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 1xlp_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.913 122.305 120.400 -0.014 0.000 2.401 2 K HA 0.488 4.808 4.320 -0.000 0.000 0.278 2 K C -1.114 175.438 176.600 -0.080 0.000 1.018 2 K CA 0.061 56.329 56.287 -0.031 0.000 0.981 2 K CB 0.318 32.803 32.500 -0.024 0.000 0.933 2 K HN 0.406 nan 8.250 nan 0.000 0.477 3 V N 4.597 124.458 119.914 -0.089 0.000 2.733 3 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 3 V C -1.043 174.945 176.094 -0.176 0.000 1.084 3 V CA -0.999 61.180 62.300 -0.201 0.000 0.905 3 V CB 2.090 33.791 31.823 -0.205 0.000 1.010 3 V HN 0.546 nan 8.190 nan 0.000 0.424 4 V N 5.040 124.789 119.914 -0.275 0.000 2.409 4 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 4 V C -1.230 174.732 176.094 -0.220 0.000 1.020 4 V CA -0.725 61.487 62.300 -0.146 0.000 0.848 4 V CB 1.538 33.296 31.823 -0.107 0.000 0.990 4 V HN 0.756 nan 8.190 nan 0.000 0.430 5 Y N 3.439 123.696 120.300 -0.071 0.000 2.353 5 Y HA 0.517 5.067 4.550 -0.000 0.000 0.340 5 Y C 0.208 176.082 175.900 -0.043 0.000 0.972 5 Y CA -0.842 57.221 58.100 -0.062 0.000 1.157 5 Y CB 1.612 40.033 38.460 -0.065 0.000 1.157 5 Y HN 0.374 nan 8.280 nan 0.000 0.495 6 V N 4.418 124.384 119.914 0.086 0.000 2.364 6 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 6 V C 0.322 176.462 176.094 0.076 0.000 1.036 6 V CA -0.870 61.466 62.300 0.060 0.000 0.880 6 V CB 0.607 32.449 31.823 0.032 0.000 0.991 6 V HN 0.935 nan 8.190 nan 0.000 0.460 7 S N 3.689 119.429 115.700 0.068 0.000 2.612 7 S HA -0.005 4.465 4.470 -0.000 0.000 0.253 7 S C 1.257 175.921 174.600 0.107 0.000 1.346 7 S CA 0.143 58.392 58.200 0.081 0.000 0.976 7 S CB 0.166 63.403 63.200 0.061 0.000 0.949 7 S HN 0.850 nan 8.310 nan 0.000 0.584 8 H N 0.628 119.714 119.070 0.027 0.000 2.524 8 H HA -0.066 4.490 4.556 -0.000 0.000 0.282 8 H C 0.854 176.199 175.328 0.028 0.000 1.016 8 H CA 1.605 57.673 56.048 0.033 0.000 1.270 8 H CB -0.155 29.627 29.762 0.033 0.000 1.394 8 H HN 0.856 nan 8.280 nan 0.000 0.568 9 D N -1.308 119.067 120.400 -0.041 0.000 2.340 9 D HA 0.097 4.736 4.640 -0.000 0.000 0.217 9 D C 1.493 177.756 176.300 -0.061 0.000 1.081 9 D CA 0.694 54.641 54.000 -0.090 0.000 0.842 9 D CB -0.036 40.755 40.800 -0.015 0.000 0.934 9 D HN 0.478 nan 8.370 nan 0.000 0.511 10 G N -0.302 108.475 108.800 -0.038 0.000 2.176 10 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 10 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 10 G C 0.373 175.272 174.900 -0.001 0.000 0.986 10 G CA 0.165 45.253 45.100 -0.021 0.000 0.643 10 G HN 0.418 nan 8.290 nan 0.000 0.522 11 T N 2.350 116.908 114.554 0.007 0.000 2.853 11 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 11 T C 0.737 175.449 174.700 0.020 0.000 0.978 11 T CA 0.142 62.248 62.100 0.011 0.000 1.152 11 T CB 0.563 69.439 68.868 0.012 0.000 0.914 11 T HN 0.421 nan 8.240 nan 0.000 0.539 12 R N 3.066 123.576 120.500 0.016 0.000 2.254 12 R HA 0.460 4.800 4.340 -0.000 0.000 0.318 12 R C -0.320 175.998 176.300 0.029 0.000 1.031 12 R CA -0.784 55.330 56.100 0.024 0.000 0.905 12 R CB 0.774 31.081 30.300 0.012 0.000 1.050 12 R HN 0.330 nan 8.270 nan 0.000 0.456 13 R N 1.686 122.221 120.500 0.058 0.000 2.320 13 R HA 0.150 4.490 4.340 -0.000 0.000 0.319 13 R C -0.672 175.693 176.300 0.109 0.000 0.969 13 R CA -0.383 55.749 56.100 0.054 0.000 0.857 13 R CB 1.157 31.466 30.300 0.015 0.000 1.160 13 R HN 0.547 nan 8.270 nan 0.000 0.491 14 E N 4.121 124.357 120.200 0.060 0.000 2.197 14 E HA 0.400 4.750 4.350 -0.000 0.000 0.281 14 E C -0.857 175.777 176.600 0.057 0.000 0.995 14 E CA -0.442 55.993 56.400 0.058 0.000 0.808 14 E CB 0.816 30.528 29.700 0.020 0.000 1.093 14 E HN 0.384 nan 8.360 nan 0.000 0.394 15 L N 2.701 123.975 121.223 0.085 0.000 2.333 15 L HA 0.414 4.754 4.340 -0.000 0.000 0.263 15 L C -0.668 176.227 176.870 0.041 0.000 1.014 15 L CA -1.118 53.762 54.840 0.066 0.000 0.820 15 L CB 1.993 44.119 42.059 0.112 0.000 1.352 15 L HN 0.500 nan 8.230 nan 0.000 0.421 16 D N 1.380 121.795 120.400 0.026 0.000 2.441 16 D HA 0.391 5.031 4.640 -0.000 0.000 0.231 16 D C -1.125 175.187 176.300 0.019 0.000 1.073 16 D CA -0.221 53.788 54.000 0.015 0.000 0.850 16 D CB 1.581 42.386 40.800 0.009 0.000 1.062 16 D HN 0.070 nan 8.370 nan 0.000 0.524 17 V N 3.074 123.001 119.914 0.020 0.000 2.394 17 V HA 0.647 4.767 4.120 -0.000 0.000 0.282 17 V C 0.889 176.991 176.094 0.014 0.000 1.031 17 V CA -1.046 61.268 62.300 0.023 0.000 0.881 17 V CB 1.069 32.913 31.823 0.035 0.000 0.982 17 V HN 0.721 nan 8.190 nan 0.000 0.451 18 A N 3.812 126.639 122.820 0.013 0.000 2.386 18 A HA 0.327 4.647 4.320 -0.000 0.000 0.248 18 A C 0.186 177.777 177.584 0.010 0.000 1.082 18 A CA -0.488 51.554 52.037 0.010 0.000 0.789 18 A CB 0.019 19.024 19.000 0.009 0.000 1.025 18 A HN 0.836 nan 8.150 nan 0.000 0.490 19 D N 0.287 120.692 120.400 0.009 0.000 2.472 19 D HA 0.352 4.992 4.640 -0.000 0.000 0.237 19 D C 1.320 177.626 176.300 0.009 0.000 1.141 19 D CA 1.882 55.887 54.000 0.009 0.000 0.875 19 D CB 0.662 41.467 40.800 0.008 0.000 1.192 19 D HN 1.121 nan 8.370 nan 0.000 0.450 20 G N 0.638 109.443 108.800 0.010 0.000 2.217 20 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 20 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 20 G C 0.270 175.177 174.900 0.011 0.000 0.990 20 G CA 0.190 45.295 45.100 0.010 0.000 0.627 20 G HN 0.511 nan 8.290 nan 0.000 0.522 21 V N 2.412 122.334 119.914 0.013 0.000 2.465 21 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 21 V C 1.085 177.191 176.094 0.021 0.000 1.045 21 V CA -0.009 62.301 62.300 0.017 0.000 0.938 21 V CB 1.494 33.328 31.823 0.019 0.000 0.986 21 V HN 0.959 nan 8.190 nan 0.000 0.467 22 S N 5.123 120.837 115.700 0.023 0.000 2.603 22 S HA 0.380 4.850 4.470 -0.000 0.000 0.268 22 S C 0.965 175.594 174.600 0.049 0.000 1.317 22 S CA -0.662 57.554 58.200 0.027 0.000 1.012 22 S CB 0.745 63.958 63.200 0.021 0.000 0.926 22 S HN 0.535 nan 8.310 nan 0.000 0.539 23 L N 1.189 122.448 121.223 0.060 0.000 2.265 23 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 23 L C 2.642 179.615 176.870 0.171 0.000 1.117 23 L CA 0.997 55.920 54.840 0.138 0.000 0.782 23 L CB -0.605 41.499 42.059 0.075 0.000 0.914 23 L HN 0.762 nan 8.230 nan 0.000 0.441 24 M N 0.073 119.722 119.600 0.082 0.000 2.123 24 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 24 M C 2.130 178.439 176.300 0.015 0.000 1.069 24 M CA 1.791 57.117 55.300 0.043 0.000 1.133 24 M CB -0.413 32.199 32.600 0.020 0.000 1.356 24 M HN 0.266 nan 8.290 nan 0.000 0.415 25 Q N -0.119 119.694 119.800 0.021 0.000 2.061 25 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 25 Q C 2.095 178.090 176.000 -0.008 0.000 0.984 25 Q CA 2.155 57.964 55.803 0.010 0.000 0.846 25 Q CB -0.315 28.432 28.738 0.015 0.000 0.902 25 Q HN 0.692 nan 8.270 nan 0.000 0.421 26 A N 0.939 123.765 122.820 0.011 0.000 1.908 26 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 26 A C 2.258 179.766 177.584 -0.127 0.000 1.181 26 A CA 1.739 53.772 52.037 -0.006 0.000 0.627 26 A CB -0.891 18.162 19.000 0.088 0.000 0.818 26 A HN 0.433 nan 8.150 nan 0.000 0.445 27 A N -0.530 122.163 122.820 -0.212 0.000 1.845 27 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 27 A C 2.227 179.615 177.584 -0.327 0.000 1.195 27 A CA 1.952 53.701 52.037 -0.480 0.000 0.616 27 A CB -1.161 17.537 19.000 -0.503 0.000 0.832 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 V N 1.235 121.050 119.914 -0.166 0.000 2.392 28 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 28 V C 2.879 178.933 176.094 -0.066 0.000 1.059 28 V CA 2.364 64.626 62.300 -0.064 0.000 1.051 28 V CB -1.033 30.823 31.823 0.056 0.000 0.658 28 V HN 0.811 nan 8.190 nan 0.000 0.455 29 S N -0.257 115.402 115.700 -0.069 0.000 2.481 29 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 29 S C 1.290 175.832 174.600 -0.097 0.000 0.996 29 S CA 0.988 59.161 58.200 -0.045 0.000 0.942 29 S CB -0.359 62.824 63.200 -0.028 0.000 0.768 29 S HN 0.674 nan 8.310 nan 0.000 0.520 30 N N 0.855 119.441 118.700 -0.191 0.000 2.275 30 N HA 0.241 4.981 4.740 -0.000 0.000 0.236 30 N C 0.888 176.189 175.510 -0.347 0.000 1.154 30 N CA 0.546 53.468 53.050 -0.215 0.000 0.866 30 N CB 0.871 39.244 38.487 -0.190 0.000 1.093 30 N HN 0.605 nan 8.380 nan 0.000 0.515 31 G N 1.362 109.814 108.800 -0.579 0.000 2.155 31 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 31 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 31 G C 0.296 174.564 174.900 -1.052 0.000 0.983 31 G CA -0.181 44.264 45.100 -1.092 0.000 0.676 31 G HN 0.430 nan 8.290 nan 0.000 0.528 32 I N 1.414 121.544 120.570 -0.733 0.000 2.280 32 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 32 I C 1.274 177.182 176.117 -0.348 0.000 1.121 32 I CA -0.343 60.673 61.300 -0.474 0.000 1.798 32 I CB -0.417 37.270 38.000 -0.520 0.000 1.489 32 I HN 0.266 nan 8.210 nan 0.000 0.805 33 Y N 1.389 121.643 120.300 -0.077 0.000 2.680 33 Y HA -0.155 4.395 4.550 -0.000 0.000 0.303 33 Y C 1.947 177.826 175.900 -0.035 0.000 1.166 33 Y CA -0.265 57.807 58.100 -0.046 0.000 1.344 33 Y CB -0.255 38.194 38.460 -0.018 0.000 1.002 33 Y HN 0.577 nan 8.280 nan 0.000 0.537 34 D N 0.206 120.641 120.400 0.059 0.000 2.363 34 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 34 D C 0.272 176.568 176.300 -0.006 0.000 1.020 34 D CA 0.572 54.592 54.000 0.033 0.000 0.892 34 D CB 0.081 40.892 40.800 0.018 0.000 0.900 34 D HN 0.336 nan 8.370 nan 0.000 0.531 35 I N 1.044 121.610 120.570 -0.008 0.000 2.382 35 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 35 I C 0.964 177.082 176.117 0.002 0.000 1.002 35 I CA -0.720 60.560 61.300 -0.034 0.000 1.135 35 I CB 2.549 40.520 38.000 -0.049 0.000 1.288 35 I HN -0.305 nan 8.210 nan 0.000 0.448 36 V N 4.444 124.326 119.914 -0.053 0.000 2.341 36 V HA 0.101 4.221 4.120 -0.000 0.000 0.240 36 V C 1.519 177.601 176.094 -0.020 0.000 1.035 36 V CA 1.124 63.405 62.300 -0.033 0.000 1.033 36 V CB -0.645 31.077 31.823 -0.169 0.000 0.678 36 V HN 1.097 nan 8.190 nan 0.000 0.464 37 G N 1.025 109.778 108.800 -0.079 0.000 2.246 37 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 37 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 37 G C 0.422 175.311 174.900 -0.019 0.000 1.055 37 G CA 0.826 45.900 45.100 -0.044 0.000 0.851 37 G HN 0.506 nan 8.290 nan 0.000 0.500 38 D N -0.535 119.838 120.400 -0.045 0.000 2.123 38 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 38 D C 2.712 179.045 176.300 0.056 0.000 0.992 38 D CA 2.258 56.292 54.000 0.057 0.000 0.833 38 D CB -0.444 40.433 40.800 0.128 0.000 0.954 38 D HN 0.928 nan 8.370 nan 0.000 0.455 39 C N -1.252 118.056 119.300 0.013 0.000 2.491 39 C HA 0.466 4.926 4.460 -0.000 0.000 0.277 39 C C 2.037 177.038 174.990 0.018 0.000 1.455 39 C CA 0.561 59.592 59.018 0.022 0.000 1.758 39 C CB -0.877 26.865 27.740 0.003 0.000 1.745 39 C HN 0.506 nan 8.230 nan 0.000 0.558 40 G N -0.262 108.546 108.800 0.015 0.000 2.175 40 G HA2 0.259 4.219 3.960 -0.000 0.000 0.244 40 G HA3 0.259 4.219 3.960 -0.000 0.000 0.244 40 G C 1.104 176.009 174.900 0.008 0.000 0.982 40 G CA 0.620 45.729 45.100 0.015 0.000 0.641 40 G HN 2.169 nan 8.290 nan 0.000 0.527 41 G N -1.102 107.699 108.800 0.000 0.000 2.138 41 G HA2 0.125 4.085 3.960 -0.000 0.000 0.193 41 G HA3 0.125 4.085 3.960 -0.000 0.000 0.193 41 G C 0.834 175.733 174.900 -0.001 0.000 0.998 41 G CA 1.249 46.348 45.100 -0.001 0.000 0.668 41 G HN 2.223 nan 8.290 nan 0.000 0.516 42 S N -0.656 115.043 115.700 -0.002 0.000 2.573 42 S HA 0.618 5.088 4.470 -0.000 0.000 0.244 42 S C 1.408 176.005 174.600 -0.006 0.000 0.984 42 S CA 1.039 59.238 58.200 -0.001 0.000 1.001 42 S CB 0.627 63.829 63.200 0.003 0.000 0.788 42 S HN 2.243 nan 8.310 nan 0.000 0.456 43 A N 1.013 123.825 122.820 -0.012 0.000 2.687 43 A HA -0.143 4.177 4.320 -0.000 0.000 0.299 43 A C 1.055 178.628 177.584 -0.018 0.000 1.497 43 A CA 0.798 52.824 52.037 -0.018 0.000 0.751 43 A CB -2.402 16.589 19.000 -0.015 0.000 1.048 43 A HN 1.631 nan 8.150 nan 0.000 0.464 44 S N -2.529 113.161 115.700 -0.017 0.000 2.855 44 S HA 0.498 4.968 4.470 -0.000 0.000 0.249 44 S C 0.399 174.991 174.600 -0.013 0.000 1.033 44 S CA 0.453 58.647 58.200 -0.010 0.000 1.038 44 S CB -0.571 62.630 63.200 0.001 0.000 0.960 44 S HN 2.266 nan 8.310 nan 0.000 0.548 45 C N -0.980 118.298 119.300 -0.037 0.000 3.276 45 C HA 0.951 5.411 4.460 -0.000 0.000 0.370 45 C C 0.091 175.021 174.990 -0.102 0.000 1.624 45 C CA -0.083 58.898 59.018 -0.062 0.000 1.179 45 C CB 0.979 28.673 27.740 -0.077 0.000 1.909 45 C HN 0.595 nan 8.230 nan 0.000 0.434 46 A N -0.174 122.552 122.820 -0.157 0.000 2.568 46 A HA 0.454 4.774 4.320 -0.000 0.000 0.287 46 A C 0.872 178.325 177.584 -0.219 0.000 0.967 46 A CA 0.797 52.733 52.037 -0.168 0.000 1.004 46 A CB -0.699 18.208 19.000 -0.155 0.000 1.233 46 A HN 1.717 nan 8.150 nan 0.000 0.513 47 T N -3.381 110.990 114.554 -0.306 0.000 3.144 47 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 47 T C 0.966 175.525 174.700 -0.234 0.000 1.089 47 T CA 0.715 62.571 62.100 -0.406 0.000 0.989 47 T CB -1.231 67.183 68.868 -0.758 0.000 0.992 47 T HN 0.954 nan 8.240 nan 0.000 0.540 48 C N 0.277 119.498 119.300 -0.132 0.000 2.742 48 C HA 0.444 4.904 4.460 -0.000 0.000 0.283 48 C C 0.722 175.700 174.990 -0.021 0.000 1.451 48 C CA -1.529 57.447 59.018 -0.070 0.000 1.785 48 C CB -2.438 25.274 27.740 -0.047 0.000 2.664 48 C HN 0.676 nan 8.230 nan 0.000 0.544 49 H N 1.620 120.587 119.070 -0.172 0.000 2.964 49 H HA 0.433 4.989 4.556 -0.000 0.000 0.328 49 H C -0.132 175.041 175.328 -0.259 0.000 1.030 49 H CA 1.031 56.955 56.048 -0.205 0.000 1.445 49 H CB 0.938 30.561 29.762 -0.232 0.000 1.449 49 H HN 0.600 nan 8.280 nan 0.000 0.581 50 V N 2.920 122.705 119.914 -0.215 0.000 3.188 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 50 V C -1.688 174.186 176.094 -0.367 0.000 1.232 50 V CA -1.128 60.935 62.300 -0.394 0.000 1.043 50 V CB 1.689 33.435 31.823 -0.128 0.000 1.068 50 V HN 0.694 nan 8.190 nan 0.000 0.439 51 Y N 1.057 121.300 120.300 -0.094 0.000 2.417 51 Y HA 0.636 5.186 4.550 -0.000 0.000 0.336 51 Y C 0.344 176.230 175.900 -0.024 0.000 0.961 51 Y CA -1.056 57.023 58.100 -0.036 0.000 1.215 51 Y CB 1.816 40.248 38.460 -0.047 0.000 1.120 51 Y HN 0.549 nan 8.280 nan 0.000 0.499 52 V N 4.139 124.134 119.914 0.134 0.000 2.572 52 V HA -0.103 4.017 4.120 -0.000 0.000 0.291 52 V C 0.668 176.822 176.094 0.100 0.000 1.039 52 V CA -0.522 61.820 62.300 0.070 0.000 1.055 52 V CB 0.466 32.330 31.823 0.069 0.000 0.969 52 V HN 0.781 nan 8.190 nan 0.000 0.482 53 N N 3.439 122.186 118.700 0.080 0.000 2.353 53 N HA -0.060 4.680 4.740 -0.000 0.000 0.248 53 N C 0.938 176.560 175.510 0.186 0.000 1.240 53 N CA -0.095 53.038 53.050 0.139 0.000 0.862 53 N CB 0.868 39.465 38.487 0.183 0.000 1.086 53 N HN 0.684 nan 8.380 nan 0.000 0.453 54 E N 2.394 122.668 120.200 0.123 0.000 2.265 54 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 54 E C 1.224 177.859 176.600 0.058 0.000 0.996 54 E CA 1.271 57.719 56.400 0.080 0.000 0.832 54 E CB -0.035 29.689 29.700 0.040 0.000 0.756 54 E HN 0.647 nan 8.360 nan 0.000 0.491 55 A N -0.819 122.046 122.820 0.074 0.000 2.251 55 A HA 0.121 4.440 4.320 -0.000 0.000 0.209 55 A C 0.901 178.271 177.584 -0.357 0.000 1.187 55 A CA 0.270 52.229 52.037 -0.130 0.000 0.823 55 A CB -0.073 18.813 19.000 -0.189 0.000 0.846 55 A HN 0.209 nan 8.150 nan 0.000 0.486 56 F N -1.233 118.711 119.950 -0.010 0.000 2.767 56 F HA 0.052 4.579 4.527 -0.000 0.000 0.323 56 F C 2.361 178.156 175.800 -0.007 0.000 1.091 56 F CA 0.779 58.771 58.000 -0.013 0.000 1.192 56 F CB -0.135 38.852 39.000 -0.022 0.000 1.056 56 F HN 0.214 nan 8.300 nan 0.000 0.571 57 T N -1.708 112.933 114.554 0.144 0.000 2.720 57 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 57 T C 1.480 176.215 174.700 0.057 0.000 1.037 57 T CA 1.806 63.962 62.100 0.093 0.000 1.144 57 T CB -0.558 68.353 68.868 0.071 0.000 0.864 57 T HN 0.304 nan 8.240 nan 0.000 0.444 58 D N 1.169 121.586 120.400 0.027 0.000 2.363 58 D HA -0.007 4.633 4.640 -0.000 0.000 0.226 58 D C 1.604 177.911 176.300 0.011 0.000 1.020 58 D CA 0.417 54.423 54.000 0.010 0.000 0.892 58 D CB -0.271 40.523 40.800 -0.011 0.000 0.900 58 D HN 0.454 nan 8.370 nan 0.000 0.531 59 K N -0.158 120.260 120.400 0.030 0.000 2.352 59 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 59 K C 0.151 176.784 176.600 0.054 0.000 1.038 59 K CA 0.019 56.330 56.287 0.039 0.000 1.023 59 K CB 1.220 33.758 32.500 0.064 0.000 0.840 59 K HN 0.017 nan 8.250 nan 0.000 0.519 60 V N 3.713 123.664 119.914 0.061 0.000 2.465 60 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 60 V C -2.280 173.833 176.094 0.032 0.000 1.045 60 V CA -2.003 60.325 62.300 0.048 0.000 0.938 60 V CB 0.805 32.658 31.823 0.051 0.000 0.986 60 V HN 0.044 nan 8.190 nan 0.000 0.467 61 P HA 0.166 nan 4.420 nan 0.000 0.264 61 P C -0.044 177.266 177.300 0.018 0.000 1.193 61 P CA 0.200 63.311 63.100 0.018 0.000 0.763 61 P CB 0.386 32.095 31.700 0.014 0.000 0.810 62 A N 3.510 126.339 122.820 0.015 0.000 2.507 62 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 62 A C 0.650 178.241 177.584 0.012 0.000 1.070 62 A CA 0.141 52.187 52.037 0.015 0.000 0.768 62 A CB -0.316 18.692 19.000 0.012 0.000 1.011 62 A HN 0.633 nan 8.150 nan 0.000 0.502 63 A N 1.916 124.742 122.820 0.011 0.000 2.462 63 A HA 0.432 4.752 4.320 -0.000 0.000 0.243 63 A C 0.616 178.202 177.584 0.003 0.000 1.076 63 A CA 0.098 52.139 52.037 0.006 0.000 0.773 63 A CB -0.419 18.583 19.000 0.003 0.000 1.010 63 A HN 1.146 nan 8.150 nan 0.000 0.493 64 N N 0.572 119.272 118.700 0.000 0.000 2.405 64 N HA 0.142 4.882 4.740 -0.000 0.000 0.269 64 N C 0.690 176.198 175.510 -0.003 0.000 1.249 64 N CA 0.118 53.167 53.050 -0.000 0.000 0.974 64 N CB 0.264 38.751 38.487 -0.000 0.000 1.204 64 N HN 0.733 nan 8.380 nan 0.000 0.565 65 E N -0.357 119.842 120.200 -0.002 0.000 2.097 65 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 65 E C 1.590 178.186 176.600 -0.007 0.000 1.000 65 E CA 1.250 57.648 56.400 -0.004 0.000 0.804 65 E CB 0.054 29.753 29.700 -0.002 0.000 0.740 65 E HN 0.500 nan 8.360 nan 0.000 0.454 66 R N 0.202 120.698 120.500 -0.007 0.000 2.073 66 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 66 R C 2.517 178.808 176.300 -0.016 0.000 1.134 66 R CA 1.632 57.727 56.100 -0.010 0.000 0.952 66 R CB -0.275 30.020 30.300 -0.008 0.000 0.850 66 R HN 0.298 nan 8.270 nan 0.000 0.433 67 E N 0.639 120.829 120.200 -0.016 0.000 2.051 67 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 67 E C 1.971 178.555 176.600 -0.028 0.000 0.991 67 E CA 1.042 57.428 56.400 -0.023 0.000 0.799 67 E CB 0.110 29.800 29.700 -0.016 0.000 0.748 67 E HN 0.134 nan 8.360 nan 0.000 0.449 68 I N 1.113 121.672 120.570 -0.019 0.000 2.151 68 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 68 I C 2.551 178.654 176.117 -0.024 0.000 1.080 68 I CA 1.747 63.036 61.300 -0.019 0.000 1.339 68 I CB -1.775 36.219 38.000 -0.010 0.000 1.039 68 I HN 0.281 nan 8.210 nan 0.000 0.409 69 G N 0.530 109.317 108.800 -0.020 0.000 2.446 69 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 69 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 69 G C 1.603 176.485 174.900 -0.030 0.000 1.168 69 G CA 0.551 45.639 45.100 -0.020 0.000 0.771 69 G HN 0.169 nan 8.290 nan 0.000 0.551 70 M N 0.234 119.812 119.600 -0.037 0.000 2.175 70 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 70 M C 2.626 178.877 176.300 -0.082 0.000 1.063 70 M CA 0.727 55.996 55.300 -0.052 0.000 1.119 70 M CB -1.090 31.478 32.600 -0.054 0.000 1.377 70 M HN 0.174 nan 8.290 nan 0.000 0.415 71 L N -0.242 120.926 121.223 -0.092 0.000 2.261 71 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 71 L C 2.154 178.951 176.870 -0.122 0.000 1.114 71 L CA 0.877 55.632 54.840 -0.141 0.000 0.777 71 L CB -0.540 41.452 42.059 -0.112 0.000 0.910 71 L HN 0.290 nan 8.230 nan 0.000 0.440 72 E N -0.470 119.686 120.200 -0.072 0.000 2.338 72 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 72 E C 1.775 178.346 176.600 -0.048 0.000 1.007 72 E CA 0.682 57.054 56.400 -0.048 0.000 0.849 72 E CB 0.194 29.877 29.700 -0.028 0.000 0.774 72 E HN 0.216 nan 8.360 nan 0.000 0.506 73 S N -0.195 115.467 115.700 -0.063 0.000 2.557 73 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 73 S C 0.070 174.628 174.600 -0.069 0.000 0.969 73 S CA 0.052 58.223 58.200 -0.049 0.000 0.927 73 S CB 0.270 63.449 63.200 -0.034 0.000 0.806 73 S HN 0.265 nan 8.310 nan 0.000 0.489 74 V N 2.040 121.875 119.914 -0.130 0.000 2.694 74 V HA 0.127 4.247 4.120 -0.000 0.000 0.306 74 V C 1.482 177.559 176.094 -0.027 0.000 1.054 74 V CA 0.491 62.699 62.300 -0.153 0.000 1.161 74 V CB 0.042 31.617 31.823 -0.414 0.000 0.916 74 V HN 0.453 nan 8.190 nan 0.000 0.490 75 T N 1.452 116.016 114.554 0.017 0.000 2.978 75 T HA 0.290 4.640 4.350 -0.000 0.000 0.262 75 T C 0.950 175.698 174.700 0.080 0.000 1.063 75 T CA 0.596 62.727 62.100 0.050 0.000 1.140 75 T CB -0.113 68.790 68.868 0.058 0.000 0.886 75 T HN 1.479 nan 8.240 nan 0.000 0.470 76 A N 1.271 124.168 122.820 0.128 0.000 2.296 76 A HA 0.434 4.754 4.320 -0.000 0.000 0.264 76 A C 0.253 177.976 177.584 0.232 0.000 1.097 76 A CA -0.649 51.483 52.037 0.160 0.000 0.811 76 A CB 0.086 19.168 19.000 0.136 0.000 1.072 76 A HN 0.535 nan 8.150 nan 0.000 0.495 77 E N -0.224 120.119 120.200 0.239 0.000 2.465 77 E HA 0.114 4.464 4.350 -0.000 0.000 0.260 77 E C -0.784 176.021 176.600 0.341 0.000 0.980 77 E CA -0.246 56.286 56.400 0.219 0.000 0.927 77 E CB 0.260 30.046 29.700 0.144 0.000 0.934 77 E HN 0.476 nan 8.360 nan 0.000 0.459 78 L N 5.274 126.627 121.223 0.216 0.000 2.360 78 L HA 0.230 4.570 4.340 -0.000 0.000 0.276 78 L C -0.718 176.265 176.870 0.187 0.000 1.121 78 L CA 0.526 55.492 54.840 0.211 0.000 0.845 78 L CB 0.501 42.605 42.059 0.076 0.000 1.143 78 L HN 0.435 nan 8.230 nan 0.000 0.452 79 K N 5.191 125.745 120.400 0.257 0.000 2.350 79 K HA 0.479 4.799 4.320 -0.000 0.000 0.241 79 K C -1.999 174.673 176.600 0.120 0.000 0.994 79 K CA -1.632 54.724 56.287 0.115 0.000 0.839 79 K CB 1.499 33.978 32.500 -0.036 0.000 1.244 79 K HN 0.255 nan 8.250 nan 0.000 0.443 80 P HA -0.186 nan 4.420 nan 0.000 0.218 80 P C 0.236 177.586 177.300 0.083 0.000 1.146 80 P CA 1.305 64.439 63.100 0.057 0.000 0.813 80 P CB 0.110 31.828 31.700 0.030 0.000 0.778 81 N N -2.162 116.605 118.700 0.112 0.000 2.251 81 N HA 0.049 4.789 4.740 -0.000 0.000 0.217 81 N C -0.240 175.406 175.510 0.227 0.000 1.124 81 N CA 0.051 53.184 53.050 0.140 0.000 0.843 81 N CB -0.370 38.187 38.487 0.117 0.000 1.024 81 N HN -0.126 nan 8.380 nan 0.000 0.501 82 S N 1.268 117.141 115.700 0.290 0.000 2.562 82 S HA 0.330 4.800 4.470 -0.000 0.000 0.281 82 S C 0.146 174.852 174.600 0.176 0.000 1.333 82 S CA -0.220 58.196 58.200 0.360 0.000 1.052 82 S CB 0.794 64.242 63.200 0.413 0.000 0.884 82 S HN 0.250 nan 8.310 nan 0.000 0.506 83 R N 1.262 121.860 120.500 0.163 0.000 2.710 83 R HA 0.373 4.713 4.340 -0.000 0.000 0.270 83 R C -1.481 174.858 176.300 0.065 0.000 1.021 83 R CA -0.686 55.459 56.100 0.075 0.000 0.889 83 R CB 0.909 31.242 30.300 0.054 0.000 1.243 83 R HN 0.537 nan 8.270 nan 0.000 0.464 84 L N 2.322 123.553 121.223 0.014 0.000 2.270 84 L HA 0.206 4.546 4.340 -0.000 0.000 0.286 84 L C 1.728 178.600 176.870 0.004 0.000 1.059 84 L CA -0.640 54.199 54.840 -0.003 0.000 0.839 84 L CB 0.796 42.835 42.059 -0.032 0.000 1.221 84 L HN 0.865 nan 8.230 nan 0.000 0.431 85 C N -0.619 118.687 119.300 0.010 0.000 2.402 85 C HA -0.145 4.315 4.460 -0.000 0.000 0.301 85 C C 2.554 177.555 174.990 0.019 0.000 1.455 85 C CA 0.175 59.203 59.018 0.016 0.000 1.787 85 C CB -2.028 25.735 27.740 0.039 0.000 1.726 85 C HN 0.997 nan 8.230 nan 0.000 0.565 86 C N -0.908 118.397 119.300 0.008 0.000 2.500 86 C HA 0.092 4.552 4.460 -0.000 0.000 0.273 86 C C 2.388 177.382 174.990 0.006 0.000 1.428 86 C CA 0.465 59.488 59.018 0.008 0.000 1.766 86 C CB -1.199 26.540 27.740 -0.002 0.000 1.817 86 C HN 0.655 nan 8.230 nan 0.000 0.543 87 Q N 0.900 120.702 119.800 0.004 0.000 2.392 87 Q HA 0.383 4.723 4.340 -0.000 0.000 0.203 87 Q C 0.510 176.514 176.000 0.006 0.000 0.917 87 Q CA 0.401 56.206 55.803 0.004 0.000 0.939 87 Q CB 0.209 28.947 28.738 0.001 0.000 1.063 87 Q HN 0.750 nan 8.270 nan 0.000 0.516 88 I N 2.503 123.077 120.570 0.007 0.000 2.287 88 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 88 I C -0.328 175.792 176.117 0.006 0.000 1.069 88 I CA -0.488 60.814 61.300 0.004 0.000 1.237 88 I CB 0.617 38.612 38.000 -0.007 0.000 1.418 88 I HN -0.171 nan 8.210 nan 0.000 0.481 89 I N 6.577 127.152 120.570 0.007 0.000 2.342 89 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 89 I C 0.392 176.513 176.117 0.007 0.000 1.010 89 I CA -0.675 60.631 61.300 0.009 0.000 1.308 89 I CB 0.992 38.997 38.000 0.009 0.000 1.400 89 I HN 0.551 nan 8.210 nan 0.000 0.488 90 M N 6.954 126.558 119.600 0.006 0.000 2.239 90 M HA 0.199 4.679 4.480 -0.000 0.000 0.348 90 M C 0.212 176.516 176.300 0.007 0.000 1.239 90 M CA 0.552 55.854 55.300 0.003 0.000 1.114 90 M CB 0.193 32.794 32.600 0.003 0.000 1.641 90 M HN 0.834 nan 8.290 nan 0.000 0.453 91 T N 2.568 117.128 114.554 0.010 0.000 2.864 91 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 91 T C -2.463 172.248 174.700 0.017 0.000 1.166 91 T CA -1.267 60.841 62.100 0.014 0.000 1.007 91 T CB 1.620 70.498 68.868 0.017 0.000 1.219 91 T HN 0.527 nan 8.240 nan 0.000 0.506 92 P HA 0.001 nan 4.420 nan 0.000 0.226 92 P C 0.687 178.007 177.300 0.032 0.000 1.153 92 P CA 0.977 64.090 63.100 0.021 0.000 0.777 92 P CB 0.146 31.856 31.700 0.017 0.000 0.794 93 E N -0.135 120.085 120.200 0.034 0.000 2.347 93 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 93 E C 1.804 178.453 176.600 0.080 0.000 1.008 93 E CA 0.625 57.052 56.400 0.044 0.000 0.852 93 E CB -0.694 29.026 29.700 0.033 0.000 0.783 93 E HN 0.305 nan 8.360 nan 0.000 0.505 94 L N 0.684 121.953 121.223 0.077 0.000 2.592 94 L HA 0.123 4.463 4.340 -0.000 0.000 0.227 94 L C 0.313 177.233 176.870 0.083 0.000 1.127 94 L CA -0.341 54.565 54.840 0.109 0.000 0.884 94 L CB -0.119 41.967 42.059 0.045 0.000 1.065 94 L HN 0.046 nan 8.230 nan 0.000 0.457 95 D N 0.672 121.115 120.400 0.071 0.000 2.586 95 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 95 D C 1.302 177.648 176.300 0.077 0.000 1.132 95 D CA 1.536 55.563 54.000 0.044 0.000 0.860 95 D CB 0.510 41.336 40.800 0.044 0.000 1.159 95 D HN 0.311 nan 8.370 nan 0.000 0.490 96 G N 3.318 112.103 108.800 -0.025 0.000 2.175 96 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 96 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 96 G C 0.604 175.265 174.900 -0.399 0.000 0.982 96 G CA -0.055 45.014 45.100 -0.051 0.000 0.641 96 G HN 0.714 nan 8.290 nan 0.000 0.527 97 I N 1.380 121.556 120.570 -0.656 0.000 2.815 97 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 97 I C 0.227 175.834 176.117 -0.851 0.000 1.209 97 I CA 0.033 60.534 61.300 -1.333 0.000 1.431 97 I CB 0.663 38.248 38.000 -0.691 0.000 1.351 97 I HN -0.019 nan 8.210 nan 0.000 0.585 98 V N 7.843 127.249 119.914 -0.845 0.000 2.540 98 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 98 V C -0.373 175.543 176.094 -0.297 0.000 1.035 98 V CA -0.559 61.486 62.300 -0.424 0.000 0.873 98 V CB 1.619 33.297 31.823 -0.241 0.000 0.992 98 V HN 0.600 nan 8.190 nan 0.000 0.428 99 V N 0.376 120.131 119.914 -0.265 0.000 2.656 99 V HA 0.742 4.862 4.120 -0.000 0.000 0.307 99 V C -1.082 174.976 176.094 -0.059 0.000 1.051 99 V CA -0.686 61.520 62.300 -0.156 0.000 0.893 99 V CB 2.175 33.871 31.823 -0.213 0.000 0.999 99 V HN 0.701 nan 8.190 nan 0.000 0.426 100 D N 3.215 123.633 120.400 0.030 0.000 2.232 100 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 100 D C -0.149 176.178 176.300 0.044 0.000 1.093 100 D CA -0.074 53.979 54.000 0.089 0.000 0.845 100 D CB 2.033 42.939 40.800 0.177 0.000 1.124 100 D HN 0.554 nan 8.370 nan 0.000 0.467 101 V N 4.542 124.479 119.914 0.038 0.000 2.461 101 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 101 V C -1.839 174.233 176.094 -0.036 0.000 1.047 101 V CA -1.403 60.871 62.300 -0.044 0.000 0.955 101 V CB 1.067 32.898 31.823 0.014 0.000 0.988 101 V HN 0.391 nan 8.190 nan 0.000 0.471 102 P HA 0.055 nan 4.420 nan 0.000 0.272 102 P C 0.408 177.620 177.300 -0.147 0.000 1.254 102 P CA -0.177 62.826 63.100 -0.161 0.000 0.795 102 P CB 0.487 31.946 31.700 -0.403 0.000 1.022 103 D N -0.200 120.024 120.400 -0.294 0.000 2.289 103 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 103 D C 0.371 176.550 176.300 -0.202 0.000 0.966 103 D CA 0.994 54.696 54.000 -0.496 0.000 0.868 103 D CB 0.118 40.385 40.800 -0.887 0.000 0.943 103 D HN 0.454 nan 8.370 nan 0.000 0.514 104 R N -1.640 118.787 120.500 -0.123 0.000 2.707 104 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 104 R C -0.214 176.054 176.300 -0.053 0.000 1.011 104 R CA -0.773 55.300 56.100 -0.046 0.000 0.893 104 R CB 1.149 31.448 30.300 -0.000 0.000 1.233 104 R HN -0.283 nan 8.270 nan 0.000 0.464 105 Q N 0.356 120.114 119.800 -0.071 0.000 2.477 105 Q HA 0.183 4.523 4.340 -0.000 0.000 0.252 105 Q C -0.186 175.666 176.000 -0.247 0.000 0.869 105 Q CA 0.784 56.465 55.803 -0.203 0.000 0.969 105 Q CB 0.470 28.997 28.738 -0.351 0.000 1.144 105 Q HN 0.554 nan 8.270 nan 0.000 0.577 106 W N 0.000 121.302 121.300 0.003 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.345 57.345 0.000 0.000 1.226 106 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535