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 3cvd_1_C DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLFQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVE 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 0.000 176.405 176.600 -0.325 0.000 1.382 1 E CA 0.000 56.249 56.400 -0.251 0.000 0.976 1 E CB 0.000 29.491 29.700 -0.348 0.000 0.812 2 T N 3.700 118.005 114.554 -0.415 0.000 2.779 2 T HA 0.671 5.020 4.350 -0.001 0.000 0.280 2 T C -0.728 173.663 174.700 -0.515 0.000 0.987 2 T CA -0.278 61.627 62.100 -0.325 0.000 0.966 2 T CB 0.020 68.772 68.868 -0.192 0.000 0.933 2 T HN 0.353 nan 8.240 nan 0.000 0.442 3 F N 1.673 121.536 119.950 -0.145 0.000 2.436 3 F HA 0.429 4.956 4.527 -0.001 0.000 0.340 3 F C 1.087 176.761 175.800 -0.210 0.000 1.113 3 F CA -0.848 57.055 58.000 -0.161 0.000 1.022 3 F CB 1.450 40.341 39.000 -0.181 0.000 1.128 3 F HN 0.330 nan 8.300 nan 0.000 0.466 4 T N 3.305 117.847 114.554 -0.021 0.000 2.837 4 T HA 0.549 4.899 4.350 -0.001 0.000 0.285 4 T C -0.523 174.131 174.700 -0.077 0.000 0.984 4 T CA -0.519 61.534 62.100 -0.078 0.000 1.049 4 T CB 1.290 70.130 68.868 -0.047 0.000 0.947 4 T HN 0.268 nan 8.240 nan 0.000 0.472 5 V N 4.672 124.492 119.914 -0.156 0.000 2.407 5 V HA 0.330 4.450 4.120 -0.001 0.000 0.291 5 V C 0.072 176.224 176.094 0.097 0.000 1.018 5 V CA -1.040 61.222 62.300 -0.063 0.000 0.842 5 V CB 1.507 33.183 31.823 -0.244 0.000 0.996 5 V HN 0.761 nan 8.190 nan 0.000 0.426 6 K N 5.285 125.760 120.400 0.124 0.000 2.298 6 K HA 0.486 4.806 4.320 -0.001 0.000 0.280 6 K C -0.353 176.342 176.600 0.158 0.000 1.032 6 K CA -0.059 56.300 56.287 0.120 0.000 0.958 6 K CB 0.791 33.325 32.500 0.056 0.000 0.978 6 K HN 0.581 nan 8.250 nan 0.000 0.472 7 M N 2.651 122.305 119.600 0.091 0.000 2.111 7 M HA 0.233 4.712 4.480 -0.001 0.000 0.351 7 M C 0.136 176.182 176.300 -0.424 0.000 1.214 7 M CA -0.146 55.029 55.300 -0.208 0.000 1.120 7 M CB 0.913 33.444 32.600 -0.115 0.000 1.443 7 M HN 0.912 nan 8.290 nan 0.000 0.429 8 G N 2.274 110.803 108.800 -0.452 0.000 3.209 8 G HA2 0.111 4.070 3.960 -0.001 0.000 0.686 8 G HA3 0.111 4.070 3.960 -0.001 0.000 0.686 8 G C -0.574 174.256 174.900 -0.116 0.000 1.065 8 G CA -0.581 44.386 45.100 -0.222 0.000 0.812 8 G HN 1.023 nan 8.290 nan 0.000 0.573 9 A N 1.918 124.667 122.820 -0.118 0.000 2.425 9 A HA 0.569 4.889 4.320 -0.001 0.000 0.242 9 A C 1.450 178.995 177.584 -0.066 0.000 1.077 9 A CA 0.797 52.787 52.037 -0.079 0.000 0.781 9 A CB 0.258 19.205 19.000 -0.089 0.000 1.020 9 A HN 0.771 nan 8.150 nan 0.000 0.494 10 D N 1.030 121.406 120.400 -0.041 0.000 2.158 10 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 10 D C 2.233 178.504 176.300 -0.048 0.000 0.995 10 D CA 2.098 56.079 54.000 -0.032 0.000 0.846 10 D CB -0.277 40.511 40.800 -0.020 0.000 0.941 10 D HN 0.693 nan 8.370 nan 0.000 0.456 11 S N -0.913 114.748 115.700 -0.064 0.000 2.507 11 S HA 0.065 4.535 4.470 -0.001 0.000 0.235 11 S C 1.852 176.377 174.600 -0.125 0.000 0.988 11 S CA 1.215 59.366 58.200 -0.082 0.000 0.944 11 S CB 0.118 63.269 63.200 -0.082 0.000 0.762 11 S HN 0.391 nan 8.310 nan 0.000 0.526 12 G N 0.670 109.378 108.800 -0.153 0.000 2.234 12 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.235 12 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.235 12 G C 0.045 174.669 174.900 -0.460 0.000 0.997 12 G CA -0.033 44.924 45.100 -0.239 0.000 0.623 12 G HN 0.524 nan 8.290 nan 0.000 0.514 13 L N 0.746 121.744 121.223 -0.376 0.000 2.543 13 L HA 0.237 4.576 4.340 -0.001 0.000 0.285 13 L C 0.712 177.329 176.870 -0.422 0.000 1.236 13 L CA 0.069 54.646 54.840 -0.437 0.000 0.871 13 L CB 0.153 42.084 42.059 -0.213 0.000 1.121 13 L HN 0.141 nan 8.230 nan 0.000 0.501 14 F N 2.558 122.411 119.950 -0.161 0.000 2.605 14 F HA 0.244 4.771 4.527 -0.000 0.000 0.352 14 F C 0.555 176.228 175.800 -0.211 0.000 1.236 14 F CA -0.245 57.608 58.000 -0.245 0.000 1.267 14 F CB -0.124 38.686 39.000 -0.318 0.000 1.632 14 F HN 0.501 nan 8.300 nan 0.000 0.639 15 Q N 1.173 120.899 119.800 -0.125 0.000 2.389 15 Q HA 0.429 4.769 4.340 -0.001 0.000 0.277 15 Q C -1.123 174.747 176.000 -0.216 0.000 1.082 15 Q CA -1.082 54.652 55.803 -0.115 0.000 0.810 15 Q CB 2.586 31.302 28.738 -0.036 0.000 1.374 15 Q HN 0.238 nan 8.270 nan 0.000 0.422 16 F N 1.408 121.384 119.950 0.044 0.000 2.412 16 F HA 0.219 4.745 4.527 -0.001 0.000 0.348 16 F C 0.572 176.411 175.800 0.065 0.000 1.102 16 F CA 0.015 58.075 58.000 0.100 0.000 1.196 16 F CB 0.813 39.954 39.000 0.234 0.000 1.144 16 F HN 0.395 nan 8.300 nan 0.000 0.541 17 E N 5.762 126.098 120.200 0.227 0.000 2.283 17 E HA 0.301 4.651 4.350 -0.001 0.000 0.258 17 E C -2.846 173.814 176.600 0.099 0.000 0.893 17 E CA -2.358 54.113 56.400 0.118 0.000 0.798 17 E CB 1.830 31.563 29.700 0.055 0.000 1.242 17 E HN 0.184 nan 8.360 nan 0.000 0.414 18 P HA 0.136 nan 4.420 nan 0.000 0.279 18 P C 0.117 177.486 177.300 0.114 0.000 1.239 18 P CA -0.021 63.120 63.100 0.068 0.000 0.789 18 P CB 1.675 33.388 31.700 0.023 0.000 0.933 19 A N 3.640 126.523 122.820 0.105 0.000 1.929 19 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 19 A C 0.848 178.460 177.584 0.047 0.000 1.176 19 A CA 1.136 53.241 52.037 0.113 0.000 0.628 19 A CB -0.570 18.477 19.000 0.079 0.000 0.816 19 A HN 0.582 nan 8.150 nan 0.000 0.444 20 N N -0.312 118.397 118.700 0.015 0.000 2.392 20 N HA 0.512 5.251 4.740 -0.001 0.000 0.283 20 N C -1.518 173.953 175.510 -0.065 0.000 1.003 20 N CA -0.091 52.949 53.050 -0.017 0.000 0.892 20 N CB 2.147 40.619 38.487 -0.026 0.000 1.193 20 N HN -0.032 nan 8.380 nan 0.000 0.487 21 V N 1.433 121.279 119.914 -0.113 0.000 2.638 21 V HA 0.405 4.525 4.120 -0.001 0.000 0.306 21 V C -0.038 175.852 176.094 -0.341 0.000 1.052 21 V CA -0.611 61.526 62.300 -0.273 0.000 0.885 21 V CB 2.129 33.748 31.823 -0.339 0.000 0.999 21 V HN 0.571 nan 8.190 nan 0.000 0.424 22 T N 4.563 118.859 114.554 -0.430 0.000 2.829 22 T HA 0.700 5.050 4.350 -0.001 0.000 0.282 22 T C -0.259 174.059 174.700 -0.637 0.000 0.990 22 T CA -0.387 61.465 62.100 -0.414 0.000 1.028 22 T CB 1.565 70.257 68.868 -0.294 0.000 0.951 22 T HN 0.817 nan 8.240 nan 0.000 0.460 23 V N 0.942 120.542 119.914 -0.524 0.000 3.102 23 V HA 0.671 4.791 4.120 -0.001 0.000 0.312 23 V C -1.120 174.795 176.094 -0.300 0.000 1.135 23 V CA -1.121 60.889 62.300 -0.484 0.000 1.022 23 V CB 1.687 33.268 31.823 -0.403 0.000 1.056 23 V HN 0.965 nan 8.190 nan 0.000 0.436 24 H N 1.253 120.313 119.070 -0.017 0.000 2.502 24 H HA 0.564 5.120 4.556 -0.001 0.000 0.338 24 H C -2.568 172.771 175.328 0.019 0.000 1.155 24 H CA -2.095 53.958 56.048 0.009 0.000 1.237 24 H CB 1.885 31.672 29.762 0.042 0.000 1.534 24 H HN 0.527 nan 8.280 nan 0.000 0.523 25 P HA -0.088 nan 4.420 nan 0.000 0.261 25 P C 0.813 178.174 177.300 0.101 0.000 1.173 25 P CA 1.597 64.768 63.100 0.118 0.000 0.760 25 P CB 0.453 32.216 31.700 0.105 0.000 0.783 26 G N 1.810 110.654 108.800 0.072 0.000 2.217 26 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.246 26 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.246 26 G C 0.069 174.992 174.900 0.038 0.000 0.990 26 G CA -0.245 44.880 45.100 0.042 0.000 0.627 26 G HN 0.498 nan 8.290 nan 0.000 0.522 27 D N 0.991 121.442 120.400 0.086 0.000 2.344 27 D HA 0.570 5.210 4.640 -0.001 0.000 0.244 27 D C 0.430 176.783 176.300 0.087 0.000 1.134 27 D CA 0.651 54.718 54.000 0.111 0.000 0.930 27 D CB 1.051 41.994 40.800 0.239 0.000 1.175 27 D HN 0.095 nan 8.370 nan 0.000 0.437 28 T N 0.395 114.983 114.554 0.056 0.000 2.856 28 T HA 0.455 4.805 4.350 -0.001 0.000 0.283 28 T C -0.303 174.416 174.700 0.030 0.000 1.008 28 T CA -0.644 61.452 62.100 -0.007 0.000 0.997 28 T CB 1.468 70.286 68.868 -0.084 0.000 0.992 28 T HN -0.039 nan 8.240 nan 0.000 0.454 29 V N 3.549 123.436 119.914 -0.045 0.000 2.398 29 V HA 0.519 4.638 4.120 -0.001 0.000 0.286 29 V C 0.052 175.887 176.094 -0.431 0.000 1.026 29 V CA -0.761 61.375 62.300 -0.273 0.000 0.868 29 V CB 1.533 33.074 31.823 -0.471 0.000 0.982 29 V HN 0.726 nan 8.190 nan 0.000 0.443 30 K N 5.209 125.366 120.400 -0.405 0.000 2.483 30 K HA 0.316 4.635 4.320 -0.001 0.000 0.256 30 K C -1.173 175.284 176.600 -0.239 0.000 0.961 30 K CA -0.552 55.601 56.287 -0.224 0.000 0.873 30 K CB 0.995 33.429 32.500 -0.111 0.000 1.107 30 K HN 0.646 nan 8.250 nan 0.000 0.432 31 W N 4.426 125.734 121.300 0.013 0.000 2.316 31 W HA 0.299 4.959 4.660 0.000 0.000 0.311 31 W C -0.442 176.119 176.519 0.070 0.000 1.217 31 W CA -0.731 56.655 57.345 0.068 0.000 1.199 31 W CB 1.617 31.132 29.460 0.092 0.000 1.202 31 W HN 0.167 nan 8.180 nan 0.000 0.528 32 V N 3.967 124.029 119.914 0.248 0.000 2.487 32 V HA 0.071 4.191 4.120 -0.001 0.000 0.298 32 V C 0.140 176.333 176.094 0.165 0.000 1.028 32 V CA -1.058 61.341 62.300 0.165 0.000 0.860 32 V CB 1.587 33.466 31.823 0.094 0.000 0.991 32 V HN 0.361 nan 8.190 nan 0.000 0.427 33 N N 3.688 122.479 118.700 0.152 0.000 2.431 33 N HA 0.103 4.842 4.740 -0.001 0.000 0.265 33 N C 0.476 176.063 175.510 0.127 0.000 1.184 33 N CA 0.454 53.599 53.050 0.158 0.000 0.943 33 N CB 0.751 39.329 38.487 0.153 0.000 1.080 33 N HN 0.755 nan 8.380 nan 0.000 0.477 34 N N 2.717 121.485 118.700 0.112 0.000 2.638 34 N HA 0.191 4.931 4.740 -0.001 0.000 0.220 34 N C -0.945 174.616 175.510 0.085 0.000 1.031 34 N CA 1.073 54.169 53.050 0.076 0.000 1.062 34 N CB 0.400 38.910 38.487 0.038 0.000 1.406 34 N HN 0.317 nan 8.380 nan 0.000 0.495 35 K N 0.584 121.047 120.400 0.105 0.000 2.477 35 K HA 0.336 4.656 4.320 -0.001 0.000 0.255 35 K C -0.602 176.118 176.600 0.199 0.000 0.952 35 K CA -0.722 55.624 56.287 0.098 0.000 0.826 35 K CB 1.964 34.474 32.500 0.017 0.000 1.331 35 K HN 0.247 nan 8.250 nan 0.000 0.437 36 L N 0.368 121.670 121.223 0.132 0.000 3.713 36 L HA -0.195 4.145 4.340 -0.001 0.000 0.499 36 L C -2.124 174.785 176.870 0.064 0.000 1.281 36 L CA -0.288 54.643 54.840 0.152 0.000 0.796 36 L CB -1.391 40.760 42.059 0.153 0.000 1.535 36 L HN 0.288 nan 8.230 nan 0.000 0.851 37 P HA 0.202 nan 4.420 nan 0.000 0.273 37 P C -2.086 175.034 177.300 -0.300 0.000 1.250 37 P CA -0.829 62.055 63.100 -0.360 0.000 0.793 37 P CB 0.112 31.728 31.700 -0.140 0.000 1.011 38 P HA 0.286 nan 4.420 nan 0.000 0.281 38 P C -0.962 175.857 177.300 -0.802 0.000 1.264 38 P CA 0.076 62.616 63.100 -0.933 0.000 0.824 38 P CB 0.982 31.844 31.700 -1.398 0.000 1.092 39 H N 0.434 119.366 119.070 -0.231 0.000 2.865 39 H HA 0.434 4.990 4.556 -0.001 0.000 0.372 39 H C 0.041 175.301 175.328 -0.113 0.000 1.173 39 H CA -0.336 55.648 56.048 -0.106 0.000 1.147 39 H CB 2.246 31.979 29.762 -0.048 0.000 1.805 39 H HN 0.553 nan 8.280 nan 0.000 0.553 40 N N 0.559 119.301 118.700 0.071 0.000 3.157 40 N HA 0.412 5.152 4.740 -0.001 0.000 0.291 40 N C -1.301 174.185 175.510 -0.040 0.000 1.515 40 N CA -0.764 52.278 53.050 -0.014 0.000 0.807 40 N CB 1.414 39.877 38.487 -0.041 0.000 1.672 40 N HN 0.525 nan 8.380 nan 0.000 0.592 41 I N 0.394 120.834 120.570 -0.218 0.000 2.517 41 I HA 0.325 4.495 4.170 -0.001 0.000 0.280 41 I C -1.109 174.719 176.117 -0.482 0.000 1.061 41 I CA -0.387 60.639 61.300 -0.457 0.000 1.091 41 I CB 1.231 38.752 38.000 -0.797 0.000 1.205 41 I HN 0.275 nan 8.210 nan 0.000 0.459 42 L N 5.723 126.578 121.223 -0.613 0.000 2.322 42 L HA 0.584 4.924 4.340 -0.001 0.000 0.281 42 L C -1.084 175.474 176.870 -0.521 0.000 1.014 42 L CA -0.559 53.942 54.840 -0.564 0.000 0.815 42 L CB 1.629 43.181 42.059 -0.844 0.000 1.247 42 L HN 0.342 nan 8.230 nan 0.000 0.421 43 F N 0.849 120.802 119.950 0.005 0.000 2.402 43 F HA 0.263 4.789 4.527 -0.001 0.000 0.355 43 F C 0.427 176.330 175.800 0.171 0.000 1.123 43 F CA -0.790 57.308 58.000 0.164 0.000 1.021 43 F CB 1.300 40.415 39.000 0.191 0.000 1.160 43 F HN 0.429 nan 8.300 nan 0.000 0.451 44 D N 2.343 122.969 120.400 0.376 0.000 2.382 44 D HA -0.029 4.611 4.640 -0.001 0.000 0.240 44 D C 1.242 177.665 176.300 0.205 0.000 1.146 44 D CA -0.002 54.157 54.000 0.264 0.000 0.897 44 D CB 0.890 41.818 40.800 0.213 0.000 1.197 44 D HN 0.638 nan 8.370 nan 0.000 0.432 45 D N 2.221 122.704 120.400 0.138 0.000 2.221 45 D HA -0.219 4.421 4.640 -0.001 0.000 0.204 45 D C 0.794 177.137 176.300 0.071 0.000 0.982 45 D CA 1.099 55.155 54.000 0.093 0.000 0.857 45 D CB -0.057 40.781 40.800 0.063 0.000 0.934 45 D HN 0.409 nan 8.370 nan 0.000 0.475 46 K N -0.431 120.012 120.400 0.072 0.000 2.404 46 K HA 0.090 4.409 4.320 -0.001 0.000 0.194 46 K C 1.160 177.791 176.600 0.053 0.000 1.023 46 K CA 0.032 56.347 56.287 0.047 0.000 1.094 46 K CB 0.520 33.040 32.500 0.034 0.000 0.841 46 K HN 0.036 nan 8.250 nan 0.000 0.523 47 Q N 0.445 120.303 119.800 0.097 0.000 2.179 47 Q HA 0.087 4.427 4.340 -0.001 0.000 0.213 47 Q C 0.230 176.297 176.000 0.112 0.000 0.833 47 Q CA 0.117 55.994 55.803 0.123 0.000 0.990 47 Q CB 0.988 29.846 28.738 0.200 0.000 1.132 47 Q HN 0.147 nan 8.270 nan 0.000 0.493 48 V N -2.697 117.225 119.914 0.015 0.000 2.960 48 V HA 0.707 4.827 4.120 -0.001 0.000 0.315 48 V C -2.806 173.145 176.094 -0.239 0.000 1.087 48 V CA -3.061 59.118 62.300 -0.201 0.000 0.982 48 V CB 1.670 33.410 31.823 -0.137 0.000 1.039 48 V HN -0.181 nan 8.190 nan 0.000 0.437 49 P HA 0.284 nan 4.420 nan 0.000 0.262 49 P C 0.951 178.184 177.300 -0.111 0.000 1.182 49 P CA 1.943 64.915 63.100 -0.214 0.000 0.761 49 P CB 0.616 32.189 31.700 -0.212 0.000 0.795 50 G N 3.664 112.426 108.800 -0.064 0.000 2.162 50 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 50 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 50 G C 0.665 175.548 174.900 -0.029 0.000 0.976 50 G CA 0.414 45.492 45.100 -0.037 0.000 0.655 50 G HN 0.968 nan 8.290 nan 0.000 0.533 51 A N -1.563 121.238 122.820 -0.032 0.000 2.783 51 A HA -0.002 4.318 4.320 -0.001 0.000 0.292 51 A C 1.111 178.692 177.584 -0.004 0.000 1.495 51 A CA 1.947 53.978 52.037 -0.010 0.000 0.787 51 A CB -1.816 17.183 19.000 -0.002 0.000 1.017 51 A HN 2.299 nan 8.150 nan 0.000 0.516 52 S N -0.791 114.901 115.700 -0.014 0.000 2.422 52 S HA 0.372 4.842 4.470 -0.001 0.000 0.283 52 S C 1.166 175.771 174.600 0.007 0.000 1.163 52 S CA 0.337 58.531 58.200 -0.010 0.000 1.054 52 S CB 0.732 63.916 63.200 -0.026 0.000 0.967 52 S HN 0.602 nan 8.310 nan 0.000 0.499 53 K N 3.054 123.462 120.400 0.014 0.000 2.097 53 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 53 K C 2.146 178.757 176.600 0.018 0.000 1.050 53 K CA 1.467 57.770 56.287 0.027 0.000 0.938 53 K CB -0.243 32.272 32.500 0.025 0.000 0.718 53 K HN 0.621 nan 8.250 nan 0.000 0.442 54 E N 0.754 120.954 120.200 -0.000 0.000 2.058 54 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 54 E C 1.900 178.487 176.600 -0.021 0.000 0.997 54 E CA 1.339 57.731 56.400 -0.012 0.000 0.801 54 E CB -0.526 29.159 29.700 -0.025 0.000 0.746 54 E HN 0.437 nan 8.360 nan 0.000 0.450 55 L N 0.706 121.910 121.223 -0.032 0.000 1.994 55 L HA 0.110 4.449 4.340 -0.001 0.000 0.208 55 L C 2.574 179.441 176.870 -0.004 0.000 1.071 55 L CA 2.670 57.481 54.840 -0.049 0.000 0.745 55 L CB -1.262 40.766 42.059 -0.051 0.000 0.892 55 L HN 0.317 nan 8.230 nan 0.000 0.431 56 A N -0.832 122.011 122.820 0.037 0.000 1.908 56 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 56 A C 1.998 179.654 177.584 0.121 0.000 1.181 56 A CA 1.968 54.068 52.037 0.104 0.000 0.627 56 A CB -0.896 18.203 19.000 0.164 0.000 0.818 56 A HN 0.552 nan 8.150 nan 0.000 0.445 57 D N -0.330 120.116 120.400 0.075 0.000 2.117 57 D HA -0.037 4.603 4.640 -0.001 0.000 0.198 57 D C 2.381 178.709 176.300 0.046 0.000 0.982 57 D CA 2.125 56.161 54.000 0.059 0.000 0.828 57 D CB -0.276 40.543 40.800 0.031 0.000 0.967 57 D HN 0.536 nan 8.370 nan 0.000 0.464 58 K N 0.812 121.228 120.400 0.028 0.000 2.097 58 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 58 K C 2.244 178.890 176.600 0.077 0.000 1.049 58 K CA 0.898 57.202 56.287 0.028 0.000 0.933 58 K CB -1.026 31.470 32.500 -0.008 0.000 0.717 58 K HN 0.221 nan 8.250 nan 0.000 0.442 59 L N 0.760 122.026 121.223 0.072 0.000 2.270 59 L HA 0.063 4.402 4.340 -0.001 0.000 0.210 59 L C 0.858 177.916 176.870 0.313 0.000 1.104 59 L CA -0.103 54.805 54.840 0.113 0.000 0.804 59 L CB -0.005 41.900 42.059 -0.257 0.000 0.937 59 L HN 0.129 nan 8.230 nan 0.000 0.450 60 S N -0.120 115.750 115.700 0.283 0.000 2.533 60 S HA 0.005 4.474 4.470 -0.001 0.000 0.282 60 S C 0.177 174.752 174.600 -0.041 0.000 1.304 60 S CA -0.107 58.213 58.200 0.200 0.000 1.063 60 S CB 0.079 63.351 63.200 0.121 0.000 0.881 60 S HN 0.187 nan 8.310 nan 0.000 0.493 61 H N 2.861 121.748 119.070 -0.305 0.000 2.572 61 H HA 0.251 4.807 4.556 -0.000 0.000 0.248 61 H C 1.058 176.206 175.328 -0.301 0.000 1.397 61 H CA -0.392 55.369 56.048 -0.477 0.000 1.319 61 H CB 0.114 29.318 29.762 -0.930 0.000 1.452 61 H HN 0.687 nan 8.280 nan 0.000 0.535 62 S N 2.334 117.911 115.700 -0.205 0.000 2.428 62 S HA -0.050 4.420 4.470 -0.001 0.000 0.230 62 S C 0.783 175.335 174.600 -0.081 0.000 1.014 62 S CA 0.119 58.244 58.200 -0.124 0.000 0.957 62 S CB 0.089 63.225 63.200 -0.106 0.000 0.784 62 S HN 0.605 nan 8.310 nan 0.000 0.499 63 Q N 0.988 120.695 119.800 -0.155 0.000 2.361 63 Q HA 0.319 4.658 4.340 -0.001 0.000 0.276 63 Q C -0.588 175.475 176.000 0.106 0.000 1.022 63 Q CA 0.012 55.787 55.803 -0.046 0.000 0.898 63 Q CB 0.511 29.180 28.738 -0.114 0.000 1.246 63 Q HN 0.455 nan 8.270 nan 0.000 0.410 64 L N 2.768 124.034 121.223 0.072 0.000 2.331 64 L HA 0.257 4.597 4.340 -0.001 0.000 0.278 64 L C 0.019 176.897 176.870 0.013 0.000 1.106 64 L CA 0.051 54.877 54.840 -0.023 0.000 0.824 64 L CB 0.382 42.389 42.059 -0.086 0.000 1.142 64 L HN 0.504 nan 8.230 nan 0.000 0.443 65 M N 2.927 122.458 119.600 -0.114 0.000 2.129 65 M HA 0.258 4.738 4.480 -0.001 0.000 0.348 65 M C -0.227 175.967 176.300 -0.175 0.000 1.116 65 M CA 0.035 55.313 55.300 -0.037 0.000 1.022 65 M CB 1.344 33.925 32.600 -0.032 0.000 1.599 65 M HN 0.481 nan 8.290 nan 0.000 0.449 66 F N -0.762 119.209 119.950 0.036 0.000 2.680 66 F HA 0.217 4.743 4.527 -0.001 0.000 0.290 66 F C 0.996 176.821 175.800 0.041 0.000 1.114 66 F CA -0.092 57.923 58.000 0.024 0.000 1.333 66 F CB 0.713 39.721 39.000 0.013 0.000 1.091 66 F HN 0.363 nan 8.300 nan 0.000 0.606 67 S N 3.279 119.115 115.700 0.227 0.000 2.523 67 S HA 0.237 4.707 4.470 -0.001 0.000 0.275 67 S C -2.399 172.275 174.600 0.123 0.000 1.281 67 S CA -1.236 57.056 58.200 0.153 0.000 1.050 67 S CB 0.565 63.840 63.200 0.124 0.000 0.937 67 S HN -0.131 nan 8.310 nan 0.000 0.492 68 P HA 0.145 nan 4.420 nan 0.000 0.265 68 P C 0.952 178.301 177.300 0.082 0.000 1.193 68 P CA 0.671 63.826 63.100 0.091 0.000 0.765 68 P CB 0.336 32.080 31.700 0.074 0.000 0.823 69 G N 1.974 110.825 108.800 0.084 0.000 2.253 69 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.251 69 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.251 69 G C 0.257 175.208 174.900 0.085 0.000 0.998 69 G CA 0.125 45.271 45.100 0.076 0.000 0.621 69 G HN 0.611 nan 8.290 nan 0.000 0.524 70 E N 1.472 121.729 120.200 0.095 0.000 2.568 70 E HA 0.395 4.744 4.350 -0.001 0.000 0.262 70 E C 0.743 177.409 176.600 0.109 0.000 0.961 70 E CA 0.843 57.303 56.400 0.099 0.000 0.945 70 E CB 0.231 29.992 29.700 0.101 0.000 0.924 70 E HN 0.704 nan 8.360 nan 0.000 0.467 71 S N 3.236 119.007 115.700 0.119 0.000 2.627 71 S HA 0.582 5.052 4.470 -0.001 0.000 0.283 71 S C -1.451 173.279 174.600 0.217 0.000 1.127 71 S CA -0.925 57.369 58.200 0.157 0.000 0.863 71 S CB 1.463 64.737 63.200 0.123 0.000 1.121 71 S HN 0.512 nan 8.310 nan 0.000 0.479 72 Y N 0.155 120.523 120.300 0.114 0.000 2.479 72 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 72 Y C -1.393 174.670 175.900 0.271 0.000 1.055 72 Y CA -0.671 57.508 58.100 0.132 0.000 1.023 72 Y CB 1.674 40.127 38.460 -0.012 0.000 1.287 72 Y HN 0.934 nan 8.280 nan 0.000 0.447 73 E N 6.025 125.993 120.200 -0.387 0.000 2.288 73 E HA 0.632 4.982 4.350 -0.001 0.000 0.268 73 E C -1.440 174.841 176.600 -0.530 0.000 0.885 73 E CA -1.001 55.211 56.400 -0.314 0.000 0.767 73 E CB 3.059 32.655 29.700 -0.173 0.000 1.220 73 E HN 0.576 nan 8.360 nan 0.000 0.427 74 I N 1.448 121.809 120.570 -0.349 0.000 2.466 74 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 74 I C -0.564 175.206 176.117 -0.579 0.000 1.026 74 I CA -0.548 60.447 61.300 -0.508 0.000 1.078 74 I CB 2.221 39.849 38.000 -0.620 0.000 1.249 74 I HN 0.352 nan 8.210 nan 0.000 0.429 75 T N 6.325 120.544 114.554 -0.558 0.000 2.733 75 T HA 0.358 4.708 4.350 -0.001 0.000 0.294 75 T C -0.098 174.073 174.700 -0.881 0.000 0.956 75 T CA -0.112 61.706 62.100 -0.469 0.000 0.987 75 T CB -0.009 68.715 68.868 -0.241 0.000 0.920 75 T HN 0.162 nan 8.240 nan 0.000 0.470 76 F N 3.655 123.204 119.950 -0.668 0.000 2.626 76 F HA 0.199 4.726 4.527 -0.001 0.000 0.353 76 F C 1.660 177.203 175.800 -0.428 0.000 1.230 76 F CA -0.761 56.674 58.000 -0.941 0.000 1.298 76 F CB -0.521 38.114 39.000 -0.607 0.000 1.670 76 F HN 0.517 nan 8.300 nan 0.000 0.633 77 S N -0.613 114.951 115.700 -0.227 0.000 2.617 77 S HA 0.066 4.536 4.470 -0.001 0.000 0.255 77 S C 1.516 176.256 174.600 0.235 0.000 1.318 77 S CA -0.443 57.803 58.200 0.078 0.000 0.978 77 S CB 0.828 64.102 63.200 0.124 0.000 0.961 77 S HN 0.359 nan 8.310 nan 0.000 0.582 78 S N 0.272 116.078 115.700 0.176 0.000 2.469 78 S HA 0.008 4.478 4.470 -0.001 0.000 0.238 78 S C 1.880 176.592 174.600 0.186 0.000 0.998 78 S CA 1.174 59.472 58.200 0.163 0.000 0.957 78 S CB -1.336 61.925 63.200 0.101 0.000 0.764 78 S HN 0.911 nan 8.310 nan 0.000 0.514 79 D N 0.424 120.952 120.400 0.213 0.000 2.269 79 D HA 0.095 4.735 4.640 -0.001 0.000 0.208 79 D C 0.400 176.760 176.300 0.100 0.000 0.963 79 D CA 0.415 54.485 54.000 0.116 0.000 0.864 79 D CB -0.432 40.389 40.800 0.036 0.000 0.936 79 D HN 0.342 nan 8.370 nan 0.000 0.505 80 F N 1.047 121.055 119.950 0.097 0.000 2.456 80 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 80 F C -1.636 174.283 175.800 0.199 0.000 1.095 80 F CA -2.849 55.257 58.000 0.177 0.000 1.216 80 F CB 1.374 40.514 39.000 0.233 0.000 1.125 80 F HN -0.039 nan 8.300 nan 0.000 0.549 81 P HA 0.145 nan 4.420 nan 0.000 0.269 81 P C -0.694 176.788 177.300 0.304 0.000 1.209 81 P CA -0.304 62.935 63.100 0.232 0.000 0.776 81 P CB 0.726 32.498 31.700 0.120 0.000 0.876 82 A N 2.006 124.943 122.820 0.196 0.000 2.406 82 A HA 0.593 4.913 4.320 -0.001 0.000 0.243 82 A C 0.854 178.515 177.584 0.128 0.000 1.082 82 A CA 0.871 53.011 52.037 0.172 0.000 0.786 82 A CB -0.780 18.285 19.000 0.108 0.000 1.029 82 A HN 0.912 nan 8.150 nan 0.000 0.495 83 G N -0.742 108.130 108.800 0.120 0.000 2.315 83 G HA2 0.462 4.422 3.960 -0.001 0.000 0.296 83 G HA3 0.462 4.422 3.960 -0.001 0.000 0.296 83 G C -0.262 174.690 174.900 0.086 0.000 1.289 83 G CA 0.015 45.144 45.100 0.048 0.000 0.996 83 G HN 1.967 nan 8.290 nan 0.000 0.487 84 T N -1.915 112.646 114.554 0.011 0.000 2.837 84 T HA 0.671 5.020 4.350 -0.001 0.000 0.285 84 T C -1.047 173.684 174.700 0.051 0.000 0.984 84 T CA -0.409 61.746 62.100 0.092 0.000 1.049 84 T CB 1.644 70.550 68.868 0.064 0.000 0.947 84 T HN 0.758 nan 8.240 nan 0.000 0.472 85 Y N 1.157 121.566 120.300 0.181 0.000 2.447 85 Y HA 0.420 4.970 4.550 -0.001 0.000 0.325 85 Y C 0.553 176.759 175.900 0.510 0.000 0.976 85 Y CA -0.882 57.437 58.100 0.364 0.000 1.280 85 Y CB 1.372 40.062 38.460 0.382 0.000 1.104 85 Y HN 0.727 nan 8.280 nan 0.000 0.486 86 T N 4.406 119.263 114.554 0.506 0.000 2.837 86 T HA 0.522 4.871 4.350 -0.001 0.000 0.285 86 T C -0.899 173.985 174.700 0.306 0.000 0.984 86 T CA -0.507 61.776 62.100 0.305 0.000 1.049 86 T CB 0.418 69.376 68.868 0.150 0.000 0.947 86 T HN 0.501 nan 8.240 nan 0.000 0.472 87 Y N 0.802 121.089 120.300 -0.021 0.000 2.615 87 Y HA 0.798 5.348 4.550 -0.001 0.000 0.341 87 Y C -1.306 174.562 175.900 -0.053 0.000 1.089 87 Y CA -1.942 55.963 58.100 -0.326 0.000 1.049 87 Y CB 1.188 38.975 38.460 -1.122 0.000 1.296 87 Y HN 0.729 nan 8.280 nan 0.000 0.470 88 Y N -0.852 119.415 120.300 -0.055 0.000 2.625 88 Y HA 0.654 5.203 4.550 -0.001 0.000 0.338 88 Y C -1.400 174.623 175.900 0.205 0.000 1.123 88 Y CA -2.568 55.579 58.100 0.078 0.000 1.046 88 Y CB 0.894 39.375 38.460 0.035 0.000 1.299 88 Y HN 1.059 nan 8.280 nan 0.000 0.464 89 C N 2.471 121.979 119.300 0.347 0.000 2.273 89 C HA 0.798 5.258 4.460 -0.001 0.000 0.328 89 C C 1.473 176.561 174.990 0.164 0.000 1.275 89 C CA 0.292 59.438 59.018 0.212 0.000 1.704 89 C CB -0.469 27.430 27.740 0.265 0.000 2.326 89 C HN 1.107 nan 8.230 nan 0.000 0.517 90 A N 7.046 129.886 122.820 0.033 0.000 1.873 90 A HA 0.088 4.408 4.320 -0.001 0.000 0.215 90 A C -0.235 177.326 177.584 -0.039 0.000 1.186 90 A CA 1.470 53.556 52.037 0.081 0.000 0.616 90 A CB -1.600 17.418 19.000 0.031 0.000 0.823 90 A HN 0.745 nan 8.150 nan 0.000 0.442 91 P HA -0.141 nan 4.420 nan 0.000 0.217 91 P C 0.437 177.322 177.300 -0.691 0.000 1.148 91 P CA 1.267 64.114 63.100 -0.422 0.000 0.828 91 P CB -0.118 31.270 31.700 -0.521 0.000 0.783 92 H N -2.447 116.541 119.070 -0.137 0.000 2.510 92 H HA 0.263 4.819 4.556 -0.000 0.000 0.266 92 H C 1.625 176.923 175.328 -0.050 0.000 1.146 92 H CA -0.236 55.689 56.048 -0.205 0.000 0.993 92 H CB 0.163 29.733 29.762 -0.320 0.000 1.727 92 H HN 0.082 nan 8.280 nan 0.000 0.590 93 R N 0.823 121.362 120.500 0.065 0.000 2.091 93 R HA -0.099 4.241 4.340 -0.001 0.000 0.238 93 R C 2.149 178.477 176.300 0.047 0.000 1.136 93 R CA 1.530 57.692 56.100 0.103 0.000 0.959 93 R CB -0.183 30.176 30.300 0.099 0.000 0.856 93 R HN 0.321 nan 8.270 nan 0.000 0.437 94 G N -0.761 108.048 108.800 0.015 0.000 2.471 94 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.219 94 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.219 94 G C 1.209 176.135 174.900 0.043 0.000 1.125 94 G CA 0.538 45.646 45.100 0.014 0.000 0.775 94 G HN 0.448 nan 8.290 nan 0.000 0.548 95 A N -0.213 122.651 122.820 0.073 0.000 2.251 95 A HA 0.482 4.801 4.320 -0.001 0.000 0.209 95 A C 1.869 179.521 177.584 0.114 0.000 1.187 95 A CA 1.127 53.240 52.037 0.126 0.000 0.823 95 A CB -0.394 18.739 19.000 0.222 0.000 0.846 95 A HN 1.505 nan 8.150 nan 0.000 0.486 96 G N -0.712 108.142 108.800 0.090 0.000 2.225 96 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.264 96 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.264 96 G C 0.138 175.103 174.900 0.108 0.000 1.060 96 G CA 0.382 45.531 45.100 0.081 0.000 0.833 96 G HN 0.685 nan 8.290 nan 0.000 0.498 97 M N 1.117 120.801 119.600 0.141 0.000 2.775 97 M HA 0.502 4.981 4.480 -0.001 0.000 0.313 97 M C 0.515 176.998 176.300 0.304 0.000 1.429 97 M CA -0.386 54.999 55.300 0.142 0.000 1.494 97 M CB 0.102 32.739 32.600 0.062 0.000 1.274 97 M HN 0.646 nan 8.290 nan 0.000 0.491 98 V N 1.467 121.547 119.914 0.276 0.000 3.102 98 V HA 1.125 5.245 4.120 -0.001 0.000 0.312 98 V C -0.334 175.716 176.094 -0.073 0.000 1.135 98 V CA -0.403 61.971 62.300 0.123 0.000 1.022 98 V CB 1.594 33.435 31.823 0.030 0.000 1.056 98 V HN 0.710 nan 8.190 nan 0.000 0.436 99 G N 0.759 109.136 108.800 -0.705 0.000 2.682 99 G HA2 0.703 4.663 3.960 -0.001 0.000 0.290 99 G HA3 0.703 4.663 3.960 -0.001 0.000 0.290 99 G C -1.857 172.629 174.900 -0.689 0.000 1.425 99 G CA -0.880 43.702 45.100 -0.863 0.000 0.807 99 G HN 0.996 nan 8.290 nan 0.000 0.482 100 K N 0.074 120.367 120.400 -0.178 0.000 2.535 100 K HA 0.519 4.839 4.320 -0.001 0.000 0.251 100 K C -1.332 175.389 176.600 0.202 0.000 0.942 100 K CA -0.764 55.578 56.287 0.091 0.000 0.798 100 K CB 1.671 34.194 32.500 0.037 0.000 1.267 100 K HN 0.279 nan 8.250 nan 0.000 0.434 101 I N 3.296 124.051 120.570 0.309 0.000 2.354 101 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 101 I C -0.137 175.996 176.117 0.027 0.000 0.989 101 I CA -0.531 60.810 61.300 0.067 0.000 1.188 101 I CB 1.336 39.286 38.000 -0.084 0.000 1.342 101 I HN 0.564 nan 8.210 nan 0.000 0.457 102 T N 5.825 120.321 114.554 -0.097 0.000 2.756 102 T HA 0.430 4.780 4.350 -0.001 0.000 0.290 102 T C 0.111 174.716 174.700 -0.158 0.000 0.985 102 T CA -0.404 61.662 62.100 -0.057 0.000 0.955 102 T CB 1.459 70.294 68.868 -0.055 0.000 0.930 102 T HN 0.221 nan 8.240 nan 0.000 0.451 103 V N 4.757 124.621 119.914 -0.083 0.000 2.385 103 V HA 0.205 4.325 4.120 -0.001 0.000 0.269 103 V C 0.858 176.954 176.094 0.005 0.000 1.043 103 V CA -0.593 61.649 62.300 -0.098 0.000 0.906 103 V CB 0.655 32.473 31.823 -0.009 0.000 0.995 103 V HN 0.845 nan 8.190 nan 0.000 0.467 104 E N 0.000 120.202 120.200 0.003 0.000 2.725 104 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 104 E CA 0.000 56.433 56.400 0.055 0.000 0.976 104 E CB 0.000 29.774 29.700 0.123 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440