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 2icw_1_J DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGYKASRPS QENFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE FGAGTRLSVL SSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.607 176.600 0.012 0.000 1.382 1 E CA 0.000 56.406 56.400 0.011 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 A N 1.642 124.471 122.820 0.015 0.000 2.380 2 A HA 0.843 5.164 4.320 0.002 0.000 0.315 2 A C 0.486 178.072 177.584 0.003 0.000 1.101 2 A CA 0.190 52.239 52.037 0.020 0.000 0.771 2 A CB 1.403 20.427 19.000 0.040 0.000 1.287 2 A HN 0.762 nan 8.150 nan 0.000 0.436 3 A N 0.635 123.451 122.820 -0.006 0.000 1.845 3 A HA 0.230 4.551 4.320 0.002 0.000 0.215 3 A C 0.801 178.371 177.584 -0.024 0.000 1.195 3 A CA 1.818 53.827 52.037 -0.046 0.000 0.616 3 A CB -0.693 18.261 19.000 -0.078 0.000 0.832 3 A HN 1.065 nan 8.150 nan 0.000 0.443 4 V N 1.532 121.459 119.914 0.021 0.000 2.350 4 V HA 0.369 4.490 4.120 0.002 0.000 0.276 4 V C -0.536 175.587 176.094 0.049 0.000 1.028 4 V CA -0.271 62.050 62.300 0.037 0.000 0.860 4 V CB 0.946 32.811 31.823 0.070 0.000 0.990 4 V HN 0.351 nan 8.190 nan 0.000 0.453 5 T N 5.806 120.383 114.554 0.039 0.000 2.821 5 T HA 0.438 4.789 4.350 0.002 0.000 0.307 5 T C -0.129 174.611 174.700 0.067 0.000 1.034 5 T CA -0.482 61.650 62.100 0.053 0.000 0.953 5 T CB 0.899 69.793 68.868 0.043 0.000 0.968 5 T HN 0.653 nan 8.240 nan 0.000 0.462 6 Q N 1.558 121.412 119.800 0.089 0.000 2.185 6 Q HA 0.761 5.102 4.340 0.002 0.000 0.225 6 Q C -0.142 175.932 176.000 0.124 0.000 0.983 6 Q CA -0.926 54.953 55.803 0.126 0.000 0.950 6 Q CB 1.435 30.269 28.738 0.160 0.000 1.176 6 Q HN 0.665 nan 8.270 nan 0.000 0.510 7 S N 0.115 115.904 115.700 0.148 0.000 2.697 7 S HA 0.246 4.717 4.470 0.002 0.000 0.313 7 S C -2.885 171.769 174.600 0.090 0.000 0.954 7 S CA -1.024 57.236 58.200 0.101 0.000 0.831 7 S CB 1.142 64.390 63.200 0.080 0.000 1.030 7 S HN 0.411 nan 8.310 nan 0.000 0.466 8 P HA 0.409 nan 4.420 nan 0.000 0.277 8 P C 0.114 177.449 177.300 0.058 0.000 1.276 8 P CA -0.316 62.811 63.100 0.045 0.000 0.788 8 P CB 0.559 32.272 31.700 0.022 0.000 1.114 9 R N -0.683 119.847 120.500 0.049 0.000 2.090 9 R HA 0.239 4.581 4.340 0.002 0.000 0.219 9 R C 0.827 177.151 176.300 0.041 0.000 1.100 9 R CA 0.954 57.084 56.100 0.051 0.000 0.991 9 R CB -0.729 29.599 30.300 0.047 0.000 0.893 9 R HN 0.404 nan 8.270 nan 0.000 0.443 10 N N 0.356 119.075 118.700 0.032 0.000 2.240 10 N HA 0.360 5.101 4.740 0.002 0.000 0.302 10 N C -1.490 174.030 175.510 0.018 0.000 1.106 10 N CA -0.733 52.333 53.050 0.027 0.000 0.778 10 N CB 2.382 40.883 38.487 0.024 0.000 1.431 10 N HN -0.137 nan 8.380 nan 0.000 0.479 11 K N 0.848 121.257 120.400 0.015 0.000 2.565 11 K HA 0.371 4.692 4.320 0.002 0.000 0.251 11 K C -2.033 174.570 176.600 0.005 0.000 0.956 11 K CA -0.451 55.837 56.287 0.001 0.000 0.809 11 K CB 1.289 33.778 32.500 -0.018 0.000 1.267 11 K HN 0.207 nan 8.250 nan 0.000 0.438 12 V N 3.315 123.229 119.914 0.001 0.000 2.350 12 V HA 0.851 4.972 4.120 0.002 0.000 0.285 12 V C -0.520 175.571 176.094 -0.006 0.000 1.014 12 V CA -0.610 61.692 62.300 0.002 0.000 0.831 12 V CB 1.118 32.944 31.823 0.004 0.000 1.000 12 V HN 0.883 nan 8.190 nan 0.000 0.433 13 A N 4.631 127.446 122.820 -0.008 0.000 2.374 13 A HA 0.888 5.209 4.320 0.002 0.000 0.317 13 A C -0.585 176.991 177.584 -0.013 0.000 1.094 13 A CA -0.628 51.399 52.037 -0.016 0.000 0.765 13 A CB 1.728 20.712 19.000 -0.027 0.000 1.268 13 A HN 0.596 nan 8.150 nan 0.000 0.438 14 V N 1.257 121.162 119.914 -0.016 0.000 2.583 14 V HA 0.258 4.379 4.120 0.002 0.000 0.287 14 V C 1.280 177.362 176.094 -0.019 0.000 1.051 14 V CA -0.117 62.175 62.300 -0.014 0.000 1.010 14 V CB 1.309 33.124 31.823 -0.014 0.000 0.988 14 V HN 0.986 nan 8.190 nan 0.000 0.478 15 T N 3.912 118.456 114.554 -0.017 0.000 2.800 15 T HA 0.328 4.679 4.350 0.002 0.000 0.283 15 T C 1.216 175.900 174.700 -0.026 0.000 0.999 15 T CA 1.479 63.566 62.100 -0.022 0.000 1.176 15 T CB -0.536 68.321 68.868 -0.018 0.000 0.973 15 T HN 1.548 nan 8.240 nan 0.000 0.519 16 G N 3.404 112.183 108.800 -0.034 0.000 2.238 16 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 16 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 16 G C 0.049 174.926 174.900 -0.039 0.000 0.996 16 G CA 0.222 45.300 45.100 -0.037 0.000 0.632 16 G HN 0.908 nan 8.290 nan 0.000 0.503 17 E N 1.072 121.249 120.200 -0.037 0.000 2.390 17 E HA 0.415 4.766 4.350 0.002 0.000 0.261 17 E C 0.168 176.738 176.600 -0.050 0.000 1.076 17 E CA -0.419 55.957 56.400 -0.039 0.000 0.905 17 E CB 0.397 30.076 29.700 -0.034 0.000 0.984 17 E HN 0.279 nan 8.360 nan 0.000 0.427 18 K N 3.077 123.446 120.400 -0.051 0.000 2.262 18 K HA 0.240 4.561 4.320 0.002 0.000 0.282 18 K C -1.437 175.121 176.600 -0.071 0.000 1.066 18 K CA -0.547 55.703 56.287 -0.062 0.000 0.901 18 K CB 0.921 33.388 32.500 -0.054 0.000 1.089 18 K HN 0.267 nan 8.250 nan 0.000 0.476 19 V N 3.800 123.659 119.914 -0.092 0.000 2.459 19 V HA 0.315 4.436 4.120 0.002 0.000 0.295 19 V C -0.399 175.607 176.094 -0.147 0.000 1.029 19 V CA -0.649 61.583 62.300 -0.113 0.000 0.874 19 V CB 1.911 33.654 31.823 -0.132 0.000 0.985 19 V HN 0.829 nan 8.190 nan 0.000 0.438 20 T N 6.446 120.918 114.554 -0.137 0.000 2.812 20 T HA 0.633 4.984 4.350 0.002 0.000 0.282 20 T C -0.567 174.038 174.700 -0.158 0.000 0.990 20 T CA -0.346 61.662 62.100 -0.153 0.000 0.960 20 T CB 0.918 69.729 68.868 -0.095 0.000 0.948 20 T HN 0.353 nan 8.240 nan 0.000 0.438 21 L N 2.460 123.540 121.223 -0.239 0.000 2.329 21 L HA 0.643 4.984 4.340 0.002 0.000 0.279 21 L C 0.197 177.097 176.870 0.049 0.000 1.014 21 L CA -0.852 53.891 54.840 -0.162 0.000 0.814 21 L CB 1.803 43.598 42.059 -0.439 0.000 1.257 21 L HN 0.560 nan 8.230 nan 0.000 0.424 22 S N 0.920 116.731 115.700 0.185 0.000 2.593 22 S HA 0.593 5.064 4.470 0.002 0.000 0.297 22 S C -0.856 173.938 174.600 0.323 0.000 1.112 22 S CA -0.597 57.745 58.200 0.236 0.000 1.043 22 S CB 2.140 65.416 63.200 0.127 0.000 1.054 22 S HN 0.712 nan 8.310 nan 0.000 0.516 23 c N 2.785 121.539 118.600 0.257 0.000 2.642 23 c HA 0.698 5.269 4.570 0.002 0.000 0.344 23 c C -0.983 173.166 174.090 0.098 0.000 1.110 23 c CA -0.653 55.751 56.329 0.125 0.000 1.298 23 c CB 0.266 42.745 42.510 -0.052 0.000 1.827 23 c HN 1.004 nan 8.230 nan 0.000 0.467 24 N N 3.097 121.833 118.700 0.060 0.000 2.314 24 N HA 0.752 5.493 4.740 0.002 0.000 0.304 24 N C -1.181 174.341 175.510 0.020 0.000 1.073 24 N CA -0.131 52.946 53.050 0.045 0.000 0.822 24 N CB 1.629 40.140 38.487 0.040 0.000 1.280 24 N HN 0.790 nan 8.380 nan 0.000 0.489 25 Q N 0.037 119.841 119.800 0.007 0.000 2.274 25 Q HA 0.365 4.706 4.340 0.002 0.000 0.268 25 Q C -0.836 175.130 176.000 -0.056 0.000 1.015 25 Q CA -0.765 55.023 55.803 -0.024 0.000 0.775 25 Q CB 0.969 29.704 28.738 -0.005 0.000 1.256 25 Q HN 0.508 nan 8.270 nan 0.000 0.442 26 T N -1.204 113.297 114.554 -0.088 0.000 3.145 26 T HA 0.197 4.548 4.350 0.002 0.000 0.255 26 T C 0.084 174.679 174.700 -0.176 0.000 1.039 26 T CA 0.040 62.081 62.100 -0.100 0.000 0.928 26 T CB -0.516 68.309 68.868 -0.072 0.000 1.029 26 T HN 0.715 nan 8.240 nan 0.000 0.554 27 N N 2.003 120.526 118.700 -0.295 0.000 2.461 27 N HA 0.050 4.792 4.740 0.002 0.000 0.188 27 N C 0.359 175.593 175.510 -0.459 0.000 1.134 27 N CA -0.113 52.609 53.050 -0.548 0.000 0.878 27 N CB -0.210 37.597 38.487 -1.133 0.000 0.972 27 N HN 0.446 nan 8.380 nan 0.000 0.456 28 N N 0.589 119.163 118.700 -0.211 0.000 2.725 28 N HA -0.216 4.525 4.740 0.002 0.000 0.249 28 N C -1.058 174.473 175.510 0.035 0.000 1.103 28 N CA 0.452 53.458 53.050 -0.074 0.000 0.707 28 N CB -1.310 37.142 38.487 -0.057 0.000 1.043 28 N HN 0.503 nan 8.380 nan 0.000 0.553 29 H N -0.973 118.083 119.070 -0.024 0.000 2.505 29 H HA 0.225 4.782 4.556 0.002 0.000 0.351 29 H C 0.915 176.244 175.328 0.002 0.000 1.151 29 H CA -1.045 55.003 56.048 -0.000 0.000 1.339 29 H CB 0.876 30.647 29.762 0.015 0.000 1.483 29 H HN 0.201 nan 8.280 nan 0.000 0.558 30 N N 1.048 119.825 118.700 0.129 0.000 2.305 30 N HA -0.058 4.683 4.740 0.002 0.000 0.179 30 N C -0.224 175.294 175.510 0.014 0.000 1.019 30 N CA 0.582 53.669 53.050 0.060 0.000 0.869 30 N CB 0.170 38.695 38.487 0.063 0.000 1.000 30 N HN 0.561 nan 8.380 nan 0.000 0.431 31 N N 1.012 119.733 118.700 0.035 0.000 2.518 31 N HA 0.272 5.013 4.740 0.002 0.000 0.283 31 N C -0.295 175.165 175.510 -0.083 0.000 1.119 31 N CA 0.305 53.324 53.050 -0.052 0.000 0.983 31 N CB 1.617 40.166 38.487 0.103 0.000 1.139 31 N HN 0.074 nan 8.380 nan 0.000 0.465 32 M N 1.726 121.063 119.600 -0.438 0.000 2.433 32 M HA 0.385 4.866 4.480 0.002 0.000 0.290 32 M C -1.506 174.553 176.300 -0.402 0.000 1.173 32 M CA -0.595 54.550 55.300 -0.260 0.000 0.905 32 M CB 2.094 34.519 32.600 -0.292 0.000 1.692 32 M HN 0.458 nan 8.290 nan 0.000 0.462 33 Y N -0.662 119.719 120.300 0.135 0.000 2.605 33 Y HA 0.616 5.167 4.550 0.001 0.000 0.343 33 Y C -1.346 174.710 175.900 0.260 0.000 1.036 33 Y CA -0.814 57.466 58.100 0.300 0.000 1.065 33 Y CB 1.900 40.494 38.460 0.224 0.000 1.288 33 Y HN 0.654 nan 8.280 nan 0.000 0.481 34 W N 1.274 122.825 121.300 0.419 0.000 2.830 34 W HA 0.563 5.223 4.660 0.001 0.000 0.335 34 W C -1.736 174.880 176.519 0.162 0.000 1.043 34 W CA -0.462 57.049 57.345 0.276 0.000 1.239 34 W CB 1.337 30.830 29.460 0.055 0.000 1.378 34 W HN 0.360 nan 8.180 nan 0.000 0.456 35 Y N 1.915 122.554 120.300 0.566 0.000 2.562 35 Y HA 0.663 5.214 4.550 0.002 0.000 0.343 35 Y C 0.016 176.099 175.900 0.304 0.000 1.025 35 Y CA -1.420 56.915 58.100 0.391 0.000 1.082 35 Y CB 2.054 40.775 38.460 0.435 0.000 1.264 35 Y HN 0.357 nan 8.280 nan 0.000 0.478 36 R N 0.859 121.497 120.500 0.230 0.000 2.628 36 R HA 0.596 4.937 4.340 0.002 0.000 0.288 36 R C -1.724 174.569 176.300 -0.012 0.000 0.980 36 R CA -0.949 55.047 56.100 -0.174 0.000 0.891 36 R CB 1.846 31.824 30.300 -0.537 0.000 1.188 36 R HN 0.669 nan 8.270 nan 0.000 0.450 37 Q N 2.547 122.325 119.800 -0.037 0.000 2.309 37 Q HA 0.289 4.630 4.340 0.002 0.000 0.270 37 Q C -1.290 174.705 176.000 -0.008 0.000 1.023 37 Q CA -0.858 54.985 55.803 0.066 0.000 0.758 37 Q CB 1.719 30.599 28.738 0.236 0.000 1.247 37 Q HN 0.694 nan 8.270 nan 0.000 0.455 38 D N 2.738 123.123 120.400 -0.025 0.000 2.302 38 D HA 0.092 4.733 4.640 0.002 0.000 0.248 38 D C -0.157 176.190 176.300 0.079 0.000 1.094 38 D CA 0.147 54.120 54.000 -0.046 0.000 0.897 38 D CB 1.441 42.129 40.800 -0.187 0.000 1.200 38 D HN 0.647 nan 8.370 nan 0.000 0.429 39 T N -0.761 113.841 114.554 0.079 0.000 2.819 39 T HA 0.272 4.623 4.350 0.002 0.000 0.282 39 T C 1.166 175.995 174.700 0.214 0.000 1.013 39 T CA 0.069 62.239 62.100 0.116 0.000 1.159 39 T CB 0.205 69.118 68.868 0.075 0.000 1.007 39 T HN 0.703 nan 8.240 nan 0.000 0.514 40 G N 2.356 111.243 108.800 0.144 0.000 2.149 40 G HA2 -0.155 3.806 3.960 0.002 0.000 0.235 40 G HA3 -0.155 3.806 3.960 0.002 0.000 0.235 40 G C -0.147 174.693 174.900 -0.100 0.000 1.018 40 G CA 0.400 45.526 45.100 0.044 0.000 0.728 40 G HN 1.178 nan 8.290 nan 0.000 0.508 41 H N -0.924 118.147 119.070 0.002 0.000 3.038 41 H HA 0.625 5.182 4.556 0.002 0.000 0.289 41 H C 0.049 175.373 175.328 -0.006 0.000 1.510 41 H CA -0.300 55.749 56.048 0.001 0.000 1.227 41 H CB 0.573 30.342 29.762 0.011 0.000 1.880 41 H HN 0.311 nan 8.280 nan 0.000 0.594 42 E N 0.604 120.895 120.200 0.151 0.000 2.292 42 E HA 0.343 4.694 4.350 0.002 0.000 0.258 42 E C -0.677 175.978 176.600 0.092 0.000 1.115 42 E CA -0.844 55.593 56.400 0.061 0.000 0.929 42 E CB 0.628 30.355 29.700 0.045 0.000 1.161 42 E HN 0.175 nan 8.360 nan 0.000 0.453 43 L N 1.307 122.560 121.223 0.051 0.000 2.305 43 L HA 0.346 4.687 4.340 0.002 0.000 0.281 43 L C 0.159 177.251 176.870 0.370 0.000 1.085 43 L CA 0.036 54.975 54.840 0.166 0.000 0.813 43 L CB -0.021 41.985 42.059 -0.089 0.000 1.157 43 L HN 0.494 nan 8.230 nan 0.000 0.436 44 R N 4.151 124.902 120.500 0.419 0.000 2.409 44 R HA 0.453 4.794 4.340 0.002 0.000 0.313 44 R C -0.796 175.613 176.300 0.183 0.000 0.953 44 R CA -1.158 55.120 56.100 0.297 0.000 0.849 44 R CB 1.972 32.354 30.300 0.137 0.000 1.171 44 R HN 0.289 nan 8.270 nan 0.000 0.458 45 L N 1.771 122.905 121.223 -0.148 0.000 2.426 45 L HA 0.295 4.636 4.340 0.002 0.000 0.271 45 L C 0.997 177.756 176.870 -0.186 0.000 1.169 45 L CA 0.173 54.684 54.840 -0.548 0.000 0.836 45 L CB -0.272 41.267 42.059 -0.866 0.000 1.112 45 L HN 0.638 nan 8.230 nan 0.000 0.465 46 I N 0.379 120.853 120.570 -0.160 0.000 2.681 46 I HA 0.147 4.318 4.170 0.002 0.000 0.247 46 I C 0.550 176.440 176.117 -0.377 0.000 1.091 46 I CA 0.469 61.605 61.300 -0.274 0.000 1.442 46 I CB 0.025 37.787 38.000 -0.397 0.000 1.219 46 I HN 0.582 nan 8.210 nan 0.000 0.451 47 H N -0.742 118.431 119.070 0.172 0.000 2.980 47 H HA 0.471 5.028 4.556 0.001 0.000 0.367 47 H C -1.572 174.045 175.328 0.481 0.000 1.206 47 H CA -0.662 55.548 56.048 0.271 0.000 1.126 47 H CB 2.169 32.044 29.762 0.189 0.000 1.838 47 H HN 0.020 nan 8.280 nan 0.000 0.552 48 Y N -1.274 119.245 120.300 0.366 0.000 2.644 48 Y HA 0.678 5.228 4.550 0.001 0.000 0.338 48 Y C -0.798 174.965 175.900 -0.228 0.000 1.119 48 Y CA -1.081 57.032 58.100 0.021 0.000 1.060 48 Y CB 1.678 40.030 38.460 -0.180 0.000 1.294 48 Y HN 0.490 nan 8.280 nan 0.000 0.472 49 S N 0.718 116.053 115.700 -0.608 0.000 2.546 49 S HA 0.412 4.883 4.470 0.002 0.000 0.272 49 S C -1.224 173.081 174.600 -0.491 0.000 1.140 49 S CA -0.612 57.134 58.200 -0.757 0.000 0.920 49 S CB 0.507 63.014 63.200 -1.155 0.000 1.083 49 S HN 0.947 nan 8.310 nan 0.000 0.476 50 Y N 2.035 122.186 120.300 -0.248 0.000 2.607 50 Y HA 0.719 5.271 4.550 0.003 0.000 0.266 50 Y C 0.630 176.454 175.900 -0.127 0.000 1.178 50 Y CA -0.332 57.683 58.100 -0.142 0.000 1.226 50 Y CB -0.141 38.293 38.460 -0.043 0.000 1.144 50 Y HN 0.928 nan 8.280 nan 0.000 0.528 51 G N -0.212 108.491 108.800 -0.163 0.000 2.336 51 G HA2 0.450 4.411 3.960 0.002 0.000 0.300 51 G HA3 0.450 4.411 3.960 0.002 0.000 0.300 51 G C -1.373 173.427 174.900 -0.165 0.000 1.375 51 G CA -0.691 44.369 45.100 -0.068 0.000 0.885 51 G HN 0.553 nan 8.290 nan 0.000 0.599 52 A N -0.710 122.059 122.820 -0.084 0.000 2.540 52 A HA 0.604 4.925 4.320 0.002 0.000 0.239 52 A C 1.828 179.358 177.584 -0.091 0.000 1.061 52 A CA 2.051 54.042 52.037 -0.077 0.000 0.758 52 A CB -0.109 18.872 19.000 -0.031 0.000 0.991 52 A HN 2.918 nan 8.150 nan 0.000 0.502 53 G N 0.641 109.385 108.800 -0.093 0.000 2.253 53 G HA2 -0.201 3.760 3.960 0.002 0.000 0.251 53 G HA3 -0.201 3.760 3.960 0.002 0.000 0.251 53 G C 0.686 175.488 174.900 -0.164 0.000 0.998 53 G CA 0.982 46.027 45.100 -0.091 0.000 0.621 53 G HN 2.070 nan 8.290 nan 0.000 0.524 54 S N -0.418 115.102 115.700 -0.300 0.000 2.565 54 S HA 0.756 5.227 4.470 0.002 0.000 0.290 54 S C -0.313 174.002 174.600 -0.475 0.000 1.150 54 S CA 0.918 58.809 58.200 -0.515 0.000 1.058 54 S CB 2.174 64.681 63.200 -1.156 0.000 1.032 54 S HN 1.352 nan 8.310 nan 0.000 0.510 55 T N 2.934 117.227 114.554 -0.434 0.000 3.579 55 T HA 0.415 4.766 4.350 0.002 0.000 0.360 55 T C -2.160 172.321 174.700 -0.364 0.000 1.285 55 T CA -0.598 61.303 62.100 -0.331 0.000 1.127 55 T CB 1.091 69.890 68.868 -0.114 0.000 1.244 55 T HN 0.680 nan 8.240 nan 0.000 0.476 56 E N 2.686 122.575 120.200 -0.519 0.000 2.336 56 E HA 0.477 4.828 4.350 0.002 0.000 0.267 56 E C -0.644 175.851 176.600 -0.175 0.000 0.906 56 E CA -0.933 55.184 56.400 -0.472 0.000 0.781 56 E CB 2.116 31.319 29.700 -0.830 0.000 1.261 56 E HN 0.580 nan 8.360 nan 0.000 0.436 57 K N 0.238 120.708 120.400 0.116 0.000 2.202 57 K HA 0.465 4.786 4.320 0.002 0.000 0.264 57 K C 0.539 177.368 176.600 0.381 0.000 1.010 57 K CA -0.218 56.285 56.287 0.361 0.000 0.940 57 K CB 0.876 33.528 32.500 0.252 0.000 0.983 57 K HN 0.573 nan 8.250 nan 0.000 0.475 58 G N 0.221 109.167 108.800 0.244 0.000 2.940 58 G HA2 0.019 3.980 3.960 0.002 0.000 0.164 58 G HA3 0.019 3.980 3.960 0.002 0.000 0.164 58 G C 0.047 175.004 174.900 0.094 0.000 1.326 58 G CA -0.273 44.947 45.100 0.200 0.000 1.020 58 G HN 0.600 nan 8.290 nan 0.000 0.586 59 D N -0.260 120.166 120.400 0.042 0.000 2.234 59 D HA -0.016 4.625 4.640 0.002 0.000 0.205 59 D C 1.173 177.494 176.300 0.035 0.000 0.962 59 D CA 1.034 55.059 54.000 0.042 0.000 0.855 59 D CB 0.349 41.173 40.800 0.041 0.000 0.951 59 D HN 0.363 nan 8.370 nan 0.000 0.500 60 I N -2.275 118.302 120.570 0.011 0.000 2.948 60 I HA 0.260 4.431 4.170 0.002 0.000 0.308 60 I C -2.374 173.765 176.117 0.037 0.000 1.478 60 I CA -1.516 59.807 61.300 0.038 0.000 0.843 60 I CB 1.696 39.733 38.000 0.061 0.000 2.100 60 I HN -0.337 nan 8.210 nan 0.000 0.625 61 P HA -0.033 nan 4.420 nan 0.000 0.222 61 P C -0.091 177.296 177.300 0.145 0.000 1.153 61 P CA 0.589 63.646 63.100 -0.072 0.000 0.798 61 P CB -0.087 31.609 31.700 -0.007 0.000 0.796 62 D N 0.615 121.073 120.400 0.097 0.000 2.658 62 D HA 0.240 4.881 4.640 0.002 0.000 0.230 62 D C 1.643 177.891 176.300 -0.086 0.000 1.118 62 D CA 1.858 55.878 54.000 0.033 0.000 0.848 62 D CB -0.615 40.193 40.800 0.012 0.000 1.160 62 D HN 0.286 nan 8.370 nan 0.000 0.497 63 G N 0.907 109.618 108.800 -0.149 0.000 2.241 63 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 63 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 63 G C -0.201 174.420 174.900 -0.464 0.000 0.998 63 G CA -0.157 44.721 45.100 -0.370 0.000 0.621 63 G HN 0.475 nan 8.290 nan 0.000 0.519 64 Y N 0.163 120.481 120.300 0.030 0.000 2.549 64 Y HA 0.778 5.329 4.550 0.001 0.000 0.339 64 Y C 0.480 176.483 175.900 0.171 0.000 1.053 64 Y CA -1.013 57.112 58.100 0.042 0.000 1.105 64 Y CB 1.739 40.202 38.460 0.006 0.000 1.258 64 Y HN -0.008 nan 8.280 nan 0.000 0.478 65 K N 1.263 121.780 120.400 0.194 0.000 2.513 65 K HA 0.821 5.142 4.320 0.002 0.000 0.251 65 K C -1.272 175.238 176.600 -0.150 0.000 0.939 65 K CA -0.825 55.443 56.287 -0.032 0.000 0.793 65 K CB 2.526 34.988 32.500 -0.063 0.000 1.241 65 K HN 0.777 nan 8.250 nan 0.000 0.431 66 A N 1.173 123.793 122.820 -0.333 0.000 2.322 66 A HA 0.778 5.099 4.320 0.002 0.000 0.327 66 A C -0.865 176.639 177.584 -0.133 0.000 1.134 66 A CA -0.588 51.268 52.037 -0.302 0.000 0.831 66 A CB 1.766 20.558 19.000 -0.348 0.000 1.288 66 A HN 0.482 nan 8.150 nan 0.000 0.472 67 S N -0.727 114.951 115.700 -0.036 0.000 2.548 67 S HA 0.620 5.091 4.470 0.002 0.000 0.276 67 S C -0.899 173.874 174.600 0.288 0.000 1.129 67 S CA -0.591 57.660 58.200 0.084 0.000 0.931 67 S CB 1.232 64.438 63.200 0.011 0.000 1.068 67 S HN 0.779 nan 8.310 nan 0.000 0.480 68 R N 4.828 125.458 120.500 0.217 0.000 2.651 68 R HA 0.435 4.776 4.340 0.002 0.000 0.282 68 R C -1.947 174.383 176.300 0.050 0.000 1.565 68 R CA -1.786 54.418 56.100 0.172 0.000 1.661 68 R CB 0.815 31.096 30.300 -0.033 0.000 1.189 68 R HN 0.454 nan 8.270 nan 0.000 0.621 69 P HA -0.051 nan 4.420 nan 0.000 0.226 69 P C -0.593 176.718 177.300 0.018 0.000 1.153 69 P CA 0.726 63.843 63.100 0.028 0.000 0.777 69 P CB 0.441 32.161 31.700 0.033 0.000 0.794 70 S N -2.547 113.168 115.700 0.025 0.000 2.596 70 S HA 0.275 4.746 4.470 0.002 0.000 0.270 70 S C 0.886 175.489 174.600 0.005 0.000 1.155 70 S CA -0.821 57.387 58.200 0.013 0.000 0.827 70 S CB 1.376 64.588 63.200 0.020 0.000 1.130 70 S HN -0.236 nan 8.310 nan 0.000 0.467 71 Q N 0.833 120.631 119.800 -0.002 0.000 2.234 71 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 71 Q C 1.126 177.125 176.000 -0.001 0.000 0.980 71 Q CA 1.778 57.575 55.803 -0.008 0.000 0.869 71 Q CB -0.206 28.531 28.738 -0.002 0.000 0.912 71 Q HN 0.832 nan 8.270 nan 0.000 0.436 72 E N 0.006 120.213 120.200 0.012 0.000 2.364 72 E HA 0.033 4.384 4.350 0.002 0.000 0.196 72 E C -0.178 176.452 176.600 0.050 0.000 0.990 72 E CA -0.056 56.355 56.400 0.019 0.000 0.886 72 E CB 0.362 30.069 29.700 0.012 0.000 0.866 72 E HN 0.312 nan 8.360 nan 0.000 0.493 73 N N 0.375 119.119 118.700 0.074 0.000 2.321 73 N HA 0.333 5.074 4.740 0.002 0.000 0.299 73 N C -1.528 174.128 175.510 0.243 0.000 1.048 73 N CA -0.407 52.723 53.050 0.134 0.000 0.836 73 N CB 1.597 40.149 38.487 0.109 0.000 1.269 73 N HN -0.040 nan 8.380 nan 0.000 0.486 74 F N 1.855 121.860 119.950 0.090 0.000 2.716 74 F HA 0.350 4.878 4.527 0.002 0.000 0.354 74 F C -0.364 175.668 175.800 0.386 0.000 1.168 74 F CA -0.778 57.319 58.000 0.161 0.000 1.045 74 F CB 0.659 39.718 39.000 0.098 0.000 1.311 74 F HN 0.526 nan 8.300 nan 0.000 0.477 75 S N 6.026 121.845 115.700 0.198 0.000 2.617 75 S HA 0.628 5.100 4.470 0.002 0.000 0.283 75 S C -1.005 173.438 174.600 -0.262 0.000 1.189 75 S CA -0.796 57.457 58.200 0.088 0.000 1.036 75 S CB 2.244 65.462 63.200 0.029 0.000 1.014 75 S HN 0.761 nan 8.310 nan 0.000 0.522 76 L N 2.931 123.828 121.223 -0.544 0.000 2.307 76 L HA 0.595 4.936 4.340 0.002 0.000 0.284 76 L C -1.375 175.210 176.870 -0.475 0.000 1.023 76 L CA -0.989 53.345 54.840 -0.843 0.000 0.810 76 L CB 0.903 41.934 42.059 -1.714 0.000 1.231 76 L HN 0.666 nan 8.230 nan 0.000 0.423 77 I N 6.182 126.580 120.570 -0.287 0.000 2.474 77 I HA 0.353 4.524 4.170 0.002 0.000 0.294 77 I C -0.436 175.621 176.117 -0.100 0.000 1.005 77 I CA -0.557 60.638 61.300 -0.175 0.000 1.113 77 I CB 1.783 39.709 38.000 -0.124 0.000 1.289 77 I HN 0.566 nan 8.210 nan 0.000 0.436 78 L N 5.177 126.332 121.223 -0.113 0.000 2.366 78 L HA 0.312 4.653 4.340 0.002 0.000 0.266 78 L C 1.101 177.910 176.870 -0.101 0.000 1.010 78 L CA -0.325 54.452 54.840 -0.105 0.000 0.879 78 L CB 1.771 43.760 42.059 -0.117 0.000 1.228 78 L HN 0.571 nan 8.230 nan 0.000 0.439 79 E N 1.071 121.216 120.200 -0.093 0.000 2.038 79 E HA -0.144 4.207 4.350 0.002 0.000 0.195 79 E C 0.697 177.252 176.600 -0.074 0.000 1.000 79 E CA 1.142 57.496 56.400 -0.076 0.000 0.803 79 E CB 0.269 29.929 29.700 -0.067 0.000 0.750 79 E HN 0.370 nan 8.360 nan 0.000 0.448 80 S N -0.445 115.204 115.700 -0.085 0.000 2.395 80 S HA 0.597 5.068 4.470 0.002 0.000 0.207 80 S C -0.733 173.815 174.600 -0.086 0.000 1.454 80 S CA -0.373 57.782 58.200 -0.074 0.000 1.211 80 S CB 0.356 63.518 63.200 -0.063 0.000 1.093 80 S HN 0.356 nan 8.310 nan 0.000 0.472 81 A N 3.588 126.361 122.820 -0.079 0.000 2.587 81 A HA 0.468 4.789 4.320 0.002 0.000 0.235 81 A C 0.819 178.367 177.584 -0.060 0.000 1.044 81 A CA 0.633 52.626 52.037 -0.074 0.000 0.754 81 A CB -0.285 18.682 19.000 -0.055 0.000 0.968 81 A HN 1.083 nan 8.150 nan 0.000 0.509 82 T N 0.347 114.865 114.554 -0.060 0.000 2.907 82 T HA 0.617 4.968 4.350 0.002 0.000 0.292 82 T C -2.307 172.383 174.700 -0.018 0.000 1.043 82 T CA -1.819 60.255 62.100 -0.044 0.000 1.003 82 T CB 1.912 70.744 68.868 -0.059 0.000 1.084 82 T HN 0.201 nan 8.240 nan 0.000 0.483 83 P HA -0.181 nan 4.420 nan 0.000 0.217 83 P C 1.778 179.086 177.300 0.012 0.000 1.148 83 P CA 1.611 64.713 63.100 0.003 0.000 0.834 83 P CB -0.070 31.629 31.700 -0.002 0.000 0.783 84 S N -1.398 114.304 115.700 0.003 0.000 2.474 84 S HA -0.167 4.304 4.470 0.002 0.000 0.235 84 S C 1.783 176.411 174.600 0.046 0.000 0.997 84 S CA 0.844 59.050 58.200 0.010 0.000 0.949 84 S CB -0.979 62.218 63.200 -0.005 0.000 0.766 84 S HN 0.282 nan 8.310 nan 0.000 0.517 85 Q N 0.992 120.832 119.800 0.066 0.000 2.444 85 Q HA 0.134 4.475 4.340 0.002 0.000 0.206 85 Q C -0.186 175.950 176.000 0.227 0.000 0.948 85 Q CA 0.199 56.114 55.803 0.187 0.000 0.946 85 Q CB 0.007 28.830 28.738 0.143 0.000 1.027 85 Q HN 0.421 nan 8.270 nan 0.000 0.513 86 T N 0.873 115.498 114.554 0.118 0.000 2.829 86 T HA 0.199 4.550 4.350 0.002 0.000 0.293 86 T C -0.137 174.604 174.700 0.068 0.000 0.970 86 T CA 0.228 62.389 62.100 0.102 0.000 1.168 86 T CB 0.519 69.418 68.868 0.052 0.000 0.911 86 T HN 0.137 nan 8.240 nan 0.000 0.535 87 S N 2.520 118.265 115.700 0.075 0.000 2.636 87 S HA 0.414 4.885 4.470 0.002 0.000 0.266 87 S C -1.800 172.745 174.600 -0.092 0.000 1.116 87 S CA -0.813 57.341 58.200 -0.078 0.000 0.893 87 S CB 0.499 63.545 63.200 -0.256 0.000 1.171 87 S HN 0.386 nan 8.310 nan 0.000 0.482 88 V N 2.630 122.413 119.914 -0.218 0.000 2.417 88 V HA 0.573 4.694 4.120 0.002 0.000 0.291 88 V C -1.422 174.435 176.094 -0.396 0.000 1.024 88 V CA -0.366 61.807 62.300 -0.211 0.000 0.861 88 V CB 0.915 32.610 31.823 -0.214 0.000 0.985 88 V HN 0.727 nan 8.190 nan 0.000 0.436 89 Y N 4.193 124.370 120.300 -0.205 0.000 2.360 89 Y HA 0.669 5.220 4.550 0.001 0.000 0.337 89 Y C -0.290 175.583 175.900 -0.045 0.000 1.039 89 Y CA -0.914 57.182 58.100 -0.007 0.000 1.109 89 Y CB 1.431 39.948 38.460 0.094 0.000 1.201 89 Y HN 0.488 nan 8.280 nan 0.000 0.458 90 F N 1.682 121.974 119.950 0.570 0.000 2.508 90 F HA 0.550 5.078 4.527 0.002 0.000 0.325 90 F C -0.080 175.892 175.800 0.286 0.000 1.090 90 F CA -0.865 57.396 58.000 0.435 0.000 0.945 90 F CB 1.370 40.633 39.000 0.438 0.000 1.156 90 F HN 0.473 nan 8.300 nan 0.000 0.463 91 c N 2.823 121.461 118.600 0.064 0.000 2.397 91 c HA 0.964 5.535 4.570 0.002 0.000 0.343 91 c C -0.359 173.619 174.090 -0.187 0.000 1.188 91 c CA -0.146 55.888 56.329 -0.492 0.000 1.992 91 c CB 0.095 42.075 42.510 -0.883 0.000 2.358 91 c HN 0.960 nan 8.230 nan 0.000 0.518 92 A N 3.071 125.761 122.820 -0.216 0.000 2.556 92 A HA 0.824 5.145 4.320 0.002 0.000 0.294 92 A C -0.788 176.800 177.584 0.007 0.000 1.091 92 A CA -0.289 51.554 52.037 -0.322 0.000 0.704 92 A CB 1.715 20.159 19.000 -0.926 0.000 1.300 92 A HN 1.143 nan 8.150 nan 0.000 0.406 93 S N -0.761 114.984 115.700 0.075 0.000 2.648 93 S HA 0.898 5.369 4.470 0.002 0.000 0.305 93 S C -0.236 174.546 174.600 0.304 0.000 1.094 93 S CA 0.127 58.482 58.200 0.259 0.000 0.983 93 S CB 1.778 65.162 63.200 0.308 0.000 1.101 93 S HN 2.198 nan 8.310 nan 0.000 0.514 94 G N -0.416 108.521 108.800 0.229 0.000 2.733 94 G HA2 0.553 4.514 3.960 0.002 0.000 0.297 94 G HA3 0.553 4.514 3.960 0.002 0.000 0.297 94 G C -0.049 174.655 174.900 -0.326 0.000 1.452 94 G CA 0.022 45.083 45.100 -0.066 0.000 0.940 94 G HN 1.273 nan 8.290 nan 0.000 0.547 95 G N -0.415 108.047 108.800 -0.563 0.000 3.159 95 G HA2 0.496 4.457 3.960 0.002 0.000 0.185 95 G HA3 0.496 4.457 3.960 0.002 0.000 0.185 95 G C 0.529 175.336 174.900 -0.156 0.000 1.523 95 G CA 0.888 45.806 45.100 -0.304 0.000 0.752 95 G HN 1.427 nan 8.290 nan 0.000 0.964 96 G N 0.068 108.766 108.800 -0.170 0.000 2.422 96 G HA2 0.532 4.493 3.960 0.002 0.000 0.317 96 G HA3 0.532 4.493 3.960 0.002 0.000 0.317 96 G C 1.240 176.137 174.900 -0.006 0.000 1.210 96 G CA 0.312 45.404 45.100 -0.013 0.000 0.930 96 G HN 1.093 nan 8.290 nan 0.000 0.468 97 G N 2.362 111.151 108.800 -0.018 0.000 3.332 97 G HA2 -0.399 3.562 3.960 0.002 0.000 0.364 97 G HA3 -0.399 3.562 3.960 0.002 0.000 0.364 97 G C 1.221 176.074 174.900 -0.078 0.000 2.093 97 G CA 2.050 47.128 45.100 -0.037 0.000 2.362 97 G HN 1.597 nan 8.290 nan 0.000 0.918 98 T N -0.765 113.724 114.554 -0.109 0.000 2.918 98 T HA 0.651 5.002 4.350 0.002 0.000 0.283 98 T C -0.099 174.410 174.700 -0.318 0.000 1.001 98 T CA -1.019 60.941 62.100 -0.234 0.000 1.041 98 T CB 1.929 70.595 68.868 -0.336 0.000 1.028 98 T HN 0.158 nan 8.240 nan 0.000 0.511 99 L N 2.289 123.301 121.223 -0.351 0.000 2.282 99 L HA 0.354 4.695 4.340 0.002 0.000 0.288 99 L C -0.825 175.830 176.870 -0.358 0.000 1.033 99 L CA -0.758 53.878 54.840 -0.340 0.000 0.807 99 L CB 0.578 42.365 42.059 -0.453 0.000 1.209 99 L HN 0.795 nan 8.230 nan 0.000 0.423 100 Y N 3.319 123.572 120.300 -0.079 0.000 2.504 100 Y HA 0.351 4.902 4.550 0.001 0.000 0.339 100 Y C 0.391 176.263 175.900 -0.046 0.000 0.974 100 Y CA -0.363 57.752 58.100 0.026 0.000 1.232 100 Y CB 0.533 39.043 38.460 0.084 0.000 1.108 100 Y HN 0.349 nan 8.280 nan 0.000 0.509 101 F N 1.106 121.069 119.950 0.022 0.000 2.390 101 F HA 0.514 5.042 4.527 0.002 0.000 0.307 101 F C 1.273 177.116 175.800 0.071 0.000 1.227 101 F CA 0.031 58.033 58.000 0.003 0.000 1.179 101 F CB 0.558 39.462 39.000 -0.160 0.000 1.280 101 F HN 0.488 nan 8.300 nan 0.000 0.548 102 G N -0.729 108.272 108.800 0.334 0.000 2.667 102 G HA2 0.492 4.453 3.960 0.002 0.000 0.310 102 G HA3 0.492 4.453 3.960 0.002 0.000 0.310 102 G C 0.377 175.495 174.900 0.363 0.000 1.259 102 G CA -0.347 44.911 45.100 0.263 0.000 1.019 102 G HN 0.816 nan 8.290 nan 0.000 0.496 103 A N -1.160 121.820 122.820 0.268 0.000 1.917 103 A HA 0.420 4.741 4.320 0.002 0.000 0.219 103 A C 1.624 179.446 177.584 0.396 0.000 1.182 103 A CA 2.374 54.574 52.037 0.272 0.000 0.633 103 A CB -0.991 18.110 19.000 0.167 0.000 0.819 103 A HN 2.647 nan 8.150 nan 0.000 0.448 104 G N -4.172 104.790 108.800 0.271 0.000 2.515 104 G HA2 0.338 4.299 3.960 0.002 0.000 0.686 104 G HA3 0.338 4.299 3.960 0.002 0.000 0.686 104 G C -0.618 174.246 174.900 -0.062 0.000 1.274 104 G CA -0.342 44.675 45.100 -0.138 0.000 0.874 104 G HN 0.810 nan 8.290 nan 0.000 0.631 105 T N 1.357 115.846 114.554 -0.108 0.000 2.928 105 T HA 0.606 4.957 4.350 0.002 0.000 0.296 105 T C 0.052 174.776 174.700 0.041 0.000 1.000 105 T CA -0.756 61.364 62.100 0.032 0.000 0.989 105 T CB 1.337 70.277 68.868 0.121 0.000 1.005 105 T HN 0.653 nan 8.240 nan 0.000 0.442 106 R N 2.284 122.806 120.500 0.038 0.000 2.221 106 R HA 0.572 4.913 4.340 0.002 0.000 0.327 106 R C -0.961 175.384 176.300 0.074 0.000 1.033 106 R CA -0.837 55.293 56.100 0.049 0.000 0.887 106 R CB 1.014 31.332 30.300 0.030 0.000 1.057 106 R HN 0.326 nan 8.270 nan 0.000 0.455 107 L N 1.604 122.901 121.223 0.123 0.000 2.362 107 L HA 0.436 4.777 4.340 0.002 0.000 0.275 107 L C -0.841 176.087 176.870 0.097 0.000 0.998 107 L CA -0.085 54.820 54.840 0.109 0.000 0.820 107 L CB 2.197 44.348 42.059 0.153 0.000 1.270 107 L HN 0.520 nan 8.230 nan 0.000 0.415 108 S N 4.231 119.964 115.700 0.055 0.000 2.605 108 S HA 0.748 5.219 4.470 0.002 0.000 0.308 108 S C -1.226 173.391 174.600 0.028 0.000 1.113 108 S CA -0.540 57.685 58.200 0.042 0.000 1.049 108 S CB 1.226 64.444 63.200 0.029 0.000 1.001 108 S HN 0.474 nan 8.310 nan 0.000 0.480 109 V N 7.250 127.181 119.914 0.028 0.000 2.347 109 V HA 0.408 4.529 4.120 0.002 0.000 0.280 109 V C 0.526 176.624 176.094 0.008 0.000 1.021 109 V CA -0.512 61.796 62.300 0.013 0.000 0.847 109 V CB 0.674 32.504 31.823 0.011 0.000 0.990 109 V HN 0.856 nan 8.190 nan 0.000 0.444 110 L N 2.771 123.995 121.223 0.003 0.000 2.867 110 L HA 0.495 4.836 4.340 0.002 0.000 0.158 110 L C 1.226 178.095 176.870 -0.002 0.000 1.387 110 L CA 0.051 54.892 54.840 0.001 0.000 1.696 110 L CB -0.021 42.039 42.059 0.001 0.000 2.480 110 L HN 0.817 nan 8.230 nan 0.000 0.522 111 S N -0.899 114.799 115.700 -0.003 0.000 3.410 111 S HA -0.255 4.217 4.470 0.002 0.000 0.640 111 S C -0.224 174.373 174.600 -0.005 0.000 2.552 111 S CA 0.173 58.370 58.200 -0.005 0.000 2.728 111 S CB -0.845 62.350 63.200 -0.008 0.000 0.329 111 S HN 0.971 nan 8.310 nan 0.000 1.792 112 S N -0.896 114.800 115.700 -0.006 0.000 3.817 112 S HA 0.171 4.642 4.470 0.002 0.000 0.690 112 S C -0.122 174.476 174.600 -0.004 0.000 0.542 112 S CA 0.505 58.702 58.200 -0.006 0.000 1.437 112 S CB -1.840 61.356 63.200 -0.007 0.000 0.843 112 S HN 1.949 nan 8.310 nan 0.000 0.992 113 A N 0.000 122.818 122.820 -0.004 0.000 2.254 113 A HA 0.000 4.321 4.320 0.002 0.000 0.244 113 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 113 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486