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_L DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGEKVTLS cNQTNNHNNM YWYRQDTGHE LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILESAT PSQTSVYFcA SGGGGTLYFG DATA SEQUENCE AGTRLSVLSS A 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.565 177.584 -0.032 0.000 1.274 3 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 3 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 4 V N 3.046 122.967 119.914 0.012 0.000 2.385 4 V HA 0.525 4.646 4.120 0.002 0.000 0.269 4 V C -0.458 175.657 176.094 0.036 0.000 1.043 4 V CA 0.249 62.564 62.300 0.024 0.000 0.906 4 V CB 0.686 32.548 31.823 0.065 0.000 0.995 4 V HN 0.541 nan 8.190 nan 0.000 0.467 5 T N 6.096 120.664 114.554 0.024 0.000 2.821 5 T HA 0.413 4.764 4.350 0.002 0.000 0.307 5 T C -0.093 174.636 174.700 0.049 0.000 1.034 5 T CA -0.453 61.668 62.100 0.036 0.000 0.953 5 T CB 0.801 69.687 68.868 0.030 0.000 0.968 5 T HN 0.665 nan 8.240 nan 0.000 0.462 6 Q N 1.567 121.405 119.800 0.063 0.000 2.171 6 Q HA 0.763 5.104 4.340 0.002 0.000 0.217 6 Q C -0.137 175.922 176.000 0.099 0.000 0.995 6 Q CA -0.926 54.939 55.803 0.104 0.000 0.979 6 Q CB 1.480 30.291 28.738 0.122 0.000 1.152 6 Q HN 0.664 nan 8.270 nan 0.000 0.525 7 S N 0.076 115.851 115.700 0.124 0.000 2.709 7 S HA 0.245 4.716 4.470 0.002 0.000 0.305 7 S C -2.904 171.733 174.600 0.062 0.000 0.974 7 S CA -1.024 57.221 58.200 0.075 0.000 0.837 7 S CB 1.167 64.402 63.200 0.059 0.000 1.032 7 S HN 0.406 nan 8.310 nan 0.000 0.461 8 P HA 0.398 nan 4.420 nan 0.000 0.277 8 P C 0.414 177.729 177.300 0.024 0.000 1.276 8 P CA -0.354 62.758 63.100 0.019 0.000 0.788 8 P CB 0.727 32.428 31.700 0.001 0.000 1.114 9 R N 0.029 120.540 120.500 0.018 0.000 2.090 9 R HA 0.147 4.488 4.340 0.002 0.000 0.219 9 R C 0.591 176.897 176.300 0.010 0.000 1.100 9 R CA 1.146 57.255 56.100 0.016 0.000 0.991 9 R CB 0.017 30.327 30.300 0.017 0.000 0.893 9 R HN 0.458 nan 8.270 nan 0.000 0.443 10 N N 0.181 118.887 118.700 0.009 0.000 2.240 10 N HA 0.250 4.991 4.740 0.002 0.000 0.302 10 N C -1.741 173.770 175.510 0.000 0.000 1.106 10 N CA -0.621 52.434 53.050 0.009 0.000 0.778 10 N CB 2.119 40.612 38.487 0.011 0.000 1.431 10 N HN -0.152 nan 8.380 nan 0.000 0.479 11 K N 0.877 121.276 120.400 -0.001 0.000 2.565 11 K HA 0.369 4.690 4.320 0.002 0.000 0.251 11 K C -2.037 174.559 176.600 -0.006 0.000 0.956 11 K CA -0.449 55.830 56.287 -0.014 0.000 0.809 11 K CB 1.186 33.662 32.500 -0.039 0.000 1.267 11 K HN 0.191 nan 8.250 nan 0.000 0.438 12 V N 3.279 123.189 119.914 -0.008 0.000 2.378 12 V HA 0.862 4.983 4.120 0.002 0.000 0.288 12 V C -0.515 175.573 176.094 -0.011 0.000 1.016 12 V CA -0.611 61.687 62.300 -0.003 0.000 0.840 12 V CB 1.139 32.962 31.823 0.000 0.000 0.994 12 V HN 0.881 nan 8.190 nan 0.000 0.431 13 A N 4.557 127.369 122.820 -0.013 0.000 2.374 13 A HA 0.876 5.197 4.320 0.002 0.000 0.317 13 A C -0.617 176.958 177.584 -0.015 0.000 1.094 13 A CA -0.628 51.397 52.037 -0.020 0.000 0.765 13 A CB 1.760 20.741 19.000 -0.032 0.000 1.268 13 A HN 0.579 nan 8.150 nan 0.000 0.438 14 V N 1.390 121.294 119.914 -0.017 0.000 2.614 14 V HA 0.223 4.344 4.120 0.002 0.000 0.291 14 V C 1.288 177.371 176.094 -0.018 0.000 1.049 14 V CA -0.030 62.261 62.300 -0.015 0.000 1.038 14 V CB 1.366 33.180 31.823 -0.015 0.000 0.980 14 V HN 0.987 nan 8.190 nan 0.000 0.481 15 T N 4.191 118.736 114.554 -0.016 0.000 2.800 15 T HA 0.323 4.675 4.350 0.002 0.000 0.283 15 T C 1.183 175.869 174.700 -0.024 0.000 0.999 15 T CA 1.490 63.578 62.100 -0.020 0.000 1.176 15 T CB -0.511 68.348 68.868 -0.016 0.000 0.973 15 T HN 1.479 nan 8.240 nan 0.000 0.519 16 G N 3.443 112.224 108.800 -0.032 0.000 2.238 16 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 16 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 16 G C 0.048 174.926 174.900 -0.036 0.000 0.996 16 G CA 0.216 45.296 45.100 -0.034 0.000 0.632 16 G HN 0.891 nan 8.290 nan 0.000 0.503 17 E N 1.074 121.253 120.200 -0.036 0.000 2.390 17 E HA 0.425 4.776 4.350 0.002 0.000 0.261 17 E C 0.207 176.778 176.600 -0.048 0.000 1.076 17 E CA -0.440 55.938 56.400 -0.038 0.000 0.905 17 E CB 0.400 30.079 29.700 -0.034 0.000 0.984 17 E HN 0.281 nan 8.360 nan 0.000 0.427 18 K N 3.183 123.554 120.400 -0.048 0.000 2.262 18 K HA 0.235 4.556 4.320 0.002 0.000 0.282 18 K C -1.424 175.135 176.600 -0.068 0.000 1.066 18 K CA -0.559 55.693 56.287 -0.058 0.000 0.901 18 K CB 0.870 33.340 32.500 -0.051 0.000 1.089 18 K HN 0.277 nan 8.250 nan 0.000 0.476 19 V N 3.738 123.600 119.914 -0.088 0.000 2.459 19 V HA 0.326 4.447 4.120 0.002 0.000 0.295 19 V C -0.372 175.636 176.094 -0.143 0.000 1.029 19 V CA -0.700 61.532 62.300 -0.113 0.000 0.874 19 V CB 1.831 33.573 31.823 -0.135 0.000 0.985 19 V HN 0.825 nan 8.190 nan 0.000 0.438 20 T N 6.291 120.761 114.554 -0.139 0.000 2.812 20 T HA 0.637 4.988 4.350 0.002 0.000 0.282 20 T C -0.552 174.046 174.700 -0.169 0.000 0.990 20 T CA -0.340 61.667 62.100 -0.154 0.000 0.960 20 T CB 0.997 69.807 68.868 -0.097 0.000 0.948 20 T HN 0.353 nan 8.240 nan 0.000 0.438 21 L N 2.421 123.491 121.223 -0.254 0.000 2.317 21 L HA 0.639 4.980 4.340 0.002 0.000 0.281 21 L C 0.226 177.097 176.870 0.001 0.000 1.024 21 L CA -0.759 53.961 54.840 -0.200 0.000 0.810 21 L CB 1.851 43.611 42.059 -0.498 0.000 1.240 21 L HN 0.572 nan 8.230 nan 0.000 0.427 22 S N 0.857 116.645 115.700 0.148 0.000 2.621 22 S HA 0.602 5.073 4.470 0.002 0.000 0.302 22 S C -0.992 173.800 174.600 0.321 0.000 1.093 22 S CA -0.586 57.742 58.200 0.214 0.000 1.017 22 S CB 2.117 65.384 63.200 0.111 0.000 1.077 22 S HN 0.700 nan 8.310 nan 0.000 0.517 23 c N 2.640 121.394 118.600 0.257 0.000 2.642 23 c HA 0.692 5.263 4.570 0.002 0.000 0.344 23 c C -0.913 173.233 174.090 0.093 0.000 1.110 23 c CA -0.661 55.749 56.329 0.134 0.000 1.298 23 c CB 0.143 42.636 42.510 -0.028 0.000 1.827 23 c HN 1.050 nan 8.230 nan 0.000 0.467 24 N N 3.011 121.741 118.700 0.051 0.000 2.269 24 N HA 0.771 5.512 4.740 0.002 0.000 0.304 24 N C -1.205 174.308 175.510 0.005 0.000 1.072 24 N CA -0.211 52.859 53.050 0.034 0.000 0.802 24 N CB 1.541 40.045 38.487 0.029 0.000 1.348 24 N HN 0.789 nan 8.380 nan 0.000 0.484 25 Q N 0.089 119.882 119.800 -0.012 0.000 2.263 25 Q HA 0.342 4.683 4.340 0.002 0.000 0.266 25 Q C -0.915 175.037 176.000 -0.080 0.000 1.002 25 Q CA -0.791 54.980 55.803 -0.053 0.000 0.790 25 Q CB 1.114 29.821 28.738 -0.053 0.000 1.272 25 Q HN 0.524 nan 8.270 nan 0.000 0.435 26 T N -1.224 113.266 114.554 -0.107 0.000 3.145 26 T HA 0.201 4.552 4.350 0.002 0.000 0.255 26 T C 0.064 174.661 174.700 -0.172 0.000 1.039 26 T CA 0.088 62.124 62.100 -0.106 0.000 0.928 26 T CB -0.533 68.290 68.868 -0.075 0.000 1.029 26 T HN 0.711 nan 8.240 nan 0.000 0.554 27 N N 2.048 120.566 118.700 -0.303 0.000 2.461 27 N HA 0.094 4.835 4.740 0.002 0.000 0.188 27 N C 0.438 175.739 175.510 -0.347 0.000 1.134 27 N CA -0.162 52.587 53.050 -0.503 0.000 0.878 27 N CB -0.255 37.543 38.487 -1.148 0.000 0.972 27 N HN 0.486 nan 8.380 nan 0.000 0.456 28 N N 0.539 119.140 118.700 -0.165 0.000 2.708 28 N HA -0.237 4.504 4.740 0.002 0.000 0.249 28 N C -1.120 174.437 175.510 0.078 0.000 1.097 28 N CA 0.313 53.342 53.050 -0.036 0.000 0.710 28 N CB -1.119 37.356 38.487 -0.019 0.000 1.032 28 N HN 0.507 nan 8.380 nan 0.000 0.551 29 H N -1.020 118.026 119.070 -0.040 0.000 2.505 29 H HA 0.194 4.751 4.556 0.002 0.000 0.351 29 H C 0.862 176.177 175.328 -0.021 0.000 1.151 29 H CA -1.122 54.911 56.048 -0.024 0.000 1.339 29 H CB 0.929 30.681 29.762 -0.017 0.000 1.483 29 H HN 0.210 nan 8.280 nan 0.000 0.558 30 N N 0.905 119.665 118.700 0.100 0.000 2.305 30 N HA -0.058 4.683 4.740 0.002 0.000 0.179 30 N C -0.137 175.364 175.510 -0.015 0.000 1.019 30 N CA 0.591 53.663 53.050 0.037 0.000 0.869 30 N CB 0.158 38.670 38.487 0.042 0.000 1.000 30 N HN 0.556 nan 8.380 nan 0.000 0.431 31 N N 1.062 119.760 118.700 -0.004 0.000 2.529 31 N HA 0.234 4.975 4.740 0.002 0.000 0.278 31 N C -0.274 175.133 175.510 -0.171 0.000 1.146 31 N CA 0.364 53.340 53.050 -0.124 0.000 0.980 31 N CB 1.510 39.989 38.487 -0.012 0.000 1.124 31 N HN 0.083 nan 8.380 nan 0.000 0.458 32 M N 1.942 121.232 119.600 -0.517 0.000 2.433 32 M HA 0.375 4.856 4.480 0.002 0.000 0.290 32 M C -1.498 174.518 176.300 -0.473 0.000 1.173 32 M CA -0.592 54.502 55.300 -0.342 0.000 0.905 32 M CB 2.044 34.425 32.600 -0.364 0.000 1.692 32 M HN 0.453 nan 8.290 nan 0.000 0.462 33 Y N -0.682 119.686 120.300 0.114 0.000 2.634 33 Y HA 0.604 5.155 4.550 0.001 0.000 0.340 33 Y C -1.335 174.752 175.900 0.312 0.000 1.058 33 Y CA -0.787 57.494 58.100 0.301 0.000 1.081 33 Y CB 1.948 40.538 38.460 0.217 0.000 1.295 33 Y HN 0.662 nan 8.280 nan 0.000 0.487 34 W N 1.295 122.899 121.300 0.507 0.000 2.830 34 W HA 0.560 5.221 4.660 0.001 0.000 0.335 34 W C -1.733 174.918 176.519 0.221 0.000 1.043 34 W CA -0.454 57.099 57.345 0.346 0.000 1.239 34 W CB 1.323 30.858 29.460 0.125 0.000 1.378 34 W HN 0.363 nan 8.180 nan 0.000 0.456 35 Y N 1.982 122.645 120.300 0.605 0.000 2.549 35 Y HA 0.662 5.213 4.550 0.002 0.000 0.339 35 Y C 0.044 176.124 175.900 0.300 0.000 1.053 35 Y CA -1.376 56.957 58.100 0.388 0.000 1.105 35 Y CB 1.995 40.681 38.460 0.377 0.000 1.258 35 Y HN 0.351 nan 8.280 nan 0.000 0.478 36 R N 0.801 121.432 120.500 0.218 0.000 2.628 36 R HA 0.581 4.922 4.340 0.002 0.000 0.288 36 R C -1.688 174.602 176.300 -0.017 0.000 0.980 36 R CA -0.975 55.022 56.100 -0.172 0.000 0.891 36 R CB 1.813 31.753 30.300 -0.600 0.000 1.188 36 R HN 0.658 nan 8.270 nan 0.000 0.450 37 Q N 2.578 122.375 119.800 -0.004 0.000 2.309 37 Q HA 0.277 4.618 4.340 0.002 0.000 0.270 37 Q C -1.267 174.727 176.000 -0.010 0.000 1.023 37 Q CA -0.849 54.974 55.803 0.034 0.000 0.758 37 Q CB 1.662 30.452 28.738 0.086 0.000 1.247 37 Q HN 0.689 nan 8.270 nan 0.000 0.455 38 D N 2.839 123.195 120.400 -0.073 0.000 2.302 38 D HA 0.090 4.732 4.640 0.002 0.000 0.248 38 D C -0.139 176.170 176.300 0.016 0.000 1.094 38 D CA 0.147 54.077 54.000 -0.117 0.000 0.897 38 D CB 1.401 42.003 40.800 -0.331 0.000 1.200 38 D HN 0.635 nan 8.370 nan 0.000 0.429 39 T N -0.869 113.723 114.554 0.063 0.000 2.849 39 T HA 0.291 4.642 4.350 0.002 0.000 0.289 39 T C 1.193 176.070 174.700 0.295 0.000 1.010 39 T CA 0.010 62.191 62.100 0.134 0.000 1.161 39 T CB 0.280 69.201 68.868 0.089 0.000 0.989 39 T HN 0.696 nan 8.240 nan 0.000 0.523 40 G N 2.311 111.231 108.800 0.200 0.000 2.149 40 G HA2 -0.143 3.818 3.960 0.002 0.000 0.235 40 G HA3 -0.143 3.818 3.960 0.002 0.000 0.235 40 G C -0.179 174.651 174.900 -0.117 0.000 1.018 40 G CA 0.348 45.486 45.100 0.063 0.000 0.728 40 G HN 1.178 nan 8.290 nan 0.000 0.508 41 H N -0.985 118.067 119.070 -0.031 0.000 3.038 41 H HA 0.648 5.205 4.556 0.002 0.000 0.289 41 H C 0.064 175.356 175.328 -0.060 0.000 1.510 41 H CA -0.363 55.664 56.048 -0.034 0.000 1.227 41 H CB 0.399 30.152 29.762 -0.016 0.000 1.880 41 H HN 0.323 nan 8.280 nan 0.000 0.594 42 E N 0.644 120.901 120.200 0.096 0.000 2.292 42 E HA 0.360 4.711 4.350 0.002 0.000 0.258 42 E C -0.657 175.945 176.600 0.003 0.000 1.115 42 E CA -0.873 55.524 56.400 -0.006 0.000 0.929 42 E CB 0.609 30.306 29.700 -0.006 0.000 1.161 42 E HN 0.198 nan 8.360 nan 0.000 0.453 43 L N 1.128 122.316 121.223 -0.059 0.000 2.305 43 L HA 0.359 4.700 4.340 0.002 0.000 0.281 43 L C 0.158 177.219 176.870 0.318 0.000 1.085 43 L CA 0.101 54.962 54.840 0.035 0.000 0.813 43 L CB -0.002 41.865 42.059 -0.320 0.000 1.157 43 L HN 0.515 nan 8.230 nan 0.000 0.436 44 R N 3.774 124.502 120.500 0.381 0.000 2.409 44 R HA 0.469 4.810 4.340 0.002 0.000 0.313 44 R C -0.718 175.676 176.300 0.157 0.000 0.953 44 R CA -1.098 55.164 56.100 0.270 0.000 0.849 44 R CB 1.847 32.219 30.300 0.120 0.000 1.171 44 R HN 0.324 nan 8.270 nan 0.000 0.458 45 L N 1.824 122.933 121.223 -0.189 0.000 2.426 45 L HA 0.287 4.628 4.340 0.002 0.000 0.271 45 L C 0.708 177.490 176.870 -0.147 0.000 1.169 45 L CA 0.222 54.753 54.840 -0.515 0.000 0.836 45 L CB -0.159 41.441 42.059 -0.765 0.000 1.112 45 L HN 0.662 nan 8.230 nan 0.000 0.465 46 I N 0.489 120.996 120.570 -0.105 0.000 2.681 46 I HA 0.155 4.326 4.170 0.002 0.000 0.247 46 I C 0.565 176.499 176.117 -0.306 0.000 1.091 46 I CA 0.455 61.629 61.300 -0.211 0.000 1.442 46 I CB -0.006 37.796 38.000 -0.330 0.000 1.219 46 I HN 0.592 nan 8.210 nan 0.000 0.451 47 H N -0.771 118.440 119.070 0.235 0.000 2.980 47 H HA 0.474 5.031 4.556 0.001 0.000 0.367 47 H C -1.577 174.064 175.328 0.521 0.000 1.206 47 H CA -0.680 55.561 56.048 0.321 0.000 1.126 47 H CB 2.157 32.080 29.762 0.269 0.000 1.838 47 H HN 0.019 nan 8.280 nan 0.000 0.552 48 Y N -1.241 119.288 120.300 0.381 0.000 2.615 48 Y HA 0.666 5.217 4.550 0.001 0.000 0.341 48 Y C -0.803 174.942 175.900 -0.258 0.000 1.089 48 Y CA -1.074 57.038 58.100 0.020 0.000 1.049 48 Y CB 1.678 40.081 38.460 -0.095 0.000 1.296 48 Y HN 0.499 nan 8.280 nan 0.000 0.470 49 S N 0.740 116.070 115.700 -0.618 0.000 2.546 49 S HA 0.400 4.871 4.470 0.002 0.000 0.272 49 S C -1.163 173.147 174.600 -0.483 0.000 1.140 49 S CA -0.610 57.155 58.200 -0.725 0.000 0.920 49 S CB 0.513 63.087 63.200 -1.044 0.000 1.083 49 S HN 0.968 nan 8.310 nan 0.000 0.476 50 Y N 2.120 122.276 120.300 -0.241 0.000 2.524 50 Y HA 0.715 5.267 4.550 0.003 0.000 0.266 50 Y C 0.691 176.511 175.900 -0.132 0.000 1.180 50 Y CA -0.220 57.792 58.100 -0.148 0.000 1.244 50 Y CB -0.158 38.272 38.460 -0.051 0.000 1.125 50 Y HN 0.943 nan 8.280 nan 0.000 0.524 51 G N -0.215 108.441 108.800 -0.239 0.000 2.321 51 G HA2 0.446 4.407 3.960 0.002 0.000 0.298 51 G HA3 0.446 4.407 3.960 0.002 0.000 0.298 51 G C -1.399 173.381 174.900 -0.202 0.000 1.385 51 G CA -0.717 44.311 45.100 -0.120 0.000 0.856 51 G HN 0.535 nan 8.290 nan 0.000 0.584 52 A N -0.738 122.018 122.820 -0.106 0.000 2.540 52 A HA 0.602 4.923 4.320 0.002 0.000 0.239 52 A C 1.817 179.336 177.584 -0.109 0.000 1.061 52 A CA 2.017 53.999 52.037 -0.092 0.000 0.758 52 A CB -0.116 18.859 19.000 -0.042 0.000 0.991 52 A HN 2.913 nan 8.150 nan 0.000 0.502 53 G N 0.646 109.383 108.800 -0.105 0.000 2.253 53 G HA2 -0.205 3.756 3.960 0.002 0.000 0.251 53 G HA3 -0.205 3.756 3.960 0.002 0.000 0.251 53 G C 0.677 175.473 174.900 -0.174 0.000 0.998 53 G CA 0.926 45.965 45.100 -0.102 0.000 0.621 53 G HN 1.992 nan 8.290 nan 0.000 0.524 54 S N -0.383 115.127 115.700 -0.316 0.000 2.565 54 S HA 0.751 5.223 4.470 0.002 0.000 0.290 54 S C -0.308 174.014 174.600 -0.464 0.000 1.150 54 S CA 0.897 58.787 58.200 -0.518 0.000 1.058 54 S CB 2.088 64.582 63.200 -1.177 0.000 1.032 54 S HN 1.274 nan 8.310 nan 0.000 0.510 55 T N 3.149 117.459 114.554 -0.407 0.000 3.435 55 T HA 0.422 4.773 4.350 0.002 0.000 0.344 55 T C -2.124 172.377 174.700 -0.332 0.000 1.211 55 T CA -0.593 61.318 62.100 -0.315 0.000 1.104 55 T CB 1.074 69.867 68.868 -0.126 0.000 1.196 55 T HN 0.656 nan 8.240 nan 0.000 0.471 56 E N 2.676 122.581 120.200 -0.492 0.000 2.336 56 E HA 0.476 4.827 4.350 0.002 0.000 0.267 56 E C -0.620 175.865 176.600 -0.192 0.000 0.906 56 E CA -0.910 55.220 56.400 -0.450 0.000 0.781 56 E CB 2.115 31.342 29.700 -0.789 0.000 1.261 56 E HN 0.583 nan 8.360 nan 0.000 0.436 57 K N 0.244 120.706 120.400 0.104 0.000 2.202 57 K HA 0.468 4.789 4.320 0.002 0.000 0.264 57 K C 0.535 177.356 176.600 0.368 0.000 1.010 57 K CA -0.228 56.256 56.287 0.327 0.000 0.940 57 K CB 0.893 33.537 32.500 0.239 0.000 0.983 57 K HN 0.570 nan 8.250 nan 0.000 0.475 58 G N 0.368 109.322 108.800 0.257 0.000 2.940 58 G HA2 0.017 3.978 3.960 0.002 0.000 0.164 58 G HA3 0.017 3.978 3.960 0.002 0.000 0.164 58 G C 0.032 174.999 174.900 0.111 0.000 1.326 58 G CA -0.279 44.958 45.100 0.229 0.000 1.020 58 G HN 0.558 nan 8.290 nan 0.000 0.586 59 D N -0.153 120.281 120.400 0.057 0.000 2.194 59 D HA -0.027 4.614 4.640 0.002 0.000 0.204 59 D C 1.302 177.629 176.300 0.044 0.000 0.964 59 D CA 1.031 55.060 54.000 0.049 0.000 0.846 59 D CB 0.261 41.087 40.800 0.042 0.000 0.962 59 D HN 0.385 nan 8.370 nan 0.000 0.490 60 I N -2.297 118.289 120.570 0.026 0.000 2.948 60 I HA 0.273 4.444 4.170 0.002 0.000 0.308 60 I C -2.295 173.854 176.117 0.054 0.000 1.478 60 I CA -1.529 59.801 61.300 0.051 0.000 0.843 60 I CB 1.842 39.887 38.000 0.076 0.000 2.100 60 I HN -0.328 nan 8.210 nan 0.000 0.625 61 P HA -0.024 nan 4.420 nan 0.000 0.220 61 P C -0.015 177.363 177.300 0.130 0.000 1.152 61 P CA 0.584 63.649 63.100 -0.058 0.000 0.812 61 P CB 0.008 31.715 31.700 0.012 0.000 0.792 62 D N 0.499 120.951 120.400 0.088 0.000 2.658 62 D HA 0.230 4.871 4.640 0.002 0.000 0.230 62 D C 1.685 177.932 176.300 -0.088 0.000 1.118 62 D CA 2.216 56.233 54.000 0.028 0.000 0.848 62 D CB -0.537 40.269 40.800 0.011 0.000 1.160 62 D HN 0.300 nan 8.370 nan 0.000 0.497 63 G N 1.032 109.747 108.800 -0.142 0.000 2.241 63 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 63 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 63 G C -0.171 174.471 174.900 -0.430 0.000 0.998 63 G CA -0.127 44.761 45.100 -0.354 0.000 0.621 63 G HN 0.452 nan 8.290 nan 0.000 0.519 64 Y N 0.144 120.475 120.300 0.053 0.000 2.509 64 Y HA 0.779 5.330 4.550 0.001 0.000 0.341 64 Y C 0.471 176.514 175.900 0.238 0.000 1.038 64 Y CA -1.004 57.147 58.100 0.084 0.000 1.089 64 Y CB 1.797 40.288 38.460 0.052 0.000 1.241 64 Y HN 0.023 nan 8.280 nan 0.000 0.468 65 K N 1.223 121.771 120.400 0.248 0.000 2.513 65 K HA 0.821 5.142 4.320 0.002 0.000 0.251 65 K C -1.276 175.234 176.600 -0.150 0.000 0.939 65 K CA -0.764 55.513 56.287 -0.016 0.000 0.793 65 K CB 2.391 34.865 32.500 -0.044 0.000 1.241 65 K HN 0.774 nan 8.250 nan 0.000 0.431 66 A N 1.193 123.791 122.820 -0.370 0.000 2.299 66 A HA 0.788 5.109 4.320 0.002 0.000 0.332 66 A C -0.883 176.634 177.584 -0.112 0.000 1.131 66 A CA -0.572 51.296 52.037 -0.282 0.000 0.844 66 A CB 1.745 20.596 19.000 -0.249 0.000 1.251 66 A HN 0.473 nan 8.150 nan 0.000 0.486 67 S N -0.754 114.940 115.700 -0.011 0.000 2.572 67 S HA 0.607 5.078 4.470 0.002 0.000 0.274 67 S C -0.973 173.792 174.600 0.274 0.000 1.150 67 S CA -0.590 57.662 58.200 0.086 0.000 0.944 67 S CB 1.212 64.417 63.200 0.009 0.000 1.071 67 S HN 0.812 nan 8.310 nan 0.000 0.479 68 R N 5.043 125.665 120.500 0.203 0.000 2.651 68 R HA 0.448 4.790 4.340 0.002 0.000 0.282 68 R C -1.991 174.335 176.300 0.043 0.000 1.565 68 R CA -1.829 54.370 56.100 0.164 0.000 1.661 68 R CB 0.791 31.075 30.300 -0.027 0.000 1.189 68 R HN 0.458 nan 8.270 nan 0.000 0.621 69 P HA -0.031 nan 4.420 nan 0.000 0.226 69 P C -0.601 176.707 177.300 0.013 0.000 1.153 69 P CA 0.654 63.768 63.100 0.022 0.000 0.777 69 P CB 0.446 32.163 31.700 0.028 0.000 0.794 70 S N -2.502 113.210 115.700 0.020 0.000 2.596 70 S HA 0.280 4.751 4.470 0.002 0.000 0.270 70 S C 0.888 175.488 174.600 0.000 0.000 1.155 70 S CA -0.796 57.409 58.200 0.008 0.000 0.827 70 S CB 1.389 64.598 63.200 0.016 0.000 1.130 70 S HN -0.248 nan 8.310 nan 0.000 0.467 71 Q N 0.883 120.678 119.800 -0.008 0.000 2.234 71 Q HA -0.100 4.241 4.340 0.002 0.000 0.206 71 Q C 1.139 177.133 176.000 -0.008 0.000 0.980 71 Q CA 1.753 57.547 55.803 -0.015 0.000 0.869 71 Q CB -0.219 28.514 28.738 -0.008 0.000 0.912 71 Q HN 0.836 nan 8.270 nan 0.000 0.436 72 E N 0.023 120.226 120.200 0.005 0.000 2.364 72 E HA 0.037 4.389 4.350 0.002 0.000 0.196 72 E C -0.135 176.489 176.600 0.041 0.000 0.990 72 E CA -0.028 56.379 56.400 0.011 0.000 0.886 72 E CB 0.326 30.028 29.700 0.004 0.000 0.866 72 E HN 0.283 nan 8.360 nan 0.000 0.493 73 N N 0.452 119.193 118.700 0.067 0.000 2.321 73 N HA 0.333 5.074 4.740 0.002 0.000 0.299 73 N C -1.553 174.099 175.510 0.236 0.000 1.048 73 N CA -0.405 52.721 53.050 0.126 0.000 0.836 73 N CB 1.572 40.119 38.487 0.100 0.000 1.269 73 N HN -0.030 nan 8.380 nan 0.000 0.486 74 F N 1.782 121.781 119.950 0.082 0.000 2.716 74 F HA 0.370 4.898 4.527 0.002 0.000 0.354 74 F C -0.344 175.678 175.800 0.370 0.000 1.168 74 F CA -0.762 57.327 58.000 0.149 0.000 1.045 74 F CB 0.678 39.728 39.000 0.083 0.000 1.311 74 F HN 0.518 nan 8.300 nan 0.000 0.477 75 S N 6.611 122.397 115.700 0.144 0.000 2.617 75 S HA 0.610 5.081 4.470 0.002 0.000 0.283 75 S C -1.139 173.290 174.600 -0.284 0.000 1.189 75 S CA -0.799 57.428 58.200 0.045 0.000 1.036 75 S CB 2.064 65.269 63.200 0.008 0.000 1.014 75 S HN 0.738 nan 8.310 nan 0.000 0.522 76 L N 3.168 124.076 121.223 -0.525 0.000 2.307 76 L HA 0.542 4.883 4.340 0.002 0.000 0.284 76 L C -1.406 175.203 176.870 -0.435 0.000 1.023 76 L CA -0.962 53.412 54.840 -0.776 0.000 0.810 76 L CB 1.165 42.291 42.059 -1.554 0.000 1.231 76 L HN 0.687 nan 8.230 nan 0.000 0.423 77 I N 6.020 126.440 120.570 -0.250 0.000 2.441 77 I HA 0.375 4.546 4.170 0.002 0.000 0.295 77 I C -0.250 175.830 176.117 -0.061 0.000 0.994 77 I CA -0.675 60.538 61.300 -0.146 0.000 1.144 77 I CB 1.777 39.715 38.000 -0.103 0.000 1.314 77 I HN 0.453 nan 8.210 nan 0.000 0.445 78 L N 5.304 126.478 121.223 -0.081 0.000 2.353 78 L HA 0.428 4.770 4.340 0.002 0.000 0.270 78 L C 0.995 177.816 176.870 -0.081 0.000 1.003 78 L CA -0.429 54.368 54.840 -0.071 0.000 0.862 78 L CB 1.645 43.654 42.059 -0.085 0.000 1.221 78 L HN 0.598 nan 8.230 nan 0.000 0.430 79 E N 1.307 121.462 120.200 -0.074 0.000 2.051 79 E HA -0.113 4.238 4.350 0.002 0.000 0.192 79 E C 0.578 177.140 176.600 -0.064 0.000 0.991 79 E CA 1.146 57.508 56.400 -0.064 0.000 0.799 79 E CB 0.325 29.993 29.700 -0.054 0.000 0.748 79 E HN 0.435 nan 8.360 nan 0.000 0.449 80 S N -0.370 115.285 115.700 -0.075 0.000 2.395 80 S HA 0.540 5.012 4.470 0.002 0.000 0.207 80 S C -0.892 173.662 174.600 -0.078 0.000 1.454 80 S CA -0.477 57.683 58.200 -0.066 0.000 1.211 80 S CB 0.568 63.733 63.200 -0.058 0.000 1.093 80 S HN 0.374 nan 8.310 nan 0.000 0.472 81 A N 3.255 126.032 122.820 -0.072 0.000 2.587 81 A HA 0.452 4.773 4.320 0.002 0.000 0.235 81 A C 0.777 178.327 177.584 -0.056 0.000 1.044 81 A CA 0.487 52.483 52.037 -0.069 0.000 0.754 81 A CB -0.178 18.790 19.000 -0.052 0.000 0.968 81 A HN 0.834 nan 8.150 nan 0.000 0.509 82 T N 0.307 114.828 114.554 -0.056 0.000 2.907 82 T HA 0.620 4.971 4.350 0.002 0.000 0.292 82 T C -2.321 172.371 174.700 -0.014 0.000 1.043 82 T CA -1.808 60.268 62.100 -0.040 0.000 1.003 82 T CB 1.890 70.725 68.868 -0.056 0.000 1.084 82 T HN 0.214 nan 8.240 nan 0.000 0.483 83 P HA -0.183 nan 4.420 nan 0.000 0.217 83 P C 1.803 179.114 177.300 0.019 0.000 1.148 83 P CA 1.586 64.691 63.100 0.008 0.000 0.834 83 P CB -0.061 31.641 31.700 0.003 0.000 0.783 84 S N -1.075 114.631 115.700 0.010 0.000 2.474 84 S HA -0.168 4.303 4.470 0.002 0.000 0.235 84 S C 1.677 176.311 174.600 0.058 0.000 0.997 84 S CA 0.777 58.988 58.200 0.019 0.000 0.949 84 S CB -1.036 62.165 63.200 0.001 0.000 0.766 84 S HN 0.296 nan 8.310 nan 0.000 0.517 85 Q N 0.862 120.709 119.800 0.079 0.000 2.403 85 Q HA 0.118 4.459 4.340 0.002 0.000 0.203 85 Q C -0.097 176.058 176.000 0.260 0.000 0.932 85 Q CA 0.239 56.167 55.803 0.208 0.000 0.945 85 Q CB -0.202 28.630 28.738 0.157 0.000 1.045 85 Q HN 0.405 nan 8.270 nan 0.000 0.511 86 T N 1.672 116.312 114.554 0.143 0.000 2.829 86 T HA 0.197 4.548 4.350 0.002 0.000 0.293 86 T C 0.008 174.779 174.700 0.119 0.000 0.970 86 T CA 0.340 62.518 62.100 0.131 0.000 1.168 86 T CB 0.448 69.358 68.868 0.069 0.000 0.911 86 T HN 0.220 nan 8.240 nan 0.000 0.535 87 S N 2.634 118.429 115.700 0.158 0.000 2.655 87 S HA 0.400 4.871 4.470 0.002 0.000 0.263 87 S C -1.836 172.799 174.600 0.057 0.000 1.091 87 S CA -0.856 57.358 58.200 0.023 0.000 0.865 87 S CB 0.443 63.546 63.200 -0.162 0.000 1.146 87 S HN 0.392 nan 8.310 nan 0.000 0.482 88 V N 2.609 122.495 119.914 -0.047 0.000 2.417 88 V HA 0.584 4.705 4.120 0.002 0.000 0.291 88 V C -1.408 174.638 176.094 -0.080 0.000 1.024 88 V CA -0.398 61.919 62.300 0.028 0.000 0.861 88 V CB 0.832 32.718 31.823 0.104 0.000 0.985 88 V HN 0.725 nan 8.190 nan 0.000 0.436 89 Y N 4.131 124.418 120.300 -0.021 0.000 2.360 89 Y HA 0.705 5.256 4.550 0.002 0.000 0.337 89 Y C -0.364 175.605 175.900 0.114 0.000 1.039 89 Y CA -1.030 57.164 58.100 0.157 0.000 1.109 89 Y CB 1.485 39.997 38.460 0.087 0.000 1.201 89 Y HN 0.490 nan 8.280 nan 0.000 0.458 90 F N 1.584 121.885 119.950 0.584 0.000 2.532 90 F HA 0.554 5.082 4.527 0.002 0.000 0.321 90 F C -0.081 175.934 175.800 0.358 0.000 1.089 90 F CA -1.000 57.276 58.000 0.460 0.000 0.926 90 F CB 1.361 40.576 39.000 0.359 0.000 1.168 90 F HN 0.471 nan 8.300 nan 0.000 0.459 91 c N 2.697 121.331 118.600 0.057 0.000 2.391 91 c HA 0.966 5.537 4.570 0.002 0.000 0.339 91 c C -0.325 173.712 174.090 -0.088 0.000 1.205 91 c CA -0.139 55.885 56.329 -0.508 0.000 1.937 91 c CB -0.028 41.910 42.510 -0.953 0.000 2.341 91 c HN 0.981 nan 8.230 nan 0.000 0.516 92 A N 3.142 125.890 122.820 -0.119 0.000 2.515 92 A HA 0.829 5.150 4.320 0.002 0.000 0.296 92 A C -0.769 176.844 177.584 0.047 0.000 1.094 92 A CA -0.292 51.616 52.037 -0.216 0.000 0.718 92 A CB 1.718 20.264 19.000 -0.757 0.000 1.307 92 A HN 1.161 nan 8.150 nan 0.000 0.408 93 S N -0.681 115.078 115.700 0.099 0.000 2.648 93 S HA 0.896 5.367 4.470 0.002 0.000 0.305 93 S C -0.239 174.599 174.600 0.395 0.000 1.094 93 S CA 0.129 58.491 58.200 0.271 0.000 0.983 93 S CB 1.771 65.112 63.200 0.235 0.000 1.101 93 S HN 2.213 nan 8.310 nan 0.000 0.514 94 G N -0.398 108.625 108.800 0.372 0.000 2.733 94 G HA2 0.557 4.519 3.960 0.002 0.000 0.297 94 G HA3 0.557 4.519 3.960 0.002 0.000 0.297 94 G C -0.044 174.680 174.900 -0.293 0.000 1.452 94 G CA 0.011 45.140 45.100 0.048 0.000 0.940 94 G HN 1.305 nan 8.290 nan 0.000 0.547 95 G N -0.428 108.027 108.800 -0.576 0.000 3.159 95 G HA2 0.493 4.454 3.960 0.002 0.000 0.185 95 G HA3 0.493 4.454 3.960 0.002 0.000 0.185 95 G C 0.532 175.300 174.900 -0.221 0.000 1.523 95 G CA 0.891 45.763 45.100 -0.379 0.000 0.752 95 G HN 1.430 nan 8.290 nan 0.000 0.964 96 G N 0.101 108.756 108.800 -0.243 0.000 2.422 96 G HA2 0.533 4.494 3.960 0.002 0.000 0.317 96 G HA3 0.533 4.494 3.960 0.002 0.000 0.317 96 G C 1.247 176.146 174.900 -0.001 0.000 1.210 96 G CA 0.327 45.392 45.100 -0.057 0.000 0.930 96 G HN 1.101 nan 8.290 nan 0.000 0.468 97 G N 2.391 111.186 108.800 -0.007 0.000 3.332 97 G HA2 -0.402 3.559 3.960 0.002 0.000 0.364 97 G HA3 -0.402 3.559 3.960 0.002 0.000 0.364 97 G C 1.234 176.117 174.900 -0.028 0.000 2.093 97 G CA 2.045 47.139 45.100 -0.011 0.000 2.362 97 G HN 1.601 nan 8.290 nan 0.000 0.918 98 T N -0.882 113.659 114.554 -0.023 0.000 2.899 98 T HA 0.641 4.992 4.350 0.002 0.000 0.284 98 T C -0.143 174.477 174.700 -0.134 0.000 1.004 98 T CA -1.002 61.027 62.100 -0.118 0.000 1.043 98 T CB 1.974 70.707 68.868 -0.225 0.000 1.013 98 T HN 0.139 nan 8.240 nan 0.000 0.518 99 L N 2.295 123.367 121.223 -0.252 0.000 2.282 99 L HA 0.370 4.711 4.340 0.002 0.000 0.288 99 L C -0.776 175.868 176.870 -0.376 0.000 1.033 99 L CA -0.853 53.813 54.840 -0.290 0.000 0.807 99 L CB 0.550 42.288 42.059 -0.535 0.000 1.209 99 L HN 0.777 nan 8.230 nan 0.000 0.423 100 Y N 3.723 123.946 120.300 -0.129 0.000 2.504 100 Y HA 0.345 4.896 4.550 0.001 0.000 0.339 100 Y C 0.339 176.186 175.900 -0.087 0.000 0.974 100 Y CA -0.397 57.694 58.100 -0.015 0.000 1.232 100 Y CB 0.565 39.064 38.460 0.065 0.000 1.108 100 Y HN 0.356 nan 8.280 nan 0.000 0.509 101 F N 1.118 121.115 119.950 0.077 0.000 2.390 101 F HA 0.510 5.038 4.527 0.002 0.000 0.307 101 F C 1.250 177.132 175.800 0.137 0.000 1.227 101 F CA 0.009 58.062 58.000 0.089 0.000 1.179 101 F CB 0.524 39.530 39.000 0.010 0.000 1.280 101 F HN 0.466 nan 8.300 nan 0.000 0.548 102 G N -0.714 108.325 108.800 0.399 0.000 2.667 102 G HA2 0.494 4.455 3.960 0.002 0.000 0.310 102 G HA3 0.494 4.455 3.960 0.002 0.000 0.310 102 G C 0.406 175.494 174.900 0.313 0.000 1.259 102 G CA -0.354 44.901 45.100 0.257 0.000 1.019 102 G HN 0.819 nan 8.290 nan 0.000 0.496 103 A N -1.192 121.736 122.820 0.180 0.000 1.917 103 A HA 0.427 4.748 4.320 0.002 0.000 0.219 103 A C 1.608 179.229 177.584 0.061 0.000 1.182 103 A CA 2.307 54.434 52.037 0.150 0.000 0.633 103 A CB -0.971 18.078 19.000 0.081 0.000 0.819 103 A HN 2.632 nan 8.150 nan 0.000 0.448 104 G N -4.079 104.619 108.800 -0.170 0.000 2.515 104 G HA2 0.331 4.292 3.960 0.002 0.000 0.686 104 G HA3 0.331 4.292 3.960 0.002 0.000 0.686 104 G C -0.621 174.100 174.900 -0.299 0.000 1.274 104 G CA -0.351 44.300 45.100 -0.748 0.000 0.874 104 G HN 0.788 nan 8.290 nan 0.000 0.631 105 T N 1.231 115.640 114.554 -0.242 0.000 2.928 105 T HA 0.604 4.955 4.350 0.002 0.000 0.296 105 T C 0.101 174.820 174.700 0.032 0.000 1.000 105 T CA -0.717 61.366 62.100 -0.029 0.000 0.989 105 T CB 1.400 70.305 68.868 0.062 0.000 1.005 105 T HN 0.651 nan 8.240 nan 0.000 0.442 106 R N 2.172 122.690 120.500 0.030 0.000 2.221 106 R HA 0.581 4.922 4.340 0.002 0.000 0.327 106 R C -0.921 175.423 176.300 0.074 0.000 1.033 106 R CA -0.768 55.370 56.100 0.063 0.000 0.887 106 R CB 0.852 31.176 30.300 0.040 0.000 1.057 106 R HN 0.347 nan 8.270 nan 0.000 0.455 107 L N 1.698 122.998 121.223 0.129 0.000 2.362 107 L HA 0.456 4.797 4.340 0.002 0.000 0.275 107 L C -0.911 176.018 176.870 0.099 0.000 0.998 107 L CA -0.039 54.858 54.840 0.095 0.000 0.820 107 L CB 2.208 44.320 42.059 0.089 0.000 1.270 107 L HN 0.481 nan 8.230 nan 0.000 0.415 108 S N 4.016 119.748 115.700 0.054 0.000 2.605 108 S HA 0.736 5.207 4.470 0.002 0.000 0.308 108 S C -1.200 173.417 174.600 0.028 0.000 1.113 108 S CA -0.546 57.682 58.200 0.045 0.000 1.049 108 S CB 1.204 64.424 63.200 0.033 0.000 1.001 108 S HN 0.460 nan 8.310 nan 0.000 0.480 109 V N 7.278 127.210 119.914 0.030 0.000 2.333 109 V HA 0.411 4.532 4.120 0.002 0.000 0.274 109 V C 0.517 176.617 176.094 0.010 0.000 1.028 109 V CA -0.502 61.806 62.300 0.014 0.000 0.851 109 V CB 0.596 32.427 31.823 0.014 0.000 1.000 109 V HN 0.838 nan 8.190 nan 0.000 0.456 110 L N 2.830 124.055 121.223 0.004 0.000 2.867 110 L HA 0.505 4.846 4.340 0.002 0.000 0.158 110 L C 1.210 178.079 176.870 -0.001 0.000 1.387 110 L CA 0.171 55.013 54.840 0.003 0.000 1.696 110 L CB -0.002 42.058 42.059 0.002 0.000 2.480 110 L HN 0.845 nan 8.230 nan 0.000 0.522 111 S N -0.792 114.907 115.700 -0.002 0.000 3.538 111 S HA -0.266 4.206 4.470 0.002 0.000 0.640 111 S C -0.024 174.575 174.600 -0.003 0.000 2.388 111 S CA 0.356 58.554 58.200 -0.003 0.000 2.560 111 S CB -0.975 62.221 63.200 -0.007 0.000 0.328 111 S HN 1.548 nan 8.310 nan 0.000 1.791 112 S N -0.519 115.179 115.700 -0.004 0.000 3.898 112 S HA 0.238 4.709 4.470 0.002 0.000 0.688 112 S C -0.122 174.477 174.600 -0.002 0.000 0.563 112 S CA 0.867 59.064 58.200 -0.004 0.000 1.414 112 S CB -1.920 61.278 63.200 -0.004 0.000 0.798 112 S HN 2.221 nan 8.310 nan 0.000 0.944 113 A N 0.000 122.819 122.820 -0.002 0.000 2.254 113 A HA 0.000 4.321 4.320 0.002 0.000 0.244 113 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 113 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486