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 3owe_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGYEASRPSH EQFSLILVSA TPSQSSVYFc ASGVGGTLYF DATA SEQUENCE GAGTRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 A N 0.658 123.492 122.820 0.024 0.000 1.703 3 A HA 0.650 4.970 4.320 -0.000 0.000 0.152 3 A C -0.671 176.923 177.584 0.017 0.000 1.447 3 A CA 0.893 52.937 52.037 0.012 0.000 1.675 3 A CB -0.003 19.042 19.000 0.076 0.000 1.582 3 A HN 1.862 nan 8.150 nan 0.000 0.983 4 V N 1.964 121.913 119.914 0.059 0.000 2.532 4 V HA 0.576 4.696 4.120 -0.000 0.000 0.294 4 V C -0.518 175.616 176.094 0.066 0.000 1.036 4 V CA 0.202 62.534 62.300 0.054 0.000 0.876 4 V CB 1.102 32.966 31.823 0.069 0.000 1.012 4 V HN 0.852 nan 8.190 nan 0.000 0.432 5 T N 3.000 117.586 114.554 0.054 0.000 2.807 5 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 5 T C -0.625 174.121 174.700 0.076 0.000 0.993 5 T CA -0.571 61.569 62.100 0.066 0.000 0.970 5 T CB 1.680 70.583 68.868 0.058 0.000 0.950 5 T HN 0.634 nan 8.240 nan 0.000 0.441 6 Q N 2.516 122.373 119.800 0.095 0.000 2.256 6 Q HA 0.653 4.993 4.340 -0.000 0.000 0.257 6 Q C -0.778 175.299 176.000 0.129 0.000 0.936 6 Q CA -0.972 54.923 55.803 0.152 0.000 0.903 6 Q CB 1.990 30.846 28.738 0.198 0.000 1.263 6 Q HN 0.704 nan 8.270 nan 0.000 0.440 7 S N 2.613 118.394 115.700 0.135 0.000 2.538 7 S HA 0.588 5.058 4.470 -0.000 0.000 0.288 7 S C -2.460 172.183 174.600 0.071 0.000 1.108 7 S CA -1.162 57.089 58.200 0.085 0.000 0.971 7 S CB 1.716 64.954 63.200 0.063 0.000 1.041 7 S HN 0.468 nan 8.310 nan 0.000 0.483 8 P HA 0.406 nan 4.420 nan 0.000 0.278 8 P C 0.148 177.480 177.300 0.054 0.000 1.266 8 P CA -0.674 62.451 63.100 0.041 0.000 0.807 8 P CB 0.907 32.620 31.700 0.023 0.000 1.094 9 R N 0.002 120.530 120.500 0.045 0.000 2.119 9 R HA 0.153 4.493 4.340 -0.000 0.000 0.222 9 R C 0.540 176.861 176.300 0.034 0.000 1.088 9 R CA 0.901 57.025 56.100 0.040 0.000 0.984 9 R CB -0.304 30.017 30.300 0.034 0.000 0.884 9 R HN 0.553 nan 8.270 nan 0.000 0.447 10 N N 0.713 119.432 118.700 0.032 0.000 2.229 10 N HA 0.291 5.031 4.740 -0.000 0.000 0.298 10 N C -1.238 174.288 175.510 0.026 0.000 1.114 10 N CA -0.475 52.594 53.050 0.030 0.000 0.776 10 N CB 3.014 41.516 38.487 0.024 0.000 1.501 10 N HN -0.144 nan 8.380 nan 0.000 0.474 11 K N 0.386 120.803 120.400 0.029 0.000 2.568 11 K HA 0.503 4.823 4.320 -0.000 0.000 0.273 11 K C -1.903 174.711 176.600 0.024 0.000 0.951 11 K CA -0.648 55.651 56.287 0.020 0.000 0.854 11 K CB 1.669 34.174 32.500 0.008 0.000 1.424 11 K HN 0.269 nan 8.250 nan 0.000 0.427 12 V N 0.098 120.021 119.914 0.014 0.000 2.686 12 V HA 1.025 5.145 4.120 -0.000 0.000 0.306 12 V C -0.825 175.272 176.094 0.005 0.000 1.065 12 V CA -0.458 61.850 62.300 0.013 0.000 0.894 12 V CB 0.918 32.747 31.823 0.010 0.000 1.004 12 V HN 0.957 nan 8.190 nan 0.000 0.424 13 A N 3.235 126.057 122.820 0.004 0.000 2.564 13 A HA 0.959 5.279 4.320 -0.000 0.000 0.291 13 A C -1.083 176.497 177.584 -0.005 0.000 1.102 13 A CA -0.325 51.709 52.037 -0.005 0.000 0.660 13 A CB 1.740 20.731 19.000 -0.014 0.000 1.283 13 A HN 1.855 nan 8.150 nan 0.000 0.430 14 V N -0.792 119.115 119.914 -0.012 0.000 2.715 14 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 14 V C 0.484 176.567 176.094 -0.018 0.000 1.054 14 V CA -0.735 61.558 62.300 -0.012 0.000 0.928 14 V CB 1.153 32.968 31.823 -0.012 0.000 1.007 14 V HN 0.968 nan 8.190 nan 0.000 0.437 15 T N 3.188 117.733 114.554 -0.016 0.000 2.781 15 T HA 0.262 4.612 4.350 -0.000 0.000 0.270 15 T C 1.388 176.072 174.700 -0.027 0.000 1.022 15 T CA 1.743 63.831 62.100 -0.021 0.000 1.144 15 T CB -0.212 68.646 68.868 -0.017 0.000 1.039 15 T HN 2.022 nan 8.240 nan 0.000 0.494 16 G N 2.401 111.179 108.800 -0.037 0.000 2.184 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 16 G C 0.009 174.884 174.900 -0.043 0.000 0.975 16 G CA 0.490 45.566 45.100 -0.040 0.000 0.642 16 G HN 0.893 nan 8.290 nan 0.000 0.536 17 E N 0.276 120.451 120.200 -0.043 0.000 2.374 17 E HA 0.489 4.839 4.350 -0.000 0.000 0.260 17 E C 0.348 176.910 176.600 -0.062 0.000 1.101 17 E CA -0.447 55.925 56.400 -0.046 0.000 0.907 17 E CB 0.344 30.021 29.700 -0.038 0.000 1.014 17 E HN 0.209 nan 8.360 nan 0.000 0.427 18 K N 3.259 123.622 120.400 -0.062 0.000 2.296 18 K HA 0.246 4.566 4.320 -0.000 0.000 0.257 18 K C -1.663 174.888 176.600 -0.083 0.000 1.088 18 K CA -0.528 55.715 56.287 -0.075 0.000 0.980 18 K CB 0.580 33.042 32.500 -0.063 0.000 1.430 18 K HN 0.201 nan 8.250 nan 0.000 0.441 19 V N 2.739 122.589 119.914 -0.106 0.000 2.532 19 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 19 V C -0.164 175.830 176.094 -0.166 0.000 1.041 19 V CA -0.805 61.422 62.300 -0.122 0.000 0.926 19 V CB 1.811 33.558 31.823 -0.127 0.000 0.992 19 V HN 0.748 nan 8.190 nan 0.000 0.457 20 T N 5.225 119.683 114.554 -0.160 0.000 2.965 20 T HA 0.501 4.851 4.350 -0.000 0.000 0.306 20 T C -0.539 174.043 174.700 -0.198 0.000 0.991 20 T CA -0.316 61.671 62.100 -0.189 0.000 1.001 20 T CB 0.717 69.511 68.868 -0.123 0.000 0.984 20 T HN 0.425 nan 8.240 nan 0.000 0.446 21 L N 3.144 124.166 121.223 -0.335 0.000 2.261 21 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 21 L C 1.005 177.832 176.870 -0.071 0.000 1.059 21 L CA -0.614 54.045 54.840 -0.302 0.000 0.816 21 L CB 0.949 42.559 42.059 -0.747 0.000 1.191 21 L HN 0.565 nan 8.230 nan 0.000 0.431 22 S N 3.076 118.823 115.700 0.079 0.000 2.585 22 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 22 S C -0.407 174.418 174.600 0.374 0.000 1.339 22 S CA -0.466 57.841 58.200 0.178 0.000 1.028 22 S CB 1.086 64.351 63.200 0.108 0.000 0.906 22 S HN 0.787 nan 8.310 nan 0.000 0.528 23 c N 3.859 122.660 118.600 0.335 0.000 2.811 23 c HA 0.735 5.305 4.570 -0.000 0.000 0.352 23 c C -1.206 172.958 174.090 0.123 0.000 1.098 23 c CA -0.363 56.081 56.329 0.192 0.000 1.295 23 c CB 0.728 43.207 42.510 -0.051 0.000 1.758 23 c HN 1.082 nan 8.230 nan 0.000 0.488 24 Q N 3.484 123.327 119.800 0.072 0.000 2.389 24 Q HA 0.781 5.121 4.340 -0.000 0.000 0.277 24 Q C -1.043 174.974 176.000 0.027 0.000 1.082 24 Q CA -0.124 55.713 55.803 0.058 0.000 0.810 24 Q CB 1.985 30.759 28.738 0.059 0.000 1.374 24 Q HN 0.885 nan 8.270 nan 0.000 0.422 25 Q N -0.142 119.663 119.800 0.008 0.000 2.553 25 Q HA 0.701 5.041 4.340 -0.000 0.000 0.293 25 Q C -0.694 175.282 176.000 -0.041 0.000 1.038 25 Q CA -0.427 55.363 55.803 -0.022 0.000 0.777 25 Q CB 1.815 30.529 28.738 -0.041 0.000 1.487 25 Q HN 0.649 nan 8.270 nan 0.000 0.426 26 T N -3.420 111.085 114.554 -0.082 0.000 3.144 26 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 26 T C -0.026 174.577 174.700 -0.163 0.000 0.966 26 T CA 0.036 62.085 62.100 -0.085 0.000 0.907 26 T CB -0.470 68.365 68.868 -0.055 0.000 1.152 26 T HN 0.628 nan 8.240 nan 0.000 0.532 27 N N 2.590 121.111 118.700 -0.299 0.000 2.467 27 N HA 0.134 4.874 4.740 -0.000 0.000 0.184 27 N C 0.025 175.251 175.510 -0.473 0.000 1.106 27 N CA -0.102 52.615 53.050 -0.555 0.000 0.892 27 N CB -0.044 37.722 38.487 -1.202 0.000 0.969 27 N HN 0.222 nan 8.380 nan 0.000 0.454 28 N N 0.671 119.255 118.700 -0.193 0.000 2.740 28 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 28 N C -1.195 174.404 175.510 0.149 0.000 1.062 28 N CA 0.804 53.896 53.050 0.071 0.000 0.704 28 N CB -1.767 36.728 38.487 0.014 0.000 0.968 28 N HN 0.601 nan 8.380 nan 0.000 0.547 29 H N -0.238 118.857 119.070 0.041 0.000 2.511 29 H HA 0.251 4.807 4.556 -0.000 0.000 0.346 29 H C 1.330 176.622 175.328 -0.060 0.000 1.128 29 H CA -0.849 55.200 56.048 0.001 0.000 1.342 29 H CB 0.925 30.655 29.762 -0.053 0.000 1.470 29 H HN 0.053 nan 8.280 nan 0.000 0.546 30 N N 1.057 119.851 118.700 0.157 0.000 2.333 30 N HA -0.068 4.672 4.740 -0.000 0.000 0.178 30 N C -0.282 175.207 175.510 -0.036 0.000 1.018 30 N CA 0.652 53.740 53.050 0.063 0.000 0.882 30 N CB 0.133 38.693 38.487 0.122 0.000 0.984 30 N HN 0.544 nan 8.380 nan 0.000 0.434 31 N N 0.847 119.558 118.700 0.017 0.000 2.498 31 N HA 0.323 5.063 4.740 -0.000 0.000 0.287 31 N C -0.262 175.121 175.510 -0.212 0.000 1.097 31 N CA 0.128 53.137 53.050 -0.069 0.000 0.973 31 N CB 1.888 40.468 38.487 0.154 0.000 1.153 31 N HN 0.020 nan 8.380 nan 0.000 0.472 32 M N 1.424 120.665 119.600 -0.597 0.000 2.575 32 M HA 0.439 4.919 4.480 -0.000 0.000 0.284 32 M C -1.618 174.257 176.300 -0.708 0.000 1.253 32 M CA -0.677 54.357 55.300 -0.444 0.000 0.861 32 M CB 2.244 34.601 32.600 -0.405 0.000 1.733 32 M HN 0.410 nan 8.290 nan 0.000 0.462 33 Y N -0.862 119.437 120.300 -0.002 0.000 2.562 33 Y HA 0.493 5.043 4.550 -0.000 0.000 0.345 33 Y C -1.585 174.364 175.900 0.082 0.000 1.045 33 Y CA -0.808 57.337 58.100 0.075 0.000 1.028 33 Y CB 1.681 40.071 38.460 -0.118 0.000 1.297 33 Y HN 0.655 nan 8.280 nan 0.000 0.463 34 W N 2.667 124.122 121.300 0.260 0.000 2.587 34 W HA 0.597 5.257 4.660 -0.000 0.000 0.324 34 W C -1.510 175.032 176.519 0.038 0.000 1.008 34 W CA -0.526 56.922 57.345 0.172 0.000 1.265 34 W CB 1.169 30.624 29.460 -0.008 0.000 1.328 34 W HN 0.396 nan 8.180 nan 0.000 0.432 35 Y N 1.852 122.491 120.300 0.564 0.000 2.602 35 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 35 Y C 0.464 176.619 175.900 0.424 0.000 1.114 35 Y CA -1.590 56.751 58.100 0.402 0.000 1.182 35 Y CB 1.267 39.935 38.460 0.346 0.000 1.305 35 Y HN 0.307 nan 8.280 nan 0.000 0.502 36 R N 0.762 121.487 120.500 0.375 0.000 2.778 36 R HA 0.613 4.953 4.340 -0.000 0.000 0.277 36 R C -1.424 174.958 176.300 0.137 0.000 0.977 36 R CA -1.066 55.102 56.100 0.114 0.000 0.950 36 R CB 1.951 32.159 30.300 -0.154 0.000 1.165 36 R HN 0.751 nan 8.270 nan 0.000 0.474 37 Q N 1.786 121.640 119.800 0.090 0.000 2.325 37 Q HA 0.287 4.627 4.340 -0.000 0.000 0.270 37 Q C -1.612 174.424 176.000 0.060 0.000 1.020 37 Q CA -0.637 55.231 55.803 0.108 0.000 0.785 37 Q CB 1.805 30.658 28.738 0.191 0.000 1.259 37 Q HN 0.694 nan 8.270 nan 0.000 0.452 38 D N 2.846 123.301 120.400 0.091 0.000 2.970 38 D HA 0.063 4.703 4.640 -0.000 0.000 0.230 38 D C 0.624 176.980 176.300 0.093 0.000 1.276 38 D CA -0.124 53.943 54.000 0.112 0.000 0.910 38 D CB 2.267 43.181 40.800 0.190 0.000 1.590 38 D HN 0.755 nan 8.370 nan 0.000 0.551 39 T N -1.066 113.499 114.554 0.019 0.000 2.915 39 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 39 T C 1.839 176.470 174.700 -0.115 0.000 1.071 39 T CA 1.342 63.422 62.100 -0.034 0.000 1.132 39 T CB -0.121 68.732 68.868 -0.026 0.000 0.878 39 T HN 0.446 nan 8.240 nan 0.000 0.479 40 G N 0.805 109.464 108.800 -0.236 0.000 2.422 40 G HA2 0.054 4.014 3.960 -0.000 0.000 0.218 40 G HA3 0.054 4.014 3.960 -0.000 0.000 0.218 40 G C 0.404 174.989 174.900 -0.526 0.000 1.140 40 G CA 0.383 45.214 45.100 -0.448 0.000 0.775 40 G HN 0.706 nan 8.290 nan 0.000 0.545 41 H N -2.069 116.997 119.070 -0.008 0.000 2.649 41 H HA 0.641 5.197 4.556 -0.000 0.000 0.337 41 H C 1.021 176.335 175.328 -0.023 0.000 1.282 41 H CA -0.373 55.670 56.048 -0.008 0.000 1.333 41 H CB 1.184 30.951 29.762 0.009 0.000 1.787 41 H HN 0.117 nan 8.280 nan 0.000 0.632 42 G N -0.298 108.560 108.800 0.097 0.000 3.434 42 G HA2 0.308 4.268 3.960 -0.000 0.000 0.192 42 G HA3 0.308 4.268 3.960 -0.000 0.000 0.192 42 G C -0.513 174.392 174.900 0.008 0.000 1.704 42 G CA -0.767 44.330 45.100 -0.005 0.000 0.936 42 G HN 0.389 nan 8.290 nan 0.000 0.623 43 L N 1.660 122.846 121.223 -0.062 0.000 2.319 43 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 43 L C 0.092 177.046 176.870 0.141 0.000 1.099 43 L CA -0.233 54.599 54.840 -0.013 0.000 0.828 43 L CB 0.869 42.739 42.059 -0.316 0.000 1.150 43 L HN 0.354 nan 8.230 nan 0.000 0.442 44 R N 3.486 124.122 120.500 0.227 0.000 2.562 44 R HA 0.552 4.892 4.340 -0.000 0.000 0.298 44 R C -1.035 175.444 176.300 0.299 0.000 0.961 44 R CA -1.136 55.093 56.100 0.216 0.000 0.881 44 R CB 2.025 32.368 30.300 0.071 0.000 1.159 44 R HN 0.282 nan 8.270 nan 0.000 0.450 45 L N 3.362 124.714 121.223 0.215 0.000 2.331 45 L HA 0.253 4.593 4.340 -0.000 0.000 0.278 45 L C 0.325 177.166 176.870 -0.047 0.000 1.106 45 L CA 0.280 55.103 54.840 -0.028 0.000 0.824 45 L CB 0.661 42.662 42.059 -0.097 0.000 1.142 45 L HN 0.758 nan 8.230 nan 0.000 0.443 46 I N 3.272 123.781 120.570 -0.103 0.000 2.962 46 I HA 0.148 4.317 4.170 -0.000 0.000 0.246 46 I C 0.200 176.102 176.117 -0.359 0.000 1.091 46 I CA 0.006 61.148 61.300 -0.263 0.000 1.469 46 I CB -0.029 37.700 38.000 -0.451 0.000 1.324 46 I HN 0.498 nan 8.210 nan 0.000 0.461 47 H N -0.894 118.250 119.070 0.122 0.000 2.928 47 H HA 0.469 5.025 4.556 -0.000 0.000 0.371 47 H C -1.481 174.062 175.328 0.358 0.000 1.186 47 H CA -0.625 55.540 56.048 0.195 0.000 1.134 47 H CB 2.129 31.997 29.762 0.178 0.000 1.824 47 H HN 0.031 nan 8.280 nan 0.000 0.554 48 Y N -1.139 119.251 120.300 0.150 0.000 2.805 48 Y HA 0.685 5.235 4.550 -0.000 0.000 0.323 48 Y C -0.600 175.004 175.900 -0.493 0.000 1.279 48 Y CA -1.356 56.597 58.100 -0.246 0.000 1.103 48 Y CB 1.293 39.416 38.460 -0.563 0.000 1.324 48 Y HN 0.495 nan 8.280 nan 0.000 0.498 49 S N -0.491 114.703 115.700 -0.844 0.000 2.584 49 S HA 0.373 4.843 4.470 -0.000 0.000 0.280 49 S C -1.803 172.455 174.600 -0.569 0.000 1.162 49 S CA -0.606 57.114 58.200 -0.800 0.000 0.951 49 S CB 0.301 62.897 63.200 -1.006 0.000 1.108 49 S HN 0.615 nan 8.310 nan 0.000 0.464 50 Y N 3.278 123.411 120.300 -0.278 0.000 2.468 50 Y HA 0.543 5.093 4.550 -0.000 0.000 0.268 50 Y C 1.462 177.284 175.900 -0.131 0.000 1.177 50 Y CA 0.272 58.279 58.100 -0.156 0.000 1.265 50 Y CB 0.530 38.954 38.460 -0.061 0.000 1.103 50 Y HN 1.017 nan 8.280 nan 0.000 0.522 51 G N -1.139 107.640 108.800 -0.035 0.000 2.320 51 G HA2 0.252 4.212 3.960 -0.000 0.000 0.297 51 G HA3 0.252 4.212 3.960 -0.000 0.000 0.297 51 G C -1.584 173.294 174.900 -0.036 0.000 1.344 51 G CA -0.595 44.501 45.100 -0.007 0.000 0.851 51 G HN 0.018 nan 8.290 nan 0.000 0.567 52 V N 0.601 120.533 119.914 0.029 0.000 2.585 52 V HA 0.515 4.635 4.120 -0.000 0.000 0.296 52 V C 1.463 177.562 176.094 0.007 0.000 1.035 52 V CA 2.188 64.501 62.300 0.022 0.000 1.084 52 V CB 0.690 32.553 31.823 0.066 0.000 0.953 52 V HN 2.970 nan 8.190 nan 0.000 0.483 53 G N 4.579 113.378 108.800 -0.002 0.000 2.258 53 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.233 53 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.233 53 G C 0.221 175.104 174.900 -0.030 0.000 1.006 53 G CA 0.424 45.520 45.100 -0.007 0.000 0.620 53 G HN 1.358 nan 8.290 nan 0.000 0.511 54 N N 0.802 119.470 118.700 -0.055 0.000 2.430 54 N HA 0.636 5.376 4.740 -0.000 0.000 0.292 54 N C -0.134 175.276 175.510 -0.167 0.000 1.051 54 N CA 0.630 53.623 53.050 -0.095 0.000 0.917 54 N CB 1.469 39.909 38.487 -0.078 0.000 1.164 54 N HN 0.592 nan 8.380 nan 0.000 0.484 55 T N 0.032 114.474 114.554 -0.186 0.000 2.916 55 T HA 0.553 4.903 4.350 -0.000 0.000 0.305 55 T C -1.189 173.303 174.700 -0.347 0.000 1.119 55 T CA -0.903 61.050 62.100 -0.246 0.000 1.008 55 T CB 1.746 70.565 68.868 -0.081 0.000 1.129 55 T HN 0.349 nan 8.240 nan 0.000 0.480 56 E N 1.199 121.050 120.200 -0.582 0.000 2.369 56 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 56 E C -0.815 175.579 176.600 -0.344 0.000 0.909 56 E CA -0.973 55.052 56.400 -0.625 0.000 0.775 56 E CB 2.471 31.515 29.700 -1.094 0.000 1.270 56 E HN 0.648 nan 8.360 nan 0.000 0.445 57 K N 0.606 120.990 120.400 -0.026 0.000 2.298 57 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 57 K C 0.608 177.362 176.600 0.255 0.000 1.032 57 K CA -0.175 56.224 56.287 0.187 0.000 0.958 57 K CB 0.925 33.511 32.500 0.143 0.000 0.978 57 K HN 0.573 nan 8.250 nan 0.000 0.472 58 G N 1.685 110.598 108.800 0.189 0.000 2.582 58 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.232 58 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.232 58 G C -0.091 174.854 174.900 0.076 0.000 1.458 58 G CA -0.262 44.940 45.100 0.171 0.000 1.062 58 G HN 0.623 nan 8.290 nan 0.000 0.566 59 D N -0.738 119.688 120.400 0.043 0.000 2.323 59 D HA 0.054 4.694 4.640 -0.000 0.000 0.209 59 D C 1.005 177.315 176.300 0.016 0.000 0.973 59 D CA 0.641 54.663 54.000 0.037 0.000 0.874 59 D CB 0.103 40.928 40.800 0.041 0.000 0.930 59 D HN 0.345 nan 8.370 nan 0.000 0.521 60 I N -3.641 116.922 120.570 -0.012 0.000 2.948 60 I HA 0.337 4.507 4.170 -0.000 0.000 0.308 60 I C -2.369 173.735 176.117 -0.022 0.000 1.478 60 I CA -1.493 59.805 61.300 -0.003 0.000 0.843 60 I CB 1.467 39.468 38.000 0.002 0.000 2.100 60 I HN -0.282 nan 8.210 nan 0.000 0.625 61 P HA 0.039 nan 4.420 nan 0.000 0.235 61 P C -0.092 177.290 177.300 0.138 0.000 1.177 61 P CA 0.444 63.454 63.100 -0.150 0.000 0.785 61 P CB 0.123 31.745 31.700 -0.129 0.000 0.885 62 D N 0.956 121.435 120.400 0.132 0.000 2.586 62 D HA 0.157 4.797 4.640 -0.000 0.000 0.234 62 D C 1.733 178.085 176.300 0.088 0.000 1.132 62 D CA 2.018 56.085 54.000 0.111 0.000 0.860 62 D CB -0.054 40.784 40.800 0.065 0.000 1.159 62 D HN 0.248 nan 8.370 nan 0.000 0.490 63 G N 1.874 110.673 108.800 -0.001 0.000 2.225 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 63 G C -0.054 174.653 174.900 -0.321 0.000 0.988 63 G CA 0.129 45.113 45.100 -0.193 0.000 0.625 63 G HN 0.501 nan 8.290 nan 0.000 0.527 64 Y N 0.685 121.012 120.300 0.046 0.000 2.487 64 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 64 Y C 0.694 176.724 175.900 0.217 0.000 1.076 64 Y CA -0.989 57.155 58.100 0.074 0.000 1.115 64 Y CB 1.336 39.817 38.460 0.036 0.000 1.235 64 Y HN 0.175 nan 8.280 nan 0.000 0.468 65 E N 0.583 120.907 120.200 0.207 0.000 2.370 65 E HA 0.890 5.240 4.350 -0.000 0.000 0.259 65 E C -1.266 175.248 176.600 -0.142 0.000 0.947 65 E CA -1.357 55.029 56.400 -0.023 0.000 0.809 65 E CB 2.386 32.045 29.700 -0.068 0.000 1.300 65 E HN 0.661 nan 8.360 nan 0.000 0.419 66 A N 0.451 123.097 122.820 -0.290 0.000 2.610 66 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 66 A C -1.457 176.067 177.584 -0.101 0.000 1.086 66 A CA -0.511 51.389 52.037 -0.228 0.000 0.677 66 A CB 2.019 20.903 19.000 -0.194 0.000 1.278 66 A HN 0.338 nan 8.150 nan 0.000 0.414 67 S N -0.486 115.208 115.700 -0.009 0.000 2.546 67 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 67 S C -0.963 173.783 174.600 0.243 0.000 1.140 67 S CA -0.505 57.741 58.200 0.077 0.000 0.920 67 S CB 1.668 64.875 63.200 0.011 0.000 1.083 67 S HN 1.142 nan 8.310 nan 0.000 0.476 68 R N 4.472 125.089 120.500 0.194 0.000 2.860 68 R HA 0.458 4.798 4.340 -0.000 0.000 0.282 68 R C -1.909 174.449 176.300 0.097 0.000 1.408 68 R CA -1.916 54.301 56.100 0.195 0.000 1.636 68 R CB 0.685 31.017 30.300 0.053 0.000 1.187 68 R HN 0.512 nan 8.270 nan 0.000 0.611 69 P HA -0.053 nan 4.420 nan 0.000 0.230 69 P C -0.617 176.716 177.300 0.056 0.000 1.158 69 P CA 0.753 63.888 63.100 0.058 0.000 0.769 69 P CB 0.383 32.114 31.700 0.051 0.000 0.807 70 S N -3.162 112.578 115.700 0.068 0.000 2.636 70 S HA 0.146 4.615 4.470 -0.000 0.000 0.266 70 S C 0.791 175.439 174.600 0.079 0.000 1.147 70 S CA -0.735 57.509 58.200 0.074 0.000 0.815 70 S CB 0.472 63.715 63.200 0.070 0.000 1.119 70 S HN -0.032 nan 8.310 nan 0.000 0.470 71 H N 1.296 120.374 119.070 0.013 0.000 2.387 71 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 71 H C 1.404 176.737 175.328 0.008 0.000 1.090 71 H CA 2.289 58.338 56.048 0.003 0.000 1.332 71 H CB 0.177 29.936 29.762 -0.005 0.000 1.386 71 H HN 0.771 nan 8.280 nan 0.000 0.516 72 E N 0.837 121.066 120.200 0.047 0.000 2.478 72 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 72 E C 0.538 177.152 176.600 0.025 0.000 1.045 72 E CA 0.150 56.557 56.400 0.013 0.000 0.868 72 E CB 0.092 29.821 29.700 0.048 0.000 0.885 72 E HN 0.416 nan 8.360 nan 0.000 0.505 73 Q N -0.049 119.784 119.800 0.056 0.000 2.359 73 Q HA 0.517 4.857 4.340 -0.000 0.000 0.274 73 Q C -2.084 174.058 176.000 0.236 0.000 1.074 73 Q CA -0.893 54.983 55.803 0.123 0.000 0.810 73 Q CB 1.670 30.471 28.738 0.104 0.000 1.342 73 Q HN 0.010 nan 8.270 nan 0.000 0.427 74 F N 1.964 121.965 119.950 0.085 0.000 2.689 74 F HA 0.660 5.187 4.527 -0.000 0.000 0.332 74 F C -1.717 174.311 175.800 0.379 0.000 1.209 74 F CA -0.376 57.711 58.000 0.145 0.000 1.028 74 F CB 1.882 40.919 39.000 0.061 0.000 1.291 74 F HN 0.563 nan 8.300 nan 0.000 0.500 75 S N 5.981 121.658 115.700 -0.037 0.000 2.503 75 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 75 S C -1.306 173.018 174.600 -0.459 0.000 1.087 75 S CA -0.610 57.526 58.200 -0.108 0.000 1.042 75 S CB 1.992 65.151 63.200 -0.069 0.000 1.043 75 S HN 0.665 nan 8.310 nan 0.000 0.489 76 L N 3.371 124.137 121.223 -0.762 0.000 2.322 76 L HA 0.680 5.020 4.340 -0.000 0.000 0.279 76 L C -1.323 175.245 176.870 -0.503 0.000 1.036 76 L CA -0.293 54.020 54.840 -0.878 0.000 0.807 76 L CB 0.764 41.864 42.059 -1.597 0.000 1.226 76 L HN 0.648 nan 8.230 nan 0.000 0.433 77 I N 5.544 125.940 120.570 -0.291 0.000 2.500 77 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 77 I C -1.333 174.706 176.117 -0.130 0.000 1.063 77 I CA -0.618 60.565 61.300 -0.196 0.000 1.062 77 I CB 1.767 39.679 38.000 -0.146 0.000 1.223 77 I HN 0.358 nan 8.210 nan 0.000 0.435 78 L N 6.659 127.777 121.223 -0.175 0.000 2.257 78 L HA 0.298 4.638 4.340 -0.000 0.000 0.290 78 L C 1.206 177.979 176.870 -0.161 0.000 1.044 78 L CA -0.282 54.429 54.840 -0.215 0.000 0.810 78 L CB 1.252 43.163 42.059 -0.247 0.000 1.193 78 L HN 0.549 nan 8.230 nan 0.000 0.425 79 V N 0.352 120.178 119.914 -0.146 0.000 2.223 79 V HA -0.032 4.088 4.120 -0.000 0.000 0.244 79 V C 0.903 176.941 176.094 -0.093 0.000 1.045 79 V CA 1.257 63.496 62.300 -0.102 0.000 1.000 79 V CB -0.587 31.187 31.823 -0.081 0.000 0.635 79 V HN 0.816 nan 8.190 nan 0.000 0.445 80 S N 0.410 116.051 115.700 -0.098 0.000 2.774 80 S HA 0.826 5.296 4.470 -0.000 0.000 0.297 80 S C -0.282 174.259 174.600 -0.098 0.000 1.143 80 S CA -0.116 58.034 58.200 -0.084 0.000 1.090 80 S CB 0.994 64.156 63.200 -0.062 0.000 1.019 80 S HN 1.281 nan 8.310 nan 0.000 0.482 81 A N 3.450 126.214 122.820 -0.093 0.000 2.540 81 A HA 0.534 4.854 4.320 -0.000 0.000 0.239 81 A C 0.919 178.462 177.584 -0.068 0.000 1.061 81 A CA 0.212 52.193 52.037 -0.092 0.000 0.758 81 A CB -0.363 18.598 19.000 -0.065 0.000 0.991 81 A HN 1.336 nan 8.150 nan 0.000 0.502 82 T N -0.037 114.475 114.554 -0.070 0.000 2.950 82 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 82 T C -2.277 172.414 174.700 -0.016 0.000 1.035 82 T CA -1.819 60.256 62.100 -0.042 0.000 1.028 82 T CB 1.686 70.527 68.868 -0.045 0.000 1.109 82 T HN 0.266 nan 8.240 nan 0.000 0.514 83 P HA -0.013 nan 4.420 nan 0.000 0.223 83 P C 1.594 178.907 177.300 0.022 0.000 1.151 83 P CA 0.760 63.865 63.100 0.009 0.000 0.787 83 P CB -0.103 31.601 31.700 0.007 0.000 0.788 84 S N -0.782 114.929 115.700 0.019 0.000 2.595 84 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 84 S C 1.420 176.055 174.600 0.059 0.000 0.974 84 S CA 0.540 58.760 58.200 0.033 0.000 0.942 84 S CB -1.044 62.172 63.200 0.026 0.000 0.766 84 S HN 0.266 nan 8.310 nan 0.000 0.536 85 Q N 1.961 121.800 119.800 0.065 0.000 2.222 85 Q HA 0.184 4.524 4.340 -0.000 0.000 0.206 85 Q C -0.120 175.990 176.000 0.183 0.000 0.877 85 Q CA -0.115 55.777 55.803 0.149 0.000 0.958 85 Q CB 0.308 29.094 28.738 0.081 0.000 1.075 85 Q HN 0.706 nan 8.270 nan 0.000 0.483 86 S N -0.124 115.635 115.700 0.098 0.000 2.513 86 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 86 S C -0.111 174.501 174.600 0.021 0.000 1.254 86 S CA -0.513 57.736 58.200 0.081 0.000 1.053 86 S CB 2.000 65.230 63.200 0.051 0.000 0.958 86 S HN 0.126 nan 8.310 nan 0.000 0.491 87 S N 1.075 116.754 115.700 -0.036 0.000 2.683 87 S HA 0.422 4.892 4.470 -0.000 0.000 0.264 87 S C -1.854 172.606 174.600 -0.233 0.000 1.066 87 S CA -0.733 57.356 58.200 -0.186 0.000 0.846 87 S CB 0.363 63.330 63.200 -0.388 0.000 1.114 87 S HN 0.828 nan 8.310 nan 0.000 0.476 88 V N 2.671 122.445 119.914 -0.234 0.000 2.398 88 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 88 V C -1.288 174.676 176.094 -0.218 0.000 1.026 88 V CA -0.361 61.848 62.300 -0.153 0.000 0.868 88 V CB 0.808 32.626 31.823 -0.008 0.000 0.982 88 V HN 0.762 nan 8.190 nan 0.000 0.443 89 Y N 4.149 124.465 120.300 0.026 0.000 2.330 89 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 89 Y C -0.319 175.676 175.900 0.158 0.000 1.036 89 Y CA -0.343 57.882 58.100 0.208 0.000 1.125 89 Y CB 1.515 40.092 38.460 0.195 0.000 1.194 89 Y HN 0.512 nan 8.280 nan 0.000 0.469 90 F N 2.284 122.623 119.950 0.648 0.000 2.493 90 F HA 0.448 4.975 4.527 -0.000 0.000 0.329 90 F C -0.147 175.874 175.800 0.368 0.000 1.126 90 F CA -0.925 57.364 58.000 0.480 0.000 0.937 90 F CB 1.159 40.393 39.000 0.389 0.000 1.146 90 F HN 0.461 nan 8.300 nan 0.000 0.442 91 c N 3.525 122.131 118.600 0.010 0.000 2.364 91 c HA 0.962 5.532 4.570 -0.000 0.000 0.356 91 c C -0.263 173.782 174.090 -0.075 0.000 1.201 91 c CA -0.080 55.909 56.329 -0.566 0.000 2.227 91 c CB -0.154 41.679 42.510 -1.128 0.000 2.387 91 c HN 0.974 nan 8.230 nan 0.000 0.546 92 A N 3.169 125.920 122.820 -0.114 0.000 2.594 92 A HA 0.808 5.128 4.320 -0.000 0.000 0.295 92 A C -0.583 177.023 177.584 0.037 0.000 1.071 92 A CA 0.008 51.934 52.037 -0.185 0.000 0.685 92 A CB 1.432 19.985 19.000 -0.746 0.000 1.285 92 A HN 1.666 nan 8.150 nan 0.000 0.405 93 S N 0.121 115.860 115.700 0.064 0.000 2.689 93 S HA 0.956 5.426 4.470 -0.000 0.000 0.306 93 S C -0.073 174.625 174.600 0.163 0.000 1.104 93 S CA 0.023 58.323 58.200 0.167 0.000 0.973 93 S CB 1.867 65.182 63.200 0.191 0.000 1.121 93 S HN 2.445 nan 8.310 nan 0.000 0.523 94 G N -0.509 108.322 108.800 0.050 0.000 2.632 94 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 94 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 94 G C -1.878 172.831 174.900 -0.319 0.000 1.465 94 G CA -0.165 44.849 45.100 -0.143 0.000 0.824 94 G HN 1.495 nan 8.290 nan 0.000 0.509 95 V N 0.429 120.156 119.914 -0.313 0.000 3.048 95 V HA 0.829 4.949 4.120 -0.000 0.000 0.303 95 V C 0.970 177.037 176.094 -0.045 0.000 1.214 95 V CA 1.329 63.543 62.300 -0.143 0.000 0.984 95 V CB 1.505 33.248 31.823 -0.134 0.000 1.054 95 V HN 2.866 nan 8.190 nan 0.000 0.430 96 G N 4.778 113.574 108.800 -0.007 0.000 2.611 96 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.301 96 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.301 96 G C 0.908 175.805 174.900 -0.005 0.000 1.233 96 G CA 0.316 45.416 45.100 0.001 0.000 0.993 96 G HN 2.267 nan 8.290 nan 0.000 0.553 97 G N 0.123 108.917 108.800 -0.010 0.000 3.371 97 G HA2 0.510 4.470 3.960 -0.000 0.000 0.248 97 G HA3 0.510 4.470 3.960 -0.000 0.000 0.248 97 G C 0.618 175.491 174.900 -0.045 0.000 1.161 97 G CA 1.659 46.744 45.100 -0.025 0.000 0.796 97 G HN 1.629 nan 8.290 nan 0.000 0.539 98 T N -0.678 113.852 114.554 -0.039 0.000 2.797 98 T HA 0.673 5.023 4.350 -0.000 0.000 0.279 98 T C -1.108 173.543 174.700 -0.081 0.000 0.991 98 T CA -0.715 61.340 62.100 -0.075 0.000 0.979 98 T CB 1.986 70.829 68.868 -0.042 0.000 0.943 98 T HN -0.120 nan 8.240 nan 0.000 0.444 99 L N 4.275 125.389 121.223 -0.183 0.000 2.346 99 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 99 L C -1.467 175.256 176.870 -0.246 0.000 1.007 99 L CA -0.908 53.823 54.840 -0.181 0.000 0.818 99 L CB 1.620 43.528 42.059 -0.253 0.000 1.284 99 L HN 0.744 nan 8.230 nan 0.000 0.424 100 Y N 3.801 123.991 120.300 -0.183 0.000 2.363 100 Y HA 0.469 5.019 4.550 -0.000 0.000 0.325 100 Y C -0.378 175.448 175.900 -0.123 0.000 0.984 100 Y CA -0.808 57.275 58.100 -0.028 0.000 1.248 100 Y CB 0.800 39.299 38.460 0.066 0.000 1.116 100 Y HN 0.316 nan 8.280 nan 0.000 0.470 101 F N 1.114 121.132 119.950 0.114 0.000 2.378 101 F HA 0.621 5.148 4.527 -0.000 0.000 0.319 101 F C 1.219 177.120 175.800 0.167 0.000 1.155 101 F CA -0.054 58.017 58.000 0.118 0.000 1.157 101 F CB 0.771 39.774 39.000 0.005 0.000 1.252 101 F HN 0.523 nan 8.300 nan 0.000 0.550 102 G N -0.308 108.734 108.800 0.404 0.000 2.753 102 G HA2 0.508 4.468 3.960 -0.000 0.000 0.285 102 G HA3 0.508 4.468 3.960 -0.000 0.000 0.285 102 G C 0.251 175.398 174.900 0.413 0.000 1.344 102 G CA -0.324 44.961 45.100 0.309 0.000 1.050 102 G HN 0.795 nan 8.290 nan 0.000 0.532 103 A N -1.820 121.143 122.820 0.237 0.000 2.119 103 A HA 0.539 4.859 4.320 -0.000 0.000 0.216 103 A C 1.409 179.025 177.584 0.053 0.000 1.152 103 A CA 1.616 53.777 52.037 0.207 0.000 0.708 103 A CB -0.837 18.236 19.000 0.122 0.000 0.805 103 A HN 2.519 nan 8.150 nan 0.000 0.460 104 G N -2.960 105.697 108.800 -0.238 0.000 2.570 104 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 104 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 104 G C -0.584 174.149 174.900 -0.278 0.000 1.257 104 G CA -0.353 44.254 45.100 -0.822 0.000 0.846 104 G HN 0.712 nan 8.290 nan 0.000 0.627 105 T N 1.002 115.430 114.554 -0.210 0.000 3.143 105 T HA 0.532 4.882 4.350 -0.000 0.000 0.312 105 T C 0.073 174.801 174.700 0.046 0.000 0.986 105 T CA -0.651 61.457 62.100 0.014 0.000 1.024 105 T CB 1.408 70.367 68.868 0.151 0.000 1.030 105 T HN 0.685 nan 8.240 nan 0.000 0.448 106 R N 2.596 123.118 120.500 0.036 0.000 2.297 106 R HA 0.730 5.070 4.340 -0.000 0.000 0.308 106 R C -1.212 175.135 176.300 0.079 0.000 1.029 106 R CA -0.702 55.423 56.100 0.042 0.000 0.929 106 R CB 0.819 31.133 30.300 0.024 0.000 1.046 106 R HN 0.486 nan 8.270 nan 0.000 0.461 107 L N 2.279 123.562 121.223 0.100 0.000 2.493 107 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 107 L C -1.382 175.544 176.870 0.093 0.000 0.954 107 L CA -0.131 54.780 54.840 0.118 0.000 0.844 107 L CB 2.263 44.455 42.059 0.220 0.000 1.302 107 L HN 0.717 nan 8.230 nan 0.000 0.405 108 S N 3.137 118.874 115.700 0.063 0.000 2.526 108 S HA 0.851 5.321 4.470 -0.000 0.000 0.293 108 S C -1.037 173.586 174.600 0.038 0.000 1.092 108 S CA -0.780 57.449 58.200 0.048 0.000 0.980 108 S CB 1.979 65.198 63.200 0.032 0.000 1.048 108 S HN 0.450 nan 8.310 nan 0.000 0.483 109 V N 4.069 124.003 119.914 0.034 0.000 2.313 109 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 109 V C -0.078 176.022 176.094 0.011 0.000 1.017 109 V CA -0.773 61.538 62.300 0.018 0.000 0.823 109 V CB 0.877 32.710 31.823 0.016 0.000 1.010 109 V HN 0.814 nan 8.190 nan 0.000 0.443 110 L N 0.000 121.227 121.223 0.006 0.000 2.949 110 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 110 L CA 0.000 54.842 54.840 0.004 0.000 0.813 110 L CB 0.000 42.061 42.059 0.003 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502