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_K 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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 A N -0.043 122.790 122.820 0.023 0.000 1.663 3 A HA 0.732 5.052 4.320 0.000 0.000 0.152 3 A C -0.712 176.885 177.584 0.022 0.000 1.634 3 A CA 0.802 52.854 52.037 0.025 0.000 1.780 3 A CB 0.012 19.067 19.000 0.093 0.000 1.649 3 A HN 1.793 nan 8.150 nan 0.000 1.147 4 V N 2.345 122.297 119.914 0.064 0.000 2.439 4 V HA 0.429 4.549 4.120 0.000 0.000 0.277 4 V C -1.036 175.107 176.094 0.082 0.000 1.008 4 V CA -0.296 62.044 62.300 0.067 0.000 0.846 4 V CB 1.135 33.011 31.823 0.088 0.000 1.031 4 V HN 0.501 nan 8.190 nan 0.000 0.441 5 T N 4.985 119.582 114.554 0.072 0.000 2.762 5 T HA 0.339 4.689 4.350 0.000 0.000 0.303 5 T C -0.014 174.747 174.700 0.103 0.000 0.977 5 T CA -0.344 61.806 62.100 0.083 0.000 0.961 5 T CB 0.513 69.422 68.868 0.069 0.000 0.944 5 T HN 0.648 nan 8.240 nan 0.000 0.481 6 Q N 2.345 122.218 119.800 0.122 0.000 2.296 6 Q HA 0.469 4.809 4.340 0.000 0.000 0.262 6 Q C 0.124 176.215 176.000 0.152 0.000 0.981 6 Q CA -0.522 55.389 55.803 0.181 0.000 0.905 6 Q CB 0.725 29.597 28.738 0.222 0.000 1.186 6 Q HN 0.722 nan 8.270 nan 0.000 0.399 7 S N 2.054 117.845 115.700 0.151 0.000 2.536 7 S HA 0.723 5.193 4.470 0.000 0.000 0.287 7 S C -2.698 171.946 174.600 0.074 0.000 1.101 7 S CA -1.574 56.684 58.200 0.097 0.000 0.950 7 S CB 2.110 65.352 63.200 0.069 0.000 1.056 7 S HN 0.355 nan 8.310 nan 0.000 0.481 8 P HA 0.451 nan 4.420 nan 0.000 0.278 8 P C 0.236 177.569 177.300 0.055 0.000 1.266 8 P CA -0.701 62.422 63.100 0.039 0.000 0.807 8 P CB 0.893 32.602 31.700 0.015 0.000 1.094 9 R N 0.001 120.531 120.500 0.049 0.000 2.093 9 R HA 0.145 4.485 4.340 0.000 0.000 0.224 9 R C 0.650 176.974 176.300 0.040 0.000 1.101 9 R CA 0.982 57.112 56.100 0.050 0.000 0.979 9 R CB -0.405 29.922 30.300 0.045 0.000 0.877 9 R HN 0.549 nan 8.270 nan 0.000 0.441 10 N N 0.859 119.578 118.700 0.033 0.000 2.258 10 N HA 0.216 4.956 4.740 0.000 0.000 0.299 10 N C -1.361 174.162 175.510 0.022 0.000 1.047 10 N CA -0.388 52.680 53.050 0.029 0.000 0.814 10 N CB 2.652 41.154 38.487 0.025 0.000 1.413 10 N HN -0.162 nan 8.380 nan 0.000 0.478 11 K N 0.768 121.182 120.400 0.024 0.000 2.527 11 K HA 0.487 4.807 4.320 0.000 0.000 0.260 11 K C -1.755 174.852 176.600 0.013 0.000 0.937 11 K CA -0.706 55.587 56.287 0.010 0.000 0.826 11 K CB 1.455 33.950 32.500 -0.009 0.000 1.359 11 K HN 0.195 nan 8.250 nan 0.000 0.434 12 V N 0.666 120.581 119.914 0.002 0.000 2.482 12 V HA 0.998 5.118 4.120 0.000 0.000 0.295 12 V C -0.846 175.243 176.094 -0.008 0.000 1.026 12 V CA -0.511 61.790 62.300 0.002 0.000 0.856 12 V CB 0.957 32.782 31.823 0.002 0.000 1.001 12 V HN 0.870 nan 8.190 nan 0.000 0.424 13 A N 4.072 126.887 122.820 -0.008 0.000 2.515 13 A HA 0.926 5.246 4.320 0.000 0.000 0.298 13 A C -0.771 176.804 177.584 -0.015 0.000 1.059 13 A CA -0.712 51.315 52.037 -0.018 0.000 0.698 13 A CB 2.180 21.162 19.000 -0.029 0.000 1.289 13 A HN 1.424 nan 8.150 nan 0.000 0.404 14 V N 1.265 121.166 119.914 -0.021 0.000 2.481 14 V HA 0.591 4.711 4.120 0.000 0.000 0.286 14 V C 1.142 177.221 176.094 -0.026 0.000 1.042 14 V CA -0.067 62.222 62.300 -0.019 0.000 0.928 14 V CB 1.252 33.065 31.823 -0.018 0.000 0.986 14 V HN 1.183 nan 8.190 nan 0.000 0.462 15 T N 1.604 116.144 114.554 -0.023 0.000 2.946 15 T HA 0.359 4.709 4.350 0.000 0.000 0.312 15 T C 1.356 176.035 174.700 -0.035 0.000 1.066 15 T CA 0.821 62.904 62.100 -0.030 0.000 1.138 15 T CB 0.480 69.333 68.868 -0.024 0.000 1.014 15 T HN 2.285 nan 8.240 nan 0.000 0.544 16 G N 1.953 110.726 108.800 -0.046 0.000 2.205 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 16 G C -0.039 174.829 174.900 -0.053 0.000 0.980 16 G CA 0.432 45.503 45.100 -0.049 0.000 0.632 16 G HN 1.167 nan 8.290 nan 0.000 0.533 17 E N 0.585 120.752 120.200 -0.054 0.000 2.408 17 E HA 0.400 4.750 4.350 0.000 0.000 0.259 17 E C 0.155 176.709 176.600 -0.076 0.000 1.110 17 E CA -0.409 55.956 56.400 -0.057 0.000 0.929 17 E CB 0.306 29.976 29.700 -0.051 0.000 0.971 17 E HN 0.197 nan 8.360 nan 0.000 0.438 18 K N 3.440 123.796 120.400 -0.074 0.000 2.299 18 K HA 0.229 4.549 4.320 0.000 0.000 0.268 18 K C -1.347 175.192 176.600 -0.100 0.000 1.075 18 K CA -0.533 55.700 56.287 -0.090 0.000 0.936 18 K CB 0.725 33.179 32.500 -0.078 0.000 1.228 18 K HN 0.283 nan 8.250 nan 0.000 0.454 19 V N 2.546 122.382 119.914 -0.129 0.000 2.539 19 V HA 0.357 4.477 4.120 0.000 0.000 0.292 19 V C 0.080 176.064 176.094 -0.183 0.000 1.045 19 V CA -0.661 61.552 62.300 -0.146 0.000 0.945 19 V CB 1.726 33.447 31.823 -0.169 0.000 0.993 19 V HN 0.648 nan 8.190 nan 0.000 0.464 20 T N 5.533 119.984 114.554 -0.172 0.000 2.906 20 T HA 0.553 4.903 4.350 0.000 0.000 0.302 20 T C -0.486 174.093 174.700 -0.201 0.000 1.002 20 T CA -0.325 61.656 62.100 -0.199 0.000 0.988 20 T CB 0.623 69.410 68.868 -0.136 0.000 0.972 20 T HN 0.431 nan 8.240 nan 0.000 0.447 21 L N 2.576 123.603 121.223 -0.326 0.000 2.292 21 L HA 0.624 4.964 4.340 0.000 0.000 0.284 21 L C 0.484 177.290 176.870 -0.107 0.000 1.065 21 L CA -0.630 54.050 54.840 -0.267 0.000 0.806 21 L CB 0.929 42.656 42.059 -0.553 0.000 1.175 21 L HN 0.499 nan 8.230 nan 0.000 0.431 22 S N 1.230 116.994 115.700 0.107 0.000 2.578 22 S HA 0.618 5.088 4.470 0.000 0.000 0.301 22 S C -0.794 174.022 174.600 0.360 0.000 1.091 22 S CA -0.682 57.635 58.200 0.195 0.000 1.032 22 S CB 2.074 65.339 63.200 0.109 0.000 1.064 22 S HN 0.755 nan 8.310 nan 0.000 0.508 23 c N 2.836 121.638 118.600 0.337 0.000 2.607 23 c HA 0.539 5.109 4.570 0.000 0.000 0.350 23 c C -1.329 172.865 174.090 0.174 0.000 1.101 23 c CA -0.348 56.125 56.329 0.240 0.000 1.282 23 c CB 0.816 43.400 42.510 0.124 0.000 1.825 23 c HN 0.857 nan 8.230 nan 0.000 0.460 24 Q N 3.448 123.318 119.800 0.117 0.000 2.333 24 Q HA 0.536 4.876 4.340 0.000 0.000 0.267 24 Q C -0.787 175.248 176.000 0.058 0.000 1.012 24 Q CA -0.007 55.849 55.803 0.089 0.000 0.824 24 Q CB 2.294 31.075 28.738 0.072 0.000 1.290 24 Q HN 0.941 nan 8.270 nan 0.000 0.449 25 Q N 0.231 120.054 119.800 0.039 0.000 2.495 25 Q HA 0.655 4.995 4.340 0.000 0.000 0.283 25 Q C -0.307 175.662 176.000 -0.052 0.000 1.097 25 Q CA -0.588 55.210 55.803 -0.008 0.000 0.836 25 Q CB 1.638 30.369 28.738 -0.012 0.000 1.426 25 Q HN 0.364 nan 8.270 nan 0.000 0.459 26 T N -0.806 113.678 114.554 -0.117 0.000 2.992 26 T HA 0.182 4.532 4.350 0.000 0.000 0.255 26 T C 0.471 175.042 174.700 -0.217 0.000 0.938 26 T CA 0.298 62.322 62.100 -0.126 0.000 0.895 26 T CB 0.009 68.828 68.868 -0.082 0.000 1.221 26 T HN 0.692 nan 8.240 nan 0.000 0.512 27 N N 2.361 120.845 118.700 -0.359 0.000 2.494 27 N HA 0.108 4.848 4.740 0.000 0.000 0.182 27 N C 0.581 175.744 175.510 -0.579 0.000 1.076 27 N CA 0.149 52.831 53.050 -0.614 0.000 0.908 27 N CB 0.039 37.790 38.487 -1.227 0.000 0.967 27 N HN 0.286 nan 8.380 nan 0.000 0.449 28 N N 0.294 118.755 118.700 -0.399 0.000 2.780 28 N HA -0.208 4.532 4.740 0.000 0.000 0.248 28 N C -1.357 174.071 175.510 -0.138 0.000 1.102 28 N CA 0.207 53.063 53.050 -0.323 0.000 0.697 28 N CB -1.307 37.021 38.487 -0.265 0.000 1.028 28 N HN 0.544 nan 8.380 nan 0.000 0.554 29 H N -0.179 118.856 119.070 -0.059 0.000 2.502 29 H HA 0.191 4.747 4.556 0.000 0.000 0.327 29 H C 1.153 176.561 175.328 0.133 0.000 1.099 29 H CA -1.007 55.046 56.048 0.009 0.000 1.323 29 H CB 0.952 30.684 29.762 -0.051 0.000 1.450 29 H HN 0.162 nan 8.280 nan 0.000 0.502 30 N N 1.526 120.385 118.700 0.264 0.000 2.166 30 N HA -0.116 4.624 4.740 0.000 0.000 0.186 30 N C -0.235 175.286 175.510 0.019 0.000 1.019 30 N CA 1.041 54.172 53.050 0.134 0.000 0.856 30 N CB 0.041 38.593 38.487 0.108 0.000 0.993 30 N HN 0.571 nan 8.380 nan 0.000 0.426 31 N N 0.300 119.017 118.700 0.029 0.000 2.417 31 N HA 0.405 5.145 4.740 0.000 0.000 0.300 31 N C -0.341 175.017 175.510 -0.255 0.000 1.102 31 N CA -0.088 52.867 53.050 -0.159 0.000 0.886 31 N CB 2.069 40.529 38.487 -0.046 0.000 1.203 31 N HN -0.005 nan 8.380 nan 0.000 0.496 32 M N 1.064 120.276 119.600 -0.647 0.000 2.618 32 M HA 0.466 4.946 4.480 0.000 0.000 0.281 32 M C -1.631 174.243 176.300 -0.710 0.000 1.267 32 M CA -0.679 54.358 55.300 -0.439 0.000 0.845 32 M CB 2.325 34.730 32.600 -0.324 0.000 1.732 32 M HN 0.410 nan 8.290 nan 0.000 0.461 33 Y N -0.978 119.315 120.300 -0.012 0.000 2.562 33 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 33 Y C -1.600 174.298 175.900 -0.003 0.000 1.045 33 Y CA -0.765 57.349 58.100 0.023 0.000 1.028 33 Y CB 1.706 40.034 38.460 -0.220 0.000 1.297 33 Y HN 0.646 nan 8.280 nan 0.000 0.463 34 W N 2.257 123.665 121.300 0.181 0.000 2.683 34 W HA 0.648 5.308 4.660 0.000 0.000 0.329 34 W C -1.646 174.852 176.519 -0.035 0.000 1.037 34 W CA -0.605 56.807 57.345 0.111 0.000 1.232 34 W CB 1.418 30.877 29.460 -0.001 0.000 1.390 34 W HN 0.365 nan 8.180 nan 0.000 0.465 35 Y N 1.809 122.466 120.300 0.594 0.000 2.499 35 Y HA 0.548 5.098 4.550 0.000 0.000 0.347 35 Y C 0.019 176.134 175.900 0.358 0.000 0.987 35 Y CA -1.593 56.755 58.100 0.413 0.000 1.044 35 Y CB 1.912 40.601 38.460 0.382 0.000 1.245 35 Y HN 0.339 nan 8.280 nan 0.000 0.461 36 R N 1.810 122.467 120.500 0.260 0.000 2.387 36 R HA 0.432 4.772 4.340 0.000 0.000 0.314 36 R C -1.182 175.120 176.300 0.003 0.000 0.958 36 R CA -0.773 55.246 56.100 -0.135 0.000 0.846 36 R CB 1.396 31.416 30.300 -0.468 0.000 1.147 36 R HN 0.767 nan 8.270 nan 0.000 0.447 37 Q N 3.412 123.219 119.800 0.012 0.000 2.465 37 Q HA 0.149 4.489 4.340 0.000 0.000 0.237 37 Q C -1.191 174.821 176.000 0.020 0.000 1.051 37 Q CA -0.664 55.188 55.803 0.083 0.000 0.874 37 Q CB 0.998 29.875 28.738 0.230 0.000 1.207 37 Q HN 0.644 nan 8.270 nan 0.000 0.508 38 D N 2.563 122.978 120.400 0.024 0.000 2.316 38 D HA 0.059 4.699 4.640 0.000 0.000 0.245 38 D C 0.966 177.322 176.300 0.094 0.000 1.171 38 D CA 0.185 54.217 54.000 0.053 0.000 0.856 38 D CB 1.482 42.316 40.800 0.056 0.000 1.090 38 D HN 0.570 nan 8.370 nan 0.000 0.476 39 T N 1.542 116.134 114.554 0.064 0.000 2.202 39 T HA -0.363 3.987 4.350 0.000 0.000 0.191 39 T C 1.878 176.605 174.700 0.045 0.000 1.646 39 T CA 1.805 63.934 62.100 0.049 0.000 0.997 39 T CB -1.214 67.677 68.868 0.040 0.000 0.802 39 T HN 0.580 nan 8.240 nan 0.000 0.437 40 G N 2.417 111.250 108.800 0.054 0.000 2.586 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 40 G C 0.923 175.784 174.900 -0.066 0.000 1.216 40 G CA 1.769 46.856 45.100 -0.021 0.000 0.786 40 G HN 0.766 nan 8.290 nan 0.000 0.583 41 H N -0.457 118.612 119.070 -0.002 0.000 2.060 41 H HA 0.410 4.966 4.556 0.000 0.000 0.245 41 H C 1.718 177.036 175.328 -0.016 0.000 1.683 41 H CA 1.002 57.048 56.048 -0.003 0.000 1.337 41 H CB -0.399 29.368 29.762 0.008 0.000 1.814 41 H HN 0.495 nan 8.280 nan 0.000 0.621 42 G N -1.229 107.656 108.800 0.140 0.000 3.341 42 G HA2 0.353 4.314 3.960 0.000 0.000 0.186 42 G HA3 0.353 4.314 3.960 0.000 0.000 0.186 42 G C -1.249 173.654 174.900 0.005 0.000 1.430 42 G CA -0.271 44.845 45.100 0.025 0.000 0.961 42 G HN 0.288 nan 8.290 nan 0.000 0.767 43 L N 2.074 123.274 121.223 -0.039 0.000 2.366 43 L HA 0.611 4.951 4.340 0.000 0.000 0.266 43 L C -0.138 176.785 176.870 0.088 0.000 1.010 43 L CA -0.712 54.092 54.840 -0.060 0.000 0.879 43 L CB 0.697 42.555 42.059 -0.335 0.000 1.228 43 L HN 0.335 nan 8.230 nan 0.000 0.439 44 R N 2.783 123.410 120.500 0.212 0.000 2.540 44 R HA 0.587 4.927 4.340 0.000 0.000 0.287 44 R C -0.948 175.600 176.300 0.413 0.000 0.980 44 R CA -1.055 55.201 56.100 0.260 0.000 0.966 44 R CB 1.807 32.172 30.300 0.108 0.000 1.106 44 R HN 0.306 nan 8.270 nan 0.000 0.480 45 L N 3.621 125.017 121.223 0.289 0.000 2.276 45 L HA 0.279 4.619 4.340 0.000 0.000 0.286 45 L C 0.236 177.096 176.870 -0.016 0.000 1.061 45 L CA 0.421 55.282 54.840 0.035 0.000 0.807 45 L CB 0.876 42.937 42.059 0.003 0.000 1.177 45 L HN 0.725 nan 8.230 nan 0.000 0.429 46 I N 3.404 123.934 120.570 -0.067 0.000 2.681 46 I HA 0.132 4.302 4.170 0.000 0.000 0.247 46 I C 0.271 176.194 176.117 -0.324 0.000 1.091 46 I CA -0.005 61.168 61.300 -0.212 0.000 1.442 46 I CB 0.015 37.814 38.000 -0.335 0.000 1.219 46 I HN 0.494 nan 8.210 nan 0.000 0.451 47 H N -0.885 118.259 119.070 0.123 0.000 2.980 47 H HA 0.450 5.006 4.556 0.000 0.000 0.367 47 H C -1.568 173.974 175.328 0.356 0.000 1.206 47 H CA -0.546 55.619 56.048 0.195 0.000 1.126 47 H CB 2.348 32.210 29.762 0.166 0.000 1.838 47 H HN 0.004 nan 8.280 nan 0.000 0.552 48 Y N -1.090 119.320 120.300 0.183 0.000 2.669 48 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 48 Y C -0.676 174.939 175.900 -0.475 0.000 1.116 48 Y CA -1.219 56.754 58.100 -0.212 0.000 1.081 48 Y CB 1.538 39.711 38.460 -0.479 0.000 1.297 48 Y HN 0.476 nan 8.280 nan 0.000 0.484 49 S N -0.062 115.138 115.700 -0.834 0.000 2.546 49 S HA 0.432 4.902 4.470 0.000 0.000 0.272 49 S C -1.666 172.557 174.600 -0.629 0.000 1.140 49 S CA -0.578 57.144 58.200 -0.797 0.000 0.920 49 S CB 0.561 63.176 63.200 -0.976 0.000 1.083 49 S HN 0.638 nan 8.310 nan 0.000 0.476 50 Y N 3.221 123.361 120.300 -0.267 0.000 2.493 50 Y HA 0.535 5.085 4.550 0.000 0.000 0.275 50 Y C 1.407 177.197 175.900 -0.184 0.000 1.183 50 Y CA 0.436 58.435 58.100 -0.168 0.000 1.258 50 Y CB 0.482 38.898 38.460 -0.073 0.000 1.108 50 Y HN 1.044 nan 8.280 nan 0.000 0.521 51 G N -0.975 107.752 108.800 -0.123 0.000 2.336 51 G HA2 0.238 4.198 3.960 0.000 0.000 0.300 51 G HA3 0.238 4.198 3.960 0.000 0.000 0.300 51 G C -1.641 173.143 174.900 -0.194 0.000 1.375 51 G CA -0.619 44.379 45.100 -0.171 0.000 0.885 51 G HN 0.098 nan 8.290 nan 0.000 0.599 52 V N 0.303 120.093 119.914 -0.208 0.000 2.614 52 V HA 0.587 4.707 4.120 0.000 0.000 0.291 52 V C 1.489 177.529 176.094 -0.090 0.000 1.049 52 V CA 1.752 63.965 62.300 -0.145 0.000 1.038 52 V CB 0.822 32.568 31.823 -0.129 0.000 0.980 52 V HN 3.003 nan 8.190 nan 0.000 0.481 53 G N 3.852 112.615 108.800 -0.062 0.000 2.179 53 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 53 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 53 G C 0.272 175.140 174.900 -0.052 0.000 0.977 53 G CA 0.444 45.518 45.100 -0.044 0.000 0.641 53 G HN 1.256 nan 8.290 nan 0.000 0.533 54 N N 0.371 119.024 118.700 -0.079 0.000 2.321 54 N HA 0.625 5.366 4.740 0.000 0.000 0.299 54 N C -0.527 174.894 175.510 -0.149 0.000 1.048 54 N CA 0.627 53.620 53.050 -0.095 0.000 0.836 54 N CB 1.960 40.399 38.487 -0.079 0.000 1.269 54 N HN 0.497 nan 8.380 nan 0.000 0.486 55 T N -0.144 114.321 114.554 -0.148 0.000 2.956 55 T HA 0.465 4.815 4.350 0.000 0.000 0.312 55 T C -1.278 173.269 174.700 -0.255 0.000 1.151 55 T CA -0.792 61.196 62.100 -0.187 0.000 1.024 55 T CB 2.239 71.092 68.868 -0.024 0.000 1.140 55 T HN 0.390 nan 8.240 nan 0.000 0.473 56 E N 1.544 121.451 120.200 -0.490 0.000 2.343 56 E HA 0.388 4.738 4.350 0.000 0.000 0.270 56 E C -0.770 175.690 176.600 -0.233 0.000 0.895 56 E CA -1.037 55.069 56.400 -0.491 0.000 0.767 56 E CB 2.480 31.723 29.700 -0.762 0.000 1.248 56 E HN 0.652 nan 8.360 nan 0.000 0.440 57 K N 0.664 121.074 120.400 0.016 0.000 2.401 57 K HA 0.297 4.617 4.320 0.000 0.000 0.278 57 K C 0.618 177.324 176.600 0.176 0.000 1.018 57 K CA -0.032 56.297 56.287 0.070 0.000 0.981 57 K CB 0.733 33.270 32.500 0.062 0.000 0.933 57 K HN 0.593 nan 8.250 nan 0.000 0.477 58 G N 1.347 110.211 108.800 0.106 0.000 3.022 58 G HA2 -0.022 3.938 3.960 0.000 0.000 0.157 58 G HA3 -0.022 3.938 3.960 0.000 0.000 0.157 58 G C 0.145 175.081 174.900 0.059 0.000 1.468 58 G CA -0.177 45.020 45.100 0.161 0.000 1.058 58 G HN 0.583 nan 8.290 nan 0.000 0.581 59 D N -0.165 120.256 120.400 0.035 0.000 2.240 59 D HA 0.016 4.656 4.640 0.000 0.000 0.206 59 D C 1.204 177.512 176.300 0.013 0.000 0.963 59 D CA 0.769 54.790 54.000 0.036 0.000 0.863 59 D CB 0.437 41.269 40.800 0.053 0.000 0.973 59 D HN 0.367 nan 8.370 nan 0.000 0.501 60 I N -1.523 119.035 120.570 -0.021 0.000 2.750 60 I HA 0.312 4.482 4.170 0.000 0.000 0.279 60 I C -2.329 173.748 176.117 -0.066 0.000 1.206 60 I CA -1.772 59.518 61.300 -0.017 0.000 1.101 60 I CB 1.981 39.985 38.000 0.006 0.000 1.431 60 I HN -0.330 nan 8.210 nan 0.000 0.551 61 P HA 0.033 nan 4.420 nan 0.000 0.222 61 P C -0.032 177.364 177.300 0.159 0.000 1.157 61 P CA 0.508 63.495 63.100 -0.188 0.000 0.816 61 P CB 0.120 31.703 31.700 -0.195 0.000 0.813 62 D N 0.662 121.155 120.400 0.154 0.000 2.583 62 D HA 0.235 4.875 4.640 0.000 0.000 0.232 62 D C 1.729 178.133 176.300 0.174 0.000 1.128 62 D CA 1.983 56.073 54.000 0.149 0.000 0.859 62 D CB -0.426 40.427 40.800 0.089 0.000 1.169 62 D HN 0.264 nan 8.370 nan 0.000 0.481 63 G N 1.069 109.894 108.800 0.042 0.000 2.179 63 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 63 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 63 G C -0.109 174.592 174.900 -0.332 0.000 0.977 63 G CA 0.284 45.277 45.100 -0.177 0.000 0.641 63 G HN 0.494 nan 8.290 nan 0.000 0.533 64 Y N 0.117 120.460 120.300 0.072 0.000 2.562 64 Y HA 0.753 5.304 4.550 0.000 0.000 0.343 64 Y C 0.593 176.562 175.900 0.115 0.000 1.025 64 Y CA -1.114 57.029 58.100 0.071 0.000 1.082 64 Y CB 1.453 39.983 38.460 0.116 0.000 1.264 64 Y HN 0.173 nan 8.280 nan 0.000 0.478 65 E N 0.442 120.688 120.200 0.076 0.000 2.431 65 E HA 0.893 5.243 4.350 0.000 0.000 0.268 65 E C -1.382 175.026 176.600 -0.320 0.000 0.953 65 E CA -1.417 54.873 56.400 -0.183 0.000 0.810 65 E CB 2.655 32.279 29.700 -0.128 0.000 1.369 65 E HN 0.650 nan 8.360 nan 0.000 0.440 66 A N 0.412 123.010 122.820 -0.370 0.000 2.601 66 A HA 0.712 5.032 4.320 0.000 0.000 0.291 66 A C -1.495 176.013 177.584 -0.127 0.000 1.075 66 A CA -0.449 51.398 52.037 -0.316 0.000 0.671 66 A CB 2.046 20.840 19.000 -0.344 0.000 1.277 66 A HN 0.335 nan 8.150 nan 0.000 0.417 67 S N -0.828 114.864 115.700 -0.013 0.000 2.535 67 S HA 0.678 5.148 4.470 0.000 0.000 0.272 67 S C -1.202 173.562 174.600 0.274 0.000 1.149 67 S CA -0.447 57.804 58.200 0.085 0.000 0.888 67 S CB 1.639 64.840 63.200 0.000 0.000 1.110 67 S HN 1.346 nan 8.310 nan 0.000 0.463 68 R N 4.187 124.809 120.500 0.203 0.000 2.681 68 R HA 0.455 4.795 4.340 0.000 0.000 0.277 68 R C -2.053 174.288 176.300 0.067 0.000 1.563 68 R CA -1.698 54.511 56.100 0.182 0.000 1.673 68 R CB 0.677 30.996 30.300 0.032 0.000 1.258 68 R HN 0.478 nan 8.270 nan 0.000 0.650 69 P HA -0.080 nan 4.420 nan 0.000 0.225 69 P C -0.558 176.761 177.300 0.033 0.000 1.148 69 P CA 0.842 63.963 63.100 0.036 0.000 0.779 69 P CB 0.322 32.044 31.700 0.037 0.000 0.780 70 S N -3.459 112.270 115.700 0.048 0.000 2.615 70 S HA 0.239 4.709 4.470 0.000 0.000 0.269 70 S C 0.608 175.248 174.600 0.068 0.000 1.161 70 S CA -0.673 57.559 58.200 0.052 0.000 0.817 70 S CB 0.925 64.165 63.200 0.068 0.000 1.131 70 S HN -0.069 nan 8.310 nan 0.000 0.467 71 H N 1.335 120.408 119.070 0.005 0.000 2.289 71 H HA -0.133 4.423 4.556 0.000 0.000 0.294 71 H C 2.014 177.341 175.328 -0.002 0.000 1.095 71 H CA 2.587 58.631 56.048 -0.007 0.000 1.256 71 H CB 0.198 29.953 29.762 -0.011 0.000 1.359 71 H HN 0.771 nan 8.280 nan 0.000 0.487 72 E N 0.594 120.904 120.200 0.183 0.000 2.435 72 E HA -0.077 4.273 4.350 0.000 0.000 0.195 72 E C 0.408 177.077 176.600 0.115 0.000 1.029 72 E CA 0.256 56.719 56.400 0.105 0.000 0.865 72 E CB 0.159 29.887 29.700 0.047 0.000 0.833 72 E HN 0.417 nan 8.360 nan 0.000 0.510 73 Q N 0.212 120.093 119.800 0.134 0.000 2.337 73 Q HA 0.474 4.814 4.340 0.000 0.000 0.266 73 Q C -2.019 174.148 176.000 0.278 0.000 1.023 73 Q CA -0.850 55.055 55.803 0.170 0.000 0.829 73 Q CB 1.267 30.081 28.738 0.126 0.000 1.306 73 Q HN 0.059 nan 8.270 nan 0.000 0.449 74 F N 2.192 122.215 119.950 0.121 0.000 2.607 74 F HA 0.628 5.155 4.527 0.000 0.000 0.322 74 F C -1.527 174.476 175.800 0.338 0.000 1.176 74 F CA -0.518 57.583 58.000 0.168 0.000 0.977 74 F CB 1.792 40.870 39.000 0.131 0.000 1.242 74 F HN 0.560 nan 8.300 nan 0.000 0.465 75 S N 5.851 121.520 115.700 -0.052 0.000 2.501 75 S HA 0.744 5.214 4.470 0.000 0.000 0.301 75 S C -1.266 172.990 174.600 -0.573 0.000 1.096 75 S CA -0.637 57.458 58.200 -0.175 0.000 1.063 75 S CB 2.049 65.177 63.200 -0.120 0.000 1.042 75 S HN 0.672 nan 8.310 nan 0.000 0.494 76 L N 2.858 123.554 121.223 -0.878 0.000 2.322 76 L HA 0.697 5.037 4.340 0.000 0.000 0.279 76 L C -1.471 175.078 176.870 -0.535 0.000 1.036 76 L CA -0.324 53.965 54.840 -0.919 0.000 0.807 76 L CB 0.796 41.955 42.059 -1.500 0.000 1.226 76 L HN 0.645 nan 8.230 nan 0.000 0.433 77 I N 5.429 125.807 120.570 -0.320 0.000 2.468 77 I HA 0.286 4.456 4.170 0.000 0.000 0.285 77 I C -1.189 174.827 176.117 -0.169 0.000 1.039 77 I CA -0.491 60.672 61.300 -0.229 0.000 1.074 77 I CB 1.642 39.532 38.000 -0.184 0.000 1.228 77 I HN 0.346 nan 8.210 nan 0.000 0.436 78 L N 6.832 127.925 121.223 -0.217 0.000 2.283 78 L HA 0.194 4.534 4.340 0.000 0.000 0.287 78 L C 1.185 177.938 176.870 -0.195 0.000 1.073 78 L CA 0.239 54.921 54.840 -0.264 0.000 0.822 78 L CB 1.174 43.057 42.059 -0.294 0.000 1.186 78 L HN 0.587 nan 8.230 nan 0.000 0.436 79 V N 2.136 121.944 119.914 -0.176 0.000 2.307 79 V HA -0.029 4.091 4.120 0.000 0.000 0.245 79 V C 0.986 177.012 176.094 -0.112 0.000 1.045 79 V CA 1.675 63.901 62.300 -0.124 0.000 1.024 79 V CB 0.313 32.078 31.823 -0.097 0.000 0.651 79 V HN 0.877 nan 8.190 nan 0.000 0.449 80 S N 0.169 115.795 115.700 -0.123 0.000 2.673 80 S HA 0.766 5.236 4.470 0.000 0.000 0.256 80 S C -0.313 174.218 174.600 -0.116 0.000 1.141 80 S CA -0.113 58.026 58.200 -0.102 0.000 1.109 80 S CB 0.751 63.905 63.200 -0.076 0.000 1.101 80 S HN 1.479 nan 8.310 nan 0.000 0.471 81 A N 3.701 126.452 122.820 -0.114 0.000 2.580 81 A HA 0.477 4.797 4.320 0.000 0.000 0.244 81 A C 1.038 178.572 177.584 -0.085 0.000 1.045 81 A CA 0.591 52.560 52.037 -0.114 0.000 0.761 81 A CB -0.562 18.386 19.000 -0.088 0.000 0.962 81 A HN 1.456 nan 8.150 nan 0.000 0.512 82 T N 0.583 115.085 114.554 -0.087 0.000 2.897 82 T HA 0.631 4.981 4.350 0.000 0.000 0.278 82 T C -1.686 173.003 174.700 -0.019 0.000 0.981 82 T CA -1.260 60.811 62.100 -0.048 0.000 0.973 82 T CB 1.414 70.255 68.868 -0.045 0.000 1.092 82 T HN 0.375 nan 8.240 nan 0.000 0.543 83 P HA -0.027 nan 4.420 nan 0.000 0.220 83 P C 1.673 178.989 177.300 0.028 0.000 1.152 83 P CA 0.973 64.080 63.100 0.012 0.000 0.812 83 P CB -0.278 31.428 31.700 0.010 0.000 0.792 84 S N -0.199 115.516 115.700 0.025 0.000 2.493 84 S HA -0.165 4.305 4.470 0.000 0.000 0.243 84 S C 1.606 176.249 174.600 0.072 0.000 0.991 84 S CA 0.886 59.110 58.200 0.039 0.000 0.957 84 S CB -1.170 62.048 63.200 0.031 0.000 0.756 84 S HN 0.335 nan 8.310 nan 0.000 0.521 85 Q N 0.858 120.707 119.800 0.082 0.000 2.220 85 Q HA 0.308 4.648 4.340 0.000 0.000 0.205 85 Q C -0.434 175.698 176.000 0.219 0.000 0.865 85 Q CA -0.237 55.675 55.803 0.182 0.000 0.960 85 Q CB 0.483 29.271 28.738 0.084 0.000 1.097 85 Q HN 0.329 nan 8.270 nan 0.000 0.493 86 S N 1.099 116.874 115.700 0.125 0.000 2.488 86 S HA 0.311 4.781 4.470 0.000 0.000 0.278 86 S C -0.185 174.469 174.600 0.090 0.000 1.259 86 S CA 0.071 58.338 58.200 0.111 0.000 1.061 86 S CB 0.686 63.925 63.200 0.064 0.000 0.910 86 S HN 0.250 nan 8.310 nan 0.000 0.491 87 S N 2.155 117.917 115.700 0.103 0.000 2.660 87 S HA 0.436 4.906 4.470 0.000 0.000 0.264 87 S C -1.532 173.054 174.600 -0.022 0.000 1.131 87 S CA -0.750 57.427 58.200 -0.037 0.000 0.846 87 S CB 0.264 63.305 63.200 -0.265 0.000 1.151 87 S HN 0.421 nan 8.310 nan 0.000 0.486 88 V N 1.736 121.573 119.914 -0.129 0.000 2.532 88 V HA 0.655 4.775 4.120 0.000 0.000 0.295 88 V C -1.378 174.560 176.094 -0.260 0.000 1.041 88 V CA -0.430 61.806 62.300 -0.105 0.000 0.926 88 V CB 0.951 32.728 31.823 -0.076 0.000 0.992 88 V HN 0.784 nan 8.190 nan 0.000 0.457 89 Y N 2.442 122.705 120.300 -0.062 0.000 2.373 89 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 89 Y C -0.683 175.271 175.900 0.090 0.000 0.979 89 Y CA -0.482 57.726 58.100 0.180 0.000 1.080 89 Y CB 2.090 40.696 38.460 0.244 0.000 1.190 89 Y HN 0.541 nan 8.280 nan 0.000 0.446 90 F N 2.339 122.648 119.950 0.597 0.000 2.495 90 F HA 0.543 5.070 4.527 0.000 0.000 0.327 90 F C -0.101 175.826 175.800 0.211 0.000 1.103 90 F CA -0.945 57.313 58.000 0.429 0.000 0.949 90 F CB 1.281 40.525 39.000 0.406 0.000 1.142 90 F HN 0.436 nan 8.300 nan 0.000 0.457 91 c N 3.445 121.997 118.600 -0.080 0.000 2.376 91 c HA 0.963 5.533 4.570 0.000 0.000 0.335 91 c C -0.367 173.649 174.090 -0.124 0.000 1.229 91 c CA -0.143 55.784 56.329 -0.671 0.000 1.867 91 c CB -0.414 41.428 42.510 -1.113 0.000 2.319 91 c HN 0.971 nan 8.230 nan 0.000 0.515 92 A N 3.746 126.484 122.820 -0.136 0.000 2.556 92 A HA 0.888 5.208 4.320 0.000 0.000 0.294 92 A C -0.492 177.127 177.584 0.058 0.000 1.091 92 A CA -0.063 51.865 52.037 -0.181 0.000 0.704 92 A CB 1.580 20.113 19.000 -0.778 0.000 1.300 92 A HN 1.708 nan 8.150 nan 0.000 0.406 93 S N -0.103 115.660 115.700 0.106 0.000 2.638 93 S HA 0.959 5.429 4.470 0.000 0.000 0.302 93 S C -0.075 174.673 174.600 0.247 0.000 1.096 93 S CA -0.014 58.323 58.200 0.228 0.000 0.953 93 S CB 1.827 65.157 63.200 0.216 0.000 1.107 93 S HN 2.414 nan 8.310 nan 0.000 0.503 94 G N -0.710 108.164 108.800 0.124 0.000 2.576 94 G HA2 0.597 4.557 3.960 0.000 0.000 0.290 94 G HA3 0.597 4.557 3.960 0.000 0.000 0.290 94 G C -1.903 172.814 174.900 -0.304 0.000 1.442 94 G CA -0.175 44.826 45.100 -0.165 0.000 0.792 94 G HN 1.619 nan 8.290 nan 0.000 0.491 95 V N 0.418 120.148 119.914 -0.307 0.000 2.752 95 V HA 0.748 4.868 4.120 0.000 0.000 0.302 95 V C 0.744 176.819 176.094 -0.031 0.000 1.133 95 V CA 1.448 63.668 62.300 -0.133 0.000 0.919 95 V CB 1.146 32.879 31.823 -0.151 0.000 1.026 95 V HN 2.921 nan 8.190 nan 0.000 0.429 96 G N 5.578 114.389 108.800 0.018 0.000 2.527 96 G HA2 -0.115 3.845 3.960 0.000 0.000 0.268 96 G HA3 -0.115 3.845 3.960 0.000 0.000 0.268 96 G C 0.882 175.795 174.900 0.022 0.000 1.175 96 G CA 0.118 45.232 45.100 0.024 0.000 0.962 96 G HN 2.171 nan 8.290 nan 0.000 0.560 97 G N 0.354 109.158 108.800 0.007 0.000 3.233 97 G HA2 0.500 4.460 3.960 0.000 0.000 0.227 97 G HA3 0.500 4.460 3.960 0.000 0.000 0.227 97 G C 0.759 175.643 174.900 -0.027 0.000 1.175 97 G CA 1.787 46.882 45.100 -0.009 0.000 0.781 97 G HN 1.733 nan 8.290 nan 0.000 0.542 98 T N -0.812 113.733 114.554 -0.015 0.000 2.794 98 T HA 0.663 5.013 4.350 0.000 0.000 0.280 98 T C -1.049 173.653 174.700 0.003 0.000 0.987 98 T CA -0.745 61.341 62.100 -0.024 0.000 0.993 98 T CB 1.948 70.824 68.868 0.014 0.000 0.939 98 T HN -0.174 nan 8.240 nan 0.000 0.449 99 L N 4.727 125.910 121.223 -0.066 0.000 2.349 99 L HA 0.453 4.793 4.340 0.000 0.000 0.278 99 L C -1.261 175.607 176.870 -0.003 0.000 0.996 99 L CA -1.098 53.700 54.840 -0.069 0.000 0.825 99 L CB 1.219 43.129 42.059 -0.250 0.000 1.243 99 L HN 0.699 nan 8.230 nan 0.000 0.412 100 Y N 3.908 124.165 120.300 -0.072 0.000 2.454 100 Y HA 0.446 4.996 4.550 0.000 0.000 0.345 100 Y C 0.181 176.056 175.900 -0.041 0.000 0.970 100 Y CA -1.304 56.818 58.100 0.036 0.000 1.204 100 Y CB -0.068 38.462 38.460 0.118 0.000 1.122 100 Y HN 0.301 nan 8.280 nan 0.000 0.514 101 F N 1.250 121.275 119.950 0.125 0.000 2.399 101 F HA 0.618 5.145 4.527 0.000 0.000 0.313 101 F C 1.227 177.113 175.800 0.143 0.000 1.202 101 F CA 0.088 58.147 58.000 0.098 0.000 1.192 101 F CB 0.699 39.669 39.000 -0.050 0.000 1.256 101 F HN 0.542 nan 8.300 nan 0.000 0.558 102 G N -0.805 108.237 108.800 0.404 0.000 2.816 102 G HA2 0.508 4.468 3.960 0.000 0.000 0.288 102 G HA3 0.508 4.468 3.960 0.000 0.000 0.288 102 G C 0.119 175.252 174.900 0.388 0.000 1.334 102 G CA -0.372 44.908 45.100 0.299 0.000 0.978 102 G HN 0.796 nan 8.290 nan 0.000 0.493 103 A N -1.464 121.510 122.820 0.256 0.000 2.070 103 A HA 0.465 4.785 4.320 0.000 0.000 0.220 103 A C 1.595 179.308 177.584 0.215 0.000 1.159 103 A CA 2.032 54.214 52.037 0.241 0.000 0.656 103 A CB -0.969 18.118 19.000 0.145 0.000 0.800 103 A HN 2.663 nan 8.150 nan 0.000 0.453 104 G N -3.391 105.430 108.800 0.035 0.000 2.619 104 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 104 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 104 G C -0.539 174.256 174.900 -0.175 0.000 1.256 104 G CA -0.392 44.405 45.100 -0.505 0.000 0.826 104 G HN 0.832 nan 8.290 nan 0.000 0.619 105 T N 0.477 114.934 114.554 -0.163 0.000 3.011 105 T HA 0.572 4.922 4.350 0.000 0.000 0.303 105 T C 0.146 174.882 174.700 0.061 0.000 0.997 105 T CA -0.643 61.478 62.100 0.035 0.000 1.007 105 T CB 1.643 70.602 68.868 0.150 0.000 1.017 105 T HN 0.797 nan 8.240 nan 0.000 0.443 106 R N 2.988 123.517 120.500 0.048 0.000 2.297 106 R HA 0.685 5.025 4.340 0.000 0.000 0.308 106 R C -1.310 175.045 176.300 0.090 0.000 1.029 106 R CA -0.694 55.442 56.100 0.060 0.000 0.929 106 R CB 0.436 30.757 30.300 0.035 0.000 1.046 106 R HN 0.430 nan 8.270 nan 0.000 0.461 107 L N 3.006 124.304 121.223 0.124 0.000 2.441 107 L HA 0.403 4.743 4.340 0.000 0.000 0.270 107 L C -1.491 175.438 176.870 0.098 0.000 0.973 107 L CA 0.043 54.959 54.840 0.127 0.000 0.842 107 L CB 2.427 44.622 42.059 0.227 0.000 1.239 107 L HN 0.582 nan 8.230 nan 0.000 0.406 108 S N 4.085 119.819 115.700 0.057 0.000 2.448 108 S HA 0.630 5.100 4.470 0.000 0.000 0.320 108 S C -0.626 173.990 174.600 0.027 0.000 1.071 108 S CA -0.485 57.739 58.200 0.040 0.000 1.113 108 S CB 1.267 64.484 63.200 0.027 0.000 0.972 108 S HN 0.387 nan 8.310 nan 0.000 0.465 109 V N 5.959 125.890 119.914 0.029 0.000 2.313 109 V HA 0.341 4.461 4.120 0.000 0.000 0.278 109 V C 0.144 176.244 176.094 0.009 0.000 1.017 109 V CA -0.538 61.769 62.300 0.011 0.000 0.823 109 V CB 0.484 32.312 31.823 0.008 0.000 1.010 109 V HN 0.741 nan 8.190 nan 0.000 0.443 110 L N 0.000 121.225 121.223 0.003 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 42.060 42.059 0.001 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502