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 2eio_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKC DATA SEQUENCE FLDANLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.263 176.300 -0.061 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 2 D CB 0.000 40.758 40.800 -0.071 0.000 0.688 3 K N 0.060 120.422 120.400 -0.062 0.000 2.413 3 K HA 0.418 4.761 4.320 0.038 0.000 0.204 3 K C -0.080 176.469 176.600 -0.086 0.000 1.041 3 K CA -0.111 56.139 56.287 -0.062 0.000 1.082 3 K CB 0.846 33.324 32.500 -0.038 0.000 0.871 3 K HN 0.242 nan 8.250 nan 0.000 0.535 4 I N 3.593 124.094 120.570 -0.115 0.000 2.588 4 I HA 0.119 4.312 4.170 0.038 0.000 0.283 4 I C 0.426 176.398 176.117 -0.242 0.000 1.119 4 I CA -0.408 60.797 61.300 -0.158 0.000 1.419 4 I CB 0.439 38.334 38.000 -0.175 0.000 1.394 4 I HN 0.109 nan 8.210 nan 0.000 0.562 5 I N 2.722 123.159 120.570 -0.223 0.000 2.797 5 I HA 0.516 4.709 4.170 0.038 0.000 0.307 5 I C -0.831 175.154 176.117 -0.221 0.000 1.033 5 I CA -0.782 60.373 61.300 -0.242 0.000 1.071 5 I CB 1.832 39.755 38.000 -0.129 0.000 1.255 5 I HN 0.486 nan 8.210 nan 0.000 0.445 6 H N 3.764 122.823 119.070 -0.019 0.000 2.479 6 H HA 0.691 5.269 4.556 0.037 0.000 0.335 6 H C -0.823 174.508 175.328 0.005 0.000 1.142 6 H CA -0.753 55.302 56.048 0.012 0.000 1.234 6 H CB 2.053 31.841 29.762 0.044 0.000 1.503 6 H HN 0.409 nan 8.280 nan 0.000 0.510 7 L N 1.378 122.700 121.223 0.165 0.000 2.319 7 L HA 0.558 4.921 4.340 0.038 0.000 0.267 7 L C 0.057 176.993 176.870 0.110 0.000 1.011 7 L CA -0.876 54.025 54.840 0.102 0.000 0.818 7 L CB 2.078 44.194 42.059 0.096 0.000 1.316 7 L HN 0.687 nan 8.230 nan 0.000 0.432 8 T N -4.597 110.024 114.554 0.112 0.000 2.916 8 T HA 0.290 4.663 4.350 0.038 0.000 0.292 8 T C 0.236 175.013 174.700 0.129 0.000 1.055 8 T CA -0.760 61.394 62.100 0.090 0.000 1.009 8 T CB 1.973 70.879 68.868 0.063 0.000 1.118 8 T HN 0.452 nan 8.240 nan 0.000 0.497 9 D N 0.759 121.211 120.400 0.086 0.000 2.158 9 D HA -0.109 4.553 4.640 0.038 0.000 0.197 9 D C 1.295 177.661 176.300 0.110 0.000 0.995 9 D CA 1.430 55.478 54.000 0.079 0.000 0.846 9 D CB -0.070 40.750 40.800 0.033 0.000 0.941 9 D HN 0.609 nan 8.370 nan 0.000 0.456 10 D N -0.758 119.693 120.400 0.085 0.000 2.194 10 D HA -0.070 4.593 4.640 0.038 0.000 0.204 10 D C 2.059 178.411 176.300 0.088 0.000 0.964 10 D CA 0.893 54.938 54.000 0.076 0.000 0.846 10 D CB -0.194 40.635 40.800 0.049 0.000 0.962 10 D HN 0.205 nan 8.370 nan 0.000 0.490 11 S N -0.785 114.972 115.700 0.094 0.000 2.501 11 S HA -0.028 4.465 4.470 0.038 0.000 0.220 11 S C 1.864 176.500 174.600 0.058 0.000 0.997 11 S CA -0.318 57.919 58.200 0.061 0.000 0.919 11 S CB -0.474 62.748 63.200 0.038 0.000 0.778 11 S HN 0.097 nan 8.310 nan 0.000 0.523 12 F N 3.310 123.249 119.950 -0.019 0.000 2.043 12 F HA -0.185 4.360 4.527 0.029 0.000 0.297 12 F C 2.192 177.957 175.800 -0.057 0.000 1.118 12 F CA 2.290 60.265 58.000 -0.042 0.000 1.202 12 F CB -0.767 38.237 39.000 0.007 0.000 0.965 12 F HN 0.308 nan 8.300 nan 0.000 0.482 13 D N -0.912 119.592 120.400 0.173 0.000 2.126 13 D HA -0.204 4.459 4.640 0.038 0.000 0.190 13 D C 2.089 178.366 176.300 -0.039 0.000 1.001 13 D CA 2.414 56.464 54.000 0.084 0.000 0.841 13 D CB -0.557 40.304 40.800 0.101 0.000 0.949 13 D HN 0.311 nan 8.370 nan 0.000 0.446 14 T N -0.181 114.351 114.554 -0.037 0.000 2.668 14 T HA -0.106 4.267 4.350 0.038 0.000 0.262 14 T C 1.241 175.873 174.700 -0.114 0.000 1.045 14 T CA 1.471 63.536 62.100 -0.057 0.000 1.152 14 T CB -0.438 68.412 68.868 -0.030 0.000 0.864 14 T HN 0.159 nan 8.240 nan 0.000 0.419 15 D N 0.307 120.615 120.400 -0.153 0.000 2.264 15 D HA -0.006 4.657 4.640 0.038 0.000 0.208 15 D C 1.821 177.940 176.300 -0.301 0.000 0.966 15 D CA 0.561 54.444 54.000 -0.194 0.000 0.864 15 D CB 0.065 40.758 40.800 -0.178 0.000 0.933 15 D HN 0.283 nan 8.370 nan 0.000 0.499 16 V N -0.576 119.067 119.914 -0.453 0.000 3.054 16 V HA 0.056 4.199 4.120 0.038 0.000 0.227 16 V C 2.343 178.194 176.094 -0.405 0.000 1.252 16 V CA -0.004 61.938 62.300 -0.596 0.000 1.279 16 V CB -0.146 30.919 31.823 -1.264 0.000 1.118 16 V HN 0.025 nan 8.190 nan 0.000 0.504 17 L N 0.219 121.243 121.223 -0.331 0.000 1.994 17 L HA -0.126 4.237 4.340 0.038 0.000 0.208 17 L C 2.437 179.286 176.870 -0.035 0.000 1.071 17 L CA 1.869 56.654 54.840 -0.093 0.000 0.745 17 L CB -0.576 41.499 42.059 0.026 0.000 0.892 17 L HN 0.248 nan 8.230 nan 0.000 0.431 18 K N 0.296 120.668 120.400 -0.047 0.000 2.439 18 K HA 0.063 4.406 4.320 0.038 0.000 0.197 18 K C 0.849 177.428 176.600 -0.034 0.000 1.041 18 K CA 0.137 56.410 56.287 -0.024 0.000 0.970 18 K CB 0.032 32.519 32.500 -0.021 0.000 0.773 18 K HN 0.258 nan 8.250 nan 0.000 0.479 19 A N 1.809 124.589 122.820 -0.067 0.000 2.520 19 A HA -0.057 4.286 4.320 0.038 0.000 0.235 19 A C -0.283 177.284 177.584 -0.028 0.000 1.065 19 A CA 0.066 52.066 52.037 -0.062 0.000 0.764 19 A CB 0.213 19.152 19.000 -0.102 0.000 1.002 19 A HN 0.183 nan 8.150 nan 0.000 0.502 20 D N 0.432 120.819 120.400 -0.022 0.000 2.349 20 D HA 0.533 5.196 4.640 0.038 0.000 0.232 20 D C 0.312 176.608 176.300 -0.006 0.000 1.071 20 D CA 1.298 55.293 54.000 -0.007 0.000 0.832 20 D CB 0.730 41.525 40.800 -0.007 0.000 1.086 20 D HN 1.354 nan 8.370 nan 0.000 0.504 21 G N 1.848 110.650 108.800 0.004 0.000 2.479 21 G HA2 0.414 4.397 3.960 0.038 0.000 0.686 21 G HA3 0.414 4.397 3.960 0.038 0.000 0.686 21 G C -0.667 174.242 174.900 0.015 0.000 1.295 21 G CA -0.423 44.681 45.100 0.007 0.000 0.922 21 G HN 0.724 nan 8.290 nan 0.000 0.582 22 A N -0.251 122.578 122.820 0.016 0.000 2.440 22 A HA 0.721 5.064 4.320 0.038 0.000 0.251 22 A C 0.384 177.982 177.584 0.024 0.000 1.089 22 A CA 0.200 52.251 52.037 0.023 0.000 0.779 22 A CB 0.083 19.085 19.000 0.003 0.000 1.022 22 A HN 1.257 nan 8.150 nan 0.000 0.492 23 I N 2.674 123.278 120.570 0.057 0.000 2.512 23 I HA 0.200 4.392 4.170 0.038 0.000 0.287 23 I C -1.079 175.105 176.117 0.112 0.000 1.069 23 I CA -0.641 60.685 61.300 0.044 0.000 1.056 23 I CB 1.927 39.916 38.000 -0.019 0.000 1.229 23 I HN 0.546 nan 8.210 nan 0.000 0.429 24 L N 8.550 129.818 121.223 0.075 0.000 2.259 24 L HA 0.451 4.813 4.340 0.038 0.000 0.288 24 L C -0.562 176.376 176.870 0.113 0.000 1.051 24 L CA -0.169 54.742 54.840 0.119 0.000 0.824 24 L CB 1.137 43.240 42.059 0.074 0.000 1.206 24 L HN 0.298 nan 8.230 nan 0.000 0.429 25 V N 4.434 124.471 119.914 0.205 0.000 2.432 25 V HA 0.287 4.430 4.120 0.038 0.000 0.275 25 V C -0.340 175.859 176.094 0.176 0.000 1.043 25 V CA -0.543 61.846 62.300 0.147 0.000 0.925 25 V CB 1.478 33.450 31.823 0.248 0.000 0.985 25 V HN 0.789 nan 8.190 nan 0.000 0.466 26 D N 4.036 124.471 120.400 0.059 0.000 2.414 26 D HA 0.407 5.070 4.640 0.038 0.000 0.232 26 D C -0.869 175.508 176.300 0.128 0.000 1.070 26 D CA -0.328 53.751 54.000 0.133 0.000 0.839 26 D CB 0.693 41.529 40.800 0.059 0.000 1.079 26 D HN 0.240 nan 8.370 nan 0.000 0.521 27 F N 5.107 125.165 119.950 0.179 0.000 2.424 27 F HA 0.429 4.982 4.527 0.042 0.000 0.356 27 F C 0.160 176.070 175.800 0.183 0.000 1.110 27 F CA -0.496 57.607 58.000 0.170 0.000 1.161 27 F CB 0.534 39.589 39.000 0.092 0.000 1.115 27 F HN 0.346 nan 8.300 nan 0.000 0.507 28 W N 2.121 123.420 121.300 -0.002 0.000 3.039 28 W HA 0.899 5.580 4.660 0.035 0.000 0.354 28 W C -1.969 174.390 176.519 -0.267 0.000 1.206 28 W CA -1.992 55.270 57.345 -0.139 0.000 1.134 28 W CB 1.382 30.766 29.460 -0.127 0.000 1.493 28 W HN 0.710 nan 8.180 nan 0.000 0.591 29 A N 0.662 123.115 122.820 -0.612 0.000 2.594 29 A HA 0.386 4.728 4.320 0.038 0.000 0.296 29 A C 0.369 177.541 177.584 -0.687 0.000 1.056 29 A CA 0.117 51.502 52.037 -1.086 0.000 0.693 29 A CB 1.516 19.657 19.000 -1.432 0.000 1.278 29 A HN 0.788 nan 8.150 nan 0.000 0.408 30 E N 1.241 121.148 120.200 -0.488 0.000 2.147 30 E HA -0.218 4.155 4.350 0.038 0.000 0.199 30 E C 1.436 178.021 176.600 -0.026 0.000 1.005 30 E CA 3.005 59.359 56.400 -0.076 0.000 0.810 30 E CB -0.174 29.529 29.700 0.005 0.000 0.736 30 E HN 0.814 nan 8.360 nan 0.000 0.460 31 W N -0.107 121.209 121.300 0.027 0.000 2.584 31 W HA 0.122 4.803 4.660 0.035 0.000 0.264 31 W C 0.543 177.089 176.519 0.045 0.000 1.264 31 W CA 0.089 57.451 57.345 0.028 0.000 1.306 31 W CB -1.313 28.148 29.460 0.002 0.000 1.110 31 W HN 0.138 nan 8.180 nan 0.000 0.606 32 C N 4.261 123.507 119.300 -0.090 0.000 2.520 32 C HA 0.515 4.997 4.460 0.038 0.000 0.369 32 C C 2.209 177.235 174.990 0.060 0.000 1.244 32 C CA 0.491 59.525 59.018 0.028 0.000 1.677 32 C CB -0.348 27.210 27.740 -0.304 0.000 2.324 32 C HN 0.467 nan 8.230 nan 0.000 0.557 33 G N 6.727 115.599 108.800 0.120 0.000 2.446 33 G HA2 -0.125 3.858 3.960 0.038 0.000 0.217 33 G HA3 -0.125 3.858 3.960 0.038 0.000 0.217 33 G C -0.615 174.318 174.900 0.055 0.000 1.168 33 G CA 1.114 46.264 45.100 0.083 0.000 0.771 33 G HN 0.649 nan 8.290 nan 0.000 0.551 34 P HA -0.015 nan 4.420 nan 0.000 0.218 34 P C 1.771 179.086 177.300 0.025 0.000 1.148 34 P CA 0.849 63.970 63.100 0.035 0.000 0.822 34 P CB -0.114 31.610 31.700 0.039 0.000 0.784 35 C N -0.945 118.374 119.300 0.031 0.000 2.419 35 C HA -0.073 4.410 4.460 0.038 0.000 0.281 35 C C 2.501 177.497 174.990 0.009 0.000 1.336 35 C CA 0.784 59.824 59.018 0.037 0.000 1.770 35 C CB -1.395 26.392 27.740 0.078 0.000 1.929 35 C HN 0.191 nan 8.230 nan 0.000 0.509 36 K N 0.229 120.639 120.400 0.017 0.000 2.155 36 K HA 0.020 4.363 4.320 0.038 0.000 0.203 36 K C 1.815 178.404 176.600 -0.018 0.000 1.052 36 K CA 1.221 57.507 56.287 -0.003 0.000 0.948 36 K CB -0.192 32.320 32.500 0.020 0.000 0.728 36 K HN 0.259 nan 8.250 nan 0.000 0.448 37 M N -0.102 119.494 119.600 -0.006 0.000 2.419 37 M HA 0.070 4.573 4.480 0.038 0.000 0.264 37 M C 1.547 177.835 176.300 -0.019 0.000 1.082 37 M CA 0.928 56.223 55.300 -0.009 0.000 1.119 37 M CB 0.036 32.637 32.600 0.002 0.000 1.398 37 M HN 0.266 nan 8.290 nan 0.000 0.453 38 I N -3.819 116.735 120.570 -0.026 0.000 3.035 38 I HA 0.206 4.399 4.170 0.038 0.000 0.271 38 I C 2.119 178.201 176.117 -0.058 0.000 1.190 38 I CA 0.681 61.961 61.300 -0.033 0.000 1.472 38 I CB -0.762 37.222 38.000 -0.026 0.000 1.116 38 I HN 0.036 nan 8.210 nan 0.000 0.443 39 A N 2.579 125.345 122.820 -0.091 0.000 1.903 39 A HA -0.126 4.217 4.320 0.038 0.000 0.219 39 A C 0.244 177.770 177.584 -0.097 0.000 1.191 39 A CA 2.298 54.252 52.037 -0.139 0.000 0.638 39 A CB -2.058 16.819 19.000 -0.205 0.000 0.823 39 A HN 0.404 nan 8.150 nan 0.000 0.451 40 P HA -0.088 nan 4.420 nan 0.000 0.216 40 P C 1.376 178.656 177.300 -0.033 0.000 1.153 40 P CA 0.865 63.937 63.100 -0.048 0.000 0.848 40 P CB -0.127 31.552 31.700 -0.035 0.000 0.787 41 I N -1.501 119.052 120.570 -0.027 0.000 2.208 41 I HA -0.250 3.943 4.170 0.038 0.000 0.245 41 I C 2.000 178.111 176.117 -0.010 0.000 1.097 41 I CA 1.163 62.456 61.300 -0.011 0.000 1.363 41 I CB -0.682 37.313 38.000 -0.010 0.000 1.051 41 I HN -0.070 nan 8.210 nan 0.000 0.413 42 L N 1.184 122.389 121.223 -0.030 0.000 2.012 42 L HA -0.247 4.116 4.340 0.038 0.000 0.210 42 L C 2.146 179.001 176.870 -0.026 0.000 1.073 42 L CA 2.255 57.075 54.840 -0.032 0.000 0.748 42 L CB -1.248 40.773 42.059 -0.063 0.000 0.891 42 L HN 0.452 nan 8.230 nan 0.000 0.431 43 D N -2.074 118.302 120.400 -0.039 0.000 2.348 43 D HA -0.180 4.483 4.640 0.038 0.000 0.216 43 D C 1.847 178.144 176.300 -0.005 0.000 0.970 43 D CA 0.672 54.653 54.000 -0.031 0.000 0.889 43 D CB -0.144 40.627 40.800 -0.047 0.000 0.912 43 D HN 0.358 nan 8.370 nan 0.000 0.524 44 E N 0.603 120.806 120.200 0.005 0.000 2.028 44 E HA -0.124 4.249 4.350 0.038 0.000 0.191 44 E C 1.932 178.570 176.600 0.062 0.000 0.988 44 E CA 0.884 57.299 56.400 0.024 0.000 0.799 44 E CB -0.195 29.520 29.700 0.024 0.000 0.755 44 E HN 0.167 nan 8.360 nan 0.000 0.447 45 I N 1.225 121.843 120.570 0.081 0.000 2.163 45 I HA -0.235 3.958 4.170 0.038 0.000 0.243 45 I C 2.430 178.646 176.117 0.164 0.000 1.085 45 I CA 1.506 62.900 61.300 0.157 0.000 1.347 45 I CB -1.678 36.364 38.000 0.071 0.000 1.044 45 I HN 0.247 nan 8.210 nan 0.000 0.408 46 A N 0.091 122.953 122.820 0.071 0.000 1.986 46 A HA -0.266 4.077 4.320 0.038 0.000 0.220 46 A C 2.174 179.790 177.584 0.054 0.000 1.171 46 A CA 2.105 54.172 52.037 0.049 0.000 0.640 46 A CB -0.625 18.373 19.000 -0.003 0.000 0.811 46 A HN 0.443 nan 8.150 nan 0.000 0.451 47 D N -0.778 119.648 120.400 0.044 0.000 2.120 47 D HA -0.095 4.568 4.640 0.038 0.000 0.202 47 D C 1.959 178.270 176.300 0.018 0.000 0.972 47 D CA 1.270 55.283 54.000 0.020 0.000 0.837 47 D CB -0.054 40.749 40.800 0.006 0.000 0.989 47 D HN 0.639 nan 8.370 nan 0.000 0.469 48 E N -0.556 119.665 120.200 0.036 0.000 2.072 48 E HA -0.168 4.205 4.350 0.038 0.000 0.191 48 E C 1.026 177.534 176.600 -0.153 0.000 0.985 48 E CA 0.747 57.112 56.400 -0.059 0.000 0.801 48 E CB -0.078 29.584 29.700 -0.064 0.000 0.750 48 E HN 0.403 nan 8.360 nan 0.000 0.452 49 Y N 1.656 121.952 120.300 -0.007 0.000 2.583 49 Y HA 0.073 4.648 4.550 0.041 0.000 0.294 49 Y C 0.404 176.297 175.900 -0.012 0.000 1.170 49 Y CA -0.407 57.688 58.100 -0.007 0.000 1.265 49 Y CB -0.212 38.247 38.460 -0.001 0.000 1.119 49 Y HN 0.024 nan 8.280 nan 0.000 0.522 50 Q N -0.084 119.763 119.800 0.078 0.000 2.255 50 Q HA 0.350 4.712 4.340 0.038 0.000 0.280 50 Q C 1.014 177.030 176.000 0.027 0.000 1.068 50 Q CA 0.865 56.693 55.803 0.042 0.000 0.911 50 Q CB 0.724 29.469 28.738 0.012 0.000 1.157 50 Q HN 0.556 nan 8.270 nan 0.000 0.380 51 G N 3.710 112.527 108.800 0.028 0.000 2.284 51 G HA2 -0.284 3.698 3.960 0.038 0.000 0.216 51 G HA3 -0.284 3.698 3.960 0.038 0.000 0.216 51 G C 0.616 175.533 174.900 0.029 0.000 1.009 51 G CA 0.189 45.299 45.100 0.017 0.000 0.625 51 G HN 0.614 nan 8.290 nan 0.000 0.501 52 K N -0.754 119.681 120.400 0.059 0.000 2.380 52 K HA 0.689 5.032 4.320 0.038 0.000 0.198 52 K C 0.157 176.800 176.600 0.073 0.000 1.070 52 K CA 0.336 56.666 56.287 0.073 0.000 1.040 52 K CB 1.350 33.922 32.500 0.119 0.000 0.903 52 K HN 0.460 nan 8.250 nan 0.000 0.549 53 L N -0.299 120.968 121.223 0.073 0.000 2.582 53 L HA 0.368 4.731 4.340 0.038 0.000 0.257 53 L C -1.948 174.937 176.870 0.026 0.000 0.974 53 L CA -0.173 54.692 54.840 0.042 0.000 0.851 53 L CB 2.629 44.706 42.059 0.030 0.000 1.424 53 L HN -0.153 nan 8.230 nan 0.000 0.412 54 T N 2.345 116.901 114.554 0.003 0.000 2.840 54 T HA 0.598 4.971 4.350 0.038 0.000 0.287 54 T C -0.989 173.699 174.700 -0.021 0.000 0.991 54 T CA -0.364 61.727 62.100 -0.015 0.000 0.964 54 T CB 1.561 70.408 68.868 -0.035 0.000 0.954 54 T HN 0.372 nan 8.240 nan 0.000 0.438 55 V N 2.964 122.862 119.914 -0.027 0.000 2.465 55 V HA 0.778 4.921 4.120 0.038 0.000 0.279 55 V C 0.279 176.339 176.094 -0.055 0.000 1.045 55 V CA -0.528 61.754 62.300 -0.030 0.000 0.938 55 V CB 1.031 32.836 31.823 -0.030 0.000 0.986 55 V HN 1.070 nan 8.190 nan 0.000 0.467 56 A N 5.254 128.047 122.820 -0.045 0.000 2.414 56 A HA 0.812 5.154 4.320 0.038 0.000 0.306 56 A C -0.660 176.913 177.584 -0.019 0.000 1.054 56 A CA -0.893 51.110 52.037 -0.057 0.000 0.724 56 A CB 1.480 20.422 19.000 -0.095 0.000 1.267 56 A HN 0.769 nan 8.150 nan 0.000 0.418 57 K N 0.549 120.980 120.400 0.052 0.000 2.207 57 K HA 0.654 4.996 4.320 0.038 0.000 0.255 57 K C -1.554 175.161 176.600 0.192 0.000 0.941 57 K CA -0.547 55.827 56.287 0.145 0.000 0.825 57 K CB 2.275 34.898 32.500 0.204 0.000 1.119 57 K HN 0.505 nan 8.250 nan 0.000 0.430 58 L N 2.900 124.195 121.223 0.119 0.000 2.404 58 L HA 0.314 4.677 4.340 0.038 0.000 0.272 58 L C -1.033 175.800 176.870 -0.061 0.000 0.980 58 L CA -0.427 54.399 54.840 -0.024 0.000 0.836 58 L CB 1.445 43.300 42.059 -0.340 0.000 1.238 58 L HN 0.553 nan 8.230 nan 0.000 0.408 59 N N 5.619 124.214 118.700 -0.175 0.000 2.415 59 N HA 0.075 4.837 4.740 0.038 0.000 0.250 59 N C 1.364 176.650 175.510 -0.374 0.000 1.127 59 N CA -0.125 52.510 53.050 -0.692 0.000 0.945 59 N CB 0.729 38.780 38.487 -0.726 0.000 1.196 59 N HN 0.892 nan 8.380 nan 0.000 0.499 60 I N 0.218 120.617 120.570 -0.285 0.000 2.657 60 I HA -0.161 4.031 4.170 0.038 0.000 0.261 60 I C 0.728 176.808 176.117 -0.062 0.000 1.212 60 I CA 1.095 62.356 61.300 -0.065 0.000 1.453 60 I CB 0.047 38.086 38.000 0.064 0.000 1.092 60 I HN 0.177 nan 8.210 nan 0.000 0.452 61 D N 1.133 121.439 120.400 -0.157 0.000 2.103 61 D HA -0.115 4.547 4.640 0.038 0.000 0.199 61 D C 2.204 178.466 176.300 -0.063 0.000 0.978 61 D CA 1.138 55.104 54.000 -0.057 0.000 0.829 61 D CB -0.134 40.618 40.800 -0.080 0.000 0.981 61 D HN 0.424 nan 8.370 nan 0.000 0.464 62 Q N 0.172 119.902 119.800 -0.117 0.000 2.451 62 Q HA 0.094 4.457 4.340 0.038 0.000 0.206 62 Q C -0.183 175.791 176.000 -0.043 0.000 0.947 62 Q CA 0.486 56.245 55.803 -0.074 0.000 0.937 62 Q CB 0.330 29.013 28.738 -0.091 0.000 1.025 62 Q HN 0.328 nan 8.270 nan 0.000 0.511 63 N N 0.671 119.346 118.700 -0.041 0.000 2.726 63 N HA 0.128 4.890 4.740 0.038 0.000 0.253 63 N C -2.395 173.122 175.510 0.011 0.000 1.530 63 N CA -0.800 52.245 53.050 -0.009 0.000 0.772 63 N CB 1.671 40.157 38.487 -0.002 0.000 1.220 63 N HN -0.001 nan 8.380 nan 0.000 0.508 64 P HA 0.046 nan 4.420 nan 0.000 0.245 64 P C 1.099 178.413 177.300 0.024 0.000 1.212 64 P CA 0.453 63.570 63.100 0.029 0.000 0.774 64 P CB 0.289 32.002 31.700 0.022 0.000 0.999 65 G N 0.006 108.814 108.800 0.013 0.000 2.545 65 G HA2 -0.080 3.902 3.960 0.038 0.000 0.212 65 G HA3 -0.080 3.902 3.960 0.038 0.000 0.212 65 G C 1.357 176.247 174.900 -0.017 0.000 1.144 65 G CA 0.538 45.634 45.100 -0.005 0.000 0.813 65 G HN 0.157 nan 8.290 nan 0.000 0.531 66 T N 1.907 116.456 114.554 -0.007 0.000 2.777 66 T HA 0.033 4.405 4.350 0.038 0.000 0.266 66 T C 2.805 177.582 174.700 0.129 0.000 1.040 66 T CA 1.360 63.443 62.100 -0.028 0.000 1.141 66 T CB -0.269 68.502 68.868 -0.162 0.000 0.868 66 T HN 0.317 nan 8.240 nan 0.000 0.444 67 A N 2.203 125.122 122.820 0.165 0.000 1.902 67 A HA -0.000 4.343 4.320 0.038 0.000 0.217 67 A C 0.159 177.733 177.584 -0.016 0.000 1.181 67 A CA 1.201 53.248 52.037 0.016 0.000 0.623 67 A CB -1.550 17.454 19.000 0.007 0.000 0.818 67 A HN 0.377 nan 8.150 nan 0.000 0.443 68 P HA -0.124 nan 4.420 nan 0.000 0.217 68 P C 0.976 178.232 177.300 -0.074 0.000 1.150 68 P CA 1.347 64.426 63.100 -0.036 0.000 0.832 68 P CB -0.089 31.593 31.700 -0.030 0.000 0.787 69 K N -1.808 118.518 120.400 -0.124 0.000 2.360 69 K HA -0.132 4.211 4.320 0.038 0.000 0.201 69 K C 0.826 177.148 176.600 -0.464 0.000 1.046 69 K CA 1.223 57.335 56.287 -0.291 0.000 0.940 69 K CB -0.373 31.899 32.500 -0.380 0.000 0.748 69 K HN 0.332 nan 8.250 nan 0.000 0.465 70 Y N -0.931 119.343 120.300 -0.043 0.000 2.612 70 Y HA 0.209 4.760 4.550 0.001 0.000 0.250 70 Y C 1.221 177.080 175.900 -0.068 0.000 1.175 70 Y CA -0.081 58.000 58.100 -0.032 0.000 1.205 70 Y CB 1.380 39.834 38.460 -0.011 0.000 1.201 70 Y HN 0.147 nan 8.280 nan 0.000 0.532 71 G N 1.068 109.877 108.800 0.015 0.000 2.162 71 G HA2 -0.322 3.661 3.960 0.038 0.000 0.260 71 G HA3 -0.322 3.661 3.960 0.038 0.000 0.260 71 G C 0.196 175.076 174.900 -0.032 0.000 0.976 71 G CA 0.021 45.116 45.100 -0.009 0.000 0.655 71 G HN 0.343 nan 8.290 nan 0.000 0.533 72 I N 0.722 121.251 120.570 -0.069 0.000 2.581 72 I HA 0.093 4.286 4.170 0.038 0.000 0.285 72 I C 1.904 177.977 176.117 -0.074 0.000 1.129 72 I CA -0.001 61.221 61.300 -0.129 0.000 1.397 72 I CB 0.600 38.410 38.000 -0.317 0.000 1.399 72 I HN 0.149 nan 8.210 nan 0.000 0.537 73 R N 4.050 124.523 120.500 -0.046 0.000 2.093 73 R HA 0.146 4.508 4.340 0.038 0.000 0.224 73 R C 0.937 177.244 176.300 0.012 0.000 1.101 73 R CA 0.652 56.744 56.100 -0.015 0.000 0.979 73 R CB 0.073 30.368 30.300 -0.009 0.000 0.877 73 R HN 0.856 nan 8.270 nan 0.000 0.441 74 G N -0.152 108.656 108.800 0.013 0.000 2.682 74 G HA2 0.506 4.488 3.960 0.038 0.000 0.303 74 G HA3 0.506 4.488 3.960 0.038 0.000 0.303 74 G C -1.434 173.502 174.900 0.061 0.000 1.341 74 G CA -0.807 44.336 45.100 0.071 0.000 0.784 74 G HN 0.125 nan 8.290 nan 0.000 0.497 75 I N -2.029 118.606 120.570 0.109 0.000 2.892 75 I HA 0.740 4.933 4.170 0.038 0.000 0.306 75 I C -2.783 173.378 176.117 0.074 0.000 1.078 75 I CA -2.646 58.701 61.300 0.079 0.000 1.032 75 I CB 2.138 40.168 38.000 0.049 0.000 1.229 75 I HN 0.199 nan 8.210 nan 0.000 0.435 76 P HA 0.387 nan 4.420 nan 0.000 0.274 76 P C -0.972 176.355 177.300 0.046 0.000 1.231 76 P CA -0.067 63.070 63.100 0.062 0.000 0.790 76 P CB 0.871 32.596 31.700 0.042 0.000 0.951 77 T N 1.778 116.383 114.554 0.086 0.000 3.105 77 T HA 0.460 4.833 4.350 0.038 0.000 0.321 77 T C -0.975 173.816 174.700 0.152 0.000 1.135 77 T CA -0.497 61.629 62.100 0.043 0.000 1.053 77 T CB 0.514 69.347 68.868 -0.058 0.000 1.133 77 T HN 0.142 nan 8.240 nan 0.000 0.463 78 L N 3.412 124.672 121.223 0.061 0.000 2.356 78 L HA 0.650 5.013 4.340 0.038 0.000 0.277 78 L C -1.263 175.685 176.870 0.129 0.000 0.996 78 L CA -1.100 53.810 54.840 0.118 0.000 0.822 78 L CB 1.664 43.711 42.059 -0.020 0.000 1.256 78 L HN 0.304 nan 8.230 nan 0.000 0.413 79 L N 4.138 125.518 121.223 0.261 0.000 2.325 79 L HA 0.464 4.827 4.340 0.038 0.000 0.281 79 L C -0.624 176.362 176.870 0.193 0.000 1.004 79 L CA -0.355 54.593 54.840 0.180 0.000 0.823 79 L CB 1.704 43.918 42.059 0.258 0.000 1.236 79 L HN 0.374 nan 8.230 nan 0.000 0.415 80 L N 5.084 126.360 121.223 0.089 0.000 2.259 80 L HA 0.506 4.869 4.340 0.038 0.000 0.288 80 L C -0.989 175.829 176.870 -0.086 0.000 1.051 80 L CA 0.281 55.167 54.840 0.077 0.000 0.824 80 L CB 0.064 42.147 42.059 0.040 0.000 1.206 80 L HN 0.300 nan 8.230 nan 0.000 0.429 81 F N 4.481 124.437 119.950 0.010 0.000 2.404 81 F HA 0.333 4.892 4.527 0.054 0.000 0.345 81 F C 1.156 176.946 175.800 -0.017 0.000 1.110 81 F CA -0.204 57.793 58.000 -0.004 0.000 1.130 81 F CB 1.405 40.390 39.000 -0.025 0.000 1.129 81 F HN 0.496 nan 8.300 nan 0.000 0.500 82 K N 1.425 121.891 120.400 0.111 0.000 2.287 82 K HA 0.197 4.540 4.320 0.038 0.000 0.199 82 K C 0.073 176.716 176.600 0.073 0.000 1.061 82 K CA 0.683 57.005 56.287 0.059 0.000 0.976 82 K CB 0.272 32.776 32.500 0.007 0.000 0.898 82 K HN 0.621 nan 8.250 nan 0.000 0.492 83 N N -1.361 117.401 118.700 0.104 0.000 2.581 83 N HA 0.203 4.965 4.740 0.038 0.000 0.274 83 N C -0.772 174.811 175.510 0.122 0.000 1.629 83 N CA 0.487 53.589 53.050 0.087 0.000 0.884 83 N CB 1.375 39.896 38.487 0.056 0.000 1.423 83 N HN 0.245 nan 8.380 nan 0.000 0.507 84 G N 0.290 109.207 108.800 0.195 0.000 2.157 84 G HA2 -0.262 3.721 3.960 0.038 0.000 0.248 84 G HA3 -0.262 3.721 3.960 0.038 0.000 0.248 84 G C -0.064 175.051 174.900 0.359 0.000 0.979 84 G CA 0.395 45.636 45.100 0.236 0.000 0.650 84 G HN 0.433 nan 8.290 nan 0.000 0.529 85 E N -0.631 119.757 120.200 0.315 0.000 2.343 85 E HA 0.652 5.024 4.350 0.038 0.000 0.270 85 E C -0.069 176.500 176.600 -0.053 0.000 0.895 85 E CA -0.694 55.821 56.400 0.191 0.000 0.767 85 E CB 2.066 31.827 29.700 0.101 0.000 1.248 85 E HN 0.345 nan 8.360 nan 0.000 0.440 86 V N 3.585 123.347 119.914 -0.254 0.000 2.455 86 V HA 0.376 4.518 4.120 0.038 0.000 0.273 86 V C 0.771 176.732 176.094 -0.222 0.000 1.045 86 V CA 0.802 62.794 62.300 -0.514 0.000 0.976 86 V CB 0.733 32.285 31.823 -0.452 0.000 0.993 86 V HN 0.881 nan 8.190 nan 0.000 0.475 87 A N 4.412 127.114 122.820 -0.197 0.000 2.063 87 A HA 0.775 5.117 4.320 0.038 0.000 0.211 87 A C 0.921 178.450 177.584 -0.092 0.000 1.177 87 A CA 0.828 52.798 52.037 -0.111 0.000 0.759 87 A CB 0.242 19.182 19.000 -0.100 0.000 0.857 87 A HN 1.165 nan 8.150 nan 0.000 0.468 88 A N -1.983 120.794 122.820 -0.072 0.000 2.610 88 A HA 0.663 5.006 4.320 0.038 0.000 0.291 88 A C -0.743 176.961 177.584 0.200 0.000 1.086 88 A CA -0.212 51.859 52.037 0.055 0.000 0.677 88 A CB 0.643 19.604 19.000 -0.065 0.000 1.278 88 A HN 0.181 nan 8.150 nan 0.000 0.414 89 T N 1.343 116.057 114.554 0.267 0.000 2.909 89 T HA 0.660 5.033 4.350 0.038 0.000 0.299 89 T C -1.153 173.513 174.700 -0.056 0.000 1.073 89 T CA -0.694 61.471 62.100 0.109 0.000 0.999 89 T CB 1.689 70.565 68.868 0.013 0.000 1.098 89 T HN 0.481 nan 8.240 nan 0.000 0.477 90 K N 2.248 122.503 120.400 -0.242 0.000 2.541 90 K HA 0.609 4.952 4.320 0.038 0.000 0.250 90 K C -1.437 175.045 176.600 -0.197 0.000 0.950 90 K CA -0.532 55.519 56.287 -0.394 0.000 0.805 90 K CB 2.256 34.269 32.500 -0.811 0.000 1.166 90 K HN 0.436 nan 8.250 nan 0.000 0.430 91 V N 1.898 121.731 119.914 -0.135 0.000 2.459 91 V HA 0.740 4.883 4.120 0.038 0.000 0.295 91 V C 0.490 176.547 176.094 -0.061 0.000 1.029 91 V CA -0.023 62.230 62.300 -0.077 0.000 0.874 91 V CB 1.145 32.937 31.823 -0.052 0.000 0.985 91 V HN 0.995 nan 8.190 nan 0.000 0.438 92 G N 3.767 112.546 108.800 -0.035 0.000 2.712 92 G HA2 0.288 4.270 3.960 0.038 0.000 0.683 92 G HA3 0.288 4.270 3.960 0.038 0.000 0.683 92 G C -0.055 174.829 174.900 -0.026 0.000 1.320 92 G CA -0.341 44.748 45.100 -0.019 0.000 0.847 92 G HN 1.662 nan 8.290 nan 0.000 0.553 93 A N -0.252 122.562 122.820 -0.011 0.000 2.511 93 A HA 0.639 4.982 4.320 0.038 0.000 0.242 93 A C 0.773 178.341 177.584 -0.026 0.000 1.069 93 A CA 1.163 53.193 52.037 -0.011 0.000 0.763 93 A CB -0.358 18.643 19.000 0.002 0.000 1.001 93 A HN 2.180 nan 8.150 nan 0.000 0.498 94 L N 0.513 121.717 121.223 -0.032 0.000 2.409 94 L HA 0.892 5.255 4.340 0.038 0.000 0.255 94 L C -0.038 176.820 176.870 -0.021 0.000 1.027 94 L CA -0.756 54.062 54.840 -0.037 0.000 0.834 94 L CB 1.912 43.928 42.059 -0.072 0.000 1.426 94 L HN 0.657 nan 8.230 nan 0.000 0.411 95 S N -0.649 115.044 115.700 -0.011 0.000 2.713 95 S HA 0.371 4.863 4.470 0.038 0.000 0.283 95 S C 0.737 175.341 174.600 0.007 0.000 1.161 95 S CA -0.163 58.036 58.200 -0.000 0.000 0.999 95 S CB 1.661 64.864 63.200 0.006 0.000 1.039 95 S HN 0.943 nan 8.310 nan 0.000 0.548 96 K N 0.412 120.821 120.400 0.015 0.000 2.147 96 K HA -0.013 4.330 4.320 0.038 0.000 0.205 96 K C 1.886 178.513 176.600 0.045 0.000 1.049 96 K CA 1.542 57.847 56.287 0.030 0.000 0.936 96 K CB -1.179 31.341 32.500 0.033 0.000 0.722 96 K HN 0.662 nan 8.250 nan 0.000 0.446 97 G N 1.418 110.241 108.800 0.038 0.000 2.421 97 G HA2 -0.268 3.714 3.960 0.038 0.000 0.216 97 G HA3 -0.268 3.714 3.960 0.038 0.000 0.216 97 G C 1.416 176.347 174.900 0.053 0.000 1.171 97 G CA 0.707 45.835 45.100 0.046 0.000 0.775 97 G HN 0.431 nan 8.290 nan 0.000 0.543 98 Q N -0.646 119.177 119.800 0.038 0.000 2.119 98 Q HA -0.001 4.361 4.340 0.038 0.000 0.201 98 Q C 2.438 178.476 176.000 0.064 0.000 0.972 98 Q CA 0.831 56.658 55.803 0.040 0.000 0.847 98 Q CB -0.224 28.519 28.738 0.009 0.000 0.903 98 Q HN 0.405 nan 8.270 nan 0.000 0.433 99 L N 1.227 122.478 121.223 0.047 0.000 2.027 99 L HA -0.126 4.236 4.340 0.038 0.000 0.206 99 L C 1.978 178.921 176.870 0.121 0.000 1.074 99 L CA 1.834 56.716 54.840 0.070 0.000 0.745 99 L CB -0.396 41.677 42.059 0.024 0.000 0.898 99 L HN -0.014 nan 8.230 nan 0.000 0.433 100 K N -1.114 119.346 120.400 0.100 0.000 2.063 100 K HA -0.236 4.107 4.320 0.038 0.000 0.208 100 K C 2.296 178.970 176.600 0.125 0.000 1.048 100 K CA 1.738 58.104 56.287 0.132 0.000 0.928 100 K CB -0.683 31.915 32.500 0.164 0.000 0.713 100 K HN 0.556 nan 8.250 nan 0.000 0.442 101 C N 0.482 119.852 119.300 0.117 0.000 2.457 101 C HA -0.077 4.405 4.460 0.038 0.000 0.278 101 C C 2.478 177.536 174.990 0.114 0.000 1.309 101 C CA 0.162 59.241 59.018 0.102 0.000 1.735 101 C CB -1.187 26.606 27.740 0.089 0.000 1.992 101 C HN 0.522 nan 8.230 nan 0.000 0.493 102 F N 1.319 121.256 119.950 -0.021 0.000 2.095 102 F HA -0.097 4.447 4.527 0.028 0.000 0.298 102 F C 1.988 177.753 175.800 -0.058 0.000 1.104 102 F CA 1.961 59.939 58.000 -0.037 0.000 1.232 102 F CB -0.234 38.739 39.000 -0.044 0.000 0.987 102 F HN 0.164 nan 8.300 nan 0.000 0.475 103 L N -0.089 121.066 121.223 -0.114 0.000 2.027 103 L HA -0.194 4.169 4.340 0.038 0.000 0.206 103 L C 2.080 178.849 176.870 -0.168 0.000 1.074 103 L CA 1.305 55.971 54.840 -0.291 0.000 0.745 103 L CB -1.013 40.772 42.059 -0.456 0.000 0.898 103 L HN 0.080 nan 8.230 nan 0.000 0.433 104 D N 0.616 121.001 120.400 -0.025 0.000 2.221 104 D HA -0.159 4.503 4.640 0.038 0.000 0.204 104 D C 2.151 178.433 176.300 -0.029 0.000 0.982 104 D CA 1.486 55.507 54.000 0.035 0.000 0.857 104 D CB 0.035 40.883 40.800 0.079 0.000 0.934 104 D HN 0.341 nan 8.370 nan 0.000 0.475 105 A N 0.474 123.248 122.820 -0.077 0.000 1.970 105 A HA -0.064 4.279 4.320 0.038 0.000 0.216 105 A C 1.846 179.342 177.584 -0.146 0.000 1.170 105 A CA 0.864 52.847 52.037 -0.090 0.000 0.645 105 A CB 0.031 18.987 19.000 -0.074 0.000 0.816 105 A HN 0.114 nan 8.150 nan 0.000 0.447 106 N N -0.907 117.642 118.700 -0.251 0.000 2.227 106 N HA 0.220 4.983 4.740 0.038 0.000 0.196 106 N C -0.063 175.335 175.510 -0.187 0.000 1.142 106 N CA -0.006 52.888 53.050 -0.261 0.000 0.887 106 N CB 0.479 38.696 38.487 -0.449 0.000 1.022 106 N HN 0.330 nan 8.380 nan 0.000 0.500 107 L N 1.510 122.642 121.223 -0.152 0.000 2.395 107 L HA 0.341 4.704 4.340 0.038 0.000 0.269 107 L C 1.089 177.937 176.870 -0.037 0.000 1.133 107 L CA -0.556 54.235 54.840 -0.081 0.000 0.812 107 L CB 0.790 42.825 42.059 -0.040 0.000 1.125 107 L HN 0.020 nan 8.230 nan 0.000 0.452 108 A N 0.000 122.807 122.820 -0.021 0.000 2.254 108 A HA 0.000 4.343 4.320 0.038 0.000 0.244 108 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 108 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486