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_A 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 A N -2.140 120.686 122.820 0.010 0.000 3.497 3 A HA 0.463 4.783 4.320 0.000 0.000 0.196 3 A C -0.745 176.832 177.584 -0.012 0.000 1.324 3 A CA 0.947 52.969 52.037 -0.026 0.000 1.267 3 A CB -0.427 18.561 19.000 -0.020 0.000 0.967 3 A HN 1.525 nan 8.150 nan 0.000 0.441 4 V N 2.609 122.549 119.914 0.045 0.000 2.444 4 V HA 0.626 4.746 4.120 0.000 0.000 0.294 4 V C -0.756 175.372 176.094 0.058 0.000 1.022 4 V CA -0.035 62.294 62.300 0.047 0.000 0.850 4 V CB 1.381 33.252 31.823 0.081 0.000 0.992 4 V HN 0.470 nan 8.190 nan 0.000 0.426 5 T N 5.408 119.986 114.554 0.040 0.000 2.809 5 T HA 0.465 4.815 4.350 0.000 0.000 0.296 5 T C -0.329 174.406 174.700 0.059 0.000 1.015 5 T CA -0.531 61.599 62.100 0.051 0.000 0.954 5 T CB 1.093 69.986 68.868 0.042 0.000 0.950 5 T HN 0.649 nan 8.240 nan 0.000 0.450 6 Q N 1.524 121.370 119.800 0.076 0.000 2.212 6 Q HA 0.735 5.075 4.340 0.000 0.000 0.238 6 Q C -0.228 175.837 176.000 0.109 0.000 0.955 6 Q CA -0.906 54.969 55.803 0.120 0.000 0.906 6 Q CB 1.666 30.487 28.738 0.139 0.000 1.215 6 Q HN 0.652 nan 8.270 nan 0.000 0.478 7 S N 0.984 116.763 115.700 0.131 0.000 2.582 7 S HA 0.324 4.794 4.470 0.000 0.000 0.296 7 S C -2.853 171.785 174.600 0.064 0.000 1.118 7 S CA -1.053 57.197 58.200 0.082 0.000 0.947 7 S CB 1.279 64.520 63.200 0.069 0.000 1.131 7 S HN 0.396 nan 8.310 nan 0.000 0.453 8 P HA 0.362 nan 4.420 nan 0.000 0.274 8 P C 0.445 177.767 177.300 0.035 0.000 1.246 8 P CA -0.540 62.577 63.100 0.028 0.000 0.795 8 P CB 0.700 32.406 31.700 0.010 0.000 1.006 9 R N 0.398 120.916 120.500 0.030 0.000 2.090 9 R HA 0.085 4.425 4.340 0.000 0.000 0.228 9 R C 0.563 176.875 176.300 0.020 0.000 1.110 9 R CA 1.084 57.199 56.100 0.025 0.000 0.973 9 R CB -0.079 30.236 30.300 0.024 0.000 0.869 9 R HN 0.610 nan 8.270 nan 0.000 0.440 10 N N 0.563 119.275 118.700 0.019 0.000 2.229 10 N HA 0.247 4.987 4.740 0.000 0.000 0.298 10 N C -1.329 174.189 175.510 0.013 0.000 1.114 10 N CA -0.583 52.479 53.050 0.020 0.000 0.776 10 N CB 2.817 41.316 38.487 0.020 0.000 1.501 10 N HN -0.184 nan 8.380 nan 0.000 0.474 11 K N 0.741 121.149 120.400 0.014 0.000 2.561 11 K HA 0.385 4.705 4.320 0.000 0.000 0.254 11 K C -1.906 174.698 176.600 0.006 0.000 0.942 11 K CA -0.441 55.846 56.287 0.001 0.000 0.818 11 K CB 1.566 34.055 32.500 -0.017 0.000 1.306 11 K HN 0.246 nan 8.250 nan 0.000 0.435 12 V N 2.804 122.719 119.914 0.001 0.000 2.630 12 V HA 0.960 5.080 4.120 0.000 0.000 0.305 12 V C -0.271 175.817 176.094 -0.010 0.000 1.046 12 V CA -0.102 62.198 62.300 0.001 0.000 0.934 12 V CB 1.352 33.177 31.823 0.004 0.000 1.003 12 V HN 0.972 nan 8.190 nan 0.000 0.451 13 A N 3.300 126.113 122.820 -0.012 0.000 2.567 13 A HA 0.940 5.260 4.320 0.000 0.000 0.289 13 A C -1.010 176.563 177.584 -0.019 0.000 1.177 13 A CA -0.379 51.644 52.037 -0.022 0.000 0.694 13 A CB 2.077 21.054 19.000 -0.038 0.000 1.292 13 A HN 1.477 nan 8.150 nan 0.000 0.425 14 V N -1.803 118.096 119.914 -0.025 0.000 2.604 14 V HA 0.708 4.828 4.120 0.000 0.000 0.305 14 V C 0.068 176.145 176.094 -0.028 0.000 1.043 14 V CA -0.494 61.793 62.300 -0.022 0.000 0.888 14 V CB 0.774 32.585 31.823 -0.020 0.000 0.995 14 V HN 0.945 nan 8.190 nan 0.000 0.429 15 T N 4.170 118.709 114.554 -0.025 0.000 2.777 15 T HA 0.329 4.679 4.350 0.000 0.000 0.273 15 T C 1.465 176.144 174.700 -0.035 0.000 1.016 15 T CA 1.837 63.919 62.100 -0.030 0.000 1.156 15 T CB -0.082 68.772 68.868 -0.023 0.000 1.019 15 T HN 2.237 nan 8.240 nan 0.000 0.503 16 G N 2.630 111.403 108.800 -0.045 0.000 2.217 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 16 G C 0.037 174.906 174.900 -0.051 0.000 0.990 16 G CA 0.273 45.346 45.100 -0.046 0.000 0.627 16 G HN 0.824 nan 8.290 nan 0.000 0.522 17 E N 0.818 120.986 120.200 -0.053 0.000 2.398 17 E HA 0.354 4.704 4.350 0.000 0.000 0.263 17 E C 0.124 176.678 176.600 -0.077 0.000 1.046 17 E CA -0.338 56.027 56.400 -0.057 0.000 0.908 17 E CB 0.330 29.999 29.700 -0.052 0.000 0.963 17 E HN 0.197 nan 8.360 nan 0.000 0.431 18 K N 4.189 124.544 120.400 -0.075 0.000 2.299 18 K HA 0.235 4.555 4.320 0.000 0.000 0.268 18 K C -1.472 175.070 176.600 -0.098 0.000 1.075 18 K CA -0.487 55.747 56.287 -0.089 0.000 0.936 18 K CB 0.654 33.111 32.500 -0.073 0.000 1.228 18 K HN 0.261 nan 8.250 nan 0.000 0.454 19 V N 2.906 122.743 119.914 -0.128 0.000 2.483 19 V HA 0.358 4.478 4.120 0.000 0.000 0.295 19 V C -0.055 175.930 176.094 -0.181 0.000 1.035 19 V CA -0.751 61.462 62.300 -0.146 0.000 0.896 19 V CB 1.788 33.509 31.823 -0.170 0.000 0.986 19 V HN 0.666 nan 8.190 nan 0.000 0.447 20 T N 5.981 120.437 114.554 -0.164 0.000 2.815 20 T HA 0.590 4.940 4.350 0.000 0.000 0.289 20 T C -0.400 174.186 174.700 -0.191 0.000 1.000 20 T CA -0.293 61.700 62.100 -0.179 0.000 0.958 20 T CB 0.652 69.454 68.868 -0.110 0.000 0.944 20 T HN 0.375 nan 8.240 nan 0.000 0.442 21 L N 3.021 124.055 121.223 -0.314 0.000 2.307 21 L HA 0.687 5.027 4.340 0.000 0.000 0.282 21 L C 0.644 177.491 176.870 -0.039 0.000 1.051 21 L CA -0.734 53.945 54.840 -0.269 0.000 0.804 21 L CB 1.443 43.114 42.059 -0.648 0.000 1.197 21 L HN 0.617 nan 8.230 nan 0.000 0.431 22 S N 2.348 118.141 115.700 0.157 0.000 2.532 22 S HA 0.646 5.116 4.470 0.000 0.000 0.301 22 S C -0.911 173.889 174.600 0.333 0.000 1.083 22 S CA -0.644 57.688 58.200 0.220 0.000 1.025 22 S CB 1.951 65.215 63.200 0.107 0.000 1.056 22 S HN 0.763 nan 8.310 nan 0.000 0.494 23 c N 3.021 121.792 118.600 0.285 0.000 2.609 23 c HA 0.792 5.362 4.570 0.000 0.000 0.313 23 c C -1.116 173.024 174.090 0.082 0.000 1.175 23 c CA -0.103 56.307 56.329 0.134 0.000 1.434 23 c CB 0.927 43.388 42.510 -0.083 0.000 2.005 23 c HN 1.096 nan 8.230 nan 0.000 0.471 24 Q N 2.904 122.729 119.800 0.042 0.000 2.347 24 Q HA 0.637 4.977 4.340 0.000 0.000 0.271 24 Q C -1.152 174.847 176.000 -0.002 0.000 1.064 24 Q CA -0.232 55.589 55.803 0.029 0.000 0.800 24 Q CB 1.876 30.636 28.738 0.036 0.000 1.304 24 Q HN 0.856 nan 8.270 nan 0.000 0.438 25 Q N 0.196 119.978 119.800 -0.030 0.000 2.387 25 Q HA 0.631 4.971 4.340 0.000 0.000 0.273 25 Q C -0.434 175.514 176.000 -0.086 0.000 1.089 25 Q CA -0.602 55.161 55.803 -0.065 0.000 0.824 25 Q CB 1.914 30.595 28.738 -0.096 0.000 1.367 25 Q HN 0.623 nan 8.270 nan 0.000 0.443 26 T N -2.358 112.126 114.554 -0.117 0.000 3.145 26 T HA 0.248 4.598 4.350 0.000 0.000 0.281 26 T C -0.011 174.577 174.700 -0.186 0.000 1.003 26 T CA -0.020 62.014 62.100 -0.111 0.000 0.901 26 T CB -0.474 68.350 68.868 -0.074 0.000 1.112 26 T HN 0.696 nan 8.240 nan 0.000 0.535 27 N N 1.902 120.408 118.700 -0.324 0.000 2.412 27 N HA 0.182 4.922 4.740 0.000 0.000 0.184 27 N C 0.079 175.310 175.510 -0.466 0.000 1.101 27 N CA -0.182 52.529 53.050 -0.564 0.000 0.881 27 N CB -0.176 37.594 38.487 -1.195 0.000 0.969 27 N HN 0.380 nan 8.380 nan 0.000 0.459 28 N N 0.287 118.856 118.700 -0.217 0.000 2.738 28 N HA -0.213 4.527 4.740 0.000 0.000 0.249 28 N C -1.395 174.191 175.510 0.127 0.000 1.047 28 N CA 0.500 53.569 53.050 0.032 0.000 0.707 28 N CB -1.174 37.352 38.487 0.065 0.000 0.937 28 N HN 0.523 nan 8.380 nan 0.000 0.545 29 H N -0.706 118.326 119.070 -0.063 0.000 2.458 29 H HA 0.255 4.811 4.556 0.000 0.000 0.330 29 H C 0.899 176.173 175.328 -0.090 0.000 1.111 29 H CA -1.252 54.773 56.048 -0.038 0.000 1.245 29 H CB 0.932 30.662 29.762 -0.054 0.000 1.456 29 H HN 0.192 nan 8.280 nan 0.000 0.488 30 N N 1.651 120.456 118.700 0.176 0.000 2.289 30 N HA -0.106 4.634 4.740 0.000 0.000 0.184 30 N C -0.302 175.214 175.510 0.011 0.000 1.016 30 N CA 0.951 54.079 53.050 0.130 0.000 0.872 30 N CB 0.094 38.668 38.487 0.144 0.000 0.973 30 N HN 0.562 nan 8.380 nan 0.000 0.433 31 N N 0.517 119.230 118.700 0.022 0.000 2.399 31 N HA 0.370 5.110 4.740 0.000 0.000 0.295 31 N C -0.419 174.982 175.510 -0.180 0.000 1.048 31 N CA -0.046 52.969 53.050 -0.059 0.000 0.886 31 N CB 2.012 40.575 38.487 0.127 0.000 1.185 31 N HN -0.016 nan 8.380 nan 0.000 0.487 32 M N 1.740 121.013 119.600 -0.546 0.000 2.501 32 M HA 0.427 4.907 4.480 0.000 0.000 0.293 32 M C -1.553 174.367 176.300 -0.634 0.000 1.192 32 M CA -0.668 54.370 55.300 -0.436 0.000 0.886 32 M CB 2.152 34.485 32.600 -0.445 0.000 1.710 32 M HN 0.402 nan 8.290 nan 0.000 0.457 33 Y N -0.522 119.811 120.300 0.055 0.000 2.576 33 Y HA 0.561 5.111 4.550 0.000 0.000 0.346 33 Y C -1.400 174.602 175.900 0.170 0.000 1.018 33 Y CA -0.786 57.403 58.100 0.148 0.000 1.050 33 Y CB 1.744 40.164 38.460 -0.066 0.000 1.280 33 Y HN 0.654 nan 8.280 nan 0.000 0.474 34 W N 2.106 123.593 121.300 0.312 0.000 2.647 34 W HA 0.580 5.240 4.660 0.000 0.000 0.328 34 W C -1.670 174.889 176.519 0.067 0.000 1.018 34 W CA -0.540 56.922 57.345 0.195 0.000 1.245 34 W CB 1.261 30.724 29.460 0.005 0.000 1.356 34 W HN 0.381 nan 8.180 nan 0.000 0.443 35 Y N 2.213 122.870 120.300 0.595 0.000 2.509 35 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 35 Y C 0.366 176.485 175.900 0.364 0.000 1.038 35 Y CA -1.488 56.851 58.100 0.399 0.000 1.089 35 Y CB 1.638 40.325 38.460 0.378 0.000 1.241 35 Y HN 0.308 nan 8.280 nan 0.000 0.468 36 R N 1.361 122.020 120.500 0.264 0.000 2.532 36 R HA 0.545 4.885 4.340 0.000 0.000 0.295 36 R C -1.190 175.140 176.300 0.051 0.000 0.968 36 R CA -0.994 55.072 56.100 -0.056 0.000 0.916 36 R CB 1.841 31.910 30.300 -0.385 0.000 1.124 36 R HN 0.729 nan 8.270 nan 0.000 0.463 37 Q N 2.069 121.901 119.800 0.052 0.000 2.312 37 Q HA 0.278 4.618 4.340 0.000 0.000 0.263 37 Q C -1.426 174.593 176.000 0.031 0.000 0.995 37 Q CA -0.633 55.211 55.803 0.069 0.000 0.853 37 Q CB 1.730 30.550 28.738 0.137 0.000 1.300 37 Q HN 0.713 nan 8.270 nan 0.000 0.448 38 D N 2.025 122.458 120.400 0.056 0.000 2.837 38 D HA 0.093 4.733 4.640 0.000 0.000 0.220 38 D C 0.361 176.724 176.300 0.104 0.000 1.236 38 D CA -0.165 53.886 54.000 0.086 0.000 0.838 38 D CB 2.319 43.192 40.800 0.121 0.000 1.647 38 D HN 0.719 nan 8.370 nan 0.000 0.486 39 T N -1.222 113.371 114.554 0.065 0.000 2.867 39 T HA -0.065 4.285 4.350 0.000 0.000 0.268 39 T C 1.953 176.632 174.700 -0.034 0.000 1.057 39 T CA 1.076 63.184 62.100 0.014 0.000 1.136 39 T CB -0.256 68.611 68.868 -0.001 0.000 0.874 39 T HN 0.519 nan 8.240 nan 0.000 0.466 40 G N 2.162 110.933 108.800 -0.047 0.000 2.631 40 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 40 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 40 G C 0.644 175.291 174.900 -0.420 0.000 1.214 40 G CA 1.224 46.107 45.100 -0.363 0.000 0.785 40 G HN 0.668 nan 8.290 nan 0.000 0.596 41 H N -1.914 117.150 119.070 -0.011 0.000 3.247 41 H HA 0.641 5.197 4.556 0.000 0.000 0.262 41 H C 1.081 176.395 175.328 -0.023 0.000 1.646 41 H CA -0.252 55.790 56.048 -0.010 0.000 1.600 41 H CB 0.537 30.301 29.762 0.003 0.000 1.635 41 H HN 0.347 nan 8.280 nan 0.000 0.915 42 G N -0.479 108.387 108.800 0.111 0.000 3.410 42 G HA2 0.370 4.330 3.960 0.000 0.000 0.189 42 G HA3 0.370 4.330 3.960 0.000 0.000 0.189 42 G C -0.715 174.182 174.900 -0.005 0.000 1.404 42 G CA -0.809 44.294 45.100 0.005 0.000 0.898 42 G HN 0.342 nan 8.290 nan 0.000 0.650 43 L N 1.477 122.657 121.223 -0.072 0.000 2.410 43 L HA 0.376 4.716 4.340 0.000 0.000 0.273 43 L C 0.316 177.273 176.870 0.145 0.000 1.144 43 L CA 0.133 54.959 54.840 -0.024 0.000 0.863 43 L CB 0.660 42.545 42.059 -0.290 0.000 1.140 43 L HN 0.238 nan 8.230 nan 0.000 0.463 44 R N 3.495 124.134 120.500 0.231 0.000 2.480 44 R HA 0.420 4.760 4.340 0.000 0.000 0.306 44 R C -1.021 175.444 176.300 0.275 0.000 0.958 44 R CA -1.151 55.076 56.100 0.213 0.000 0.861 44 R CB 2.146 32.491 30.300 0.075 0.000 1.171 44 R HN 0.360 nan 8.270 nan 0.000 0.445 45 L N 4.251 125.599 121.223 0.209 0.000 2.361 45 L HA 0.179 4.519 4.340 0.000 0.000 0.278 45 L C 0.534 177.359 176.870 -0.074 0.000 1.113 45 L CA 0.602 55.389 54.840 -0.090 0.000 0.849 45 L CB 0.436 42.368 42.059 -0.212 0.000 1.155 45 L HN 0.714 nan 8.230 nan 0.000 0.452 46 I N 3.622 124.126 120.570 -0.111 0.000 2.522 46 I HA 0.101 4.271 4.170 0.000 0.000 0.240 46 I C 0.360 176.247 176.117 -0.383 0.000 1.078 46 I CA 0.138 61.281 61.300 -0.262 0.000 1.422 46 I CB -0.011 37.774 38.000 -0.358 0.000 1.188 46 I HN 0.548 nan 8.210 nan 0.000 0.442 47 H N -1.292 117.846 119.070 0.113 0.000 2.980 47 H HA 0.430 4.986 4.556 0.000 0.000 0.367 47 H C -1.501 174.058 175.328 0.386 0.000 1.206 47 H CA -0.570 55.598 56.048 0.200 0.000 1.126 47 H CB 2.148 32.019 29.762 0.183 0.000 1.838 47 H HN 0.010 nan 8.280 nan 0.000 0.552 48 Y N -1.079 119.335 120.300 0.191 0.000 2.805 48 Y HA 0.685 5.235 4.550 0.000 0.000 0.323 48 Y C -0.659 174.960 175.900 -0.468 0.000 1.279 48 Y CA -1.235 56.752 58.100 -0.188 0.000 1.103 48 Y CB 1.407 39.542 38.460 -0.541 0.000 1.324 48 Y HN 0.493 nan 8.280 nan 0.000 0.498 49 S N -0.580 114.629 115.700 -0.818 0.000 2.543 49 S HA 0.433 4.903 4.470 0.000 0.000 0.271 49 S C -1.644 172.646 174.600 -0.517 0.000 1.148 49 S CA -0.546 57.180 58.200 -0.790 0.000 0.914 49 S CB 0.658 63.222 63.200 -1.059 0.000 1.096 49 S HN 0.635 nan 8.310 nan 0.000 0.471 50 Y N 2.824 122.974 120.300 -0.251 0.000 2.458 50 Y HA 0.536 5.086 4.550 0.000 0.000 0.256 50 Y C 1.438 177.278 175.900 -0.100 0.000 1.159 50 Y CA 0.246 58.269 58.100 -0.128 0.000 1.261 50 Y CB 0.728 39.163 38.460 -0.042 0.000 1.119 50 Y HN 1.003 nan 8.280 nan 0.000 0.524 51 G N -1.354 107.453 108.800 0.011 0.000 2.313 51 G HA2 0.304 4.264 3.960 0.000 0.000 0.296 51 G HA3 0.304 4.264 3.960 0.000 0.000 0.296 51 G C -1.787 173.114 174.900 0.002 0.000 1.356 51 G CA -0.980 44.144 45.100 0.039 0.000 0.833 51 G HN -0.237 nan 8.290 nan 0.000 0.552 52 V N 1.180 121.128 119.914 0.057 0.000 2.529 52 V HA 0.440 4.560 4.120 0.000 0.000 0.292 52 V C 1.713 177.818 176.094 0.017 0.000 1.028 52 V CA 2.038 64.365 62.300 0.045 0.000 1.074 52 V CB 0.367 32.231 31.823 0.069 0.000 0.958 52 V HN 2.580 nan 8.190 nan 0.000 0.481 53 G N 3.614 112.419 108.800 0.007 0.000 2.213 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 53 G C 0.218 175.106 174.900 -0.020 0.000 0.991 53 G CA 0.177 45.278 45.100 0.000 0.000 0.629 53 G HN 0.780 nan 8.290 nan 0.000 0.517 54 N N 0.356 119.031 118.700 -0.043 0.000 2.361 54 N HA 0.649 5.389 4.740 0.000 0.000 0.302 54 N C -1.409 174.009 175.510 -0.154 0.000 1.074 54 N CA 0.327 53.327 53.050 -0.083 0.000 0.850 54 N CB 1.891 40.340 38.487 -0.064 0.000 1.228 54 N HN 0.025 nan 8.380 nan 0.000 0.491 55 T N 1.954 116.403 114.554 -0.176 0.000 2.993 55 T HA 0.345 4.695 4.350 0.000 0.000 0.312 55 T C -1.531 172.987 174.700 -0.303 0.000 1.115 55 T CA -0.621 61.347 62.100 -0.220 0.000 1.027 55 T CB 1.533 70.325 68.868 -0.127 0.000 1.116 55 T HN 0.470 nan 8.240 nan 0.000 0.464 56 E N 1.812 121.701 120.200 -0.518 0.000 2.367 56 E HA 0.390 4.740 4.350 0.000 0.000 0.273 56 E C -0.827 175.601 176.600 -0.288 0.000 0.903 56 E CA -0.955 55.130 56.400 -0.526 0.000 0.764 56 E CB 2.319 31.489 29.700 -0.883 0.000 1.252 56 E HN 0.419 nan 8.360 nan 0.000 0.446 57 K N 0.734 121.132 120.400 -0.003 0.000 2.322 57 K HA 0.353 4.673 4.320 0.000 0.000 0.283 57 K C 0.608 177.301 176.600 0.155 0.000 1.042 57 K CA -0.132 56.222 56.287 0.112 0.000 0.958 57 K CB 1.000 33.553 32.500 0.088 0.000 0.984 57 K HN 0.592 nan 8.250 nan 0.000 0.473 58 G N 1.415 110.264 108.800 0.083 0.000 2.546 58 G HA2 -0.055 3.905 3.960 0.000 0.000 0.239 58 G HA3 -0.055 3.905 3.960 0.000 0.000 0.239 58 G C 0.315 175.238 174.900 0.039 0.000 1.476 58 G CA -0.242 44.928 45.100 0.117 0.000 1.064 58 G HN 0.631 nan 8.290 nan 0.000 0.561 59 D N -0.347 120.066 120.400 0.021 0.000 2.234 59 D HA -0.040 4.600 4.640 0.000 0.000 0.205 59 D C 1.220 177.516 176.300 -0.007 0.000 0.962 59 D CA 0.978 54.989 54.000 0.019 0.000 0.855 59 D CB 0.357 41.178 40.800 0.035 0.000 0.951 59 D HN 0.394 nan 8.370 nan 0.000 0.500 60 I N -2.190 118.353 120.570 -0.046 0.000 2.925 60 I HA 0.271 4.441 4.170 0.000 0.000 0.296 60 I C -2.427 173.640 176.117 -0.083 0.000 1.413 60 I CA -1.671 59.605 61.300 -0.041 0.000 0.932 60 I CB 1.890 39.872 38.000 -0.029 0.000 1.873 60 I HN -0.344 nan 8.210 nan 0.000 0.619 61 P HA 0.082 nan 4.420 nan 0.000 0.230 61 P C -0.039 177.323 177.300 0.103 0.000 1.168 61 P CA 0.455 63.424 63.100 -0.218 0.000 0.793 61 P CB 0.131 31.676 31.700 -0.258 0.000 0.851 62 D N 0.658 121.132 120.400 0.122 0.000 2.506 62 D HA 0.219 4.859 4.640 0.000 0.000 0.234 62 D C 1.757 178.151 176.300 0.157 0.000 1.143 62 D CA 1.904 55.983 54.000 0.132 0.000 0.871 62 D CB -0.336 40.509 40.800 0.076 0.000 1.190 62 D HN 0.208 nan 8.370 nan 0.000 0.459 63 G N 0.792 109.620 108.800 0.048 0.000 2.189 63 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 63 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 63 G C -0.062 174.699 174.900 -0.231 0.000 0.975 63 G CA 0.552 45.588 45.100 -0.107 0.000 0.644 63 G HN 0.480 nan 8.290 nan 0.000 0.537 64 Y N 0.152 120.480 120.300 0.047 0.000 2.562 64 Y HA 0.698 5.248 4.550 0.000 0.000 0.343 64 Y C 0.594 176.566 175.900 0.119 0.000 1.025 64 Y CA -0.979 57.155 58.100 0.057 0.000 1.082 64 Y CB 1.573 40.083 38.460 0.082 0.000 1.264 64 Y HN 0.228 nan 8.280 nan 0.000 0.478 65 E N 0.501 120.794 120.200 0.155 0.000 2.445 65 E HA 0.876 5.226 4.350 0.000 0.000 0.273 65 E C -1.450 175.048 176.600 -0.171 0.000 0.961 65 E CA -1.415 54.954 56.400 -0.053 0.000 0.807 65 E CB 2.620 32.278 29.700 -0.070 0.000 1.362 65 E HN 0.612 nan 8.360 nan 0.000 0.453 66 A N 0.578 123.226 122.820 -0.286 0.000 2.594 66 A HA 0.784 5.104 4.320 0.000 0.000 0.291 66 A C -1.357 176.191 177.584 -0.060 0.000 1.105 66 A CA -0.559 51.358 52.037 -0.201 0.000 0.694 66 A CB 2.131 21.035 19.000 -0.161 0.000 1.291 66 A HN 0.377 nan 8.150 nan 0.000 0.410 67 S N -0.405 115.331 115.700 0.060 0.000 2.566 67 S HA 0.629 5.099 4.470 0.000 0.000 0.273 67 S C -1.132 173.630 174.600 0.270 0.000 1.157 67 S CA -0.530 57.735 58.200 0.109 0.000 0.938 67 S CB 1.580 64.800 63.200 0.034 0.000 1.087 67 S HN 1.073 nan 8.310 nan 0.000 0.474 68 R N 4.781 125.403 120.500 0.204 0.000 2.664 68 R HA 0.477 4.817 4.340 0.000 0.000 0.281 68 R C -1.964 174.393 176.300 0.095 0.000 1.383 68 R CA -1.943 54.266 56.100 0.181 0.000 1.563 68 R CB 0.817 31.132 30.300 0.025 0.000 1.131 68 R HN 0.534 nan 8.270 nan 0.000 0.599 69 P HA 0.025 nan 4.420 nan 0.000 0.241 69 P C -0.641 176.695 177.300 0.061 0.000 1.191 69 P CA 0.490 63.628 63.100 0.063 0.000 0.771 69 P CB 0.497 32.231 31.700 0.057 0.000 0.929 70 S N -2.493 113.251 115.700 0.074 0.000 2.611 70 S HA 0.223 4.693 4.470 0.000 0.000 0.268 70 S C 0.686 175.346 174.600 0.099 0.000 1.156 70 S CA -0.490 57.759 58.200 0.082 0.000 0.817 70 S CB 0.661 63.904 63.200 0.071 0.000 1.122 70 S HN -0.125 nan 8.310 nan 0.000 0.466 71 H N 1.417 120.492 119.070 0.009 0.000 2.353 71 H HA -0.038 4.519 4.556 0.000 0.000 0.298 71 H C 1.819 177.149 175.328 0.004 0.000 1.103 71 H CA 2.769 58.817 56.048 -0.001 0.000 1.293 71 H CB 0.170 29.929 29.762 -0.004 0.000 1.372 71 H HN 0.715 nan 8.280 nan 0.000 0.501 72 E N -0.131 120.065 120.200 -0.006 0.000 2.442 72 E HA -0.035 4.315 4.350 0.000 0.000 0.195 72 E C 0.347 176.941 176.600 -0.009 0.000 1.030 72 E CA 0.159 56.530 56.400 -0.049 0.000 0.869 72 E CB 0.147 29.849 29.700 0.005 0.000 0.857 72 E HN 0.445 nan 8.360 nan 0.000 0.505 73 Q N 0.168 119.992 119.800 0.040 0.000 2.337 73 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 73 Q C -2.029 174.102 176.000 0.218 0.000 1.043 73 Q CA -0.801 55.068 55.803 0.110 0.000 0.794 73 Q CB 1.362 30.159 28.738 0.098 0.000 1.281 73 Q HN 0.014 nan 8.270 nan 0.000 0.446 74 F N 2.262 122.244 119.950 0.054 0.000 2.557 74 F HA 0.711 5.238 4.527 0.000 0.000 0.316 74 F C -1.437 174.563 175.800 0.333 0.000 1.141 74 F CA -0.779 57.290 58.000 0.114 0.000 0.922 74 F CB 2.094 41.100 39.000 0.010 0.000 1.194 74 F HN 0.566 nan 8.300 nan 0.000 0.443 75 S N 6.159 121.919 115.700 0.100 0.000 2.502 75 S HA 0.677 5.147 4.470 0.000 0.000 0.304 75 S C -1.344 173.072 174.600 -0.307 0.000 1.097 75 S CA -0.574 57.632 58.200 0.011 0.000 1.045 75 S CB 1.913 65.120 63.200 0.013 0.000 1.019 75 S HN 0.644 nan 8.310 nan 0.000 0.481 76 L N 4.415 125.275 121.223 -0.605 0.000 2.309 76 L HA 0.648 4.988 4.340 0.000 0.000 0.282 76 L C -1.273 175.299 176.870 -0.497 0.000 1.036 76 L CA -0.270 54.068 54.840 -0.838 0.000 0.806 76 L CB 0.645 41.687 42.059 -1.695 0.000 1.220 76 L HN 0.553 nan 8.230 nan 0.000 0.429 77 I N 6.205 126.601 120.570 -0.290 0.000 2.468 77 I HA 0.259 4.429 4.170 0.000 0.000 0.285 77 I C -1.204 174.819 176.117 -0.156 0.000 1.039 77 I CA -0.721 60.458 61.300 -0.202 0.000 1.074 77 I CB 1.571 39.487 38.000 -0.140 0.000 1.228 77 I HN 0.356 nan 8.210 nan 0.000 0.436 78 L N 6.542 127.639 121.223 -0.210 0.000 2.265 78 L HA 0.379 4.719 4.340 0.000 0.000 0.288 78 L C 1.192 177.948 176.870 -0.190 0.000 1.058 78 L CA -0.089 54.593 54.840 -0.264 0.000 0.809 78 L CB 1.073 42.941 42.059 -0.319 0.000 1.179 78 L HN 0.395 nan 8.230 nan 0.000 0.429 79 V N 0.968 120.780 119.914 -0.171 0.000 2.227 79 V HA -0.072 4.048 4.120 0.000 0.000 0.238 79 V C 1.119 177.147 176.094 -0.109 0.000 1.039 79 V CA 1.233 63.462 62.300 -0.118 0.000 0.990 79 V CB -0.374 31.391 31.823 -0.096 0.000 0.635 79 V HN 0.795 nan 8.190 nan 0.000 0.453 80 S N 0.680 116.313 115.700 -0.112 0.000 2.505 80 S HA 0.653 5.123 4.470 0.000 0.000 0.280 80 S C -0.023 174.509 174.600 -0.113 0.000 1.197 80 S CA -0.433 57.710 58.200 -0.095 0.000 1.138 80 S CB -0.156 63.002 63.200 -0.071 0.000 1.010 80 S HN 0.728 nan 8.310 nan 0.000 0.480 81 A N 3.920 126.669 122.820 -0.118 0.000 2.587 81 A HA 0.451 4.771 4.320 0.000 0.000 0.233 81 A C 0.826 178.358 177.584 -0.086 0.000 1.049 81 A CA 0.431 52.395 52.037 -0.121 0.000 0.754 81 A CB -0.219 18.722 19.000 -0.099 0.000 0.977 81 A HN 0.972 nan 8.150 nan 0.000 0.509 82 T N 0.027 114.533 114.554 -0.080 0.000 2.907 82 T HA 0.668 5.018 4.350 0.000 0.000 0.292 82 T C -2.059 172.628 174.700 -0.021 0.000 1.043 82 T CA -1.562 60.510 62.100 -0.047 0.000 1.003 82 T CB 1.970 70.810 68.868 -0.047 0.000 1.084 82 T HN 0.364 nan 8.240 nan 0.000 0.483 83 P HA -0.136 nan 4.420 nan 0.000 0.219 83 P C 1.503 178.818 177.300 0.024 0.000 1.146 83 P CA 1.139 64.245 63.100 0.009 0.000 0.808 83 P CB -0.141 31.564 31.700 0.008 0.000 0.779 84 S N -1.315 114.396 115.700 0.019 0.000 2.603 84 S HA -0.057 4.413 4.470 0.000 0.000 0.229 84 S C 1.529 176.166 174.600 0.062 0.000 0.972 84 S CA 0.348 58.567 58.200 0.032 0.000 0.935 84 S CB -0.860 62.353 63.200 0.022 0.000 0.769 84 S HN 0.259 nan 8.310 nan 0.000 0.536 85 Q N 0.863 120.709 119.800 0.076 0.000 2.219 85 Q HA 0.312 4.652 4.340 0.000 0.000 0.209 85 Q C -0.363 175.773 176.000 0.226 0.000 0.854 85 Q CA -0.265 55.645 55.803 0.178 0.000 0.960 85 Q CB 0.684 29.477 28.738 0.092 0.000 1.116 85 Q HN 0.380 nan 8.270 nan 0.000 0.500 86 S N 1.140 116.915 115.700 0.126 0.000 2.546 86 S HA 0.242 4.712 4.470 0.000 0.000 0.290 86 S C -0.113 174.537 174.600 0.082 0.000 1.262 86 S CA 0.098 58.367 58.200 0.115 0.000 1.083 86 S CB 0.570 63.810 63.200 0.066 0.000 0.859 86 S HN 0.269 nan 8.310 nan 0.000 0.495 87 S N 2.292 118.041 115.700 0.081 0.000 2.663 87 S HA 0.390 4.860 4.470 0.000 0.000 0.264 87 S C -1.628 172.927 174.600 -0.075 0.000 1.112 87 S CA -0.770 57.375 58.200 -0.092 0.000 0.823 87 S CB 0.372 63.360 63.200 -0.353 0.000 1.111 87 S HN 0.373 nan 8.310 nan 0.000 0.476 88 V N 2.737 122.580 119.914 -0.119 0.000 2.427 88 V HA 0.541 4.661 4.120 0.000 0.000 0.286 88 V C -1.279 174.760 176.094 -0.091 0.000 1.034 88 V CA -0.287 62.000 62.300 -0.023 0.000 0.893 88 V CB 0.711 32.580 31.823 0.077 0.000 0.982 88 V HN 0.745 nan 8.190 nan 0.000 0.452 89 Y N 3.973 124.280 120.300 0.012 0.000 2.377 89 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 89 Y C -0.355 175.658 175.900 0.188 0.000 1.011 89 Y CA -0.635 57.591 58.100 0.210 0.000 1.093 89 Y CB 1.724 40.281 38.460 0.161 0.000 1.201 89 Y HN 0.502 nan 8.280 nan 0.000 0.455 90 F N 1.796 122.152 119.950 0.676 0.000 2.532 90 F HA 0.570 5.097 4.527 -0.000 0.000 0.321 90 F C -0.281 175.774 175.800 0.426 0.000 1.089 90 F CA -0.916 57.408 58.000 0.541 0.000 0.926 90 F CB 1.464 40.741 39.000 0.462 0.000 1.168 90 F HN 0.448 nan 8.300 nan 0.000 0.459 91 c N 3.059 121.744 118.600 0.142 0.000 2.456 91 c HA 0.966 5.536 4.570 0.000 0.000 0.325 91 c C -0.626 173.419 174.090 -0.075 0.000 1.217 91 c CA -0.189 55.864 56.329 -0.459 0.000 1.687 91 c CB -0.162 41.743 42.510 -1.008 0.000 2.270 91 c HN 0.977 nan 8.230 nan 0.000 0.499 92 A N 3.941 126.714 122.820 -0.079 0.000 2.515 92 A HA 0.840 5.160 4.320 0.000 0.000 0.298 92 A C -0.327 177.306 177.584 0.082 0.000 1.059 92 A CA -0.072 51.878 52.037 -0.145 0.000 0.698 92 A CB 1.527 20.093 19.000 -0.722 0.000 1.289 92 A HN 1.659 nan 8.150 nan 0.000 0.404 93 S N 0.500 116.276 115.700 0.127 0.000 2.690 93 S HA 0.935 5.405 4.470 0.000 0.000 0.291 93 S C 0.155 174.931 174.600 0.294 0.000 1.138 93 S CA -0.045 58.296 58.200 0.235 0.000 1.013 93 S CB 1.709 65.068 63.200 0.265 0.000 1.053 93 S HN 2.252 nan 8.310 nan 0.000 0.539 94 G N -0.973 107.940 108.800 0.189 0.000 2.646 94 G HA2 0.600 4.560 3.960 0.000 0.000 0.291 94 G HA3 0.600 4.560 3.960 0.000 0.000 0.291 94 G C -1.839 172.883 174.900 -0.297 0.000 1.445 94 G CA -0.331 44.757 45.100 -0.020 0.000 0.814 94 G HN 1.453 nan 8.290 nan 0.000 0.495 95 V N 0.167 119.906 119.914 -0.292 0.000 2.969 95 V HA 0.787 4.907 4.120 0.000 0.000 0.304 95 V C 0.988 177.040 176.094 -0.070 0.000 1.192 95 V CA 1.350 63.535 62.300 -0.191 0.000 0.962 95 V CB 1.417 33.083 31.823 -0.263 0.000 1.045 95 V HN 2.817 nan 8.190 nan 0.000 0.428 96 G N 5.178 113.958 108.800 -0.033 0.000 2.622 96 G HA2 -0.221 3.739 3.960 0.000 0.000 0.307 96 G HA3 -0.221 3.739 3.960 0.000 0.000 0.307 96 G C 0.986 175.872 174.900 -0.023 0.000 1.226 96 G CA 0.459 45.548 45.100 -0.019 0.000 0.997 96 G HN 2.236 nan 8.290 nan 0.000 0.551 97 G N 0.064 108.849 108.800 -0.025 0.000 3.189 97 G HA2 0.478 4.438 3.960 0.000 0.000 0.225 97 G HA3 0.478 4.438 3.960 0.000 0.000 0.225 97 G C 0.695 175.558 174.900 -0.063 0.000 1.159 97 G CA 1.736 46.812 45.100 -0.040 0.000 0.763 97 G HN 1.572 nan 8.290 nan 0.000 0.549 98 T N -0.590 113.930 114.554 -0.056 0.000 2.824 98 T HA 0.668 5.018 4.350 0.000 0.000 0.280 98 T C -1.206 173.424 174.700 -0.116 0.000 0.995 98 T CA -0.681 61.362 62.100 -0.095 0.000 1.009 98 T CB 1.981 70.819 68.868 -0.050 0.000 0.955 98 T HN -0.102 nan 8.240 nan 0.000 0.452 99 L N 4.384 125.463 121.223 -0.240 0.000 2.381 99 L HA 0.562 4.902 4.340 0.000 0.000 0.274 99 L C -1.679 175.003 176.870 -0.315 0.000 0.988 99 L CA -0.832 53.874 54.840 -0.223 0.000 0.824 99 L CB 1.665 43.558 42.059 -0.275 0.000 1.263 99 L HN 0.752 nan 8.230 nan 0.000 0.410 100 Y N 4.437 124.683 120.300 -0.090 0.000 2.356 100 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 100 Y C -0.331 175.541 175.900 -0.047 0.000 0.958 100 Y CA -0.557 57.556 58.100 0.022 0.000 1.196 100 Y CB 0.919 39.436 38.460 0.095 0.000 1.137 100 Y HN 0.350 nan 8.280 nan 0.000 0.485 101 F N 1.283 121.309 119.950 0.127 0.000 2.371 101 F HA 0.567 5.094 4.527 0.000 0.000 0.329 101 F C 1.237 177.146 175.800 0.181 0.000 1.107 101 F CA -0.219 57.863 58.000 0.138 0.000 1.137 101 F CB 0.991 40.019 39.000 0.046 0.000 1.214 101 F HN 0.570 nan 8.300 nan 0.000 0.536 102 G N 0.390 109.436 108.800 0.411 0.000 2.588 102 G HA2 0.415 4.375 3.960 0.000 0.000 0.281 102 G HA3 0.415 4.375 3.960 0.000 0.000 0.281 102 G C 0.536 175.672 174.900 0.393 0.000 1.236 102 G CA -0.172 45.111 45.100 0.304 0.000 0.969 102 G HN 0.853 nan 8.290 nan 0.000 0.504 103 A N -1.471 121.487 122.820 0.230 0.000 2.167 103 A HA 0.534 4.854 4.320 0.000 0.000 0.214 103 A C 1.444 179.065 177.584 0.061 0.000 1.151 103 A CA 1.530 53.688 52.037 0.203 0.000 0.735 103 A CB -0.857 18.215 19.000 0.122 0.000 0.802 103 A HN 2.518 nan 8.150 nan 0.000 0.467 104 G N -2.873 105.791 108.800 -0.227 0.000 2.555 104 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 104 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 104 G C -0.532 174.180 174.900 -0.314 0.000 1.275 104 G CA -0.333 44.222 45.100 -0.909 0.000 0.871 104 G HN 0.689 nan 8.290 nan 0.000 0.603 105 T N 0.494 114.912 114.554 -0.227 0.000 3.050 105 T HA 0.509 4.859 4.350 0.000 0.000 0.310 105 T C 0.080 174.818 174.700 0.063 0.000 0.978 105 T CA -0.591 61.511 62.100 0.003 0.000 1.013 105 T CB 1.212 70.148 68.868 0.114 0.000 1.000 105 T HN 0.727 nan 8.240 nan 0.000 0.447 106 R N 3.319 123.843 120.500 0.040 0.000 2.216 106 R HA 0.634 4.974 4.340 0.000 0.000 0.332 106 R C -1.041 175.313 176.300 0.091 0.000 1.056 106 R CA -0.549 55.590 56.100 0.065 0.000 0.901 106 R CB 0.296 30.619 30.300 0.038 0.000 1.039 106 R HN 0.455 nan 8.270 nan 0.000 0.456 107 L N 3.050 124.362 121.223 0.149 0.000 2.381 107 L HA 0.446 4.786 4.340 0.000 0.000 0.274 107 L C -1.135 175.804 176.870 0.116 0.000 0.988 107 L CA -0.021 54.897 54.840 0.129 0.000 0.824 107 L CB 2.197 44.359 42.059 0.171 0.000 1.263 107 L HN 0.550 nan 8.230 nan 0.000 0.410 108 S N 3.600 119.339 115.700 0.066 0.000 2.454 108 S HA 0.789 5.259 4.470 0.000 0.000 0.306 108 S C -1.039 173.581 174.600 0.034 0.000 1.100 108 S CA -0.510 57.721 58.200 0.051 0.000 1.087 108 S CB 1.211 64.432 63.200 0.035 0.000 1.019 108 S HN 0.445 nan 8.310 nan 0.000 0.480 109 V N 6.544 126.478 119.914 0.033 0.000 2.378 109 V HA 0.449 4.569 4.120 0.000 0.000 0.288 109 V C -0.361 175.738 176.094 0.008 0.000 1.016 109 V CA -0.857 61.451 62.300 0.013 0.000 0.840 109 V CB 1.225 33.053 31.823 0.008 0.000 0.994 109 V HN 0.715 nan 8.190 nan 0.000 0.431 110 L N 0.000 121.224 121.223 0.001 0.000 2.949 110 L HA 0.000 4.340 4.340 0.000 0.000 0.249 110 L CA 0.000 54.840 54.840 0.000 0.000 0.813 110 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502