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_G 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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 A N 0.776 123.587 122.820 -0.015 0.000 1.818 3 A HA -0.208 4.112 4.320 0.000 0.000 0.310 3 A C 1.066 178.639 177.584 -0.018 0.000 3.572 3 A CA 2.691 54.698 52.037 -0.050 0.000 0.984 3 A CB -1.342 17.621 19.000 -0.061 0.000 0.719 3 A HN 1.751 nan 8.150 nan 0.000 0.500 4 V N -0.156 119.783 119.914 0.042 0.000 2.409 4 V HA 0.538 4.658 4.120 0.000 0.000 0.291 4 V C -0.443 175.688 176.094 0.061 0.000 1.020 4 V CA 0.026 62.355 62.300 0.048 0.000 0.848 4 V CB 1.563 33.434 31.823 0.080 0.000 0.990 4 V HN 0.542 nan 8.190 nan 0.000 0.430 5 T N 5.223 119.804 114.554 0.045 0.000 2.791 5 T HA 0.494 4.844 4.350 0.000 0.000 0.288 5 T C -0.388 174.353 174.700 0.067 0.000 0.999 5 T CA -0.592 61.542 62.100 0.057 0.000 0.952 5 T CB 1.206 70.101 68.868 0.046 0.000 0.938 5 T HN 0.655 nan 8.240 nan 0.000 0.444 6 Q N 1.450 121.301 119.800 0.086 0.000 2.193 6 Q HA 0.749 5.089 4.340 0.000 0.000 0.246 6 Q C -0.301 175.768 176.000 0.114 0.000 0.959 6 Q CA -0.946 54.936 55.803 0.132 0.000 0.904 6 Q CB 1.692 30.528 28.738 0.163 0.000 1.238 6 Q HN 0.634 nan 8.270 nan 0.000 0.469 7 S N 1.036 116.815 115.700 0.131 0.000 2.590 7 S HA 0.366 4.836 4.470 0.000 0.000 0.286 7 S C -2.812 171.824 174.600 0.061 0.000 1.147 7 S CA -1.027 57.221 58.200 0.080 0.000 0.963 7 S CB 1.269 64.509 63.200 0.067 0.000 1.124 7 S HN 0.407 nan 8.310 nan 0.000 0.458 8 P HA 0.437 nan 4.420 nan 0.000 0.278 8 P C 0.428 177.748 177.300 0.034 0.000 1.266 8 P CA -0.559 62.557 63.100 0.028 0.000 0.807 8 P CB 0.738 32.444 31.700 0.010 0.000 1.094 9 R N 0.127 120.645 120.500 0.030 0.000 2.073 9 R HA 0.114 4.454 4.340 0.000 0.000 0.229 9 R C 0.623 176.935 176.300 0.020 0.000 1.120 9 R CA 1.186 57.301 56.100 0.025 0.000 0.967 9 R CB -0.415 29.900 30.300 0.025 0.000 0.862 9 R HN 0.604 nan 8.270 nan 0.000 0.436 10 N N 0.459 119.170 118.700 0.018 0.000 2.229 10 N HA 0.250 4.990 4.740 0.000 0.000 0.298 10 N C -1.243 174.274 175.510 0.012 0.000 1.114 10 N CA -0.543 52.519 53.050 0.019 0.000 0.776 10 N CB 2.938 41.436 38.487 0.019 0.000 1.501 10 N HN -0.172 nan 8.380 nan 0.000 0.474 11 K N 0.746 121.153 120.400 0.012 0.000 2.543 11 K HA 0.421 4.742 4.320 0.000 0.000 0.255 11 K C -1.819 174.784 176.600 0.005 0.000 0.934 11 K CA -0.498 55.789 56.287 0.000 0.000 0.810 11 K CB 1.566 34.055 32.500 -0.019 0.000 1.315 11 K HN 0.231 nan 8.250 nan 0.000 0.433 12 V N 2.201 122.116 119.914 0.000 0.000 2.732 12 V HA 0.985 5.105 4.120 0.000 0.000 0.310 12 V C -0.360 175.728 176.094 -0.010 0.000 1.053 12 V CA -0.334 61.967 62.300 0.001 0.000 0.957 12 V CB 1.362 33.187 31.823 0.003 0.000 1.018 12 V HN 0.973 nan 8.190 nan 0.000 0.452 13 A N 2.398 125.211 122.820 -0.011 0.000 2.599 13 A HA 0.846 5.166 4.320 0.000 0.000 0.290 13 A C -1.320 176.254 177.584 -0.018 0.000 1.101 13 A CA -0.364 51.660 52.037 -0.021 0.000 0.674 13 A CB 1.852 20.831 19.000 -0.035 0.000 1.277 13 A HN 1.373 nan 8.150 nan 0.000 0.419 14 V N 0.227 120.127 119.914 -0.023 0.000 2.667 14 V HA 0.694 4.814 4.120 0.000 0.000 0.308 14 V C 0.251 176.329 176.094 -0.026 0.000 1.048 14 V CA -0.059 62.230 62.300 -0.020 0.000 0.928 14 V CB 1.659 33.472 31.823 -0.017 0.000 1.004 14 V HN 1.137 nan 8.190 nan 0.000 0.444 15 T N 5.054 119.594 114.554 -0.023 0.000 2.819 15 T HA 0.351 4.701 4.350 0.000 0.000 0.282 15 T C 1.237 175.918 174.700 -0.033 0.000 1.013 15 T CA 1.551 63.634 62.100 -0.028 0.000 1.159 15 T CB -0.017 68.837 68.868 -0.023 0.000 1.007 15 T HN 2.034 nan 8.240 nan 0.000 0.514 16 G N 2.625 111.399 108.800 -0.043 0.000 2.234 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 16 G C 0.063 174.934 174.900 -0.049 0.000 0.997 16 G CA 0.235 45.308 45.100 -0.044 0.000 0.623 16 G HN 0.860 nan 8.290 nan 0.000 0.514 17 E N 0.907 121.077 120.200 -0.049 0.000 2.404 17 E HA 0.430 4.780 4.350 0.000 0.000 0.261 17 E C 0.297 176.855 176.600 -0.070 0.000 1.074 17 E CA -0.121 56.247 56.400 -0.053 0.000 0.917 17 E CB 0.334 30.006 29.700 -0.048 0.000 0.965 17 E HN 0.375 nan 8.360 nan 0.000 0.433 18 K N 2.715 123.074 120.400 -0.069 0.000 2.263 18 K HA 0.329 4.649 4.320 0.000 0.000 0.272 18 K C -1.618 174.927 176.600 -0.092 0.000 1.033 18 K CA -0.659 55.579 56.287 -0.082 0.000 0.884 18 K CB 1.164 33.622 32.500 -0.069 0.000 1.107 18 K HN 0.230 nan 8.250 nan 0.000 0.460 19 V N 2.906 122.747 119.914 -0.120 0.000 2.604 19 V HA 0.441 4.561 4.120 0.000 0.000 0.305 19 V C -0.564 175.425 176.094 -0.174 0.000 1.043 19 V CA -0.912 61.304 62.300 -0.139 0.000 0.888 19 V CB 1.877 33.602 31.823 -0.164 0.000 0.995 19 V HN 0.861 nan 8.190 nan 0.000 0.429 20 T N 5.801 120.259 114.554 -0.161 0.000 2.791 20 T HA 0.622 4.972 4.350 0.000 0.000 0.288 20 T C -0.393 174.189 174.700 -0.196 0.000 0.999 20 T CA -0.303 61.690 62.100 -0.179 0.000 0.952 20 T CB 0.779 69.580 68.868 -0.111 0.000 0.938 20 T HN 0.419 nan 8.240 nan 0.000 0.444 21 L N 2.512 123.542 121.223 -0.322 0.000 2.307 21 L HA 0.574 4.914 4.340 0.000 0.000 0.282 21 L C 0.450 177.298 176.870 -0.037 0.000 1.051 21 L CA -0.677 53.995 54.840 -0.281 0.000 0.804 21 L CB 1.309 42.971 42.059 -0.663 0.000 1.197 21 L HN 0.531 nan 8.230 nan 0.000 0.431 22 S N 1.288 117.074 115.700 0.143 0.000 2.509 22 S HA 0.520 4.990 4.470 0.000 0.000 0.297 22 S C -0.819 173.987 174.600 0.343 0.000 1.118 22 S CA -0.569 57.763 58.200 0.219 0.000 1.074 22 S CB 1.801 65.069 63.200 0.113 0.000 1.038 22 S HN 0.714 nan 8.310 nan 0.000 0.498 23 c N 3.185 121.961 118.600 0.295 0.000 2.547 23 c HA 0.765 5.335 4.570 0.000 0.000 0.313 23 c C -0.987 173.156 174.090 0.089 0.000 1.191 23 c CA -0.289 56.123 56.329 0.138 0.000 1.474 23 c CB 0.989 43.451 42.510 -0.080 0.000 2.081 23 c HN 0.987 nan 8.230 nan 0.000 0.476 24 Q N 3.212 123.042 119.800 0.049 0.000 2.347 24 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 24 Q C -1.058 174.944 176.000 0.004 0.000 1.064 24 Q CA -0.237 55.587 55.803 0.035 0.000 0.800 24 Q CB 1.803 30.565 28.738 0.040 0.000 1.304 24 Q HN 0.860 nan 8.270 nan 0.000 0.438 25 Q N 0.291 120.079 119.800 -0.021 0.000 2.416 25 Q HA 0.657 4.997 4.340 0.000 0.000 0.279 25 Q C -0.393 175.562 176.000 -0.075 0.000 1.101 25 Q CA -0.560 55.209 55.803 -0.056 0.000 0.830 25 Q CB 1.911 30.600 28.738 -0.081 0.000 1.402 25 Q HN 0.626 nan 8.270 nan 0.000 0.445 26 T N -3.062 111.424 114.554 -0.113 0.000 3.170 26 T HA 0.277 4.627 4.350 0.000 0.000 0.288 26 T C -0.018 174.573 174.700 -0.182 0.000 0.992 26 T CA -0.076 61.959 62.100 -0.109 0.000 0.909 26 T CB -0.482 68.340 68.868 -0.077 0.000 1.133 26 T HN 0.673 nan 8.240 nan 0.000 0.530 27 N N 1.895 120.401 118.700 -0.324 0.000 2.353 27 N HA 0.213 4.953 4.740 0.000 0.000 0.185 27 N C 0.035 175.264 175.510 -0.468 0.000 1.098 27 N CA -0.192 52.523 53.050 -0.557 0.000 0.872 27 N CB -0.121 37.647 38.487 -1.198 0.000 0.970 27 N HN 0.409 nan 8.380 nan 0.000 0.467 28 N N 0.171 118.734 118.700 -0.228 0.000 2.738 28 N HA -0.202 4.538 4.740 0.000 0.000 0.249 28 N C -1.331 174.247 175.510 0.114 0.000 1.047 28 N CA 0.322 53.389 53.050 0.028 0.000 0.707 28 N CB -1.094 37.423 38.487 0.050 0.000 0.937 28 N HN 0.508 nan 8.380 nan 0.000 0.545 29 H N -0.768 118.300 119.070 -0.003 0.000 2.467 29 H HA 0.251 4.807 4.556 0.000 0.000 0.331 29 H C 1.007 176.295 175.328 -0.066 0.000 1.120 29 H CA -1.236 54.813 56.048 0.002 0.000 1.270 29 H CB 0.911 30.663 29.762 -0.016 0.000 1.466 29 H HN 0.176 nan 8.280 nan 0.000 0.504 30 N N 1.334 120.145 118.700 0.185 0.000 2.223 30 N HA -0.108 4.632 4.740 0.000 0.000 0.185 30 N C -0.316 175.183 175.510 -0.019 0.000 1.016 30 N CA 0.983 54.098 53.050 0.108 0.000 0.863 30 N CB 0.047 38.616 38.487 0.136 0.000 0.983 30 N HN 0.547 nan 8.380 nan 0.000 0.429 31 N N 0.481 119.182 118.700 0.002 0.000 2.399 31 N HA 0.374 5.114 4.740 0.000 0.000 0.295 31 N C -0.451 174.908 175.510 -0.252 0.000 1.048 31 N CA -0.060 52.928 53.050 -0.103 0.000 0.886 31 N CB 2.009 40.539 38.487 0.073 0.000 1.185 31 N HN -0.013 nan 8.380 nan 0.000 0.487 32 M N 1.743 120.961 119.600 -0.637 0.000 2.501 32 M HA 0.432 4.912 4.480 0.000 0.000 0.293 32 M C -1.525 174.332 176.300 -0.738 0.000 1.192 32 M CA -0.674 54.304 55.300 -0.537 0.000 0.886 32 M CB 2.136 34.431 32.600 -0.507 0.000 1.710 32 M HN 0.401 nan 8.290 nan 0.000 0.457 33 Y N -0.644 119.658 120.300 0.002 0.000 2.605 33 Y HA 0.587 5.137 4.550 0.000 0.000 0.343 33 Y C -1.388 174.621 175.900 0.183 0.000 1.036 33 Y CA -0.830 57.343 58.100 0.121 0.000 1.065 33 Y CB 1.726 40.103 38.460 -0.137 0.000 1.288 33 Y HN 0.663 nan 8.280 nan 0.000 0.481 34 W N 1.811 123.289 121.300 0.297 0.000 2.687 34 W HA 0.553 5.213 4.660 0.000 0.000 0.328 34 W C -1.747 174.804 176.519 0.053 0.000 1.012 34 W CA -0.497 56.963 57.345 0.191 0.000 1.262 34 W CB 1.200 30.664 29.460 0.007 0.000 1.331 34 W HN 0.371 nan 8.180 nan 0.000 0.433 35 Y N 2.192 122.852 120.300 0.599 0.000 2.528 35 Y HA 0.609 5.159 4.550 0.000 0.000 0.335 35 Y C 0.455 176.580 175.900 0.375 0.000 1.093 35 Y CA -1.495 56.847 58.100 0.403 0.000 1.134 35 Y CB 1.437 40.120 38.460 0.371 0.000 1.253 35 Y HN 0.302 nan 8.280 nan 0.000 0.478 36 R N 1.151 121.813 120.500 0.271 0.000 2.604 36 R HA 0.548 4.888 4.340 0.000 0.000 0.287 36 R C -1.173 175.165 176.300 0.062 0.000 0.970 36 R CA -1.008 55.058 56.100 -0.056 0.000 0.946 36 R CB 1.750 31.824 30.300 -0.376 0.000 1.127 36 R HN 0.731 nan 8.270 nan 0.000 0.473 37 Q N 1.869 121.702 119.800 0.055 0.000 2.316 37 Q HA 0.267 4.607 4.340 0.000 0.000 0.264 37 Q C -1.451 174.569 176.000 0.032 0.000 0.987 37 Q CA -0.620 55.227 55.803 0.073 0.000 0.852 37 Q CB 1.719 30.550 28.738 0.155 0.000 1.287 37 Q HN 0.694 nan 8.270 nan 0.000 0.448 38 D N 2.001 122.437 120.400 0.060 0.000 2.859 38 D HA 0.086 4.726 4.640 0.000 0.000 0.223 38 D C 0.612 176.980 176.300 0.113 0.000 1.218 38 D CA -0.136 53.919 54.000 0.091 0.000 0.850 38 D CB 2.299 43.172 40.800 0.123 0.000 1.656 38 D HN 0.722 nan 8.370 nan 0.000 0.484 39 T N -1.060 113.536 114.554 0.070 0.000 2.720 39 T HA -0.133 4.217 4.350 0.000 0.000 0.268 39 T C 1.971 176.646 174.700 -0.041 0.000 1.037 39 T CA 1.353 63.461 62.100 0.015 0.000 1.144 39 T CB -0.446 68.423 68.868 0.001 0.000 0.864 39 T HN 0.522 nan 8.240 nan 0.000 0.444 40 G N 1.407 110.151 108.800 -0.093 0.000 2.450 40 G HA2 -0.041 3.919 3.960 0.000 0.000 0.220 40 G HA3 -0.041 3.919 3.960 0.000 0.000 0.220 40 G C 0.545 175.138 174.900 -0.512 0.000 1.130 40 G CA 0.773 45.646 45.100 -0.379 0.000 0.760 40 G HN 0.687 nan 8.290 nan 0.000 0.557 41 H N -2.421 116.641 119.070 -0.014 0.000 3.117 41 H HA 0.661 5.217 4.556 0.000 0.000 0.288 41 H C 0.940 176.251 175.328 -0.028 0.000 1.604 41 H CA -0.245 55.795 56.048 -0.012 0.000 1.488 41 H CB 0.991 30.753 29.762 0.001 0.000 1.813 41 H HN 0.148 nan 8.280 nan 0.000 0.817 42 G N -0.506 108.352 108.800 0.097 0.000 3.387 42 G HA2 0.365 4.325 3.960 0.000 0.000 0.194 42 G HA3 0.365 4.325 3.960 0.000 0.000 0.194 42 G C -0.786 174.107 174.900 -0.012 0.000 1.417 42 G CA -0.828 44.267 45.100 -0.009 0.000 0.777 42 G HN 0.357 nan 8.290 nan 0.000 0.721 43 L N 1.711 122.880 121.223 -0.091 0.000 2.410 43 L HA 0.378 4.718 4.340 0.000 0.000 0.273 43 L C 0.271 177.211 176.870 0.118 0.000 1.152 43 L CA 0.070 54.874 54.840 -0.060 0.000 0.855 43 L CB 0.651 42.489 42.059 -0.367 0.000 1.129 43 L HN 0.250 nan 8.230 nan 0.000 0.463 44 R N 3.498 124.132 120.500 0.223 0.000 2.534 44 R HA 0.448 4.788 4.340 0.000 0.000 0.301 44 R C -1.051 175.437 176.300 0.312 0.000 0.961 44 R CA -1.204 55.030 56.100 0.224 0.000 0.871 44 R CB 2.231 32.583 30.300 0.088 0.000 1.170 44 R HN 0.326 nan 8.270 nan 0.000 0.446 45 L N 3.963 125.330 121.223 0.240 0.000 2.361 45 L HA 0.205 4.545 4.340 0.000 0.000 0.278 45 L C 0.481 177.322 176.870 -0.048 0.000 1.113 45 L CA 0.560 55.382 54.840 -0.030 0.000 0.849 45 L CB 0.428 42.431 42.059 -0.094 0.000 1.155 45 L HN 0.712 nan 8.230 nan 0.000 0.452 46 I N 3.586 124.099 120.570 -0.096 0.000 2.834 46 I HA 0.115 4.285 4.170 0.000 0.000 0.239 46 I C 0.359 176.254 176.117 -0.370 0.000 1.073 46 I CA 0.053 61.205 61.300 -0.248 0.000 1.459 46 I CB -0.010 37.782 38.000 -0.346 0.000 1.288 46 I HN 0.534 nan 8.210 nan 0.000 0.455 47 H N -1.124 118.015 119.070 0.115 0.000 2.865 47 H HA 0.441 4.997 4.556 0.000 0.000 0.372 47 H C -1.485 174.073 175.328 0.383 0.000 1.173 47 H CA -0.548 55.616 56.048 0.193 0.000 1.147 47 H CB 2.157 32.023 29.762 0.173 0.000 1.805 47 H HN 0.035 nan 8.280 nan 0.000 0.553 48 Y N -1.158 119.265 120.300 0.206 0.000 2.805 48 Y HA 0.680 5.230 4.550 0.000 0.000 0.323 48 Y C -0.624 174.991 175.900 -0.474 0.000 1.279 48 Y CA -1.202 56.793 58.100 -0.175 0.000 1.103 48 Y CB 1.428 39.610 38.460 -0.463 0.000 1.324 48 Y HN 0.485 nan 8.280 nan 0.000 0.498 49 S N -0.628 114.573 115.700 -0.831 0.000 2.543 49 S HA 0.439 4.909 4.470 0.000 0.000 0.271 49 S C -1.656 172.640 174.600 -0.508 0.000 1.148 49 S CA -0.545 57.188 58.200 -0.779 0.000 0.914 49 S CB 0.641 63.221 63.200 -1.034 0.000 1.096 49 S HN 0.626 nan 8.310 nan 0.000 0.471 50 Y N 2.714 122.867 120.300 -0.245 0.000 2.458 50 Y HA 0.539 5.089 4.550 0.000 0.000 0.256 50 Y C 1.373 177.210 175.900 -0.106 0.000 1.159 50 Y CA 0.180 58.201 58.100 -0.132 0.000 1.261 50 Y CB 0.699 39.136 38.460 -0.038 0.000 1.119 50 Y HN 0.986 nan 8.280 nan 0.000 0.524 51 G N -1.332 107.467 108.800 -0.000 0.000 2.320 51 G HA2 0.261 4.221 3.960 0.000 0.000 0.297 51 G HA3 0.261 4.221 3.960 0.000 0.000 0.297 51 G C -1.739 173.164 174.900 0.004 0.000 1.344 51 G CA -1.025 44.094 45.100 0.032 0.000 0.851 51 G HN -0.218 nan 8.290 nan 0.000 0.567 52 V N 1.158 121.110 119.914 0.064 0.000 2.599 52 V HA 0.420 4.540 4.120 0.000 0.000 0.300 52 V C 1.795 177.903 176.094 0.024 0.000 1.034 52 V CA 2.126 64.455 62.300 0.050 0.000 1.115 52 V CB 0.448 32.318 31.823 0.078 0.000 0.934 52 V HN 2.648 nan 8.190 nan 0.000 0.485 53 G N 3.978 112.787 108.800 0.015 0.000 2.217 53 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 53 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 53 G C 0.048 174.940 174.900 -0.013 0.000 0.990 53 G CA 0.286 45.390 45.100 0.006 0.000 0.627 53 G HN 0.935 nan 8.290 nan 0.000 0.522 54 N N -0.136 118.544 118.700 -0.033 0.000 2.361 54 N HA 0.699 5.439 4.740 0.000 0.000 0.302 54 N C -0.779 174.652 175.510 -0.131 0.000 1.074 54 N CA 0.229 53.237 53.050 -0.071 0.000 0.850 54 N CB 1.863 40.318 38.487 -0.054 0.000 1.228 54 N HN 0.050 nan 8.380 nan 0.000 0.491 55 T N 1.857 116.314 114.554 -0.161 0.000 2.993 55 T HA 0.399 4.749 4.350 0.000 0.000 0.312 55 T C -1.726 172.797 174.700 -0.296 0.000 1.115 55 T CA -0.656 61.325 62.100 -0.199 0.000 1.027 55 T CB 1.093 69.892 68.868 -0.116 0.000 1.116 55 T HN 0.480 nan 8.240 nan 0.000 0.464 56 E N 1.736 121.629 120.200 -0.512 0.000 2.367 56 E HA 0.385 4.735 4.350 0.000 0.000 0.273 56 E C -0.844 175.574 176.600 -0.302 0.000 0.903 56 E CA -0.957 55.121 56.400 -0.536 0.000 0.764 56 E CB 2.362 31.523 29.700 -0.897 0.000 1.252 56 E HN 0.399 nan 8.360 nan 0.000 0.446 57 K N 0.736 121.119 120.400 -0.028 0.000 2.322 57 K HA 0.327 4.647 4.320 0.000 0.000 0.283 57 K C 0.583 177.254 176.600 0.120 0.000 1.042 57 K CA -0.063 56.276 56.287 0.086 0.000 0.958 57 K CB 0.963 33.510 32.500 0.079 0.000 0.984 57 K HN 0.601 nan 8.250 nan 0.000 0.473 58 G N 1.467 110.300 108.800 0.056 0.000 2.546 58 G HA2 -0.052 3.908 3.960 0.000 0.000 0.239 58 G HA3 -0.052 3.908 3.960 0.000 0.000 0.239 58 G C 0.312 175.242 174.900 0.050 0.000 1.476 58 G CA -0.226 44.947 45.100 0.121 0.000 1.064 58 G HN 0.633 nan 8.290 nan 0.000 0.561 59 D N -0.385 120.036 120.400 0.035 0.000 2.249 59 D HA -0.032 4.608 4.640 0.000 0.000 0.205 59 D C 1.237 177.541 176.300 0.007 0.000 0.962 59 D CA 0.981 55.000 54.000 0.032 0.000 0.860 59 D CB 0.389 41.216 40.800 0.045 0.000 0.955 59 D HN 0.390 nan 8.370 nan 0.000 0.505 60 I N -2.326 118.228 120.570 -0.026 0.000 2.926 60 I HA 0.272 4.442 4.170 0.000 0.000 0.295 60 I C -2.419 173.672 176.117 -0.043 0.000 1.463 60 I CA -1.594 59.696 61.300 -0.016 0.000 0.892 60 I CB 1.881 39.880 38.000 -0.002 0.000 1.874 60 I HN -0.348 nan 8.210 nan 0.000 0.620 61 P HA 0.062 nan 4.420 nan 0.000 0.230 61 P C -0.115 177.277 177.300 0.153 0.000 1.168 61 P CA 0.451 63.450 63.100 -0.170 0.000 0.793 61 P CB 0.088 31.651 31.700 -0.227 0.000 0.851 62 D N 0.851 121.336 120.400 0.141 0.000 2.525 62 D HA 0.225 4.865 4.640 0.000 0.000 0.235 62 D C 1.715 178.087 176.300 0.120 0.000 1.137 62 D CA 1.796 55.871 54.000 0.125 0.000 0.868 62 D CB -0.384 40.458 40.800 0.069 0.000 1.180 62 D HN 0.204 nan 8.370 nan 0.000 0.465 63 G N 0.911 109.721 108.800 0.017 0.000 2.168 63 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 63 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 63 G C -0.218 174.502 174.900 -0.300 0.000 0.977 63 G CA 0.403 45.411 45.100 -0.153 0.000 0.659 63 G HN 0.468 nan 8.290 nan 0.000 0.533 64 Y N -0.374 119.960 120.300 0.056 0.000 2.576 64 Y HA 0.716 5.266 4.550 0.000 0.000 0.346 64 Y C 0.470 176.453 175.900 0.138 0.000 1.018 64 Y CA -1.037 57.107 58.100 0.073 0.000 1.050 64 Y CB 1.662 40.186 38.460 0.107 0.000 1.280 64 Y HN 0.196 nan 8.280 nan 0.000 0.474 65 E N 0.471 120.776 120.200 0.175 0.000 2.456 65 E HA 0.881 5.231 4.350 0.000 0.000 0.276 65 E C -1.448 175.035 176.600 -0.195 0.000 0.981 65 E CA -1.350 55.010 56.400 -0.068 0.000 0.814 65 E CB 2.798 32.456 29.700 -0.070 0.000 1.382 65 E HN 0.633 nan 8.360 nan 0.000 0.459 66 A N 0.567 123.202 122.820 -0.309 0.000 2.593 66 A HA 0.791 5.111 4.320 0.000 0.000 0.290 66 A C -1.429 176.100 177.584 -0.092 0.000 1.126 66 A CA -0.513 51.385 52.037 -0.232 0.000 0.695 66 A CB 2.103 20.970 19.000 -0.222 0.000 1.290 66 A HN 0.371 nan 8.150 nan 0.000 0.414 67 S N -0.534 115.174 115.700 0.014 0.000 2.543 67 S HA 0.634 5.104 4.470 0.000 0.000 0.271 67 S C -1.157 173.585 174.600 0.237 0.000 1.148 67 S CA -0.518 57.732 58.200 0.084 0.000 0.914 67 S CB 1.614 64.825 63.200 0.018 0.000 1.096 67 S HN 1.197 nan 8.310 nan 0.000 0.471 68 R N 4.734 125.350 120.500 0.193 0.000 2.664 68 R HA 0.488 4.828 4.340 0.000 0.000 0.281 68 R C -2.049 174.310 176.300 0.098 0.000 1.383 68 R CA -1.876 54.339 56.100 0.192 0.000 1.563 68 R CB 0.851 31.192 30.300 0.068 0.000 1.131 68 R HN 0.523 nan 8.270 nan 0.000 0.599 69 P HA 0.035 nan 4.420 nan 0.000 0.236 69 P C -0.545 176.791 177.300 0.060 0.000 1.177 69 P CA 0.500 63.636 63.100 0.061 0.000 0.773 69 P CB 0.522 32.254 31.700 0.053 0.000 0.878 70 S N -2.403 113.340 115.700 0.071 0.000 2.643 70 S HA 0.249 4.719 4.470 0.000 0.000 0.270 70 S C 0.676 175.329 174.600 0.089 0.000 1.166 70 S CA -0.469 57.778 58.200 0.079 0.000 0.815 70 S CB 0.675 63.917 63.200 0.070 0.000 1.139 70 S HN -0.114 nan 8.310 nan 0.000 0.472 71 H N 1.117 120.193 119.070 0.011 0.000 2.421 71 H HA 0.035 4.591 4.556 0.000 0.000 0.298 71 H C 1.738 177.067 175.328 0.003 0.000 1.087 71 H CA 2.509 58.557 56.048 0.000 0.000 1.330 71 H CB 0.267 30.026 29.762 -0.006 0.000 1.388 71 H HN 0.684 nan 8.280 nan 0.000 0.526 72 E N -0.314 119.887 120.200 0.002 0.000 2.452 72 E HA -0.003 4.347 4.350 0.000 0.000 0.197 72 E C 0.238 176.837 176.600 -0.002 0.000 1.022 72 E CA 0.053 56.433 56.400 -0.033 0.000 0.890 72 E CB 0.264 29.973 29.700 0.015 0.000 0.918 72 E HN 0.396 nan 8.360 nan 0.000 0.496 73 Q N 0.369 120.194 119.800 0.042 0.000 2.337 73 Q HA 0.451 4.791 4.340 0.000 0.000 0.270 73 Q C -2.072 174.054 176.000 0.210 0.000 1.043 73 Q CA -0.815 55.052 55.803 0.107 0.000 0.794 73 Q CB 1.298 30.091 28.738 0.091 0.000 1.281 73 Q HN 0.030 nan 8.270 nan 0.000 0.446 74 F N 2.524 122.505 119.950 0.052 0.000 2.579 74 F HA 0.669 5.196 4.527 0.000 0.000 0.325 74 F C -1.429 174.568 175.800 0.328 0.000 1.162 74 F CA -0.650 57.414 58.000 0.107 0.000 0.946 74 F CB 1.864 40.865 39.000 0.002 0.000 1.211 74 F HN 0.540 nan 8.300 nan 0.000 0.447 75 S N 6.149 121.888 115.700 0.066 0.000 2.472 75 S HA 0.711 5.181 4.470 0.000 0.000 0.303 75 S C -1.243 173.174 174.600 -0.306 0.000 1.099 75 S CA -0.583 57.614 58.200 -0.005 0.000 1.077 75 S CB 1.881 65.073 63.200 -0.013 0.000 1.031 75 S HN 0.654 nan 8.310 nan 0.000 0.487 76 L N 3.443 124.318 121.223 -0.581 0.000 2.325 76 L HA 0.709 5.049 4.340 0.000 0.000 0.278 76 L C -1.413 175.174 176.870 -0.471 0.000 1.023 76 L CA -0.293 54.081 54.840 -0.776 0.000 0.811 76 L CB 0.892 42.019 42.059 -1.554 0.000 1.249 76 L HN 0.642 nan 8.230 nan 0.000 0.431 77 I N 5.234 125.643 120.570 -0.269 0.000 2.478 77 I HA 0.309 4.479 4.170 0.000 0.000 0.287 77 I C -1.310 174.735 176.117 -0.120 0.000 1.042 77 I CA -0.510 60.679 61.300 -0.185 0.000 1.067 77 I CB 1.770 39.688 38.000 -0.136 0.000 1.233 77 I HN 0.327 nan 8.210 nan 0.000 0.431 78 L N 6.954 128.075 121.223 -0.170 0.000 2.265 78 L HA 0.307 4.647 4.340 0.000 0.000 0.288 78 L C 1.112 177.883 176.870 -0.165 0.000 1.058 78 L CA -0.112 54.598 54.840 -0.216 0.000 0.809 78 L CB 1.062 42.966 42.059 -0.258 0.000 1.179 78 L HN 0.552 nan 8.230 nan 0.000 0.429 79 V N -0.095 119.728 119.914 -0.152 0.000 2.239 79 V HA 0.047 4.167 4.120 0.000 0.000 0.242 79 V C 0.942 176.976 176.094 -0.101 0.000 1.038 79 V CA 0.831 63.067 62.300 -0.108 0.000 1.002 79 V CB -0.309 31.462 31.823 -0.086 0.000 0.641 79 V HN 0.685 nan 8.190 nan 0.000 0.449 80 S N 1.050 116.684 115.700 -0.109 0.000 2.542 80 S HA 0.762 5.232 4.470 0.000 0.000 0.245 80 S C 0.094 174.629 174.600 -0.109 0.000 1.325 80 S CA -0.231 57.914 58.200 -0.092 0.000 1.176 80 S CB 0.016 63.174 63.200 -0.071 0.000 1.045 80 S HN 1.031 nan 8.310 nan 0.000 0.481 81 A N 3.335 126.089 122.820 -0.110 0.000 2.587 81 A HA 0.419 4.739 4.320 0.000 0.000 0.235 81 A C 0.797 178.333 177.584 -0.080 0.000 1.044 81 A CA 0.413 52.386 52.037 -0.107 0.000 0.754 81 A CB -0.163 18.786 19.000 -0.085 0.000 0.968 81 A HN 0.774 nan 8.150 nan 0.000 0.509 82 T N 0.173 114.681 114.554 -0.076 0.000 2.907 82 T HA 0.677 5.027 4.350 0.000 0.000 0.292 82 T C -2.035 172.652 174.700 -0.022 0.000 1.043 82 T CA -1.551 60.521 62.100 -0.047 0.000 1.003 82 T CB 1.991 70.828 68.868 -0.051 0.000 1.084 82 T HN 0.358 nan 8.240 nan 0.000 0.483 83 P HA -0.132 nan 4.420 nan 0.000 0.221 83 P C 1.585 178.897 177.300 0.021 0.000 1.145 83 P CA 1.141 64.246 63.100 0.008 0.000 0.795 83 P CB -0.147 31.557 31.700 0.007 0.000 0.775 84 S N -0.897 114.812 115.700 0.014 0.000 2.547 84 S HA -0.103 4.367 4.470 0.000 0.000 0.235 84 S C 1.603 176.234 174.600 0.052 0.000 0.980 84 S CA 0.505 58.720 58.200 0.025 0.000 0.941 84 S CB -0.948 62.261 63.200 0.014 0.000 0.763 84 S HN 0.277 nan 8.310 nan 0.000 0.532 85 Q N 1.250 121.089 119.800 0.064 0.000 2.246 85 Q HA 0.310 4.650 4.340 0.000 0.000 0.202 85 Q C -0.396 175.735 176.000 0.218 0.000 0.883 85 Q CA -0.255 55.644 55.803 0.161 0.000 0.952 85 Q CB 0.479 29.267 28.738 0.083 0.000 1.078 85 Q HN 0.371 nan 8.270 nan 0.000 0.493 86 S N 0.760 116.534 115.700 0.123 0.000 2.510 86 S HA 0.363 4.833 4.470 0.000 0.000 0.279 86 S C -0.167 174.480 174.600 0.079 0.000 1.284 86 S CA -0.095 58.176 58.200 0.117 0.000 1.059 86 S CB 1.022 64.262 63.200 0.067 0.000 0.901 86 S HN 0.228 nan 8.310 nan 0.000 0.491 87 S N 1.907 117.653 115.700 0.077 0.000 2.663 87 S HA 0.410 4.880 4.470 0.000 0.000 0.264 87 S C -1.650 172.909 174.600 -0.068 0.000 1.112 87 S CA -0.703 57.437 58.200 -0.099 0.000 0.823 87 S CB 0.395 63.346 63.200 -0.416 0.000 1.111 87 S HN 0.379 nan 8.310 nan 0.000 0.476 88 V N 2.654 122.501 119.914 -0.111 0.000 2.427 88 V HA 0.530 4.650 4.120 0.000 0.000 0.286 88 V C -1.300 174.740 176.094 -0.090 0.000 1.034 88 V CA -0.257 62.029 62.300 -0.024 0.000 0.893 88 V CB 0.710 32.573 31.823 0.068 0.000 0.982 88 V HN 0.745 nan 8.190 nan 0.000 0.452 89 Y N 3.971 124.275 120.300 0.007 0.000 2.352 89 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 89 Y C -0.372 175.654 175.900 0.210 0.000 0.992 89 Y CA -0.611 57.609 58.100 0.199 0.000 1.100 89 Y CB 1.720 40.261 38.460 0.133 0.000 1.192 89 Y HN 0.502 nan 8.280 nan 0.000 0.458 90 F N 2.003 122.371 119.950 0.696 0.000 2.495 90 F HA 0.540 5.067 4.527 0.000 0.000 0.327 90 F C -0.182 175.885 175.800 0.445 0.000 1.103 90 F CA -0.892 57.450 58.000 0.570 0.000 0.949 90 F CB 1.354 40.636 39.000 0.470 0.000 1.142 90 F HN 0.456 nan 8.300 nan 0.000 0.457 91 c N 3.227 121.900 118.600 0.122 0.000 2.376 91 c HA 0.969 5.539 4.570 0.000 0.000 0.335 91 c C -0.451 173.592 174.090 -0.078 0.000 1.229 91 c CA -0.154 55.868 56.329 -0.511 0.000 1.867 91 c CB -0.140 41.708 42.510 -1.104 0.000 2.319 91 c HN 0.977 nan 8.230 nan 0.000 0.515 92 A N 3.521 126.274 122.820 -0.111 0.000 2.539 92 A HA 0.865 5.185 4.320 0.000 0.000 0.296 92 A C -0.484 177.130 177.584 0.049 0.000 1.073 92 A CA -0.085 51.842 52.037 -0.184 0.000 0.700 92 A CB 1.553 20.075 19.000 -0.798 0.000 1.296 92 A HN 1.711 nan 8.150 nan 0.000 0.405 93 S N 0.148 115.912 115.700 0.107 0.000 2.568 93 S HA 0.924 5.394 4.470 0.000 0.000 0.302 93 S C -0.091 174.677 174.600 0.281 0.000 1.082 93 S CA -0.067 58.267 58.200 0.223 0.000 1.009 93 S CB 1.791 65.150 63.200 0.266 0.000 1.069 93 S HN 2.234 nan 8.310 nan 0.000 0.500 94 G N -0.072 108.831 108.800 0.172 0.000 2.742 94 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 94 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 94 G C -0.531 174.210 174.900 -0.263 0.000 1.436 94 G CA -0.105 44.977 45.100 -0.030 0.000 0.928 94 G HN 1.045 nan 8.290 nan 0.000 0.520 95 V N 1.537 121.228 119.914 -0.372 0.000 4.262 95 V HA 0.702 4.822 4.120 0.000 0.000 0.188 95 V C 1.850 177.899 176.094 -0.076 0.000 1.073 95 V CA 1.892 64.059 62.300 -0.221 0.000 1.445 95 V CB 0.479 32.175 31.823 -0.212 0.000 1.904 95 V HN 0.975 nan 8.190 nan 0.000 0.449 96 G N -0.604 108.165 108.800 -0.051 0.000 2.672 96 G HA2 0.182 4.142 3.960 0.000 0.000 0.200 96 G HA3 0.182 4.142 3.960 0.000 0.000 0.200 96 G C 1.315 176.194 174.900 -0.034 0.000 1.819 96 G CA 0.606 45.689 45.100 -0.028 0.000 0.902 96 G HN 0.965 nan 8.290 nan 0.000 0.512 97 G N -0.475 108.304 108.800 -0.037 0.000 2.744 97 G HA2 0.233 4.193 3.960 0.000 0.000 0.211 97 G HA3 0.233 4.193 3.960 0.000 0.000 0.211 97 G C 0.868 175.718 174.900 -0.083 0.000 1.143 97 G CA 1.300 46.369 45.100 -0.053 0.000 0.788 97 G HN 0.787 nan 8.290 nan 0.000 0.534 98 T N -0.530 113.973 114.554 -0.086 0.000 2.795 98 T HA 0.619 4.969 4.350 0.000 0.000 0.282 98 T C -0.999 173.579 174.700 -0.203 0.000 0.980 98 T CA -0.759 61.249 62.100 -0.153 0.000 1.012 98 T CB 1.761 70.557 68.868 -0.120 0.000 0.936 98 T HN -0.132 nan 8.240 nan 0.000 0.457 99 L N 4.576 125.613 121.223 -0.310 0.000 2.341 99 L HA 0.550 4.890 4.340 0.000 0.000 0.278 99 L C -1.449 175.165 176.870 -0.426 0.000 1.005 99 L CA -1.009 53.657 54.840 -0.291 0.000 0.818 99 L CB 1.440 43.329 42.059 -0.284 0.000 1.259 99 L HN 0.742 nan 8.230 nan 0.000 0.418 100 Y N 4.213 124.456 120.300 -0.094 0.000 2.356 100 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 100 Y C -0.245 175.611 175.900 -0.073 0.000 0.958 100 Y CA -0.461 57.647 58.100 0.012 0.000 1.196 100 Y CB 0.935 39.450 38.460 0.092 0.000 1.137 100 Y HN 0.353 nan 8.280 nan 0.000 0.485 101 F N 1.304 121.331 119.950 0.128 0.000 2.371 101 F HA 0.588 5.115 4.527 0.000 0.000 0.329 101 F C 1.169 177.083 175.800 0.190 0.000 1.107 101 F CA -0.134 57.950 58.000 0.139 0.000 1.137 101 F CB 1.032 40.050 39.000 0.031 0.000 1.214 101 F HN 0.573 nan 8.300 nan 0.000 0.536 102 G N 0.257 109.319 108.800 0.436 0.000 2.532 102 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 102 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 102 G C 0.364 175.511 174.900 0.412 0.000 1.349 102 G CA -0.217 45.074 45.100 0.319 0.000 1.038 102 G HN 0.820 nan 8.290 nan 0.000 0.518 103 A N -1.778 121.189 122.820 0.245 0.000 2.169 103 A HA 0.563 4.883 4.320 0.000 0.000 0.212 103 A C 1.348 178.975 177.584 0.070 0.000 1.153 103 A CA 1.429 53.595 52.037 0.216 0.000 0.756 103 A CB -0.773 18.306 19.000 0.132 0.000 0.813 103 A HN 2.480 nan 8.150 nan 0.000 0.471 104 G N -2.682 105.988 108.800 -0.218 0.000 2.570 104 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 104 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 104 G C -0.569 174.163 174.900 -0.281 0.000 1.257 104 G CA -0.336 44.253 45.100 -0.852 0.000 0.846 104 G HN 0.635 nan 8.290 nan 0.000 0.627 105 T N 0.603 115.037 114.554 -0.199 0.000 3.066 105 T HA 0.516 4.866 4.350 0.000 0.000 0.318 105 T C 0.170 174.903 174.700 0.055 0.000 0.979 105 T CA -0.582 61.521 62.100 0.005 0.000 1.025 105 T CB 1.168 70.100 68.868 0.107 0.000 1.002 105 T HN 0.755 nan 8.240 nan 0.000 0.453 106 R N 3.265 123.786 120.500 0.035 0.000 2.265 106 R HA 0.661 5.001 4.340 0.000 0.000 0.314 106 R C -1.031 175.323 176.300 0.090 0.000 1.053 106 R CA -0.583 55.557 56.100 0.066 0.000 0.931 106 R CB 0.374 30.699 30.300 0.041 0.000 1.024 106 R HN 0.462 nan 8.270 nan 0.000 0.457 107 L N 2.967 124.277 121.223 0.145 0.000 2.381 107 L HA 0.452 4.792 4.340 0.000 0.000 0.274 107 L C -1.201 175.734 176.870 0.109 0.000 0.988 107 L CA 0.009 54.921 54.840 0.119 0.000 0.824 107 L CB 2.276 44.423 42.059 0.146 0.000 1.263 107 L HN 0.589 nan 8.230 nan 0.000 0.410 108 S N 3.234 118.971 115.700 0.062 0.000 2.475 108 S HA 0.812 5.282 4.470 0.000 0.000 0.298 108 S C -0.974 173.646 174.600 0.034 0.000 1.119 108 S CA -0.490 57.740 58.200 0.049 0.000 1.085 108 S CB 1.301 64.521 63.200 0.034 0.000 1.028 108 S HN 0.460 nan 8.310 nan 0.000 0.489 109 V N 5.952 125.885 119.914 0.033 0.000 2.409 109 V HA 0.478 4.598 4.120 0.000 0.000 0.291 109 V C -0.505 175.594 176.094 0.009 0.000 1.020 109 V CA -0.801 61.507 62.300 0.014 0.000 0.848 109 V CB 1.421 33.251 31.823 0.011 0.000 0.990 109 V HN 0.670 nan 8.190 nan 0.000 0.430 110 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 42.058 42.059 -0.001 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502