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 3e2h_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScNQTNNHNN MYWYRQDTGH ELRLIYYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QENFSLTLES ATPSQTSVYF cASGGGGXXX DATA SEQUENCE XXXTLYFGAG TRLSVLS 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 0.000 177.644 177.584 0.100 0.000 1.274 2 A CA 0.000 52.099 52.037 0.104 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 A N 0.110 122.997 122.820 0.111 0.000 2.708 3 A HA 0.585 4.906 4.320 0.001 0.000 0.293 3 A C 0.075 177.687 177.584 0.047 0.000 1.303 3 A CA 0.083 52.155 52.037 0.057 0.000 0.949 3 A CB -0.139 18.876 19.000 0.026 0.000 1.121 3 A HN 0.722 nan 8.150 nan 0.000 0.542 4 V N 2.012 121.969 119.914 0.073 0.000 2.347 4 V HA 0.425 4.546 4.120 0.001 0.000 0.280 4 V C 0.147 176.283 176.094 0.070 0.000 1.021 4 V CA -0.163 62.173 62.300 0.061 0.000 0.847 4 V CB 1.080 32.948 31.823 0.075 0.000 0.990 4 V HN 0.549 nan 8.190 nan 0.000 0.444 5 T N 2.966 117.557 114.554 0.062 0.000 2.855 5 T HA 0.737 5.087 4.350 0.001 0.000 0.281 5 T C -0.674 174.077 174.700 0.085 0.000 1.007 5 T CA -0.873 61.271 62.100 0.074 0.000 1.009 5 T CB 1.917 70.823 68.868 0.063 0.000 0.983 5 T HN 0.591 nan 8.240 nan 0.000 0.455 6 Q N 1.156 121.019 119.800 0.105 0.000 2.353 6 Q HA 0.665 5.006 4.340 0.001 0.000 0.268 6 Q C -0.889 175.187 176.000 0.126 0.000 1.045 6 Q CA -0.962 54.925 55.803 0.140 0.000 0.811 6 Q CB 2.311 31.153 28.738 0.172 0.000 1.305 6 Q HN 0.919 nan 8.270 nan 0.000 0.447 7 S N 0.984 116.763 115.700 0.132 0.000 2.547 7 S HA 0.737 5.208 4.470 0.001 0.000 0.281 7 S C -2.704 171.947 174.600 0.086 0.000 1.118 7 S CA -1.404 56.852 58.200 0.095 0.000 0.947 7 S CB 1.840 65.085 63.200 0.074 0.000 1.053 7 S HN 0.368 nan 8.310 nan 0.000 0.482 8 P HA 0.407 nan 4.420 nan 0.000 0.278 8 P C 0.427 177.764 177.300 0.062 0.000 1.258 8 P CA -0.613 62.519 63.100 0.053 0.000 0.811 8 P CB 1.138 32.859 31.700 0.036 0.000 1.063 9 R N 1.481 122.014 120.500 0.054 0.000 2.105 9 R HA -0.027 4.313 4.340 0.001 0.000 0.239 9 R C 0.199 176.526 176.300 0.045 0.000 1.135 9 R CA 1.598 57.731 56.100 0.054 0.000 0.967 9 R CB -0.306 30.022 30.300 0.046 0.000 0.861 9 R HN 0.512 nan 8.270 nan 0.000 0.442 10 N N -0.138 118.585 118.700 0.038 0.000 2.287 10 N HA 0.207 4.948 4.740 0.001 0.000 0.289 10 N C -1.741 173.786 175.510 0.028 0.000 1.066 10 N CA -0.698 52.371 53.050 0.032 0.000 0.841 10 N CB 2.177 40.678 38.487 0.023 0.000 1.599 10 N HN -0.079 nan 8.380 nan 0.000 0.476 11 K N 0.483 120.901 120.400 0.030 0.000 2.426 11 K HA 0.584 4.904 4.320 0.001 0.000 0.251 11 K C -1.589 175.021 176.600 0.016 0.000 0.941 11 K CA -0.614 55.684 56.287 0.019 0.000 0.808 11 K CB 1.594 34.100 32.500 0.011 0.000 1.265 11 K HN 0.242 nan 8.250 nan 0.000 0.432 12 V N 2.682 122.600 119.914 0.007 0.000 2.350 12 V HA 0.747 4.867 4.120 0.001 0.000 0.285 12 V C -0.314 175.778 176.094 -0.004 0.000 1.014 12 V CA -0.996 61.307 62.300 0.004 0.000 0.831 12 V CB 0.831 32.656 31.823 0.003 0.000 1.000 12 V HN 0.855 nan 8.190 nan 0.000 0.433 13 A N 4.478 127.295 122.820 -0.005 0.000 2.312 13 A HA 0.908 5.229 4.320 0.001 0.000 0.328 13 A C -0.137 177.439 177.584 -0.014 0.000 1.158 13 A CA -0.556 51.471 52.037 -0.017 0.000 0.821 13 A CB 1.724 20.709 19.000 -0.025 0.000 1.170 13 A HN 1.506 nan 8.150 nan 0.000 0.490 14 V N 0.365 120.266 119.914 -0.021 0.000 2.630 14 V HA 0.687 4.808 4.120 0.001 0.000 0.305 14 V C 0.274 176.354 176.094 -0.023 0.000 1.046 14 V CA -0.463 61.827 62.300 -0.018 0.000 0.934 14 V CB 0.997 32.810 31.823 -0.017 0.000 1.003 14 V HN 0.873 nan 8.190 nan 0.000 0.451 15 T N 3.944 118.486 114.554 -0.019 0.000 2.946 15 T HA 0.403 4.754 4.350 0.001 0.000 0.312 15 T C 1.445 176.128 174.700 -0.028 0.000 1.066 15 T CA 1.386 63.473 62.100 -0.023 0.000 1.138 15 T CB 0.331 69.189 68.868 -0.017 0.000 1.014 15 T HN 2.107 nan 8.240 nan 0.000 0.544 16 G N 2.103 110.881 108.800 -0.036 0.000 2.550 16 G HA2 -0.305 3.656 3.960 0.001 0.000 0.233 16 G HA3 -0.305 3.656 3.960 0.001 0.000 0.233 16 G C 0.238 175.110 174.900 -0.047 0.000 1.170 16 G CA 0.427 45.504 45.100 -0.039 0.000 0.693 16 G HN 0.912 nan 8.290 nan 0.000 0.512 17 E N 1.365 121.538 120.200 -0.045 0.000 2.521 17 E HA 0.175 4.525 4.350 0.001 0.000 0.270 17 E C 0.172 176.731 176.600 -0.068 0.000 1.082 17 E CA 0.569 56.940 56.400 -0.049 0.000 0.997 17 E CB 0.195 29.869 29.700 -0.044 0.000 0.990 17 E HN 0.441 nan 8.360 nan 0.000 0.458 18 K N 3.136 123.494 120.400 -0.069 0.000 2.367 18 K HA 0.292 4.613 4.320 0.001 0.000 0.263 18 K C -1.473 175.071 176.600 -0.094 0.000 1.000 18 K CA -0.646 55.588 56.287 -0.089 0.000 0.891 18 K CB 1.091 33.545 32.500 -0.076 0.000 1.117 18 K HN 0.232 nan 8.250 nan 0.000 0.443 19 V N 3.038 122.879 119.914 -0.123 0.000 2.547 19 V HA 0.391 4.512 4.120 0.001 0.000 0.299 19 V C -0.313 175.680 176.094 -0.167 0.000 1.040 19 V CA -0.707 61.516 62.300 -0.128 0.000 0.913 19 V CB 1.865 33.609 31.823 -0.132 0.000 0.992 19 V HN 0.794 nan 8.190 nan 0.000 0.449 20 T N 5.522 119.989 114.554 -0.146 0.000 2.912 20 T HA 0.519 4.870 4.350 0.001 0.000 0.326 20 T C -0.343 174.256 174.700 -0.169 0.000 1.080 20 T CA -0.353 61.646 62.100 -0.169 0.000 1.000 20 T CB 0.404 69.207 68.868 -0.109 0.000 1.008 20 T HN 0.361 nan 8.240 nan 0.000 0.473 21 L N 3.288 124.340 121.223 -0.285 0.000 2.380 21 L HA 0.453 4.794 4.340 0.001 0.000 0.273 21 L C 0.933 177.751 176.870 -0.087 0.000 1.138 21 L CA -0.434 54.269 54.840 -0.230 0.000 0.832 21 L CB 0.507 42.281 42.059 -0.475 0.000 1.124 21 L HN 0.647 nan 8.230 nan 0.000 0.454 22 S N 1.692 117.460 115.700 0.112 0.000 2.638 22 S HA 0.667 5.138 4.470 0.001 0.000 0.298 22 S C -0.643 174.175 174.600 0.363 0.000 1.111 22 S CA -0.861 57.472 58.200 0.222 0.000 1.027 22 S CB 2.129 65.407 63.200 0.130 0.000 1.064 22 S HN 0.679 nan 8.310 nan 0.000 0.525 23 c N 1.457 120.265 118.600 0.347 0.000 2.797 23 c HA 0.823 5.393 4.570 0.001 0.000 0.306 23 c C -1.263 172.921 174.090 0.158 0.000 1.207 23 c CA -0.401 56.066 56.329 0.231 0.000 1.507 23 c CB 1.144 43.735 42.510 0.135 0.000 2.028 23 c HN 1.104 nan 8.230 nan 0.000 0.475 24 N N 2.343 121.102 118.700 0.097 0.000 2.478 24 N HA 0.544 5.285 4.740 0.001 0.000 0.291 24 N C -1.120 174.416 175.510 0.043 0.000 1.090 24 N CA -0.207 52.886 53.050 0.072 0.000 0.911 24 N CB 1.410 39.936 38.487 0.065 0.000 1.546 24 N HN 0.807 nan 8.380 nan 0.000 0.500 25 Q N 0.803 120.618 119.800 0.027 0.000 2.297 25 Q HA 0.673 5.014 4.340 0.001 0.000 0.269 25 Q C -0.650 175.332 176.000 -0.029 0.000 1.051 25 Q CA -0.617 55.183 55.803 -0.005 0.000 0.869 25 Q CB 1.668 30.395 28.738 -0.018 0.000 1.346 25 Q HN 0.364 nan 8.270 nan 0.000 0.457 26 T N -0.605 113.912 114.554 -0.062 0.000 3.144 26 T HA 0.230 4.581 4.350 0.001 0.000 0.290 26 T C 0.143 174.759 174.700 -0.139 0.000 0.966 26 T CA -0.173 61.886 62.100 -0.069 0.000 0.907 26 T CB -0.228 68.618 68.868 -0.037 0.000 1.152 26 T HN 0.689 nan 8.240 nan 0.000 0.532 27 N N 2.401 120.944 118.700 -0.262 0.000 2.521 27 N HA 0.009 4.750 4.740 0.001 0.000 0.188 27 N C 0.538 175.773 175.510 -0.459 0.000 1.146 27 N CA -0.197 52.531 53.050 -0.537 0.000 0.893 27 N CB -0.108 37.682 38.487 -1.162 0.000 0.975 27 N HN 0.236 nan 8.380 nan 0.000 0.451 28 N N 1.076 119.651 118.700 -0.209 0.000 2.710 28 N HA -0.243 4.498 4.740 0.001 0.000 0.249 28 N C -1.111 174.399 175.510 -0.000 0.000 1.059 28 N CA 0.677 53.676 53.050 -0.085 0.000 0.720 28 N CB -1.597 36.856 38.487 -0.057 0.000 0.983 28 N HN 0.506 nan 8.380 nan 0.000 0.544 29 H N -0.851 118.171 119.070 -0.081 0.000 2.505 29 H HA 0.232 4.789 4.556 0.001 0.000 0.351 29 H C 1.044 176.330 175.328 -0.071 0.000 1.151 29 H CA -0.338 55.657 56.048 -0.089 0.000 1.339 29 H CB 0.852 30.543 29.762 -0.119 0.000 1.483 29 H HN 0.351 nan 8.280 nan 0.000 0.558 30 N N 0.886 119.621 118.700 0.058 0.000 2.368 30 N HA -0.055 4.686 4.740 0.001 0.000 0.178 30 N C -0.389 175.093 175.510 -0.047 0.000 1.021 30 N CA 0.087 53.138 53.050 0.002 0.000 0.875 30 N CB 0.350 38.843 38.487 0.010 0.000 1.020 30 N HN 0.466 nan 8.380 nan 0.000 0.433 31 N N 1.542 120.202 118.700 -0.067 0.000 2.419 31 N HA 0.254 4.995 4.740 0.001 0.000 0.264 31 N C -0.802 174.456 175.510 -0.420 0.000 1.031 31 N CA 0.449 53.370 53.050 -0.215 0.000 0.951 31 N CB 1.431 39.869 38.487 -0.082 0.000 1.101 31 N HN 0.124 nan 8.380 nan 0.000 0.488 32 M N 2.015 121.283 119.600 -0.554 0.000 2.591 32 M HA 0.483 4.963 4.480 0.001 0.000 0.306 32 M C -1.257 174.796 176.300 -0.411 0.000 1.190 32 M CA -0.748 54.353 55.300 -0.331 0.000 0.889 32 M CB 1.793 34.446 32.600 0.089 0.000 1.728 32 M HN 0.386 nan 8.290 nan 0.000 0.458 33 Y N -1.259 119.174 120.300 0.222 0.000 2.644 33 Y HA 0.545 5.096 4.550 0.001 0.000 0.338 33 Y C -1.533 174.284 175.900 -0.138 0.000 1.119 33 Y CA -1.187 57.025 58.100 0.188 0.000 1.060 33 Y CB 1.330 39.888 38.460 0.163 0.000 1.294 33 Y HN 0.652 nan 8.280 nan 0.000 0.472 34 W N 1.441 122.850 121.300 0.181 0.000 2.591 34 W HA 0.557 5.218 4.660 0.001 0.000 0.311 34 W C -1.701 174.891 176.519 0.121 0.000 1.003 34 W CA -0.472 56.934 57.345 0.101 0.000 1.332 34 W CB 0.933 30.314 29.460 -0.130 0.000 1.272 34 W HN 0.340 nan 8.180 nan 0.000 0.412 35 Y N 2.316 122.907 120.300 0.486 0.000 2.419 35 Y HA 0.579 5.129 4.550 0.001 0.000 0.328 35 Y C 0.571 176.708 175.900 0.395 0.000 1.162 35 Y CA -1.188 57.147 58.100 0.392 0.000 1.174 35 Y CB 1.499 40.196 38.460 0.396 0.000 1.228 35 Y HN 0.291 nan 8.280 nan 0.000 0.473 36 R N 1.518 122.237 120.500 0.366 0.000 2.534 36 R HA 0.531 4.872 4.340 0.001 0.000 0.301 36 R C -1.393 174.951 176.300 0.072 0.000 0.961 36 R CA -1.010 55.137 56.100 0.079 0.000 0.871 36 R CB 1.667 31.925 30.300 -0.069 0.000 1.170 36 R HN 0.712 nan 8.270 nan 0.000 0.446 37 Q N 3.475 123.272 119.800 -0.005 0.000 2.401 37 Q HA 0.144 4.485 4.340 0.001 0.000 0.260 37 Q C -0.635 175.324 176.000 -0.068 0.000 1.034 37 Q CA -0.616 55.217 55.803 0.050 0.000 0.737 37 Q CB 1.263 30.138 28.738 0.229 0.000 1.227 37 Q HN 0.748 nan 8.270 nan 0.000 0.488 38 D N 1.607 121.971 120.400 -0.060 0.000 1.706 38 D HA -0.107 4.534 4.640 0.001 0.000 0.299 38 D C 0.359 176.580 176.300 -0.131 0.000 1.173 38 D CA 1.534 55.484 54.000 -0.083 0.000 1.020 38 D CB -0.099 40.692 40.800 -0.016 0.000 1.690 38 D HN 0.627 nan 8.370 nan 0.000 0.585 39 T N -0.901 113.531 114.554 -0.204 0.000 4.098 39 T HA 0.456 4.806 4.350 0.001 0.000 0.291 39 T C 1.086 175.371 174.700 -0.692 0.000 1.440 39 T CA -0.046 61.819 62.100 -0.392 0.000 1.164 39 T CB -0.068 68.575 68.868 -0.375 0.000 1.313 39 T HN 0.496 nan 8.240 nan 0.000 0.951 40 G N 1.635 110.242 108.800 -0.323 0.000 2.402 40 G HA2 -0.286 3.674 3.960 0.001 0.000 0.300 40 G HA3 -0.286 3.674 3.960 0.001 0.000 0.300 40 G C 0.132 174.931 174.900 -0.168 0.000 0.987 40 G CA 1.019 45.992 45.100 -0.210 0.000 0.881 40 G HN 0.847 nan 8.290 nan 0.000 0.512 41 H N -1.104 117.961 119.070 -0.008 0.000 3.591 41 H HA 0.525 5.082 4.556 0.001 0.000 0.197 41 H C 0.578 175.890 175.328 -0.027 0.000 1.601 41 H CA -0.587 55.449 56.048 -0.019 0.000 1.631 41 H CB 0.428 30.184 29.762 -0.011 0.000 0.864 41 H HN 0.173 nan 8.280 nan 0.000 0.846 42 E N 1.341 121.635 120.200 0.156 0.000 2.384 42 E HA 0.050 4.401 4.350 0.001 0.000 0.266 42 E C -1.176 175.470 176.600 0.076 0.000 1.012 42 E CA -0.350 56.088 56.400 0.063 0.000 0.901 42 E CB 0.490 30.219 29.700 0.048 0.000 0.967 42 E HN 0.155 nan 8.360 nan 0.000 0.435 43 L N 4.664 125.918 121.223 0.052 0.000 2.326 43 L HA 0.415 4.755 4.340 0.001 0.000 0.278 43 L C 0.544 177.576 176.870 0.270 0.000 1.092 43 L CA 0.066 54.995 54.840 0.150 0.000 0.810 43 L CB 0.906 43.001 42.059 0.059 0.000 1.153 43 L HN 0.390 nan 8.230 nan 0.000 0.439 44 R N 1.736 122.411 120.500 0.292 0.000 2.670 44 R HA 0.562 4.903 4.340 0.001 0.000 0.289 44 R C -1.164 175.200 176.300 0.106 0.000 0.965 44 R CA -1.231 55.000 56.100 0.218 0.000 0.899 44 R CB 2.041 32.398 30.300 0.096 0.000 1.173 44 R HN 0.351 nan 8.270 nan 0.000 0.456 45 L N 3.923 125.050 121.223 -0.160 0.000 2.410 45 L HA 0.168 4.509 4.340 0.001 0.000 0.273 45 L C 0.345 177.085 176.870 -0.216 0.000 1.152 45 L CA 0.795 55.327 54.840 -0.514 0.000 0.855 45 L CB 0.478 42.158 42.059 -0.630 0.000 1.129 45 L HN 0.737 nan 8.230 nan 0.000 0.463 46 I N 4.052 124.525 120.570 -0.162 0.000 3.136 46 I HA 0.131 4.301 4.170 0.001 0.000 0.262 46 I C -0.505 175.512 176.117 -0.166 0.000 1.132 46 I CA -0.012 61.160 61.300 -0.213 0.000 1.450 46 I CB 0.201 37.990 38.000 -0.351 0.000 1.315 46 I HN 0.424 nan 8.210 nan 0.000 0.460 47 Y N -0.054 120.285 120.300 0.065 0.000 2.581 47 Y HA 0.486 5.037 4.550 0.002 0.000 0.337 47 Y C -1.175 174.985 175.900 0.434 0.000 1.108 47 Y CA -1.515 56.705 58.100 0.201 0.000 1.033 47 Y CB 1.971 40.504 38.460 0.121 0.000 1.318 47 Y HN 0.093 nan 8.280 nan 0.000 0.459 48 Y N -0.935 119.681 120.300 0.527 0.000 2.641 48 Y HA 0.720 5.270 4.550 0.001 0.000 0.333 48 Y C -1.524 174.458 175.900 0.136 0.000 1.174 48 Y CA -1.303 57.059 58.100 0.438 0.000 1.057 48 Y CB 1.463 40.044 38.460 0.201 0.000 1.322 48 Y HN 0.445 nan 8.280 nan 0.000 0.457 49 S N 1.168 116.776 115.700 -0.154 0.000 2.521 49 S HA 0.453 4.924 4.470 0.001 0.000 0.295 49 S C -0.590 173.814 174.600 -0.326 0.000 1.098 49 S CA -0.502 57.423 58.200 -0.458 0.000 0.999 49 S CB 0.576 63.334 63.200 -0.738 0.000 1.034 49 S HN 0.672 nan 8.310 nan 0.000 0.483 50 Y N 3.378 123.591 120.300 -0.145 0.000 2.373 50 Y HA 0.311 4.862 4.550 0.001 0.000 0.293 50 Y C 1.644 177.481 175.900 -0.105 0.000 1.129 50 Y CA 1.005 59.067 58.100 -0.063 0.000 1.226 50 Y CB -0.023 38.422 38.460 -0.025 0.000 1.000 50 Y HN 0.841 nan 8.280 nan 0.000 0.549 51 G N -1.960 106.840 108.800 0.001 0.000 2.506 51 G HA2 0.513 4.473 3.960 0.001 0.000 0.292 51 G HA3 0.513 4.473 3.960 0.001 0.000 0.292 51 G C -1.469 173.361 174.900 -0.116 0.000 1.425 51 G CA -0.616 44.452 45.100 -0.054 0.000 0.788 51 G HN 0.145 nan 8.290 nan 0.000 0.490 52 A N -0.655 122.103 122.820 -0.102 0.000 2.553 52 A HA 0.522 4.843 4.320 0.001 0.000 0.258 52 A C 1.593 179.121 177.584 -0.093 0.000 1.069 52 A CA 1.733 53.704 52.037 -0.109 0.000 0.767 52 A CB -0.710 18.248 19.000 -0.071 0.000 0.997 52 A HN 2.805 nan 8.150 nan 0.000 0.512 53 G N 1.166 109.895 108.800 -0.117 0.000 2.179 53 G HA2 -0.111 3.850 3.960 0.001 0.000 0.220 53 G HA3 -0.111 3.850 3.960 0.001 0.000 0.220 53 G C 0.432 175.280 174.900 -0.086 0.000 0.990 53 G CA 0.408 45.456 45.100 -0.087 0.000 0.646 53 G HN 1.675 nan 8.290 nan 0.000 0.517 54 S N -0.106 115.523 115.700 -0.118 0.000 2.565 54 S HA 0.800 5.271 4.470 0.001 0.000 0.290 54 S C -0.266 174.226 174.600 -0.179 0.000 1.150 54 S CA 0.634 58.775 58.200 -0.097 0.000 1.058 54 S CB 1.726 64.909 63.200 -0.027 0.000 1.032 54 S HN 0.646 nan 8.310 nan 0.000 0.510 55 T N 4.349 118.823 114.554 -0.133 0.000 3.170 55 T HA 0.372 4.722 4.350 0.001 0.000 0.315 55 T C -1.802 172.856 174.700 -0.070 0.000 0.967 55 T CA -0.764 61.265 62.100 -0.119 0.000 1.024 55 T CB 1.146 69.955 68.868 -0.098 0.000 1.018 55 T HN 0.567 nan 8.240 nan 0.000 0.449 56 E N 2.454 122.530 120.200 -0.207 0.000 2.199 56 E HA 0.341 4.691 4.350 0.001 0.000 0.265 56 E C -0.450 176.093 176.600 -0.094 0.000 0.882 56 E CA -0.838 55.369 56.400 -0.322 0.000 0.759 56 E CB 2.070 31.143 29.700 -1.044 0.000 1.148 56 E HN 0.455 nan 8.360 nan 0.000 0.412 57 K N 1.122 121.495 120.400 -0.045 0.000 2.401 57 K HA 0.239 4.560 4.320 0.001 0.000 0.278 57 K C 0.895 177.444 176.600 -0.084 0.000 1.018 57 K CA 0.106 56.190 56.287 -0.338 0.000 0.981 57 K CB 0.775 33.104 32.500 -0.284 0.000 0.933 57 K HN 0.613 nan 8.250 nan 0.000 0.477 58 G N 1.870 110.581 108.800 -0.149 0.000 3.086 58 G HA2 -0.055 3.906 3.960 0.001 0.000 0.159 58 G HA3 -0.055 3.906 3.960 0.001 0.000 0.159 58 G C -0.142 174.723 174.900 -0.058 0.000 1.654 58 G CA -0.078 45.020 45.100 -0.002 0.000 1.078 58 G HN 0.658 nan 8.290 nan 0.000 0.558 59 D N -0.434 119.921 120.400 -0.075 0.000 2.349 59 D HA 0.178 4.818 4.640 0.001 0.000 0.214 59 D C 0.476 176.744 176.300 -0.053 0.000 1.063 59 D CA 0.310 54.282 54.000 -0.047 0.000 0.847 59 D CB 0.282 41.067 40.800 -0.026 0.000 0.933 59 D HN 0.333 nan 8.370 nan 0.000 0.513 60 I N -3.239 117.273 120.570 -0.097 0.000 2.850 60 I HA 0.235 4.406 4.170 0.001 0.000 0.282 60 I C -2.589 173.444 176.117 -0.141 0.000 1.629 60 I CA -1.247 60.009 61.300 -0.074 0.000 0.792 60 I CB 1.558 39.538 38.000 -0.033 0.000 1.776 60 I HN -0.287 nan 8.210 nan 0.000 0.578 61 P HA 0.085 nan 4.420 nan 0.000 0.245 61 P C -0.177 177.204 177.300 0.136 0.000 1.203 61 P CA 0.257 63.221 63.100 -0.226 0.000 0.792 61 P CB 0.077 31.428 31.700 -0.582 0.000 0.997 62 D N 1.469 121.942 120.400 0.122 0.000 2.662 62 D HA 0.292 4.932 4.640 0.001 0.000 0.233 62 D C 1.377 177.810 176.300 0.221 0.000 1.129 62 D CA 1.864 55.953 54.000 0.148 0.000 0.851 62 D CB -0.520 40.337 40.800 0.095 0.000 1.152 62 D HN 0.306 nan 8.370 nan 0.000 0.507 66 K N 1.621 122.151 120.400 0.216 0.000 2.444 66 K HA 0.987 5.307 4.320 0.001 0.000 0.252 66 K C -1.625 174.795 176.600 -0.301 0.000 0.993 66 K CA -0.685 55.588 56.287 -0.024 0.000 0.847 66 K CB 2.382 34.853 32.500 -0.049 0.000 1.340 66 K HN 0.819 nan 8.250 nan 0.000 0.446 67 A N 0.554 123.068 122.820 -0.511 0.000 2.594 67 A HA 0.650 4.971 4.320 0.001 0.000 0.291 67 A C -1.575 175.931 177.584 -0.131 0.000 1.105 67 A CA -0.596 51.221 52.037 -0.366 0.000 0.694 67 A CB 1.906 20.538 19.000 -0.613 0.000 1.291 67 A HN 0.513 nan 8.150 nan 0.000 0.410 68 S N -0.690 115.068 115.700 0.098 0.000 2.546 68 S HA 0.658 5.129 4.470 0.001 0.000 0.272 68 S C -1.131 173.512 174.600 0.071 0.000 1.140 68 S CA -0.476 57.750 58.200 0.045 0.000 0.920 68 S CB 1.504 64.715 63.200 0.019 0.000 1.083 68 S HN 1.016 nan 8.310 nan 0.000 0.476 69 R N 4.718 125.147 120.500 -0.119 0.000 2.748 69 R HA 0.442 4.783 4.340 0.001 0.000 0.283 69 R C -1.916 174.310 176.300 -0.124 0.000 1.507 69 R CA -1.960 53.998 56.100 -0.237 0.000 1.666 69 R CB 0.536 30.546 30.300 -0.483 0.000 1.237 69 R HN 0.483 nan 8.270 nan 0.000 0.633 70 P HA -0.096 nan 4.420 nan 0.000 0.220 70 P C -0.266 177.013 177.300 -0.034 0.000 1.148 70 P CA 0.901 63.982 63.100 -0.032 0.000 0.803 70 P CB 0.432 32.129 31.700 -0.004 0.000 0.782 71 S N -2.652 113.025 115.700 -0.037 0.000 2.776 71 S HA 0.296 4.767 4.470 0.001 0.000 0.292 71 S C 1.017 175.589 174.600 -0.047 0.000 1.187 71 S CA -0.478 57.702 58.200 -0.033 0.000 0.834 71 S CB 1.582 64.776 63.200 -0.010 0.000 1.199 71 S HN -0.120 nan 8.310 nan 0.000 0.514 72 Q N 1.207 120.986 119.800 -0.035 0.000 2.030 72 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 72 Q C 1.673 177.656 176.000 -0.028 0.000 0.986 72 Q CA 2.766 58.547 55.803 -0.036 0.000 0.843 72 Q CB -0.298 28.426 28.738 -0.024 0.000 0.904 72 Q HN 0.810 nan 8.270 nan 0.000 0.420 73 E N -0.689 119.507 120.200 -0.007 0.000 2.389 73 E HA 0.035 4.385 4.350 0.001 0.000 0.199 73 E C -0.323 176.312 176.600 0.059 0.000 0.978 73 E CA 0.143 56.552 56.400 0.015 0.000 0.912 73 E CB -0.248 29.458 29.700 0.010 0.000 0.907 73 E HN 0.458 nan 8.360 nan 0.000 0.494 74 N N 0.994 119.733 118.700 0.064 0.000 2.414 74 N HA 0.210 4.951 4.740 0.001 0.000 0.256 74 N C -1.555 174.078 175.510 0.205 0.000 1.029 74 N CA -0.373 52.752 53.050 0.124 0.000 0.948 74 N CB 0.569 39.109 38.487 0.088 0.000 1.102 74 N HN -0.051 nan 8.380 nan 0.000 0.496 75 F N 2.478 122.497 119.950 0.115 0.000 2.507 75 F HA 0.369 4.896 4.527 0.001 0.000 0.328 75 F C -0.438 175.577 175.800 0.359 0.000 1.136 75 F CA -1.742 56.376 58.000 0.196 0.000 0.930 75 F CB 1.226 40.329 39.000 0.172 0.000 1.166 75 F HN 0.310 nan 8.300 nan 0.000 0.436 76 S N 7.035 123.106 115.700 0.618 0.000 2.478 76 S HA 0.709 5.180 4.470 0.001 0.000 0.312 76 S C -1.432 173.106 174.600 -0.105 0.000 1.094 76 S CA -0.705 57.622 58.200 0.211 0.000 1.081 76 S CB 1.633 64.896 63.200 0.104 0.000 1.007 76 S HN 0.612 nan 8.310 nan 0.000 0.475 77 L N 3.662 124.535 121.223 -0.584 0.000 2.282 77 L HA 0.674 5.015 4.340 0.001 0.000 0.288 77 L C -0.377 176.190 176.870 -0.505 0.000 1.033 77 L CA 0.382 54.706 54.840 -0.860 0.000 0.807 77 L CB 1.503 42.426 42.059 -1.893 0.000 1.209 77 L HN 0.901 nan 8.230 nan 0.000 0.423 78 T N 5.760 120.138 114.554 -0.293 0.000 2.829 78 T HA 0.544 4.894 4.350 0.001 0.000 0.280 78 T C -0.749 173.823 174.700 -0.213 0.000 0.999 78 T CA -0.355 61.612 62.100 -0.221 0.000 0.983 78 T CB 1.243 70.021 68.868 -0.151 0.000 0.968 78 T HN 0.264 nan 8.240 nan 0.000 0.446 79 L N 3.676 124.734 121.223 -0.275 0.000 2.272 79 L HA 0.387 4.728 4.340 0.001 0.000 0.284 79 L C 1.472 178.192 176.870 -0.249 0.000 1.045 79 L CA -0.151 54.467 54.840 -0.370 0.000 0.842 79 L CB 0.889 42.731 42.059 -0.362 0.000 1.224 79 L HN 0.612 nan 8.230 nan 0.000 0.430 80 E N 1.311 121.377 120.200 -0.224 0.000 2.068 80 E HA -0.191 4.160 4.350 0.001 0.000 0.207 80 E C 0.444 176.969 176.600 -0.124 0.000 1.032 80 E CA 1.531 57.849 56.400 -0.138 0.000 0.839 80 E CB 0.142 29.780 29.700 -0.105 0.000 0.758 80 E HN 0.405 nan 8.360 nan 0.000 0.457 81 S N -1.211 114.405 115.700 -0.139 0.000 2.673 81 S HA 0.617 5.087 4.470 0.001 0.000 0.256 81 S C -0.986 173.547 174.600 -0.112 0.000 1.141 81 S CA -0.224 57.914 58.200 -0.104 0.000 1.109 81 S CB 0.462 63.618 63.200 -0.073 0.000 1.101 81 S HN 0.397 nan 8.310 nan 0.000 0.471 82 A N 3.694 126.449 122.820 -0.107 0.000 2.584 82 A HA 0.497 4.818 4.320 0.001 0.000 0.239 82 A C 0.813 178.363 177.584 -0.056 0.000 1.043 82 A CA 0.836 52.819 52.037 -0.089 0.000 0.756 82 A CB -0.342 18.617 19.000 -0.068 0.000 0.963 82 A HN 1.267 nan 8.150 nan 0.000 0.511 83 T N 0.218 114.747 114.554 -0.042 0.000 2.896 83 T HA 0.655 5.006 4.350 0.001 0.000 0.297 83 T C -2.331 172.369 174.700 -0.000 0.000 1.108 83 T CA -1.562 60.526 62.100 -0.020 0.000 1.004 83 T CB 1.795 70.652 68.868 -0.019 0.000 1.159 83 T HN 0.191 nan 8.240 nan 0.000 0.499 84 P HA -0.173 nan 4.420 nan 0.000 0.214 84 P C 1.777 179.092 177.300 0.025 0.000 1.169 84 P CA 2.081 65.189 63.100 0.013 0.000 0.908 84 P CB -0.198 31.508 31.700 0.010 0.000 0.791 85 S N -1.052 114.664 115.700 0.027 0.000 2.528 85 S HA -0.211 4.260 4.470 0.001 0.000 0.244 85 S C 1.710 176.350 174.600 0.067 0.000 0.982 85 S CA 0.885 59.110 58.200 0.040 0.000 0.953 85 S CB -1.027 62.195 63.200 0.038 0.000 0.754 85 S HN 0.305 nan 8.310 nan 0.000 0.529 86 Q N 0.993 120.837 119.800 0.073 0.000 2.204 86 Q HA 0.186 4.526 4.340 0.001 0.000 0.209 86 Q C -0.083 176.029 176.000 0.186 0.000 0.861 86 Q CA -0.102 55.783 55.803 0.136 0.000 0.971 86 Q CB 0.355 29.122 28.738 0.047 0.000 1.095 86 Q HN 0.407 nan 8.270 nan 0.000 0.486 87 T N -0.037 114.578 114.554 0.103 0.000 2.837 87 T HA 0.566 4.917 4.350 0.001 0.000 0.285 87 T C -0.619 174.074 174.700 -0.013 0.000 0.984 87 T CA 0.396 62.546 62.100 0.084 0.000 1.049 87 T CB 1.085 69.979 68.868 0.044 0.000 0.947 87 T HN 0.464 nan 8.240 nan 0.000 0.472 88 S N 2.308 117.947 115.700 -0.101 0.000 2.627 88 S HA 0.348 4.819 4.470 0.001 0.000 0.270 88 S C -1.522 172.865 174.600 -0.355 0.000 1.147 88 S CA -0.873 57.176 58.200 -0.251 0.000 0.944 88 S CB 0.192 63.203 63.200 -0.316 0.000 1.201 88 S HN 0.644 nan 8.310 nan 0.000 0.479 89 V N 1.911 121.598 119.914 -0.377 0.000 2.333 89 V HA 0.493 4.614 4.120 0.001 0.000 0.274 89 V C -1.236 174.518 176.094 -0.566 0.000 1.028 89 V CA -0.386 61.681 62.300 -0.389 0.000 0.851 89 V CB -0.374 31.243 31.823 -0.343 0.000 1.000 89 V HN 0.707 nan 8.190 nan 0.000 0.456 90 Y N 4.302 124.475 120.300 -0.212 0.000 2.308 90 Y HA 0.610 5.161 4.550 0.001 0.000 0.329 90 Y C -0.118 175.703 175.900 -0.131 0.000 1.111 90 Y CA -0.466 57.627 58.100 -0.010 0.000 1.179 90 Y CB 1.054 39.636 38.460 0.203 0.000 1.201 90 Y HN 0.513 nan 8.280 nan 0.000 0.483 91 F N 2.011 122.260 119.950 0.499 0.000 2.482 91 F HA 0.448 4.976 4.527 0.001 0.000 0.331 91 F C -0.305 175.601 175.800 0.178 0.000 1.115 91 F CA -0.922 57.284 58.000 0.342 0.000 0.955 91 F CB 1.296 40.486 39.000 0.317 0.000 1.136 91 F HN 0.428 nan 8.300 nan 0.000 0.452 92 c N 4.380 122.953 118.600 -0.045 0.000 2.264 92 c HA 0.908 5.478 4.570 0.001 0.000 0.324 92 c C -0.033 173.949 174.090 -0.179 0.000 1.267 92 c CA -0.211 55.735 56.329 -0.638 0.000 1.618 92 c CB -1.276 40.507 42.510 -1.211 0.000 2.278 92 c HN 0.893 nan 8.230 nan 0.000 0.499 93 A N 4.881 127.628 122.820 -0.121 0.000 2.350 93 A HA 0.963 5.284 4.320 0.001 0.000 0.318 93 A C -0.119 177.514 177.584 0.082 0.000 1.132 93 A CA -0.155 51.780 52.037 -0.170 0.000 0.811 93 A CB 1.481 19.991 19.000 -0.817 0.000 1.313 93 A HN 1.577 nan 8.150 nan 0.000 0.454 94 S N -0.782 114.985 115.700 0.111 0.000 2.632 94 S HA 0.943 5.414 4.470 0.001 0.000 0.289 94 S C -0.355 174.375 174.600 0.217 0.000 1.115 94 S CA -0.198 58.117 58.200 0.193 0.000 0.889 94 S CB 1.763 65.081 63.200 0.197 0.000 1.116 94 S HN 2.372 nan 8.310 nan 0.000 0.486 95 G N -0.887 107.897 108.800 -0.026 0.000 2.498 95 G HA2 0.497 4.458 3.960 0.001 0.000 0.301 95 G HA3 0.497 4.458 3.960 0.001 0.000 0.301 95 G C -0.249 174.267 174.900 -0.641 0.000 1.577 95 G CA -0.266 44.506 45.100 -0.546 0.000 0.868 95 G HN 1.264 nan 8.290 nan 0.000 0.599 96 G N 0.102 108.382 108.800 -0.867 0.000 3.741 96 G HA2 0.646 4.607 3.960 0.001 0.000 0.263 96 G HA3 0.646 4.607 3.960 0.001 0.000 0.263 96 G C 0.990 175.793 174.900 -0.161 0.000 1.175 96 G CA 0.752 45.626 45.100 -0.377 0.000 1.642 96 G HN 2.077 nan 8.290 nan 0.000 0.644 97 G N -0.586 108.167 108.800 -0.079 0.000 2.797 97 G HA2 0.457 4.418 3.960 0.001 0.000 0.686 97 G HA3 0.457 4.418 3.960 0.001 0.000 0.686 97 G C 0.699 175.588 174.900 -0.019 0.000 1.452 97 G CA 0.047 45.148 45.100 0.001 0.000 0.986 97 G HN 2.337 nan 8.290 nan 0.000 0.595 106 L N 1.646 122.929 121.223 0.100 0.000 2.409 106 L HA 0.539 4.880 4.340 0.001 0.000 0.272 106 L C -1.374 175.591 176.870 0.159 0.000 0.980 106 L CA -0.427 54.410 54.840 -0.006 0.000 0.826 106 L CB 1.417 43.266 42.059 -0.350 0.000 1.268 106 L HN 0.704 nan 8.230 nan 0.000 0.407 107 Y N 3.472 123.684 120.300 -0.147 0.000 2.385 107 Y HA 0.432 4.983 4.550 0.001 0.000 0.341 107 Y C -0.148 175.644 175.900 -0.181 0.000 0.965 107 Y CA -0.833 57.232 58.100 -0.058 0.000 1.180 107 Y CB 0.855 39.355 38.460 0.066 0.000 1.139 107 Y HN 0.363 nan 8.280 nan 0.000 0.502 108 F N 1.272 121.263 119.950 0.069 0.000 2.380 108 F HA 0.487 5.015 4.527 0.001 0.000 0.325 108 F C 1.123 176.958 175.800 0.058 0.000 1.136 108 F CA -0.220 57.791 58.000 0.018 0.000 1.171 108 F CB 0.682 39.588 39.000 -0.157 0.000 1.230 108 F HN 0.453 nan 8.300 nan 0.000 0.554 109 G N -0.071 108.915 108.800 0.311 0.000 2.606 109 G HA2 0.460 4.421 3.960 0.001 0.000 0.262 109 G HA3 0.460 4.421 3.960 0.001 0.000 0.262 109 G C 0.593 175.680 174.900 0.312 0.000 1.394 109 G CA -0.219 45.025 45.100 0.241 0.000 1.044 109 G HN 0.801 nan 8.290 nan 0.000 0.553 110 A N -1.857 121.111 122.820 0.246 0.000 2.066 110 A HA 0.495 4.815 4.320 0.001 0.000 0.218 110 A C 1.575 179.364 177.584 0.341 0.000 1.157 110 A CA 1.773 53.959 52.037 0.248 0.000 0.670 110 A CB -1.009 18.081 19.000 0.150 0.000 0.804 110 A HN 2.546 nan 8.150 nan 0.000 0.453 111 G N -2.740 106.227 108.800 0.278 0.000 2.712 111 G HA2 0.103 4.064 3.960 0.001 0.000 0.683 111 G HA3 0.103 4.064 3.960 0.001 0.000 0.683 111 G C -0.405 174.474 174.900 -0.036 0.000 1.320 111 G CA -0.318 44.729 45.100 -0.087 0.000 0.847 111 G HN 0.826 nan 8.290 nan 0.000 0.553 112 T N 1.227 115.730 114.554 -0.085 0.000 3.066 112 T HA 0.431 4.781 4.350 0.001 0.000 0.318 112 T C 0.174 174.884 174.700 0.017 0.000 0.979 112 T CA -0.721 61.403 62.100 0.040 0.000 1.025 112 T CB 1.260 70.218 68.868 0.150 0.000 1.002 112 T HN 0.610 nan 8.240 nan 0.000 0.453 113 R N 3.386 123.879 120.500 -0.011 0.000 2.459 113 R HA 0.188 4.528 4.340 0.001 0.000 0.301 113 R C -0.362 175.961 176.300 0.037 0.000 1.286 113 R CA -0.289 55.802 56.100 -0.015 0.000 1.046 113 R CB -0.441 29.849 30.300 -0.016 0.000 1.071 113 R HN 0.600 nan 8.270 nan 0.000 0.512 114 L N 2.171 123.448 121.223 0.091 0.000 2.275 114 L HA 0.339 4.680 4.340 0.001 0.000 0.288 114 L C -0.692 176.229 176.870 0.085 0.000 1.046 114 L CA -0.044 54.868 54.840 0.120 0.000 0.805 114 L CB 1.494 43.696 42.059 0.238 0.000 1.193 114 L HN 0.295 nan 8.230 nan 0.000 0.426 115 S N 3.654 119.384 115.700 0.049 0.000 2.473 115 S HA 0.576 5.047 4.470 0.001 0.000 0.307 115 S C -0.465 174.150 174.600 0.026 0.000 1.094 115 S CA -0.610 57.609 58.200 0.032 0.000 1.070 115 S CB 1.893 65.103 63.200 0.016 0.000 1.019 115 S HN 0.487 nan 8.310 nan 0.000 0.480 116 V N 3.773 123.701 119.914 0.024 0.000 2.686 116 V HA 0.531 4.652 4.120 0.001 0.000 0.295 116 V C -0.242 175.855 176.094 0.006 0.000 1.057 116 V CA -0.637 61.671 62.300 0.013 0.000 1.012 116 V CB 1.181 33.012 31.823 0.013 0.000 1.006 116 V HN 0.692 nan 8.190 nan 0.000 0.477 117 L N 3.142 124.365 121.223 -0.000 0.000 2.381 117 L HA 0.718 5.059 4.340 0.001 0.000 0.268 117 L C -0.011 176.857 176.870 -0.004 0.000 0.997 117 L CA 0.471 55.310 54.840 -0.001 0.000 0.818 117 L CB 2.339 44.397 42.059 -0.002 0.000 1.310 117 L HN 0.713 nan 8.230 nan 0.000 0.416 118 S N 0.000 115.698 115.700 -0.003 0.000 2.498 118 S HA 0.000 4.471 4.470 0.001 0.000 0.327 118 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 118 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517