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 1vsp_1_R DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.720 174.700 0.033 0.000 1.109 3 T CA 0.000 62.117 62.100 0.027 0.000 1.349 3 T CB 0.000 68.884 68.868 0.026 0.000 0.612 4 A N -0.897 121.954 122.820 0.050 0.000 3.251 4 A HA 0.849 5.169 4.320 -0.000 0.000 0.303 4 A C -1.031 176.642 177.584 0.149 0.000 1.144 4 A CA 0.031 52.109 52.037 0.068 0.000 0.606 4 A CB 0.151 19.165 19.000 0.024 0.000 1.494 4 A HN 0.734 nan 8.150 nan 0.000 0.653 5 Y N -0.303 119.982 120.300 -0.024 0.000 2.510 5 Y HA 0.123 4.673 4.550 -0.000 0.000 0.285 5 Y C -0.262 175.618 175.900 -0.032 0.000 1.089 5 Y CA 0.776 58.864 58.100 -0.019 0.000 1.007 5 Y CB 0.561 39.015 38.460 -0.010 0.000 1.372 5 Y HN 0.654 nan 8.280 nan 0.000 0.563 6 D N 2.331 122.777 120.400 0.076 0.000 2.569 6 D HA -0.022 4.618 4.640 -0.000 0.000 0.254 6 D C 0.709 176.905 176.300 -0.173 0.000 1.274 6 D CA 0.782 54.775 54.000 -0.012 0.000 1.306 6 D CB 1.134 41.932 40.800 -0.002 0.000 1.139 6 D HN 0.284 nan 8.370 nan 0.000 0.511 7 V N 2.268 122.055 119.914 -0.213 0.000 3.602 7 V HA 0.004 4.124 4.120 -0.000 0.000 0.186 7 V C 0.198 176.228 176.094 -0.107 0.000 1.444 7 V CA -0.214 61.950 62.300 -0.226 0.000 1.221 7 V CB 0.405 32.095 31.823 -0.221 0.000 1.180 7 V HN 0.272 nan 8.190 nan 0.000 0.554 8 I N 1.861 122.312 120.570 -0.199 0.000 2.692 8 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 8 I C 0.882 177.001 176.117 0.003 0.000 1.159 8 I CA 0.965 62.202 61.300 -0.106 0.000 1.423 8 I CB 1.217 39.094 38.000 -0.205 0.000 1.380 8 I HN 0.360 nan 8.210 nan 0.000 0.580 9 L N 5.820 127.088 121.223 0.075 0.000 3.260 9 L HA 0.711 5.051 4.340 -0.000 0.000 0.171 9 L C -0.030 176.910 176.870 0.115 0.000 1.315 9 L CA 0.534 55.444 54.840 0.115 0.000 0.886 9 L CB 0.268 42.425 42.059 0.163 0.000 1.431 9 L HN 0.724 nan 8.230 nan 0.000 0.583 10 A N -1.010 121.906 122.820 0.161 0.000 2.580 10 A HA 0.601 4.921 4.320 -0.000 0.000 0.301 10 A C -2.769 174.826 177.584 0.020 0.000 1.054 10 A CA -0.784 51.301 52.037 0.080 0.000 0.751 10 A CB -0.289 18.744 19.000 0.056 0.000 1.275 10 A HN 0.111 nan 8.150 nan 0.000 0.403 11 P HA 0.083 nan 4.420 nan 0.000 0.276 11 P C 0.789 177.398 177.300 -1.151 0.000 1.286 11 P CA 0.084 63.013 63.100 -0.286 0.000 0.883 11 P CB 0.409 32.071 31.700 -0.063 0.000 1.125 12 V N 0.143 119.502 119.914 -0.925 0.000 3.698 12 V HA 0.160 4.280 4.120 -0.000 0.000 0.280 12 V C 1.213 176.863 176.094 -0.740 0.000 0.995 12 V CA 0.389 62.088 62.300 -1.001 0.000 1.000 12 V CB 0.201 31.878 31.823 -0.244 0.000 1.248 12 V HN 0.473 nan 8.190 nan 0.000 0.429 13 L N -1.044 120.023 121.223 -0.260 0.000 2.746 13 L HA 0.455 4.795 4.340 -0.000 0.000 0.230 13 L C 1.335 178.222 176.870 0.029 0.000 1.034 13 L CA 0.357 55.155 54.840 -0.071 0.000 0.922 13 L CB -0.003 42.158 42.059 0.169 0.000 1.496 13 L HN 0.588 nan 8.230 nan 0.000 0.498 14 S N 0.597 116.335 115.700 0.063 0.000 2.606 14 S HA 0.024 4.494 4.470 -0.000 0.000 0.257 14 S C 0.904 175.538 174.600 0.057 0.000 1.327 14 S CA 0.194 58.436 58.200 0.070 0.000 0.984 14 S CB 1.143 64.384 63.200 0.069 0.000 0.941 14 S HN 0.419 nan 8.310 nan 0.000 0.576 15 E N 0.496 120.738 120.200 0.070 0.000 2.427 15 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 15 E C 1.626 178.235 176.600 0.013 0.000 1.028 15 E CA 0.824 57.269 56.400 0.075 0.000 0.864 15 E CB 0.018 29.753 29.700 0.058 0.000 0.813 15 E HN 0.529 nan 8.360 nan 0.000 0.514 16 K N -0.163 120.236 120.400 -0.002 0.000 2.152 16 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 16 K C 1.932 178.496 176.600 -0.061 0.000 1.048 16 K CA 0.999 57.269 56.287 -0.029 0.000 0.933 16 K CB -0.137 32.353 32.500 -0.016 0.000 0.721 16 K HN 0.124 nan 8.250 nan 0.000 0.447 17 A N 1.339 124.113 122.820 -0.078 0.000 1.819 17 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 17 A C 1.491 178.933 177.584 -0.237 0.000 1.226 17 A CA 1.122 53.065 52.037 -0.156 0.000 0.608 17 A CB -1.136 17.675 19.000 -0.316 0.000 0.877 17 A HN 0.277 nan 8.150 nan 0.000 0.452 18 Y N 0.359 120.520 120.300 -0.232 0.000 2.715 18 Y HA 0.134 4.684 4.550 -0.000 0.000 0.332 18 Y C 2.055 177.630 175.900 -0.543 0.000 1.213 18 Y CA 0.338 58.192 58.100 -0.410 0.000 1.304 18 Y CB -0.624 37.725 38.460 -0.185 0.000 1.041 18 Y HN 0.364 nan 8.280 nan 0.000 0.502 19 A N -1.284 121.364 122.820 -0.286 0.000 2.127 19 A HA 0.269 4.589 4.320 -0.000 0.000 0.204 19 A C 2.508 179.935 177.584 -0.262 0.000 1.243 19 A CA 0.602 52.499 52.037 -0.232 0.000 0.887 19 A CB -0.809 18.136 19.000 -0.091 0.000 0.933 19 A HN 0.415 nan 8.150 nan 0.000 0.479 20 G N 0.756 109.436 108.800 -0.201 0.000 2.679 20 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.222 20 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.222 20 G C 1.409 176.321 174.900 0.019 0.000 1.164 20 G CA 1.622 46.686 45.100 -0.060 0.000 0.769 20 G HN 0.539 nan 8.290 nan 0.000 0.610 21 F N 1.848 121.986 119.950 0.314 0.000 2.060 21 F HA -0.280 4.247 4.527 -0.000 0.000 0.293 21 F C 3.156 179.015 175.800 0.098 0.000 1.096 21 F CA 1.022 59.166 58.000 0.240 0.000 1.241 21 F CB -1.032 38.092 39.000 0.207 0.000 0.959 21 F HN 0.362 nan 8.300 nan 0.000 0.499 22 A N -0.229 122.735 122.820 0.240 0.000 2.200 22 A HA -0.333 3.987 4.320 -0.000 0.000 0.210 22 A C 1.874 179.502 177.584 0.073 0.000 1.266 22 A CA 2.663 54.778 52.037 0.130 0.000 0.839 22 A CB -1.008 18.037 19.000 0.075 0.000 0.813 22 A HN 0.523 nan 8.150 nan 0.000 0.520 23 E N -3.107 117.108 120.200 0.024 0.000 2.603 23 E HA 0.275 4.625 4.350 -0.000 0.000 0.224 23 E C 0.448 177.021 176.600 -0.045 0.000 0.896 23 E CA 0.475 56.872 56.400 -0.005 0.000 1.224 23 E CB 0.884 30.582 29.700 -0.003 0.000 1.206 23 E HN 0.573 nan 8.360 nan 0.000 0.576 24 G N 1.678 110.440 108.800 -0.064 0.000 3.302 24 G HA2 0.258 4.218 3.960 -0.000 0.000 0.338 24 G HA3 0.258 4.218 3.960 -0.000 0.000 0.338 24 G C -0.557 174.238 174.900 -0.176 0.000 1.405 24 G CA -0.571 44.458 45.100 -0.118 0.000 1.090 24 G HN -0.092 nan 8.290 nan 0.000 0.482 25 K N 1.480 121.725 120.400 -0.258 0.000 2.606 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.279 25 K C 0.312 176.629 176.600 -0.471 0.000 0.961 25 K CA 0.155 56.156 56.287 -0.477 0.000 1.002 25 K CB 0.003 32.180 32.500 -0.538 0.000 0.871 25 K HN 0.480 nan 8.250 nan 0.000 0.508 26 Y N 0.266 120.476 120.300 -0.150 0.000 2.709 26 Y HA 0.038 4.588 4.550 -0.000 0.000 0.348 26 Y C 1.072 176.774 175.900 -0.330 0.000 1.267 26 Y CA -0.510 57.478 58.100 -0.187 0.000 1.486 26 Y CB -0.915 37.486 38.460 -0.098 0.000 1.356 26 Y HN 0.506 nan 8.280 nan 0.000 0.639 27 T N 1.139 115.625 114.554 -0.114 0.000 2.860 27 T HA 0.448 4.798 4.350 -0.000 0.000 0.299 27 T C -0.432 174.337 174.700 0.114 0.000 1.045 27 T CA -0.478 61.514 62.100 -0.179 0.000 1.071 27 T CB 0.314 69.175 68.868 -0.011 0.000 0.985 27 T HN 0.481 nan 8.240 nan 0.000 0.537 28 F N -0.590 119.376 119.950 0.027 0.000 2.598 28 F HA 0.624 5.151 4.527 -0.000 0.000 0.327 28 F C -0.647 175.359 175.800 0.343 0.000 1.057 28 F CA -1.447 56.588 58.000 0.058 0.000 0.957 28 F CB 1.892 40.895 39.000 0.003 0.000 1.278 28 F HN 0.384 nan 8.300 nan 0.000 0.484 29 W N 1.196 122.606 121.300 0.183 0.000 2.864 29 W HA 0.763 5.423 4.660 -0.000 0.000 0.343 29 W C -0.748 175.802 176.519 0.051 0.000 1.109 29 W CA -1.132 56.261 57.345 0.080 0.000 1.192 29 W CB 1.246 30.740 29.460 0.057 0.000 1.426 29 W HN 0.309 nan 8.180 nan 0.000 0.529 30 V N -0.048 119.981 119.914 0.193 0.000 3.167 30 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 30 V C -1.242 174.891 176.094 0.065 0.000 1.650 30 V CA -0.915 61.457 62.300 0.119 0.000 0.988 30 V CB 1.589 33.473 31.823 0.102 0.000 1.033 30 V HN 0.523 nan 8.190 nan 0.000 0.483 31 H N 2.956 122.012 119.070 -0.022 0.000 2.707 31 H HA 0.354 4.910 4.556 -0.000 0.000 0.359 31 H C -1.670 173.629 175.328 -0.049 0.000 1.113 31 H CA -0.138 55.891 56.048 -0.033 0.000 1.422 31 H CB 1.595 31.342 29.762 -0.026 0.000 1.443 31 H HN 0.398 nan 8.280 nan 0.000 0.591 32 P HA -0.168 nan 4.420 nan 0.000 0.198 32 P C 0.163 177.439 177.300 -0.040 0.000 1.043 32 P CA 1.135 64.109 63.100 -0.211 0.000 0.892 32 P CB 0.398 31.925 31.700 -0.290 0.000 0.701 33 K N -0.486 119.915 120.400 0.001 0.000 2.829 33 K HA 0.387 4.707 4.320 -0.000 0.000 0.302 33 K C 0.258 176.941 176.600 0.138 0.000 1.028 33 K CA 0.073 56.410 56.287 0.082 0.000 1.054 33 K CB -0.946 31.588 32.500 0.057 0.000 1.279 33 K HN 0.497 nan 8.250 nan 0.000 0.485 34 A N 0.693 123.575 122.820 0.104 0.000 1.616 34 A HA -0.129 4.191 4.320 -0.000 0.000 0.208 34 A C -0.142 177.482 177.584 0.067 0.000 1.293 34 A CA 0.827 52.913 52.037 0.081 0.000 0.657 34 A CB -1.908 17.142 19.000 0.084 0.000 1.154 34 A HN 0.431 nan 8.150 nan 0.000 0.202 35 T N 4.493 119.077 114.554 0.050 0.000 3.400 35 T HA 0.215 4.565 4.350 -0.000 0.000 0.364 35 T C 0.571 175.287 174.700 0.026 0.000 1.636 35 T CA -0.213 61.912 62.100 0.043 0.000 1.211 35 T CB 0.011 68.908 68.868 0.049 0.000 1.180 35 T HN 0.549 nan 8.240 nan 0.000 0.730 36 K N 2.142 122.552 120.400 0.017 0.000 2.199 36 K HA 0.015 4.335 4.320 -0.000 0.000 0.226 36 K C 1.776 178.382 176.600 0.009 0.000 1.237 36 K CA -0.163 56.128 56.287 0.007 0.000 1.170 36 K CB 0.035 32.531 32.500 -0.007 0.000 1.418 36 K HN 0.435 nan 8.250 nan 0.000 0.255 37 T N 1.570 116.132 114.554 0.013 0.000 2.684 37 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 37 T C 0.760 175.466 174.700 0.010 0.000 1.032 37 T CA 1.596 63.704 62.100 0.012 0.000 1.155 37 T CB -0.051 68.823 68.868 0.011 0.000 0.857 37 T HN 0.553 nan 8.240 nan 0.000 0.457 38 E N 2.324 122.530 120.200 0.009 0.000 2.046 38 E HA 0.250 4.600 4.350 -0.000 0.000 0.279 38 E C -0.084 176.521 176.600 0.009 0.000 0.989 38 E CA -0.766 55.640 56.400 0.010 0.000 0.798 38 E CB 0.520 30.227 29.700 0.011 0.000 1.086 38 E HN 0.588 nan 8.360 nan 0.000 0.399 39 I N 0.300 120.876 120.570 0.011 0.000 3.801 39 I HA 0.237 4.407 4.170 -0.000 0.000 0.338 39 I C 1.118 177.247 176.117 0.020 0.000 1.513 39 I CA -0.737 60.566 61.300 0.006 0.000 1.197 39 I CB 0.134 38.136 38.000 0.004 0.000 1.300 39 I HN 0.200 nan 8.210 nan 0.000 0.433 40 K N 1.232 121.648 120.400 0.028 0.000 2.147 40 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 40 K C 0.573 177.210 176.600 0.062 0.000 1.049 40 K CA 1.228 57.540 56.287 0.041 0.000 0.936 40 K CB -0.212 32.309 32.500 0.035 0.000 0.722 40 K HN 0.570 nan 8.250 nan 0.000 0.446 41 N N -0.314 118.424 118.700 0.063 0.000 2.802 41 N HA 0.120 4.860 4.740 -0.000 0.000 0.288 41 N C -0.119 175.471 175.510 0.133 0.000 1.268 41 N CA -0.393 52.725 53.050 0.114 0.000 1.035 41 N CB 0.795 39.348 38.487 0.110 0.000 1.353 41 N HN 0.142 nan 8.380 nan 0.000 0.522 42 A N -0.734 122.142 122.820 0.095 0.000 1.655 42 A HA 0.075 4.395 4.320 -0.000 0.000 0.180 42 A C 1.260 178.921 177.584 0.128 0.000 1.582 42 A CA -0.005 52.034 52.037 0.003 0.000 1.292 42 A CB -0.230 18.695 19.000 -0.125 0.000 1.144 42 A HN 0.146 nan 8.150 nan 0.000 0.609 43 V N 0.564 120.538 119.914 0.100 0.000 2.492 43 V HA 0.033 4.153 4.120 -0.000 0.000 0.241 43 V C 1.898 178.084 176.094 0.153 0.000 1.041 43 V CA 2.353 64.736 62.300 0.139 0.000 1.057 43 V CB 0.203 32.053 31.823 0.044 0.000 0.711 43 V HN 0.673 nan 8.190 nan 0.000 0.468 44 E N 0.004 120.267 120.200 0.105 0.000 2.515 44 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 44 E C 1.349 178.011 176.600 0.103 0.000 1.071 44 E CA 1.396 57.851 56.400 0.092 0.000 0.880 44 E CB 0.016 29.754 29.700 0.064 0.000 0.828 44 E HN 0.826 nan 8.360 nan 0.000 0.540 45 T N -4.746 109.889 114.554 0.135 0.000 3.058 45 T HA 0.504 4.854 4.350 -0.000 0.000 0.278 45 T C 0.965 175.758 174.700 0.156 0.000 0.974 45 T CA 0.079 62.259 62.100 0.133 0.000 0.893 45 T CB 1.050 70.010 68.868 0.152 0.000 1.138 45 T HN 0.117 nan 8.240 nan 0.000 0.529 46 A N 1.024 123.966 122.820 0.203 0.000 2.051 46 A HA 0.587 4.907 4.320 -0.000 0.000 0.218 46 A C 1.375 179.025 177.584 0.110 0.000 1.575 46 A CA 0.104 52.256 52.037 0.191 0.000 0.700 46 A CB -0.660 18.532 19.000 0.320 0.000 1.245 46 A HN 0.295 nan 8.150 nan 0.000 0.536 47 F N -0.638 119.312 119.950 -0.000 0.000 2.335 47 F HA 0.194 4.721 4.527 -0.000 0.000 0.296 47 F C 1.617 177.424 175.800 0.012 0.000 1.091 47 F CA 1.177 59.177 58.000 -0.001 0.000 1.399 47 F CB -0.026 38.968 39.000 -0.010 0.000 1.067 47 F HN 0.321 nan 8.300 nan 0.000 0.520 48 K N -1.524 119.009 120.400 0.222 0.000 8.159 48 K HA -0.180 4.140 4.320 -0.000 0.000 0.490 48 K C 0.164 176.834 176.600 0.117 0.000 0.365 48 K CA 0.914 57.278 56.287 0.128 0.000 1.964 48 K CB -1.578 30.974 32.500 0.087 0.000 0.644 48 K HN -0.048 nan 8.250 nan 0.000 0.917 49 V N 2.670 122.660 119.914 0.127 0.000 2.655 49 V HA -0.011 4.109 4.120 -0.000 0.000 0.273 49 V C 0.450 176.581 176.094 0.062 0.000 0.957 49 V CA 0.393 62.746 62.300 0.088 0.000 1.167 49 V CB -0.286 31.594 31.823 0.094 0.000 0.923 49 V HN 0.260 nan 8.190 nan 0.000 0.462 50 K N 4.982 125.409 120.400 0.045 0.000 2.440 50 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 50 K C -0.054 176.551 176.600 0.008 0.000 0.980 50 K CA 0.490 56.795 56.287 0.030 0.000 0.953 50 K CB 0.971 33.486 32.500 0.026 0.000 0.925 50 K HN 1.068 nan 8.250 nan 0.000 0.497 51 V N 1.145 121.061 119.914 0.003 0.000 3.019 51 V HA 0.604 4.724 4.120 -0.000 0.000 0.317 51 V C 0.274 176.357 176.094 -0.019 0.000 1.094 51 V CA -0.578 61.711 62.300 -0.018 0.000 1.000 51 V CB 1.786 33.602 31.823 -0.011 0.000 1.060 51 V HN 0.536 nan 8.190 nan 0.000 0.443 52 V N 0.781 120.673 119.914 -0.037 0.000 3.654 52 V HA 0.360 4.480 4.120 -0.000 0.000 0.204 52 V C 0.846 176.918 176.094 -0.037 0.000 1.135 52 V CA 0.377 62.658 62.300 -0.032 0.000 1.368 52 V CB -0.196 31.607 31.823 -0.034 0.000 1.519 52 V HN 0.944 nan 8.190 nan 0.000 0.496 53 K N -0.009 120.359 120.400 -0.053 0.000 2.095 53 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 53 K C -1.416 175.143 176.600 -0.068 0.000 0.977 53 K CA -0.122 56.134 56.287 -0.052 0.000 0.900 53 K CB 1.942 34.413 32.500 -0.050 0.000 1.060 53 K HN 0.149 nan 8.250 nan 0.000 0.449 54 V N 1.902 121.785 119.914 -0.051 0.000 3.232 54 V HA 0.518 4.638 4.120 -0.000 0.000 0.303 54 V C -1.556 174.517 176.094 -0.035 0.000 1.311 54 V CA -0.604 61.665 62.300 -0.052 0.000 1.061 54 V CB 2.442 34.244 31.823 -0.034 0.000 1.085 54 V HN 1.054 nan 8.190 nan 0.000 0.447 55 N N 0.463 119.144 118.700 -0.032 0.000 3.621 55 N HA 0.517 5.257 4.740 -0.000 0.000 0.345 55 N C -1.320 174.185 175.510 -0.007 0.000 1.646 55 N CA 0.142 53.182 53.050 -0.016 0.000 0.731 55 N CB 1.836 40.311 38.487 -0.021 0.000 2.435 55 N HN 0.873 nan 8.380 nan 0.000 0.613 56 T N -1.202 113.356 114.554 0.006 0.000 2.971 56 T HA 0.468 4.818 4.350 -0.000 0.000 0.304 56 T C 0.349 175.054 174.700 0.009 0.000 1.038 56 T CA -0.682 61.427 62.100 0.015 0.000 1.007 56 T CB 1.462 70.406 68.868 0.126 0.000 1.055 56 T HN 0.432 nan 8.240 nan 0.000 0.451 57 L N 3.001 124.183 121.223 -0.068 0.000 2.038 57 L HA 0.390 4.730 4.340 -0.000 0.000 0.205 57 L C 0.262 177.138 176.870 0.010 0.000 1.151 57 L CA 0.494 55.297 54.840 -0.061 0.000 0.799 57 L CB -0.236 41.753 42.059 -0.118 0.000 0.926 57 L HN 0.988 nan 8.230 nan 0.000 0.457 58 H N -0.465 118.569 119.070 -0.060 0.000 3.286 58 H HA -0.084 4.472 4.556 -0.000 0.000 0.358 58 H C -0.503 174.788 175.328 -0.062 0.000 1.143 58 H CA 0.510 56.521 56.048 -0.062 0.000 1.147 58 H CB -1.541 28.193 29.762 -0.047 0.000 1.568 58 H HN 0.388 nan 8.280 nan 0.000 0.401 59 V N -0.827 119.094 119.914 0.010 0.000 6.316 59 V HA 0.704 4.824 4.120 -0.000 0.000 0.299 59 V C 1.120 177.191 176.094 -0.039 0.000 1.651 59 V CA -0.415 61.877 62.300 -0.013 0.000 0.664 59 V CB 0.513 32.318 31.823 -0.031 0.000 1.471 59 V HN 0.533 nan 8.190 nan 0.000 0.398 60 R N 0.026 120.493 120.500 -0.054 0.000 3.148 60 R HA 0.146 4.486 4.340 -0.000 0.000 0.690 60 R C 0.842 177.110 176.300 -0.054 0.000 0.295 60 R CA 2.219 58.283 56.100 -0.061 0.000 2.105 60 R CB -1.314 28.932 30.300 -0.091 0.000 0.730 60 R HN 2.322 nan 8.270 nan 0.000 0.663 61 G N -1.131 107.639 108.800 -0.051 0.000 3.468 61 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.219 61 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.219 61 G C -1.089 173.792 174.900 -0.031 0.000 0.968 61 G CA 0.104 45.173 45.100 -0.051 0.000 0.851 61 G HN 0.636 nan 8.290 nan 0.000 0.524 62 K N 0.122 120.514 120.400 -0.014 0.000 2.350 62 K HA 0.940 5.260 4.320 -0.000 0.000 0.241 62 K C -0.006 176.601 176.600 0.013 0.000 0.994 62 K CA -0.958 55.334 56.287 0.008 0.000 0.839 62 K CB 2.638 35.145 32.500 0.012 0.000 1.244 62 K HN 0.019 nan 8.250 nan 0.000 0.443 63 K N -0.195 120.221 120.400 0.027 0.000 2.071 63 K HA 0.442 4.762 4.320 -0.000 0.000 0.308 63 K C -0.943 175.671 176.600 0.023 0.000 0.953 63 K CA -0.106 56.196 56.287 0.025 0.000 0.746 63 K CB 0.700 33.219 32.500 0.033 0.000 3.469 63 K HN 0.930 nan 8.250 nan 0.000 1.213 64 K N -0.282 120.131 120.400 0.023 0.000 2.522 64 K HA 0.453 4.773 4.320 -0.000 0.000 0.270 64 K C -1.221 175.386 176.600 0.013 0.000 0.926 64 K CA -0.774 55.523 56.287 0.017 0.000 0.730 64 K CB 0.584 33.092 32.500 0.013 0.000 1.418 64 K HN 0.179 nan 8.250 nan 0.000 0.337 65 R N 1.302 121.807 120.500 0.007 0.000 1.933 65 R HA -0.154 4.186 4.340 -0.000 0.000 0.367 65 R C 0.149 176.447 176.300 -0.004 0.000 1.206 65 R CA 0.944 57.046 56.100 0.003 0.000 1.060 65 R CB -1.749 28.553 30.300 0.004 0.000 3.102 65 R HN 0.822 nan 8.270 nan 0.000 0.490 66 L N -1.447 119.772 121.223 -0.007 0.000 3.566 66 L HA -0.340 4.000 4.340 -0.000 0.000 0.071 66 L C 1.377 178.236 176.870 -0.019 0.000 4.379 66 L CA 2.754 57.586 54.840 -0.015 0.000 0.580 66 L CB -2.108 39.939 42.059 -0.021 0.000 3.524 66 L HN 0.716 nan 8.230 nan 0.000 0.876 67 G N -1.115 107.669 108.800 -0.027 0.000 2.851 67 G HA2 0.605 4.565 3.960 -0.000 0.000 0.208 67 G HA3 0.605 4.565 3.960 -0.000 0.000 0.208 67 G C 0.262 175.157 174.900 -0.007 0.000 1.894 67 G CA 0.831 45.910 45.100 -0.035 0.000 0.732 67 G HN 0.430 nan 8.290 nan 0.000 0.802 68 R N -3.413 117.082 120.500 -0.007 0.000 3.217 68 R HA 0.485 4.825 4.340 -0.000 0.000 0.261 68 R C -1.691 174.738 176.300 0.215 0.000 1.028 68 R CA -0.816 55.340 56.100 0.093 0.000 0.895 68 R CB 0.392 30.776 30.300 0.140 0.000 1.487 68 R HN 0.542 nan 8.270 nan 0.000 0.419 69 Y N 0.927 121.222 120.300 -0.008 0.000 2.868 69 Y HA -0.111 4.439 4.550 -0.000 0.000 0.030 69 Y C -1.685 174.209 175.900 -0.011 0.000 2.236 69 Y CA -0.190 57.904 58.100 -0.010 0.000 1.171 69 Y CB -0.134 38.322 38.460 -0.008 0.000 1.871 69 Y HN 0.325 nan 8.280 nan 0.000 0.284 70 L N 3.619 124.877 121.223 0.059 0.000 2.795 70 L HA 0.618 4.958 4.340 -0.000 0.000 0.260 70 L C -0.278 176.577 176.870 -0.025 0.000 0.935 70 L CA 0.909 55.762 54.840 0.022 0.000 0.985 70 L CB 1.416 43.496 42.059 0.035 0.000 1.433 70 L HN 1.165 nan 8.230 nan 0.000 0.447 71 G N 4.968 113.742 108.800 -0.043 0.000 3.307 71 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 71 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 71 G C -0.096 174.748 174.900 -0.092 0.000 0.983 71 G CA 0.091 45.151 45.100 -0.067 0.000 0.804 71 G HN 1.152 nan 8.290 nan 0.000 0.531 72 K N 1.546 121.881 120.400 -0.108 0.000 2.706 72 K HA 0.311 4.631 4.320 -0.000 0.000 0.290 72 K C 0.419 176.951 176.600 -0.113 0.000 1.063 72 K CA -0.211 56.002 56.287 -0.122 0.000 0.967 72 K CB 0.621 33.035 32.500 -0.144 0.000 1.157 72 K HN 0.507 nan 8.250 nan 0.000 0.476 73 R N 1.957 122.393 120.500 -0.107 0.000 3.070 73 R HA 0.234 4.574 4.340 -0.000 0.000 0.252 73 R C -2.197 174.042 176.300 -0.101 0.000 1.370 73 R CA -1.837 54.225 56.100 -0.063 0.000 1.482 73 R CB 0.282 30.578 30.300 -0.007 0.000 1.220 73 R HN 0.521 nan 8.270 nan 0.000 0.622 74 P HA -0.128 nan 4.420 nan 0.000 0.260 74 P C -0.717 176.406 177.300 -0.294 0.000 1.172 74 P CA 0.486 63.444 63.100 -0.237 0.000 0.760 74 P CB 0.670 32.209 31.700 -0.268 0.000 0.773 75 D N 3.693 123.909 120.400 -0.306 0.000 2.454 75 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 75 D C -0.682 175.488 176.300 -0.217 0.000 1.129 75 D CA -0.607 53.178 54.000 -0.358 0.000 0.877 75 D CB 0.511 41.145 40.800 -0.277 0.000 1.082 75 D HN 0.129 nan 8.370 nan 0.000 0.537 76 R N 2.458 122.840 120.500 -0.197 0.000 2.604 76 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 76 R C -0.504 175.798 176.300 0.004 0.000 1.052 76 R CA -0.781 55.282 56.100 -0.060 0.000 0.902 76 R CB 1.929 32.103 30.300 -0.208 0.000 1.233 76 R HN 0.250 nan 8.270 nan 0.000 0.455 77 K N 1.152 121.606 120.400 0.090 0.000 1.679 77 K HA 0.488 4.808 4.320 -0.000 0.000 0.300 77 K C -1.359 175.229 176.600 -0.019 0.000 0.874 77 K CA 0.255 56.559 56.287 0.029 0.000 0.404 77 K CB 0.370 32.853 32.500 -0.027 0.000 3.194 77 K HN 0.575 nan 8.250 nan 0.000 1.138 78 K N -1.431 118.881 120.400 -0.148 0.000 2.614 78 K HA 0.749 5.069 4.320 -0.000 0.000 0.292 78 K C -1.749 174.613 176.600 -0.397 0.000 0.786 78 K CA -0.597 55.404 56.287 -0.478 0.000 0.624 78 K CB 0.160 32.161 32.500 -0.832 0.000 1.281 78 K HN 0.593 nan 8.250 nan 0.000 0.356 79 A N 0.101 122.553 122.820 -0.613 0.000 2.577 79 A HA 0.559 4.879 4.320 -0.000 0.000 0.297 79 A C 0.232 177.611 177.584 -0.341 0.000 1.060 79 A CA -0.978 50.864 52.037 -0.325 0.000 0.697 79 A CB 0.463 19.374 19.000 -0.148 0.000 1.281 79 A HN 0.674 nan 8.150 nan 0.000 0.402 80 I N 0.738 121.182 120.570 -0.211 0.000 2.071 80 I HA 0.004 4.174 4.170 -0.000 0.000 0.214 80 I C 1.294 177.310 176.117 -0.168 0.000 1.020 80 I CA 2.118 63.312 61.300 -0.178 0.000 1.334 80 I CB -0.456 37.477 38.000 -0.111 0.000 1.073 80 I HN 0.659 nan 8.210 nan 0.000 0.388 81 V N -2.465 117.386 119.914 -0.105 0.000 3.507 81 V HA -0.059 4.061 4.120 -0.000 0.000 0.317 81 V C -0.320 175.750 176.094 -0.039 0.000 1.903 81 V CA 0.094 62.348 62.300 -0.077 0.000 0.941 81 V CB 0.999 32.774 31.823 -0.081 0.000 0.938 81 V HN 0.578 nan 8.190 nan 0.000 0.480 82 Q N -0.598 119.189 119.800 -0.021 0.000 2.525 82 Q HA 0.474 4.814 4.340 -0.000 0.000 0.203 82 Q C 0.594 176.591 176.000 -0.004 0.000 0.947 82 Q CA 2.717 58.517 55.803 -0.005 0.000 0.881 82 Q CB 0.893 29.637 28.738 0.010 0.000 1.049 82 Q HN 1.404 nan 8.270 nan 0.000 0.600 83 V N -3.862 116.052 119.914 0.000 0.000 6.787 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.054 83 V C 1.224 177.325 176.094 0.012 0.000 0.792 83 V CA -0.055 62.247 62.300 0.004 0.000 0.833 83 V CB -0.363 31.464 31.823 0.007 0.000 1.538 83 V HN 0.041 nan 8.190 nan 0.000 0.665 84 A N 1.039 123.870 122.820 0.018 0.000 1.975 84 A HA 0.428 4.748 4.320 -0.000 0.000 0.215 84 A C -1.075 176.530 177.584 0.035 0.000 1.170 84 A CA 1.200 53.253 52.037 0.027 0.000 0.656 84 A CB -1.892 17.123 19.000 0.025 0.000 0.821 84 A HN 0.692 nan 8.150 nan 0.000 0.449 85 P HA 0.418 nan 4.420 nan 0.000 0.276 85 P C 0.002 177.332 177.300 0.050 0.000 1.264 85 P CA 0.641 63.767 63.100 0.044 0.000 0.769 85 P CB 0.872 32.596 31.700 0.040 0.000 0.840 86 G N 2.070 110.914 108.800 0.073 0.000 5.374 86 G HA2 0.053 4.013 3.960 -0.000 0.000 0.198 86 G HA3 0.053 4.013 3.960 -0.000 0.000 0.198 86 G C -0.127 174.868 174.900 0.158 0.000 0.812 86 G CA -0.329 44.819 45.100 0.081 0.000 0.614 86 G HN 0.376 nan 8.290 nan 0.000 0.357 87 Q N 0.099 120.000 119.800 0.167 0.000 2.286 87 Q HA 0.591 4.931 4.340 -0.000 0.000 0.169 87 Q C 0.091 176.253 176.000 0.270 0.000 1.082 87 Q CA -0.659 55.254 55.803 0.184 0.000 1.101 87 Q CB 0.354 29.156 28.738 0.107 0.000 1.877 87 Q HN 0.102 nan 8.270 nan 0.000 0.561 88 K N 0.117 120.628 120.400 0.185 0.000 6.098 88 K HA -0.219 4.101 4.320 -0.000 0.000 0.538 88 K C -0.828 175.940 176.600 0.280 0.000 1.338 88 K CA 0.967 57.350 56.287 0.160 0.000 1.473 88 K CB -1.698 30.854 32.500 0.086 0.000 1.815 88 K HN 0.721 nan 8.250 nan 0.000 0.359 89 I N 0.412 121.081 120.570 0.166 0.000 5.029 89 I HA -0.326 3.844 4.170 -0.000 0.000 0.302 89 I C 1.500 177.650 176.117 0.056 0.000 1.678 89 I CA 0.862 62.231 61.300 0.115 0.000 0.544 89 I CB -1.042 37.059 38.000 0.169 0.000 3.481 89 I HN 0.681 nan 8.210 nan 0.000 0.882 90 E N 1.846 122.082 120.200 0.059 0.000 1.997 90 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 90 E C 1.571 177.858 176.600 -0.521 0.000 0.990 90 E CA 1.493 57.701 56.400 -0.319 0.000 0.845 90 E CB 0.002 29.535 29.700 -0.279 0.000 0.795 90 E HN 0.488 nan 8.360 nan 0.000 0.479 91 A N 0.754 123.383 122.820 -0.319 0.000 3.003 91 A HA 0.316 4.636 4.320 -0.000 0.000 0.301 91 A C 0.089 177.616 177.584 -0.094 0.000 1.280 91 A CA -0.116 51.795 52.037 -0.211 0.000 0.973 91 A CB -0.273 18.611 19.000 -0.193 0.000 1.110 91 A HN 0.147 nan 8.150 nan 0.000 0.590 92 L N -0.099 121.089 121.223 -0.057 0.000 2.861 92 L HA 0.353 4.693 4.340 -0.000 0.000 0.290 92 L C 0.573 177.443 176.870 0.000 0.000 1.346 92 L CA 0.084 54.909 54.840 -0.025 0.000 0.779 92 L CB -0.122 41.925 42.059 -0.020 0.000 1.143 92 L HN 0.729 nan 8.230 nan 0.000 0.548 93 E N -1.231 118.979 120.200 0.017 0.000 1.691 93 E HA 0.304 4.654 4.350 -0.000 0.000 0.228 93 E C 0.465 177.096 176.600 0.051 0.000 1.065 93 E CA 0.203 56.633 56.400 0.050 0.000 1.388 93 E CB 0.569 30.326 29.700 0.095 0.000 4.221 93 E HN 0.198 nan 8.360 nan 0.000 0.873 94 G N 0.000 108.829 108.800 0.048 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925