CB -0.483 29.643 30.300 -0.291 0.000 0.850 45 R HN 0.284 nan 8.270 nan 0.000 0.433 46 A N 0.450 122.819 122.820 -0.753 0.000 1.873 46 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 46 A C 2.042 179.279 177.584 -0.578 0.000 1.193 46 A CA 1.590 53.142 52.037 -0.809 0.000 0.629 46 A CB -0.802 17.980 19.000 -0.363 0.000 0.826 46 A HN 0.390 nan 8.150 nan 0.000 0.447 47 F N 0.683 120.156 119.950 -0.796 0.000 2.186 47 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 47 F C 2.396 177.925 175.800 -0.451 0.000 1.090 47 F CA 1.291 58.861 58.000 -0.718 0.000 1.307 47 F CB -0.488 37.871 39.000 -1.068 0.000 1.019 47 F HN 0.234 nan 8.300 nan 0.000 0.489 48 G N -0.496 108.102 108.800 -0.336 0.000 2.422 48 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 48 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 48 G C 1.617 176.346 174.900 -0.285 0.000 1.146 48 G CA 0.804 45.753 45.100 -0.251 0.000 0.769 48 G HN 0.429 nan 8.290 nan 0.000 0.547 49 F N 1.326 120.967 119.950 -0.515 0.000 2.075 49 F HA -0.026 4.500 4.527 -0.000 0.000 0.297 49 F C 2.721 178.298 175.800 -0.372 0.000 1.113 49 F CA 1.783 59.507 58.000 -0.460 0.000 1.218 49 F CB -0.277 38.295 39.000 -0.713 0.000 0.984 49 F HN 0.090 nan 8.300 nan 0.000 0.472 50 M N -0.070 119.108 119.600 -0.703 0.000 2.149 50 M HA -0.233 4.246 4.480 -0.000 0.000 0.261 50 M C 1.941 177.881 176.300 -0.600 0.000 1.064 50 M CA 2.297 57.048 55.300 -0.915 0.000 1.102 50 M CB -0.756 31.066 32.600 -1.297 0.000 1.369 50 M HN 0.173 nan 8.290 nan 0.000 0.408 51 T N 0.031 114.191 114.554 -0.658 0.000 2.674 51 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 51 T C 1.811 176.396 174.700 -0.192 0.000 1.039 51 T CA 1.254 63.117 62.100 -0.394 0.000 1.150 51 T CB -0.317 68.345 68.868 -0.343 0.000 0.864 51 T HN 0.406 nan 8.240 nan 0.000 0.427 52 R N 0.476 120.871 120.500 -0.175 0.000 2.081 52 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 52 R C 2.555 178.882 176.300 0.046 0.000 1.131 52 R CA 1.018 57.101 56.100 -0.027 0.000 0.960 52 R CB -0.883 29.425 30.300 0.013 0.000 0.856 52 R HN 0.265 nan 8.270 nan 0.000 0.436 53 V N 1.330 121.212 119.914 -0.053 0.000 2.261 53 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 53 V C 2.579 178.647 176.094 -0.043 0.000 1.047 53 V CA 1.969 64.264 62.300 -0.009 0.000 1.015 53 V CB -0.901 30.859 31.823 -0.104 0.000 0.642 53 V HN 0.400 nan 8.190 nan 0.000 0.446 54 A N -0.147 122.719 122.820 0.078 0.000 1.903 54 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 54 A C 2.240 179.806 177.584 -0.031 0.000 1.191 54 A CA 2.365 54.453 52.037 0.084 0.000 0.638 54 A CB -0.703 18.366 19.000 0.115 0.000 0.823 54 A HN 0.510 nan 8.150 nan 0.000 0.451 55 L N -1.149 120.039 121.223 -0.059 0.000 2.017 55 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 55 L C 2.987 179.757 176.870 -0.167 0.000 1.073 55 L CA 1.571 56.362 54.840 -0.082 0.000 0.745 55 L CB -0.457 41.569 42.059 -0.055 0.000 0.894 55 L HN 0.398 nan 8.230 nan 0.000 0.432 56 Q N -0.424 119.204 119.800 -0.286 0.000 2.050 56 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 56 Q C 2.423 178.200 176.000 -0.372 0.000 0.980 56 Q CA 1.759 57.272 55.803 -0.484 0.000 0.840 56 Q CB -0.402 27.708 28.738 -1.046 0.000 0.898 56 Q HN 0.541 nan 8.270 nan 0.000 0.424 57 A N 1.463 124.081 122.820 -0.338 0.000 1.896 57 A HA -0.256 4.063 4.320 -0.000 0.000 0.220 57 A C 2.018 179.333 177.584 -0.448 0.000 1.206 57 A CA 1.879 53.666 52.037 -0.417 0.000 0.647 57 A CB -0.558 18.205 19.000 -0.396 0.000 0.828 57 A HN 0.294 nan 8.150 nan 0.000 0.455 58 E N -0.514 119.548 120.200 -0.230 0.000 2.051 58 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 58 E C 2.067 178.609 176.600 -0.096 0.000 0.991 58 E CA 1.526 57.878 56.400 -0.079 0.000 0.799 58 E CB -0.330 29.376 29.700 0.009 0.000 0.748 58 E HN 0.741 nan 8.360 nan 0.000 0.449 59 K N 0.567 120.887 120.400 -0.134 0.000 2.063 59 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 59 K C 2.260 178.785 176.600 -0.124 0.000 1.048 59 K CA 1.096 57.310 56.287 -0.121 0.000 0.928 59 K CB -0.074 32.337 32.500 -0.148 0.000 0.713 59 K HN 0.072 nan 8.250 nan 0.000 0.442 60 L N -0.326 120.793 121.223 -0.172 0.000 2.209 60 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 60 L C 0.370 177.176 176.870 -0.108 0.000 1.094 60 L CA 0.553 55.302 54.840 -0.152 0.000 0.790 60 L CB -0.153 41.792 42.059 -0.189 0.000 0.932 60 L HN 0.350 nan 8.230 nan 0.000 0.447 61 D N -0.320 119.991 120.400 -0.148 0.000 2.846 61 D HA -0.220 4.420 4.640 -0.000 0.000 0.231 61 D C -0.277 175.988 176.300 -0.058 0.000 1.102 61 D CA 0.601 54.571 54.000 -0.050 0.000 0.744 61 D CB -1.300 39.528 40.800 0.048 0.000 1.092 61 D HN 0.515 nan 8.370 nan 0.000 0.437 62 H N -0.091 118.687 119.070 -0.487 0.000 3.108 62 H HA 0.486 5.042 4.556 -0.000 0.000 0.329 62 H C -0.839 174.154 175.328 -0.558 0.000 0.978 62 H CA -0.527 55.326 56.048 -0.326 0.000 1.413 62 H CB 0.593 30.234 29.762 -0.201 0.000 1.670 62 H HN 0.111 nan 8.280 nan 0.000 0.512 63 H N 4.258 123.126 119.070 -0.335 0.000 2.533 63 H HA 0.428 4.983 4.556 -0.000 0.000 0.343 63 H C -2.194 172.902 175.328 -0.387 0.000 1.160 63 H CA -2.077 53.780 56.048 -0.318 0.000 1.218 63 H CB 0.885 30.523 29.762 -0.206 0.000 1.566 63 H HN 0.506 nan 8.280 nan 0.000 0.522 64 P HA 0.239 nan 4.420 nan 0.000 0.281 64 P C -0.741 176.373 177.300 -0.309 0.000 1.264 64 P CA -0.737 62.112 63.100 -0.418 0.000 0.824 64 P CB 1.319 32.473 31.700 -0.909 0.000 1.092 65 E N 0.911 121.065 120.200 -0.076 0.000 2.070 65 E HA 0.286 4.635 4.350 -0.000 0.000 0.261 65 E C -1.058 175.727 176.600 0.309 0.000 0.926 65 E CA -0.493 55.989 56.400 0.136 0.000 0.760 65 E CB 0.338 30.160 29.700 0.203 0.000 1.133 65 E HN 0.331 nan 8.360 nan 0.000 0.420 66 W N 3.448 124.909 121.300 0.268 0.000 2.864 66 W HA 0.606 5.266 4.660 -0.000 0.000 0.343 66 W C -1.553 175.193 176.519 0.378 0.000 1.109 66 W CA -2.040 55.502 57.345 0.328 0.000 1.192 66 W CB -0.120 29.499 29.460 0.265 0.000 1.426 66 W HN 0.208 nan 8.180 nan 0.000 0.529 67 F N 3.169 123.424 119.950 0.509 0.000 2.532 67 F HA 0.561 5.088 4.527 -0.001 0.000 0.321 67 F C -0.666 175.306 175.800 0.286 0.000 1.089 67 F CA -0.927 57.290 58.000 0.362 0.000 0.926 67 F CB 1.540 40.784 39.000 0.405 0.000 1.168 67 F HN 0.536 nan 8.300 nan 0.000 0.459 68 N N 4.448 122.892 118.700 -0.426 0.000 2.260 68 N HA 0.555 5.295 4.740 -0.000 0.000 0.293 68 N C -2.419 172.788 175.510 -0.506 0.000 1.058 68 N CA -0.421 52.458 53.050 -0.286 0.000 0.824 68 N CB 2.505 40.931 38.487 -0.103 0.000 1.551 68 N HN 0.663 nan 8.380 nan 0.000 0.475 69 V N 5.906 125.701 119.914 -0.198 0.000 2.498 69 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 69 V C -0.087 176.092 176.094 0.141 0.000 1.015 69 V CA -0.085 62.171 62.300 -0.074 0.000 0.867 69 V CB -0.221 31.614 31.823 0.021 0.000 1.025 69 V HN 0.958 nan 8.190 nan 0.000 0.441 70 Y N 5.461 125.743 120.300 -0.029 0.000 2.819 70 Y HA -0.395 4.155 4.550 0.000 0.000 0.471 70 Y C 1.451 177.482 175.900 0.217 0.000 1.144 70 Y CA 2.849 60.978 58.100 0.049 0.000 2.720 70 Y CB -0.834 37.628 38.460 0.003 0.000 1.169 70 Y HN 0.860 nan 8.280 nan 0.000 0.619 71 N N 1.804 120.415 118.700 -0.150 0.000 2.230 71 N HA 0.125 4.865 4.740 -0.000 0.000 0.202 71 N C -0.827 174.607 175.510 -0.128 0.000 1.119 71 N CA 0.699 53.582 53.050 -0.278 0.000 0.851 71 N CB 0.089 38.284 38.487 -0.487 0.000 0.990 71 N HN 0.626 nan 8.380 nan 0.000 0.497 72 K N -0.136 120.263 120.400 -0.003 0.000 2.375 72 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 72 K C -1.207 175.406 176.600 0.021 0.000 0.942 72 K CA -0.973 55.308 56.287 -0.009 0.000 0.806 72 K CB 2.707 35.227 32.500 0.032 0.000 1.227 72 K HN -0.116 nan 8.250 nan 0.000 0.430 73 V N 1.466 121.387 119.914 0.012 0.000 2.686 73 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 73 V C -1.794 174.341 176.094 0.069 0.000 1.065 73 V CA -0.491 61.875 62.300 0.110 0.000 0.894 73 V CB 1.404 33.381 31.823 0.256 0.000 1.004 73 V HN 0.885 nan 8.190 nan 0.000 0.424 74 H N 6.143 125.474 119.070 0.435 0.000 2.517 74 H HA 0.682 5.237 4.556 -0.001 0.000 0.317 74 H C -0.211 175.376 175.328 0.433 0.000 1.080 74 H CA -0.331 55.928 56.048 0.352 0.000 1.301 74 H CB 1.485 31.550 29.762 0.504 0.000 1.425 74 H HN 0.673 nan 8.280 nan 0.000 0.471 75 I N 2.594 123.385 120.570 0.369 0.000 2.474 75 I HA 0.304 4.473 4.170 -0.000 0.000 0.294 75 I C -0.325 176.098 176.117 0.510 0.000 1.005 75 I CA -0.538 61.054 61.300 0.487 0.000 1.113 75 I CB 2.062 40.400 38.000 0.563 0.000 1.289 75 I HN 0.546 nan 8.210 nan 0.000 0.436 76 T N 6.941 121.780 114.554 0.475 0.000 2.840 76 T HA 0.619 4.968 4.350 -0.000 0.000 0.287 76 T C -0.491 174.388 174.700 0.299 0.000 0.991 76 T CA -0.482 61.894 62.100 0.460 0.000 0.964 76 T CB 1.136 70.250 68.868 0.410 0.000 0.954 76 T HN 0.255 nan 8.240 nan 0.000 0.438 77 L N 2.161 123.558 121.223 0.289 0.000 2.346 77 L HA 0.909 5.249 4.340 -0.000 0.000 0.276 77 L C 0.199 177.125 176.870 0.093 0.000 1.006 77 L CA -0.635 54.290 54.840 0.142 0.000 0.817 77 L CB 1.974 44.095 42.059 0.102 0.000 1.272 77 L HN 0.568 nan 8.230 nan 0.000 0.421 78 S N -0.043 115.667 115.700 0.017 0.000 2.565 78 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 78 S C -1.129 173.390 174.600 -0.136 0.000 1.144 78 S CA -0.544 57.620 58.200 -0.060 0.000 0.849 78 S CB 2.076 65.195 63.200 -0.135 0.000 1.103 78 S HN 0.573 nan 8.310 nan 0.000 0.455 79 T N 2.911 117.416 114.554 -0.081 0.000 2.770 79 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 79 T C 0.726 175.343 174.700 -0.138 0.000 0.997 79 T CA -0.210 61.892 62.100 0.003 0.000 0.949 79 T CB 0.630 69.580 68.868 0.135 0.000 0.941 79 T HN 0.616 nan 8.240 nan 0.000 0.457 80 H N 1.843 120.949 119.070 0.061 0.000 2.289 80 H HA -0.141 4.414 4.556 -0.000 0.000 0.296 80 H C 2.166 177.524 175.328 0.050 0.000 1.091 80 H CA 2.076 58.149 56.048 0.042 0.000 1.274 80 H CB 0.098 29.872 29.762 0.021 0.000 1.364 80 H HN 0.670 nan 8.280 nan 0.000 0.490 81 E N -0.249 120.040 120.200 0.148 0.000 2.119 81 E HA -0.280 4.069 4.350 -0.000 0.000 0.221 81 E C 1.583 178.225 176.600 0.071 0.000 1.062 81 E CA 2.146 58.608 56.400 0.104 0.000 0.894 81 E CB -0.137 29.627 29.700 0.107 0.000 0.785 81 E HN 0.688 nan 8.360 nan 0.000 0.472 82 C N -1.403 117.931 119.300 0.057 0.000 2.589 82 C HA 0.783 5.243 4.460 -0.000 0.000 0.307 82 C C 1.025 176.025 174.990 0.018 0.000 1.328 82 C CA -0.456 58.583 59.018 0.034 0.000 1.742 82 C CB -0.725 27.038 27.740 0.038 0.000 2.037 82 C HN 0.446 nan 8.230 nan 0.000 0.592 83 A N -0.342 122.486 122.820 0.014 0.000 2.665 83 A HA 0.279 4.599 4.320 -0.000 0.000 0.301 83 A C 0.924 178.498 177.584 -0.016 0.000 1.509 83 A CA 1.471 53.506 52.037 -0.004 0.000 0.789 83 A CB -1.652 17.357 19.000 0.016 0.000 1.024 83 A HN 2.324 nan 8.150 nan 0.000 0.460 84 G N -2.259 106.526 108.800 -0.025 0.000 2.428 84 G HA2 0.518 4.478 3.960 -0.000 0.000 0.304 84 G HA3 0.518 4.478 3.960 -0.000 0.000 0.304 84 G C -0.597 174.299 174.900 -0.007 0.000 1.303 84 G CA -0.549 44.542 45.100 -0.014 0.000 0.825 84 G HN 0.749 nan 8.290 nan 0.000 0.484 85 L N 1.104 122.329 121.223 0.003 0.000 2.461 85 L HA 0.504 4.843 4.340 -0.000 0.000 0.272 85 L C 0.997 177.865 176.870 -0.003 0.000 1.197 85 L CA 0.278 55.119 54.840 0.002 0.000 0.836 85 L CB 1.197 43.258 42.059 0.003 0.000 1.105 85 L HN 0.856 nan 8.230 nan 0.000 0.477 86 S N 0.464 116.148 115.700 -0.026 0.000 2.671 86 S HA 0.227 4.697 4.470 -0.000 0.000 0.277 86 S C 0.457 174.997 174.600 -0.100 0.000 1.165 86 S CA -0.767 57.407 58.200 -0.042 0.000 0.822 86 S CB 1.543 64.728 63.200 -0.026 0.000 1.150 86 S HN 0.656 nan 8.310 nan 0.000 0.479 87 E N 0.637 120.773 120.200 -0.107 0.000 2.114 87 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 87 E C 2.101 178.586 176.600 -0.192 0.000 1.008 87 E CA 1.936 58.255 56.400 -0.134 0.000 0.810 87 E CB -0.113 29.505 29.700 -0.138 0.000 0.739 87 E HN 0.560 nan 8.360 nan 0.000 0.456 88 R N 0.374 120.706 120.500 -0.279 0.000 2.088 88 R HA -0.153 4.186 4.340 -0.000 0.000 0.232 88 R C 2.061 178.106 176.300 -0.425 0.000 1.136 88 R CA 1.591 57.421 56.100 -0.450 0.000 0.926 88 R CB -0.506 29.311 30.300 -0.804 0.000 0.837 88 R HN 0.254 nan 8.270 nan 0.000 0.429 89 D N 0.669 120.862 120.400 -0.345 0.000 2.203 89 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 89 D C 1.923 178.104 176.300 -0.198 0.000 0.997 89 D CA 1.119 55.047 54.000 -0.120 0.000 0.863 89 D CB -0.088 40.699 40.800 -0.022 0.000 0.928 89 D HN 0.171 nan 8.370 nan 0.000 0.458 90 I N 1.441 121.893 120.570 -0.197 0.000 2.133 90 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 90 I C 1.991 178.009 176.117 -0.165 0.000 1.074 90 I CA 0.976 62.161 61.300 -0.191 0.000 1.342 90 I CB -1.101 36.815 38.000 -0.140 0.000 1.053 90 I HN -0.030 nan 8.210 nan 0.000 0.404 91 N N 1.270 119.884 118.700 -0.144 0.000 2.037 91 N HA -0.221 4.519 4.740 -0.000 0.000 0.196 91 N C 1.821 177.302 175.510 -0.048 0.000 1.034 91 N CA 1.190 54.182 53.050 -0.097 0.000 0.861 91 N CB -0.903 37.506 38.487 -0.131 0.000 1.039 91 N HN 0.185 nan 8.380 nan 0.000 0.427 92 L N 1.027 122.194 121.223 -0.093 0.000 1.989 92 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 92 L C 2.112 179.007 176.870 0.042 0.000 1.071 92 L CA 1.923 56.745 54.840 -0.031 0.000 0.749 92 L CB -1.226 40.807 42.059 -0.043 0.000 0.890 92 L HN 0.213 nan 8.230 nan 0.000 0.431 93 A N -1.626 121.121 122.820 -0.122 0.000 1.940 93 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 93 A C 2.357 179.926 177.584 -0.025 0.000 1.176 93 A CA 2.130 54.016 52.037 -0.251 0.000 0.631 93 A CB -0.927 17.610 19.000 -0.772 0.000 0.814 93 A HN 0.586 nan 8.150 nan 0.000 0.446 94 S N -1.072 114.617 115.700 -0.018 0.000 2.356 94 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 94 S C 1.678 176.350 174.600 0.119 0.000 1.032 94 S CA 1.382 59.611 58.200 0.048 0.000 1.005 94 S CB -0.584 62.631 63.200 0.025 0.000 0.867 94 S HN 0.644 nan 8.310 nan 0.000 0.449 95 F N 2.631 122.589 119.950 0.013 0.000 2.095 95 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 95 F C 1.935 177.792 175.800 0.095 0.000 1.104 95 F CA 1.239 59.256 58.000 0.028 0.000 1.232 95 F CB -0.392 38.596 39.000 -0.021 0.000 0.987 95 F HN 0.093 nan 8.300 nan 0.000 0.475 96 I N 0.184 120.927 120.570 0.290 0.000 2.194 96 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 96 I C 2.350 178.645 176.117 0.296 0.000 1.093 96 I CA 1.434 62.923 61.300 0.315 0.000 1.355 96 I CB -0.710 37.592 38.000 0.503 0.000 1.046 96 I HN 0.210 nan 8.210 nan 0.000 0.413 97 E N 0.765 121.154 120.200 0.315 0.000 2.058 97 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 97 E C 2.220 178.888 176.600 0.113 0.000 0.997 97 E CA 1.178 57.754 56.400 0.294 0.000 0.801 97 E CB -0.377 29.490 29.700 0.278 0.000 0.746 97 E HN 0.571 nan 8.360 nan 0.000 0.450 98 Q N 0.428 120.205 119.800 -0.037 0.000 2.030 98 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 98 Q C 2.514 178.440 176.000 -0.122 0.000 0.986 98 Q CA 1.335 57.070 55.803 -0.114 0.000 0.843 98 Q CB -0.765 27.815 28.738 -0.262 0.000 0.904 98 Q HN 0.196 nan 8.270 nan 0.000 0.420 99 V N 1.837 121.606 119.914 -0.242 0.000 2.282 99 V HA -0.304 3.815 4.120 -0.000 0.000 0.249 99 V C 2.543 178.711 176.094 0.125 0.000 1.057 99 V CA 1.966 64.206 62.300 -0.100 0.000 1.032 99 V CB -1.327 30.422 31.823 -0.124 0.000 0.645 99 V HN 0.390 nan 8.190 nan 0.000 0.447 100 A N -0.291 122.659 122.820 0.217 0.000 1.940 100 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 100 A C 2.416 180.096 177.584 0.160 0.000 1.176 100 A CA 2.165 54.335 52.037 0.221 0.000 0.631 100 A CB -0.743 18.418 19.000 0.268 0.000 0.814 100 A HN 0.355 nan 8.150 nan 0.000 0.446 101 V N 0.884 120.860 119.914 0.104 0.000 2.343 101 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 101 V C 2.207 178.332 176.094 0.052 0.000 1.051 101 V CA 2.124 64.462 62.300 0.064 0.000 1.036 101 V CB -0.810 31.036 31.823 0.037 0.000 0.654 101 V HN 0.656 nan 8.190 nan 0.000 0.451 102 S N 0.299 116.023 115.700 0.041 0.000 2.981 102 S HA 0.181 4.651 4.470 -0.000 0.000 0.235 102 S C 0.453 175.075 174.600 0.036 0.000 0.983 102 S CA 0.484 58.698 58.200 0.024 0.000 1.051 102 S CB -0.584 62.617 63.200 0.001 0.000 0.814 102 S HN 0.478 nan 8.310 nan 0.000 0.518 103 M N 1.903 121.547 119.600 0.072 0.000 1.987 103 M HA 0.369 4.849 4.480 -0.000 0.000 0.298 103 M C -0.694 175.664 176.300 0.096 0.000 0.892 103 M CA 0.087 55.438 55.300 0.085 0.000 0.885 103 M CB 1.171 33.817 32.600 0.077 0.000 1.469 103 M HN -0.005 nan 8.290 nan 0.000 0.389 104 T N 0.000 114.583 114.554 0.049 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.124 62.100 0.041 0.000 1.349 104 T CB 0.000 68.887 68.868 0.031 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658