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 2c3w_1_D DATA FIRST_RESID 9 DATA SEQUENCE ATDITIYYKT GWTHPHIHYS LNQGAWTTLP GVPLTKSEYE GYVKVTIEAE DATA SEQUENCE EGSQLRAAFN NGSGQWDNNQ GRDYDFSSGV HTLADGRILS GTP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.594 177.584 0.017 0.000 1.274 9 A CA 0.000 52.046 52.037 0.014 0.000 0.836 9 A CB 0.000 19.012 19.000 0.021 0.000 0.831 10 T N -1.605 112.957 114.554 0.012 0.000 3.272 10 T HA 0.276 4.626 4.350 0.000 0.000 0.247 10 T C 0.206 174.910 174.700 0.006 0.000 0.990 10 T CA 0.819 62.925 62.100 0.009 0.000 1.213 10 T CB -0.400 68.471 68.868 0.004 0.000 1.124 10 T HN 0.476 nan 8.240 nan 0.000 0.401 11 D N 1.497 121.895 120.400 -0.002 0.000 2.400 11 D HA 0.312 4.953 4.640 0.000 0.000 0.238 11 D C -0.271 176.023 176.300 -0.010 0.000 1.157 11 D CA -0.043 53.947 54.000 -0.017 0.000 0.889 11 D CB 0.689 41.475 40.800 -0.024 0.000 1.199 11 D HN 0.439 nan 8.370 nan 0.000 0.436 12 I N 1.678 122.226 120.570 -0.038 0.000 2.291 12 I HA 0.074 4.244 4.170 0.000 0.000 0.290 12 I C 0.279 176.347 176.117 -0.081 0.000 1.050 12 I CA -0.107 61.175 61.300 -0.030 0.000 1.245 12 I CB 0.635 38.594 38.000 -0.068 0.000 1.405 12 I HN -0.037 nan 8.210 nan 0.000 0.478 13 T N 7.544 122.077 114.554 -0.035 0.000 2.767 13 T HA 0.617 4.968 4.350 0.000 0.000 0.284 13 T C -0.091 174.565 174.700 -0.074 0.000 0.973 13 T CA -0.239 61.809 62.100 -0.087 0.000 0.996 13 T CB 0.996 69.833 68.868 -0.052 0.000 0.927 13 T HN 0.271 nan 8.240 nan 0.000 0.456 14 I N 3.316 123.767 120.570 -0.199 0.000 2.466 14 I HA 0.391 4.561 4.170 0.000 0.000 0.289 14 I C -1.061 174.949 176.117 -0.177 0.000 1.026 14 I CA -1.004 60.184 61.300 -0.186 0.000 1.078 14 I CB 1.652 39.393 38.000 -0.432 0.000 1.249 14 I HN 0.585 nan 8.210 nan 0.000 0.429 15 Y N 5.227 125.546 120.300 0.031 0.000 2.361 15 Y HA 0.486 5.036 4.550 0.000 0.000 0.332 15 Y C -0.659 175.362 175.900 0.203 0.000 1.101 15 Y CA -0.473 57.690 58.100 0.105 0.000 1.137 15 Y CB 1.561 40.027 38.460 0.010 0.000 1.207 15 Y HN 0.404 nan 8.280 nan 0.000 0.463 16 Y N 3.183 123.608 120.300 0.208 0.000 2.361 16 Y HA 0.309 4.859 4.550 -0.000 0.000 0.328 16 Y C -0.863 174.960 175.900 -0.127 0.000 1.044 16 Y CA -1.965 56.099 58.100 -0.060 0.000 1.085 16 Y CB 1.277 39.566 38.460 -0.284 0.000 1.194 16 Y HN 0.558 nan 8.280 nan 0.000 0.438 17 K N 4.756 124.673 120.400 -0.805 0.000 2.310 17 K HA 0.457 4.777 4.320 0.000 0.000 0.290 17 K C -1.017 174.853 176.600 -1.216 0.000 1.077 17 K CA 0.306 55.869 56.287 -1.206 0.000 0.922 17 K CB 0.379 32.202 32.500 -1.128 0.000 1.057 17 K HN 0.815 nan 8.250 nan 0.000 0.479 18 T N 1.697 115.719 114.554 -0.888 0.000 2.942 18 T HA 0.398 4.748 4.350 0.000 0.000 0.327 18 T C 0.281 174.734 174.700 -0.412 0.000 1.360 18 T CA -0.391 61.253 62.100 -0.759 0.000 1.055 18 T CB 1.367 69.758 68.868 -0.795 0.000 1.261 18 T HN 0.576 nan 8.240 nan 0.000 0.485 19 G N 1.330 109.918 108.800 -0.355 0.000 3.126 19 G HA2 0.193 4.153 3.960 0.000 0.000 0.224 19 G HA3 0.193 4.153 3.960 0.000 0.000 0.224 19 G C 0.230 175.139 174.900 0.015 0.000 1.142 19 G CA -0.312 44.697 45.100 -0.152 0.000 0.759 19 G HN 0.536 nan 8.290 nan 0.000 0.550 20 W N 1.197 122.472 121.300 -0.042 0.000 2.170 20 W HA 0.242 4.902 4.660 -0.000 0.000 0.342 20 W C 1.303 177.802 176.519 -0.033 0.000 1.294 20 W CA -0.339 57.007 57.345 0.001 0.000 1.246 20 W CB 0.204 29.702 29.460 0.063 0.000 1.156 20 W HN -0.089 nan 8.180 nan 0.000 0.572 21 T N 1.364 116.018 114.554 0.167 0.000 2.812 21 T HA -0.111 4.239 4.350 0.000 0.000 0.264 21 T C 0.560 175.054 174.700 -0.343 0.000 1.042 21 T CA 1.286 63.317 62.100 -0.115 0.000 1.140 21 T CB -0.144 68.629 68.868 -0.158 0.000 0.870 21 T HN 0.237 nan 8.240 nan 0.000 0.445 22 H N 1.333 120.473 119.070 0.116 0.000 2.317 22 H HA 0.269 4.825 4.556 0.000 0.000 0.231 22 H C -2.764 172.644 175.328 0.133 0.000 1.442 22 H CA -2.084 54.019 56.048 0.092 0.000 1.336 22 H CB 0.391 30.220 29.762 0.111 0.000 1.533 22 H HN 0.301 nan 8.280 nan 0.000 0.522 23 P HA 0.138 nan 4.420 nan 0.000 0.276 23 P C -0.319 177.050 177.300 0.115 0.000 1.230 23 P CA -0.015 63.294 63.100 0.349 0.000 0.776 23 P CB 1.313 33.296 31.700 0.472 0.000 0.888 24 H N 0.711 119.881 119.070 0.167 0.000 2.747 24 H HA 0.569 5.125 4.556 0.000 0.000 0.371 24 H C -0.480 174.911 175.328 0.105 0.000 1.161 24 H CA -0.771 55.334 56.048 0.095 0.000 1.167 24 H CB 1.900 31.647 29.762 -0.025 0.000 1.732 24 H HN 0.320 nan 8.280 nan 0.000 0.544 25 I N 2.219 122.894 120.570 0.174 0.000 2.339 25 I HA 0.219 4.389 4.170 0.000 0.000 0.290 25 I C -0.912 175.337 176.117 0.220 0.000 0.994 25 I CA -0.651 60.633 61.300 -0.026 0.000 1.191 25 I CB 0.305 38.203 38.000 -0.171 0.000 1.343 25 I HN 0.668 nan 8.210 nan 0.000 0.458 26 H N 7.775 126.917 119.070 0.120 0.000 2.504 26 H HA 0.528 5.084 4.556 0.000 0.000 0.322 26 H C -1.665 173.892 175.328 0.383 0.000 1.055 26 H CA -0.266 55.937 56.048 0.258 0.000 1.231 26 H CB 0.737 30.753 29.762 0.424 0.000 1.417 26 H HN 0.493 nan 8.280 nan 0.000 0.472 27 Y N 1.085 121.332 120.300 -0.090 0.000 2.625 27 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 27 Y C -1.379 174.039 175.900 -0.804 0.000 1.123 27 Y CA -1.302 56.567 58.100 -0.384 0.000 1.046 27 Y CB 1.006 39.313 38.460 -0.254 0.000 1.299 27 Y HN 0.531 nan 8.280 nan 0.000 0.464 28 S N 2.601 117.655 115.700 -1.077 0.000 2.530 28 S HA 0.560 5.030 4.470 0.000 0.000 0.322 28 S C -1.678 172.734 174.600 -0.314 0.000 1.085 28 S CA -0.584 57.048 58.200 -0.947 0.000 1.096 28 S CB 0.544 62.797 63.200 -1.579 0.000 0.988 28 S HN 0.793 nan 8.310 nan 0.000 0.466 29 L N 5.890 127.066 121.223 -0.079 0.000 2.265 29 L HA 0.529 4.869 4.340 0.000 0.000 0.288 29 L C 0.245 177.075 176.870 -0.066 0.000 1.058 29 L CA 0.650 55.478 54.840 -0.021 0.000 0.809 29 L CB 0.051 42.152 42.059 0.071 0.000 1.179 29 L HN 0.857 nan 8.230 nan 0.000 0.429 30 N N 4.749 123.413 118.700 -0.060 0.000 2.725 30 N HA -0.222 4.518 4.740 0.000 0.000 0.251 30 N C -0.237 175.241 175.510 -0.054 0.000 1.031 30 N CA 1.058 54.081 53.050 -0.043 0.000 0.720 30 N CB -0.554 37.919 38.487 -0.025 0.000 0.930 30 N HN 0.787 nan 8.380 nan 0.000 0.543 31 Q N -4.406 115.344 119.800 -0.084 0.000 2.439 31 Q HA -0.206 4.135 4.340 0.000 0.000 0.247 31 Q C 0.967 176.921 176.000 -0.076 0.000 0.899 31 Q CA 1.762 57.520 55.803 -0.075 0.000 1.201 31 Q CB -1.926 26.796 28.738 -0.026 0.000 1.608 31 Q HN 0.722 nan 8.270 nan 0.000 0.563 32 G N -0.039 108.697 108.800 -0.106 0.000 2.531 32 G HA2 0.616 4.576 3.960 0.000 0.000 0.253 32 G HA3 0.616 4.576 3.960 0.000 0.000 0.253 32 G C -0.093 174.732 174.900 -0.124 0.000 1.439 32 G CA -0.068 44.981 45.100 -0.085 0.000 1.056 32 G HN 0.454 nan 8.290 nan 0.000 0.555 33 A N -1.271 121.505 122.820 -0.073 0.000 2.531 33 A HA 0.359 4.679 4.320 0.000 0.000 0.236 33 A C -0.454 177.041 177.584 -0.149 0.000 1.062 33 A CA -0.075 51.942 52.037 -0.034 0.000 0.760 33 A CB -0.203 18.797 19.000 0.001 0.000 0.995 33 A HN 0.448 nan 8.150 nan 0.000 0.501 34 W N 1.327 122.569 121.300 -0.097 0.000 2.190 34 W HA 0.352 5.012 4.660 -0.000 0.000 0.330 34 W C 1.287 177.705 176.519 -0.169 0.000 1.299 34 W CA 0.699 57.931 57.345 -0.187 0.000 1.215 34 W CB 0.410 29.774 29.460 -0.160 0.000 1.147 34 W HN 0.855 nan 8.180 nan 0.000 0.563 35 T N -0.275 114.214 114.554 -0.109 0.000 2.908 35 T HA 0.040 4.390 4.350 0.000 0.000 0.325 35 T C 0.389 175.205 174.700 0.193 0.000 1.092 35 T CA -0.689 61.373 62.100 -0.064 0.000 1.125 35 T CB 0.157 68.888 68.868 -0.228 0.000 1.016 35 T HN 0.376 nan 8.240 nan 0.000 0.550 36 T N 3.415 118.024 114.554 0.091 0.000 2.908 36 T HA 0.176 4.526 4.350 0.000 0.000 0.301 36 T C 0.707 175.444 174.700 0.062 0.000 1.019 36 T CA -0.370 61.778 62.100 0.081 0.000 1.152 36 T CB -0.143 68.745 68.868 0.032 0.000 0.966 36 T HN 0.424 nan 8.240 nan 0.000 0.540 37 L N 5.819 127.032 121.223 -0.015 0.000 2.461 37 L HA 0.186 4.526 4.340 0.000 0.000 0.272 37 L C -0.562 176.232 176.870 -0.128 0.000 1.197 37 L CA -1.418 53.342 54.840 -0.134 0.000 0.836 37 L CB 0.290 42.252 42.059 -0.162 0.000 1.105 37 L HN 0.566 nan 8.230 nan 0.000 0.477 38 P HA 0.148 nan 4.420 nan 0.000 0.255 38 P C 0.476 177.682 177.300 -0.158 0.000 1.301 38 P CA 0.541 63.451 63.100 -0.316 0.000 0.817 38 P CB 0.474 31.822 31.700 -0.586 0.000 1.259 39 G N -0.573 108.239 108.800 0.020 0.000 2.472 39 G HA2 -0.143 3.817 3.960 0.000 0.000 0.205 39 G HA3 -0.143 3.817 3.960 0.000 0.000 0.205 39 G C -1.177 173.874 174.900 0.253 0.000 1.270 39 G CA -0.474 44.734 45.100 0.180 0.000 0.974 39 G HN 0.067 nan 8.290 nan 0.000 0.542 40 V N 2.966 123.043 119.914 0.271 0.000 2.427 40 V HA 0.564 4.684 4.120 0.000 0.000 0.286 40 V C -1.683 174.496 176.094 0.142 0.000 1.034 40 V CA -1.027 61.412 62.300 0.231 0.000 0.893 40 V CB 1.683 33.652 31.823 0.244 0.000 0.982 40 V HN 0.688 nan 8.190 nan 0.000 0.452 41 P HA 0.242 nan 4.420 nan 0.000 0.271 41 P C -0.850 176.397 177.300 -0.089 0.000 1.216 41 P CA -0.174 62.749 63.100 -0.295 0.000 0.776 41 P CB 0.619 32.171 31.700 -0.247 0.000 0.881 42 L N 2.385 123.574 121.223 -0.056 0.000 2.343 42 L HA 0.543 4.883 4.340 0.000 0.000 0.275 42 L C 1.347 178.223 176.870 0.010 0.000 1.056 42 L CA 0.086 54.943 54.840 0.028 0.000 0.804 42 L CB 1.143 43.285 42.059 0.138 0.000 1.203 42 L HN 0.459 nan 8.230 nan 0.000 0.440 43 T N -1.684 112.877 114.554 0.011 0.000 2.807 43 T HA 0.411 4.762 4.350 0.000 0.000 0.277 43 T C -0.273 174.445 174.700 0.031 0.000 1.006 43 T CA -1.065 61.041 62.100 0.010 0.000 1.006 43 T CB 0.969 69.836 68.868 -0.002 0.000 1.274 43 T HN 0.417 nan 8.240 nan 0.000 0.569 44 K N 0.865 121.282 120.400 0.028 0.000 2.436 44 K HA 0.301 4.621 4.320 0.000 0.000 0.275 44 K C 0.214 176.857 176.600 0.071 0.000 0.999 44 K CA -0.204 56.111 56.287 0.046 0.000 0.980 44 K CB 0.195 32.710 32.500 0.026 0.000 0.919 44 K HN 0.811 nan 8.250 nan 0.000 0.484 45 S N 1.679 117.455 115.700 0.127 0.000 2.751 45 S HA 0.208 4.678 4.470 0.000 0.000 0.310 45 S C 0.498 175.142 174.600 0.074 0.000 1.128 45 S CA -0.700 57.617 58.200 0.194 0.000 0.931 45 S CB 1.396 64.876 63.200 0.466 0.000 1.177 45 S HN 0.729 nan 8.310 nan 0.000 0.530 46 E N -0.218 119.937 120.200 -0.075 0.000 2.489 46 E HA 0.048 4.398 4.350 0.000 0.000 0.193 46 E C -0.986 175.256 176.600 -0.596 0.000 1.057 46 E CA 0.108 56.285 56.400 -0.372 0.000 0.866 46 E CB -0.464 28.962 29.700 -0.457 0.000 0.916 46 E HN 0.704 nan 8.360 nan 0.000 0.500 47 Y N 1.535 121.863 120.300 0.047 0.000 2.345 47 Y HA 0.289 4.839 4.550 0.001 0.000 0.331 47 Y C 0.289 176.277 175.900 0.146 0.000 0.959 47 Y CA -1.285 56.831 58.100 0.026 0.000 1.204 47 Y CB 1.143 39.515 38.460 -0.147 0.000 1.135 47 Y HN -0.065 nan 8.280 nan 0.000 0.477 48 E N 2.019 122.339 120.200 0.201 0.000 2.529 48 E HA 0.231 4.581 4.350 0.000 0.000 0.259 48 E C 1.129 177.853 176.600 0.207 0.000 0.966 48 E CA 1.456 57.945 56.400 0.148 0.000 0.937 48 E CB 0.139 29.885 29.700 0.077 0.000 0.923 48 E HN 0.986 nan 8.360 nan 0.000 0.468 49 G N 3.101 111.949 108.800 0.080 0.000 2.176 49 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 49 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 49 G C -0.630 174.107 174.900 -0.273 0.000 0.979 49 G CA 0.350 45.385 45.100 -0.108 0.000 0.641 49 G HN 0.500 nan 8.290 nan 0.000 0.530 50 Y N -0.446 119.862 120.300 0.012 0.000 2.485 50 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 50 Y C 0.599 176.560 175.900 0.101 0.000 0.998 50 Y CA -0.550 57.576 58.100 0.044 0.000 1.059 50 Y CB 2.226 40.768 38.460 0.137 0.000 1.234 50 Y HN 0.563 nan 8.280 nan 0.000 0.461 51 V N -0.116 119.942 119.914 0.241 0.000 3.166 51 V HA 0.919 5.039 4.120 0.000 0.000 0.317 51 V C -1.113 175.088 176.094 0.179 0.000 1.136 51 V CA -1.232 61.183 62.300 0.192 0.000 1.035 51 V CB 2.070 33.982 31.823 0.148 0.000 1.110 51 V HN 0.840 nan 8.190 nan 0.000 0.450 52 K N 0.259 120.683 120.400 0.041 0.000 2.533 52 K HA 0.895 5.215 4.320 0.000 0.000 0.272 52 K C -1.850 174.676 176.600 -0.123 0.000 0.985 52 K CA -0.842 55.350 56.287 -0.159 0.000 0.876 52 K CB 2.407 34.592 32.500 -0.525 0.000 1.452 52 K HN 0.973 nan 8.250 nan 0.000 0.439 53 V N 0.384 120.190 119.914 -0.181 0.000 3.048 53 V HA 0.577 4.697 4.120 0.000 0.000 0.303 53 V C -1.725 174.266 176.094 -0.172 0.000 1.214 53 V CA -0.217 62.005 62.300 -0.130 0.000 0.984 53 V CB 2.740 34.519 31.823 -0.073 0.000 1.054 53 V HN 0.958 nan 8.190 nan 0.000 0.430 54 T N 6.933 121.410 114.554 -0.129 0.000 2.809 54 T HA 0.579 4.929 4.350 0.000 0.000 0.284 54 T C -0.791 173.840 174.700 -0.114 0.000 0.992 54 T CA -0.236 61.791 62.100 -0.122 0.000 0.957 54 T CB 0.859 69.674 68.868 -0.087 0.000 0.942 54 T HN 0.414 nan 8.240 nan 0.000 0.439 55 I N 2.994 123.469 120.570 -0.159 0.000 2.321 55 I HA 0.287 4.457 4.170 0.000 0.000 0.291 55 I C 0.764 176.819 176.117 -0.103 0.000 0.998 55 I CA -1.234 59.960 61.300 -0.177 0.000 1.227 55 I CB 0.970 38.734 38.000 -0.393 0.000 1.368 55 I HN 0.717 nan 8.210 nan 0.000 0.466 56 E N 5.140 125.310 120.200 -0.051 0.000 2.415 56 E HA 0.444 4.794 4.350 0.000 0.000 0.263 56 E C -0.803 175.781 176.600 -0.027 0.000 0.995 56 E CA -0.106 56.277 56.400 -0.028 0.000 0.915 56 E CB 0.701 30.397 29.700 -0.006 0.000 0.951 56 E HN 0.787 nan 8.360 nan 0.000 0.449 57 A N 4.460 127.266 122.820 -0.022 0.000 2.608 57 A HA 0.319 4.639 4.320 0.000 0.000 0.292 57 A C -0.994 176.586 177.584 -0.007 0.000 1.066 57 A CA -0.813 51.214 52.037 -0.016 0.000 0.676 57 A CB 1.234 20.218 19.000 -0.027 0.000 1.277 57 A HN 0.701 nan 8.150 nan 0.000 0.413 58 E N 0.972 121.170 120.200 -0.003 0.000 2.349 58 E HA 0.267 4.617 4.350 0.000 0.000 0.262 58 E C 0.078 176.681 176.600 0.005 0.000 1.088 58 E CA -0.400 56.001 56.400 0.002 0.000 0.899 58 E CB 0.780 30.481 29.700 0.002 0.000 1.044 58 E HN 0.756 nan 8.360 nan 0.000 0.420 59 E N 0.149 120.354 120.200 0.007 0.000 2.534 59 E HA -0.042 4.308 4.350 0.000 0.000 0.264 59 E C 0.453 177.061 176.600 0.013 0.000 0.981 59 E CA 0.556 56.963 56.400 0.012 0.000 0.948 59 E CB 0.121 29.828 29.700 0.011 0.000 0.934 59 E HN 0.709 nan 8.360 nan 0.000 0.459 60 G N 2.669 111.481 108.800 0.020 0.000 2.147 60 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 60 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 60 G C 0.007 174.917 174.900 0.017 0.000 1.005 60 G CA 0.224 45.336 45.100 0.020 0.000 0.713 60 G HN 0.565 nan 8.290 nan 0.000 0.515 61 S N -0.811 114.900 115.700 0.018 0.000 2.632 61 S HA 0.690 5.160 4.470 0.000 0.000 0.271 61 S C 0.129 174.739 174.600 0.018 0.000 1.260 61 S CA -0.112 58.094 58.200 0.010 0.000 1.010 61 S CB 1.884 65.084 63.200 -0.000 0.000 0.965 61 S HN 0.627 nan 8.310 nan 0.000 0.534 62 Q N 0.399 120.202 119.800 0.005 0.000 2.421 62 Q HA 0.690 5.031 4.340 0.000 0.000 0.280 62 Q C -1.905 174.090 176.000 -0.008 0.000 1.085 62 Q CA -0.848 54.961 55.803 0.010 0.000 0.807 62 Q CB 1.300 30.041 28.738 0.003 0.000 1.405 62 Q HN 0.552 nan 8.270 nan 0.000 0.419 63 L N -1.215 120.016 121.223 0.012 0.000 2.376 63 L HA 0.751 5.091 4.340 0.000 0.000 0.258 63 L C -1.343 175.548 176.870 0.035 0.000 1.013 63 L CA -0.803 54.025 54.840 -0.020 0.000 0.822 63 L CB 2.029 44.038 42.059 -0.083 0.000 1.388 63 L HN 0.507 nan 8.230 nan 0.000 0.413 64 R N 1.109 121.581 120.500 -0.047 0.000 2.393 64 R HA 0.934 5.274 4.340 0.000 0.000 0.310 64 R C -0.902 175.437 176.300 0.065 0.000 0.968 64 R CA -0.520 55.598 56.100 0.030 0.000 0.867 64 R CB 1.911 32.214 30.300 0.005 0.000 1.124 64 R HN 1.001 nan 8.270 nan 0.000 0.450 65 A N 1.446 124.439 122.820 0.288 0.000 2.515 65 A HA 0.860 5.180 4.320 0.000 0.000 0.298 65 A C -1.487 176.339 177.584 0.402 0.000 1.059 65 A CA -0.674 51.539 52.037 0.294 0.000 0.698 65 A CB 2.037 21.126 19.000 0.148 0.000 1.289 65 A HN 0.724 nan 8.150 nan 0.000 0.404 66 A N 0.706 123.731 122.820 0.342 0.000 2.414 66 A HA 0.847 5.167 4.320 0.000 0.000 0.306 66 A C -1.272 176.498 177.584 0.311 0.000 1.054 66 A CA -0.426 51.915 52.037 0.506 0.000 0.724 66 A CB 0.734 20.091 19.000 0.596 0.000 1.267 66 A HN 0.756 nan 8.150 nan 0.000 0.418 67 F N 2.218 122.495 119.950 0.545 0.000 2.458 67 F HA 0.571 5.097 4.527 -0.000 0.000 0.330 67 F C 0.841 176.812 175.800 0.285 0.000 1.082 67 F CA -0.244 57.946 58.000 0.317 0.000 0.995 67 F CB 2.036 41.024 39.000 -0.019 0.000 1.170 67 F HN 0.781 nan 8.300 nan 0.000 0.478 68 N N 0.255 118.988 118.700 0.055 0.000 2.732 68 N HA 0.175 4.915 4.740 0.000 0.000 0.259 68 N C -1.185 173.859 175.510 -0.777 0.000 1.402 68 N CA -0.850 51.776 53.050 -0.707 0.000 0.829 68 N CB 1.647 39.143 38.487 -1.653 0.000 1.495 68 N HN 0.764 nan 8.380 nan 0.000 0.511 69 N N -1.447 116.456 118.700 -1.329 0.000 2.314 69 N HA 0.203 4.943 4.740 0.000 0.000 0.200 69 N C 0.952 176.226 175.510 -0.393 0.000 1.135 69 N CA 0.230 52.673 53.050 -1.013 0.000 0.835 69 N CB 0.134 37.645 38.487 -1.625 0.000 0.989 69 N HN 0.881 nan 8.380 nan 0.000 0.478 70 G N -0.371 108.193 108.800 -0.393 0.000 2.225 70 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 70 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 70 G C 0.411 175.104 174.900 -0.345 0.000 0.988 70 G CA 0.355 45.239 45.100 -0.360 0.000 0.625 70 G HN 0.400 nan 8.290 nan 0.000 0.527 71 S N -0.116 115.379 115.700 -0.342 0.000 2.835 71 S HA 0.508 4.978 4.470 0.000 0.000 0.248 71 S C 1.430 175.898 174.600 -0.220 0.000 1.070 71 S CA 0.937 58.993 58.200 -0.239 0.000 1.090 71 S CB 0.548 63.644 63.200 -0.174 0.000 0.978 71 S HN 2.132 nan 8.310 nan 0.000 0.510 72 G N 1.532 110.167 108.800 -0.274 0.000 2.179 72 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 72 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 72 G C -0.138 174.726 174.900 -0.060 0.000 0.977 72 G CA -0.177 44.867 45.100 -0.094 0.000 0.641 72 G HN 0.450 nan 8.290 nan 0.000 0.533 73 Q N -0.617 119.017 119.800 -0.275 0.000 2.257 73 Q HA 0.594 4.934 4.340 0.000 0.000 0.255 73 Q C -0.422 175.406 176.000 -0.286 0.000 0.920 73 Q CA -0.175 55.544 55.803 -0.140 0.000 0.927 73 Q CB 1.092 29.746 28.738 -0.139 0.000 1.229 73 Q HN 0.461 nan 8.270 nan 0.000 0.433 74 W N 0.690 122.077 121.300 0.145 0.000 2.719 74 W HA 0.319 4.979 4.660 0.001 0.000 0.352 74 W C -0.237 176.615 176.519 0.555 0.000 1.085 74 W CA -0.522 57.002 57.345 0.299 0.000 1.187 74 W CB 1.399 30.972 29.460 0.188 0.000 1.417 74 W HN 0.409 nan 8.180 nan 0.000 0.557 75 D N 1.559 122.527 120.400 0.948 0.000 2.389 75 D HA 0.141 4.781 4.640 0.000 0.000 0.256 75 D C -0.229 176.549 176.300 0.797 0.000 1.239 75 D CA -0.404 54.064 54.000 0.780 0.000 0.925 75 D CB 0.211 41.454 40.800 0.739 0.000 1.145 75 D HN 0.417 nan 8.370 nan 0.000 0.542 76 N N 2.742 121.754 118.700 0.520 0.000 2.291 76 N HA 0.117 4.858 4.740 0.000 0.000 0.244 76 N C -0.138 175.346 175.510 -0.044 0.000 1.216 76 N CA -0.526 52.703 53.050 0.298 0.000 0.879 76 N CB -0.185 38.408 38.487 0.177 0.000 1.167 76 N HN 0.247 nan 8.380 nan 0.000 0.515 77 N N 2.149 120.770 118.700 -0.131 0.000 2.727 77 N HA -0.233 4.507 4.740 0.000 0.000 0.251 77 N C -0.783 174.639 175.510 -0.147 0.000 1.040 77 N CA 0.956 53.783 53.050 -0.373 0.000 0.712 77 N CB -1.058 36.755 38.487 -1.124 0.000 0.912 77 N HN 0.364 nan 8.380 nan 0.000 0.545 78 Q N -2.058 117.729 119.800 -0.021 0.000 2.475 78 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 78 Q C 1.241 177.223 176.000 -0.030 0.000 1.234 78 Q CA 2.086 57.886 55.803 -0.006 0.000 0.873 78 Q CB -2.222 26.512 28.738 -0.008 0.000 1.256 78 Q HN 1.506 nan 8.270 nan 0.000 0.475 79 G N -0.664 108.114 108.800 -0.037 0.000 2.179 79 G HA2 -0.403 3.557 3.960 0.000 0.000 0.260 79 G HA3 -0.403 3.557 3.960 0.000 0.000 0.260 79 G C 0.867 175.723 174.900 -0.073 0.000 0.977 79 G CA 0.626 45.690 45.100 -0.060 0.000 0.641 79 G HN 0.475 nan 8.290 nan 0.000 0.533 80 R N 0.595 121.042 120.500 -0.088 0.000 2.280 80 R HA 0.263 4.603 4.340 0.000 0.000 0.195 80 R C 0.430 176.685 176.300 -0.074 0.000 0.935 80 R CA 0.247 56.298 56.100 -0.080 0.000 1.033 80 R CB 0.013 30.260 30.300 -0.090 0.000 0.964 80 R HN 0.478 nan 8.270 nan 0.000 0.489 81 D N -1.269 119.066 120.400 -0.108 0.000 10.852 81 D HA -0.230 4.410 4.640 0.000 0.000 0.361 81 D C -0.910 175.291 176.300 -0.165 0.000 3.101 81 D CA 1.011 54.986 54.000 -0.042 0.000 2.575 81 D CB -0.390 40.509 40.800 0.165 0.000 1.168 81 D HN -0.016 nan 8.370 nan 0.000 0.953 82 Y N -0.114 120.300 120.300 0.190 0.000 2.420 82 Y HA 0.390 4.940 4.550 0.001 0.000 0.334 82 Y C 0.639 176.497 175.900 -0.070 0.000 1.094 82 Y CA -0.471 57.655 58.100 0.044 0.000 1.126 82 Y CB 1.282 39.858 38.460 0.194 0.000 1.217 82 Y HN 0.034 nan 8.280 nan 0.000 0.462 83 D N 2.713 123.028 120.400 -0.142 0.000 2.278 83 D HA 0.386 5.026 4.640 0.000 0.000 0.245 83 D C -1.260 174.782 176.300 -0.429 0.000 1.052 83 D CA -0.100 53.808 54.000 -0.153 0.000 0.834 83 D CB 1.488 42.228 40.800 -0.099 0.000 1.194 83 D HN 0.254 nan 8.370 nan 0.000 0.481 84 F N 0.561 120.489 119.950 -0.037 0.000 2.565 84 F HA 0.320 4.847 4.527 0.001 0.000 0.313 84 F C 0.664 176.398 175.800 -0.110 0.000 1.091 84 F CA -0.722 57.197 58.000 -0.135 0.000 0.915 84 F CB 1.951 40.919 39.000 -0.053 0.000 1.208 84 F HN 0.128 nan 8.300 nan 0.000 0.453 85 S N 0.159 115.892 115.700 0.056 0.000 2.689 85 S HA 0.632 5.102 4.470 0.000 0.000 0.306 85 S C -0.523 174.206 174.600 0.214 0.000 1.104 85 S CA -0.966 57.301 58.200 0.112 0.000 0.973 85 S CB 1.399 64.653 63.200 0.089 0.000 1.121 85 S HN 0.467 nan 8.310 nan 0.000 0.523 86 S N 0.927 116.708 115.700 0.136 0.000 2.573 86 S HA 0.502 4.972 4.470 0.000 0.000 0.297 86 S C 0.826 175.511 174.600 0.142 0.000 1.280 86 S CA 0.812 59.076 58.200 0.107 0.000 1.061 86 S CB -0.672 62.564 63.200 0.060 0.000 0.812 86 S HN 1.709 nan 8.310 nan 0.000 0.500 87 G N 1.413 110.266 108.800 0.087 0.000 2.396 87 G HA2 -0.054 3.906 3.960 0.000 0.000 0.254 87 G HA3 -0.054 3.906 3.960 0.000 0.000 0.254 87 G C -1.216 173.683 174.900 -0.001 0.000 1.248 87 G CA -0.583 44.528 45.100 0.019 0.000 1.033 87 G HN 0.928 nan 8.290 nan 0.000 0.502 88 V N 1.310 121.135 119.914 -0.147 0.000 2.417 88 V HA 0.744 4.865 4.120 0.000 0.000 0.291 88 V C -0.107 175.791 176.094 -0.326 0.000 1.024 88 V CA -0.487 61.762 62.300 -0.084 0.000 0.861 88 V CB 1.315 33.138 31.823 0.000 0.000 0.985 88 V HN 0.869 nan 8.190 nan 0.000 0.436 89 H N 0.998 120.173 119.070 0.176 0.000 2.821 89 H HA 0.707 5.263 4.556 0.000 0.000 0.373 89 H C -0.461 175.016 175.328 0.248 0.000 1.165 89 H CA -0.539 55.639 56.048 0.217 0.000 1.154 89 H CB 2.097 32.075 29.762 0.359 0.000 1.765 89 H HN 0.586 nan 8.280 nan 0.000 0.549 90 T N 2.379 117.120 114.554 0.311 0.000 2.807 90 T HA 0.340 4.691 4.350 0.000 0.000 0.279 90 T C -1.035 173.823 174.700 0.263 0.000 0.993 90 T CA -0.673 61.572 62.100 0.240 0.000 0.970 90 T CB 1.006 69.871 68.868 -0.004 0.000 0.950 90 T HN 0.247 nan 8.240 nan 0.000 0.441 91 L N 3.629 125.016 121.223 0.274 0.000 2.287 91 L HA 0.843 5.183 4.340 0.000 0.000 0.287 91 L C -0.731 176.189 176.870 0.082 0.000 1.022 91 L CA -0.535 54.394 54.840 0.149 0.000 0.814 91 L CB 0.402 42.511 42.059 0.082 0.000 1.217 91 L HN 0.765 nan 8.230 nan 0.000 0.420 92 A N 3.523 126.359 122.820 0.026 0.000 2.402 92 A HA 0.600 4.920 4.320 0.000 0.000 0.291 92 A C -0.585 176.964 177.584 -0.058 0.000 1.051 92 A CA -0.441 51.560 52.037 -0.059 0.000 0.716 92 A CB 0.600 19.633 19.000 0.055 0.000 1.223 92 A HN 0.803 nan 8.150 nan 0.000 0.425 93 D N 1.911 122.244 120.400 -0.110 0.000 2.689 93 D HA -0.204 4.436 4.640 0.000 0.000 0.237 93 D C 1.137 177.461 176.300 0.040 0.000 1.148 93 D CA 2.551 56.525 54.000 -0.045 0.000 0.656 93 D CB -1.301 39.471 40.800 -0.047 0.000 1.050 93 D HN 2.128 nan 8.370 nan 0.000 0.426 94 G N 0.124 108.979 108.800 0.091 0.000 2.184 94 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 94 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 94 G C 0.263 175.294 174.900 0.218 0.000 0.975 94 G CA 0.644 45.889 45.100 0.242 0.000 0.642 94 G HN 0.774 nan 8.290 nan 0.000 0.536 95 R N -0.177 120.384 120.500 0.101 0.000 2.599 95 R HA 0.772 5.112 4.340 0.000 0.000 0.295 95 R C -0.817 175.519 176.300 0.060 0.000 0.963 95 R CA -1.183 54.968 56.100 0.085 0.000 0.883 95 R CB 1.609 31.945 30.300 0.059 0.000 1.171 95 R HN 0.199 nan 8.270 nan 0.000 0.450 96 I N 4.132 124.732 120.570 0.050 0.000 2.354 96 I HA 0.357 4.527 4.170 0.000 0.000 0.292 96 I C -0.254 175.916 176.117 0.088 0.000 0.989 96 I CA -0.910 60.426 61.300 0.060 0.000 1.188 96 I CB 1.554 39.519 38.000 -0.059 0.000 1.342 96 I HN 0.407 nan 8.210 nan 0.000 0.457 97 L N 4.164 125.464 121.223 0.128 0.000 2.323 97 L HA 0.482 4.822 4.340 0.000 0.000 0.265 97 L C 0.190 177.173 176.870 0.188 0.000 1.012 97 L CA -0.733 54.179 54.840 0.120 0.000 0.820 97 L CB 2.108 44.194 42.059 0.045 0.000 1.334 97 L HN 0.487 nan 8.230 nan 0.000 0.427 98 S N 0.418 116.202 115.700 0.140 0.000 2.579 98 S HA 0.515 4.986 4.470 0.000 0.000 0.275 98 S C 0.404 174.951 174.600 -0.088 0.000 1.345 98 S CA 0.494 58.685 58.200 -0.015 0.000 1.031 98 S CB 0.980 64.153 63.200 -0.044 0.000 0.892 98 S HN 1.007 nan 8.310 nan 0.000 0.529 99 G N 1.801 110.502 108.800 -0.165 0.000 2.681 99 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 99 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 99 G C -0.129 174.640 174.900 -0.219 0.000 1.353 99 G CA -0.427 44.580 45.100 -0.156 0.000 0.872 99 G HN 1.148 nan 8.290 nan 0.000 0.557 100 T N -0.257 114.077 114.554 -0.366 0.000 2.847 100 T HA 0.699 5.049 4.350 0.000 0.000 0.279 100 T C -1.836 172.331 174.700 -0.889 0.000 0.984 100 T CA -0.613 61.013 62.100 -0.790 0.000 0.988 100 T CB 1.461 69.894 68.868 -0.724 0.000 1.040 100 T HN 0.614 nan 8.240 nan 0.000 0.528 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 62.371 63.100 -1.214 0.000 0.800 101 P CB 0.000 30.516 31.700 -1.974 0.000 0.726