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 2w88_1_B DATA FIRST_RESID 0 DATA SEQUENCE METFTVKMGA DSGLLQFEPA NVTVHPGDTV KWVNNKLPPH NILFDDKQVP DATA SEQUENCE GASKELADKL SHSQLMFSPG ESYEITFSSD FPAGTYTYYC APHRGAGMVG DATA SEQUENCE KITVEG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.291 176.300 -0.014 0.000 1.140 0 M CA 0.000 55.320 55.300 0.033 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 E N 1.471 121.657 120.200 -0.023 0.000 2.433 1 E HA 0.599 4.948 4.350 -0.001 0.000 0.278 1 E C -1.513 174.998 176.600 -0.149 0.000 0.976 1 E CA -0.491 55.819 56.400 -0.149 0.000 0.793 1 E CB 2.595 32.093 29.700 -0.338 0.000 1.311 1 E HN 0.657 nan 8.360 nan 0.000 0.460 2 T N 2.150 116.578 114.554 -0.210 0.000 2.753 2 T HA 0.377 4.726 4.350 -0.001 0.000 0.297 2 T C -0.845 173.704 174.700 -0.252 0.000 0.981 2 T CA -0.302 61.711 62.100 -0.145 0.000 0.956 2 T CB -0.240 68.564 68.868 -0.107 0.000 0.936 2 T HN 0.172 nan 8.240 nan 0.000 0.463 3 F N 2.594 122.448 119.950 -0.161 0.000 2.413 3 F HA 0.273 4.800 4.527 -0.001 0.000 0.359 3 F C 1.398 177.067 175.800 -0.217 0.000 1.122 3 F CA -0.671 57.223 58.000 -0.177 0.000 1.160 3 F CB 0.510 39.386 39.000 -0.207 0.000 1.146 3 F HN 0.344 nan 8.300 nan 0.000 0.514 4 T N 3.863 118.393 114.554 -0.040 0.000 2.832 4 T HA 0.423 4.773 4.350 -0.001 0.000 0.296 4 T C -0.183 174.478 174.700 -0.065 0.000 0.968 4 T CA -0.430 61.626 62.100 -0.073 0.000 1.107 4 T CB 0.969 69.811 68.868 -0.043 0.000 0.916 4 T HN 0.219 nan 8.240 nan 0.000 0.517 5 V N 5.013 124.849 119.914 -0.129 0.000 2.378 5 V HA 0.303 4.423 4.120 -0.001 0.000 0.288 5 V C 0.246 176.426 176.094 0.142 0.000 1.016 5 V CA -1.026 61.262 62.300 -0.020 0.000 0.840 5 V CB 1.367 33.090 31.823 -0.167 0.000 0.994 5 V HN 0.765 nan 8.190 nan 0.000 0.431 6 K N 5.111 125.595 120.400 0.141 0.000 2.350 6 K HA 0.449 4.768 4.320 -0.001 0.000 0.279 6 K C -0.324 176.364 176.600 0.146 0.000 1.027 6 K CA -0.015 56.344 56.287 0.120 0.000 0.969 6 K CB 0.740 33.275 32.500 0.058 0.000 0.954 6 K HN 0.582 nan 8.250 nan 0.000 0.474 7 M N 2.532 122.163 119.600 0.052 0.000 2.111 7 M HA 0.202 4.681 4.480 -0.001 0.000 0.351 7 M C 0.126 176.115 176.300 -0.518 0.000 1.214 7 M CA -0.056 55.065 55.300 -0.299 0.000 1.120 7 M CB 1.005 33.457 32.600 -0.247 0.000 1.443 7 M HN 0.905 nan 8.290 nan 0.000 0.429 8 G N 2.411 110.898 108.800 -0.522 0.000 3.402 8 G HA2 0.079 4.038 3.960 -0.001 0.000 0.686 8 G HA3 0.079 4.038 3.960 -0.001 0.000 0.686 8 G C -0.439 174.389 174.900 -0.120 0.000 0.983 8 G CA -0.502 44.431 45.100 -0.278 0.000 0.821 8 G HN 1.025 nan 8.290 nan 0.000 0.500 9 A N 2.172 124.937 122.820 -0.091 0.000 2.406 9 A HA 0.587 4.906 4.320 -0.001 0.000 0.243 9 A C 1.449 179.019 177.584 -0.024 0.000 1.082 9 A CA 0.843 52.856 52.037 -0.040 0.000 0.786 9 A CB 0.284 19.265 19.000 -0.032 0.000 1.029 9 A HN 0.765 nan 8.150 nan 0.000 0.495 10 D N 0.772 121.167 120.400 -0.009 0.000 2.116 10 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 10 D C 2.375 178.672 176.300 -0.006 0.000 0.998 10 D CA 2.231 56.229 54.000 -0.003 0.000 0.836 10 D CB -0.361 40.440 40.800 0.002 0.000 0.951 10 D HN 0.690 nan 8.370 nan 0.000 0.449 11 S N -0.873 114.821 115.700 -0.010 0.000 2.420 11 S HA -0.072 4.397 4.470 -0.001 0.000 0.237 11 S C 1.856 176.446 174.600 -0.016 0.000 1.023 11 S CA 1.597 59.790 58.200 -0.011 0.000 0.991 11 S CB -0.196 62.997 63.200 -0.012 0.000 0.792 11 S HN 0.429 nan 8.310 nan 0.000 0.488 12 G N 0.153 108.938 108.800 -0.024 0.000 2.184 12 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.206 12 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.206 12 G C -0.086 174.783 174.900 -0.052 0.000 0.995 12 G CA -0.084 44.996 45.100 -0.032 0.000 0.651 12 G HN 0.505 nan 8.290 nan 0.000 0.511 13 L N 1.069 122.260 121.223 -0.053 0.000 2.426 13 L HA 0.397 4.737 4.340 -0.001 0.000 0.271 13 L C 1.226 178.031 176.870 -0.108 0.000 1.169 13 L CA -0.525 54.275 54.840 -0.067 0.000 0.836 13 L CB 0.828 42.859 42.059 -0.047 0.000 1.112 13 L HN 0.065 nan 8.230 nan 0.000 0.465 14 L N 4.475 125.617 121.223 -0.135 0.000 2.382 14 L HA 0.170 4.509 4.340 -0.001 0.000 0.259 14 L C -0.033 176.730 176.870 -0.178 0.000 1.291 14 L CA 0.308 55.023 54.840 -0.208 0.000 1.176 14 L CB -0.555 41.349 42.059 -0.259 0.000 1.373 14 L HN 0.659 nan 8.230 nan 0.000 0.426 15 Q N 0.659 120.333 119.800 -0.209 0.000 2.456 15 Q HA 0.500 4.839 4.340 -0.001 0.000 0.283 15 Q C -1.221 174.631 176.000 -0.246 0.000 1.084 15 Q CA -0.828 54.883 55.803 -0.154 0.000 0.801 15 Q CB 2.781 31.490 28.738 -0.047 0.000 1.434 15 Q HN 0.155 nan 8.270 nan 0.000 0.419 16 F N 1.313 121.267 119.950 0.008 0.000 2.410 16 F HA 0.249 4.775 4.527 -0.002 0.000 0.348 16 F C 0.368 176.205 175.800 0.062 0.000 1.106 16 F CA -0.018 58.030 58.000 0.080 0.000 1.163 16 F CB 0.928 40.047 39.000 0.198 0.000 1.129 16 F HN 0.346 nan 8.300 nan 0.000 0.516 17 E N 6.167 126.509 120.200 0.237 0.000 2.255 17 E HA 0.323 4.672 4.350 -0.001 0.000 0.256 17 E C -2.830 173.843 176.600 0.122 0.000 0.887 17 E CA -2.397 54.084 56.400 0.135 0.000 0.782 17 E CB 1.724 31.463 29.700 0.065 0.000 1.214 17 E HN 0.183 nan 8.360 nan 0.000 0.417 18 P HA 0.158 nan 4.420 nan 0.000 0.284 18 P C 0.040 177.421 177.300 0.134 0.000 1.253 18 P CA -0.073 63.084 63.100 0.095 0.000 0.800 18 P CB 1.850 33.587 31.700 0.062 0.000 0.961 19 A N 3.977 126.865 122.820 0.112 0.000 1.841 19 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 19 A C 0.857 178.465 177.584 0.041 0.000 1.195 19 A CA 1.290 53.387 52.037 0.099 0.000 0.611 19 A CB -0.925 18.111 19.000 0.060 0.000 0.835 19 A HN 0.588 nan 8.150 nan 0.000 0.443 20 N N -0.534 118.176 118.700 0.017 0.000 2.426 20 N HA 0.520 5.259 4.740 -0.001 0.000 0.275 20 N C -1.325 174.161 175.510 -0.039 0.000 1.019 20 N CA -0.049 52.996 53.050 -0.008 0.000 0.941 20 N CB 1.791 40.269 38.487 -0.015 0.000 1.123 20 N HN 0.037 nan 8.380 nan 0.000 0.486 21 V N 1.382 121.242 119.914 -0.090 0.000 2.760 21 V HA 0.443 4.562 4.120 -0.001 0.000 0.309 21 V C -0.321 175.570 176.094 -0.337 0.000 1.077 21 V CA -0.638 61.523 62.300 -0.232 0.000 0.910 21 V CB 2.324 33.963 31.823 -0.307 0.000 1.008 21 V HN 0.599 nan 8.190 nan 0.000 0.424 22 T N 4.447 118.753 114.554 -0.415 0.000 2.758 22 T HA 0.642 4.991 4.350 -0.001 0.000 0.285 22 T C -0.273 173.981 174.700 -0.744 0.000 0.981 22 T CA -0.381 61.458 62.100 -0.435 0.000 0.965 22 T CB 1.338 70.062 68.868 -0.241 0.000 0.927 22 T HN 0.719 nan 8.240 nan 0.000 0.448 23 V N 1.275 120.739 119.914 -0.750 0.000 3.113 23 V HA 0.739 4.858 4.120 -0.001 0.000 0.316 23 V C -0.861 174.886 176.094 -0.578 0.000 1.125 23 V CA -1.133 60.683 62.300 -0.807 0.000 1.026 23 V CB 1.501 32.870 31.823 -0.756 0.000 1.080 23 V HN 0.934 nan 8.190 nan 0.000 0.444 24 H N 0.215 119.234 119.070 -0.086 0.000 2.651 24 H HA 0.616 5.171 4.556 -0.001 0.000 0.353 24 H C -2.673 172.638 175.328 -0.027 0.000 1.178 24 H CA -2.262 53.762 56.048 -0.040 0.000 1.224 24 H CB 1.536 31.307 29.762 0.014 0.000 1.702 24 H HN 0.489 nan 8.280 nan 0.000 0.550 25 P HA -0.030 nan 4.420 nan 0.000 0.262 25 P C 0.826 178.185 177.300 0.098 0.000 1.182 25 P CA 1.622 64.784 63.100 0.103 0.000 0.761 25 P CB 0.496 32.256 31.700 0.100 0.000 0.795 26 G N 1.832 110.676 108.800 0.072 0.000 2.234 26 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.235 26 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.235 26 G C 0.124 175.055 174.900 0.051 0.000 0.997 26 G CA -0.256 44.877 45.100 0.054 0.000 0.623 26 G HN 0.494 nan 8.290 nan 0.000 0.514 27 D N 0.711 121.160 120.400 0.080 0.000 2.383 27 D HA 0.626 5.266 4.640 -0.001 0.000 0.248 27 D C 0.258 176.607 176.300 0.083 0.000 1.170 27 D CA 0.625 54.692 54.000 0.111 0.000 0.977 27 D CB 1.100 42.019 40.800 0.199 0.000 1.120 27 D HN 0.108 nan 8.370 nan 0.000 0.481 28 T N 0.016 114.628 114.554 0.096 0.000 2.886 28 T HA 0.392 4.742 4.350 -0.001 0.000 0.292 28 T C -0.500 174.213 174.700 0.022 0.000 1.012 28 T CA -0.613 61.492 62.100 0.009 0.000 0.982 28 T CB 1.679 70.511 68.868 -0.060 0.000 1.018 28 T HN -0.034 nan 8.240 nan 0.000 0.451 29 V N 3.684 123.532 119.914 -0.110 0.000 2.370 29 V HA 0.484 4.603 4.120 -0.001 0.000 0.279 29 V C 0.145 175.922 176.094 -0.528 0.000 1.029 29 V CA -0.647 61.440 62.300 -0.355 0.000 0.870 29 V CB 1.351 32.848 31.823 -0.543 0.000 0.984 29 V HN 0.698 nan 8.190 nan 0.000 0.451 30 K N 5.609 125.746 120.400 -0.440 0.000 2.307 30 K HA 0.310 4.629 4.320 -0.001 0.000 0.263 30 K C -1.155 175.269 176.600 -0.292 0.000 0.973 30 K CA -0.585 55.536 56.287 -0.278 0.000 0.846 30 K CB 1.006 33.434 32.500 -0.121 0.000 1.100 30 K HN 0.618 nan 8.250 nan 0.000 0.438 31 W N 4.616 125.909 121.300 -0.012 0.000 2.322 31 W HA 0.268 4.928 4.660 -0.001 0.000 0.307 31 W C -0.413 176.143 176.519 0.062 0.000 1.220 31 W CA -0.730 56.648 57.345 0.055 0.000 1.210 31 W CB 1.517 31.027 29.460 0.083 0.000 1.223 31 W HN 0.168 nan 8.180 nan 0.000 0.511 32 V N 4.114 124.172 119.914 0.240 0.000 2.417 32 V HA 0.071 4.190 4.120 -0.001 0.000 0.291 32 V C 0.301 176.492 176.094 0.160 0.000 1.024 32 V CA -1.052 61.345 62.300 0.161 0.000 0.861 32 V CB 1.466 33.345 31.823 0.093 0.000 0.985 32 V HN 0.346 nan 8.190 nan 0.000 0.436 33 N N 3.994 122.780 118.700 0.144 0.000 2.434 33 N HA 0.040 4.779 4.740 -0.001 0.000 0.268 33 N C 0.376 175.953 175.510 0.113 0.000 1.256 33 N CA 0.540 53.677 53.050 0.144 0.000 0.914 33 N CB 0.424 38.992 38.487 0.135 0.000 1.088 33 N HN 0.788 nan 8.380 nan 0.000 0.478 34 N N 2.730 121.490 118.700 0.099 0.000 2.784 34 N HA 0.218 4.957 4.740 -0.001 0.000 0.227 34 N C -0.791 174.767 175.510 0.079 0.000 1.109 34 N CA 0.781 53.871 53.050 0.068 0.000 1.184 34 N CB 0.349 38.856 38.487 0.032 0.000 1.554 34 N HN 0.269 nan 8.380 nan 0.000 0.589 35 K N 1.121 121.566 120.400 0.076 0.000 2.166 35 K HA 0.361 4.681 4.320 -0.001 0.000 0.245 35 K C -0.206 176.478 176.600 0.140 0.000 0.967 35 K CA -0.731 55.599 56.287 0.072 0.000 0.863 35 K CB 1.284 33.796 32.500 0.020 0.000 1.107 35 K HN 0.399 nan 8.250 nan 0.000 0.436 36 L N 0.612 121.869 121.223 0.057 0.000 3.762 36 L HA -0.207 4.133 4.340 -0.001 0.000 0.460 36 L C -1.871 174.934 176.870 -0.108 0.000 1.255 36 L CA -0.356 54.482 54.840 -0.004 0.000 0.783 36 L CB -1.483 40.539 42.059 -0.060 0.000 1.600 36 L HN 0.359 nan 8.230 nan 0.000 0.862 37 P HA 0.274 nan 4.420 nan 0.000 0.273 37 P C -2.249 174.837 177.300 -0.355 0.000 1.250 37 P CA -0.924 61.933 63.100 -0.406 0.000 0.793 37 P CB -0.023 31.584 31.700 -0.156 0.000 1.011 38 P HA 0.338 nan 4.420 nan 0.000 0.282 38 P C -0.774 176.047 177.300 -0.799 0.000 1.259 38 P CA 0.015 62.616 63.100 -0.831 0.000 0.826 38 P CB 0.876 31.765 31.700 -1.352 0.000 1.064 39 H N 0.416 119.345 119.070 -0.235 0.000 2.865 39 H HA 0.435 4.990 4.556 -0.002 0.000 0.372 39 H C -0.069 175.162 175.328 -0.162 0.000 1.173 39 H CA -0.446 55.510 56.048 -0.152 0.000 1.147 39 H CB 2.178 31.891 29.762 -0.083 0.000 1.805 39 H HN 0.529 nan 8.280 nan 0.000 0.553 40 N N 0.552 119.250 118.700 -0.003 0.000 2.761 40 N HA 0.445 5.184 4.740 -0.001 0.000 0.283 40 N C -1.218 174.242 175.510 -0.082 0.000 1.377 40 N CA -0.822 52.190 53.050 -0.063 0.000 0.791 40 N CB 1.332 39.772 38.487 -0.078 0.000 1.540 40 N HN 0.483 nan 8.380 nan 0.000 0.539 41 I N 0.170 120.604 120.570 -0.227 0.000 2.476 41 I HA 0.347 4.516 4.170 -0.001 0.000 0.281 41 I C -1.005 174.837 176.117 -0.458 0.000 1.040 41 I CA -0.353 60.684 61.300 -0.438 0.000 1.094 41 I CB 1.243 38.762 38.000 -0.801 0.000 1.219 41 I HN 0.275 nan 8.210 nan 0.000 0.450 42 L N 5.911 126.772 121.223 -0.604 0.000 2.322 42 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 42 L C -1.066 175.524 176.870 -0.467 0.000 1.014 42 L CA -0.549 53.962 54.840 -0.548 0.000 0.815 42 L CB 1.509 43.060 42.059 -0.847 0.000 1.247 42 L HN 0.366 nan 8.230 nan 0.000 0.421 43 F N 0.988 120.967 119.950 0.049 0.000 2.388 43 F HA 0.247 4.773 4.527 -0.002 0.000 0.358 43 F C 0.509 176.430 175.800 0.201 0.000 1.122 43 F CA -0.728 57.386 58.000 0.190 0.000 1.056 43 F CB 1.184 40.302 39.000 0.196 0.000 1.155 43 F HN 0.434 nan 8.300 nan 0.000 0.461 44 D N 2.415 123.050 120.400 0.392 0.000 2.368 44 D HA -0.042 4.597 4.640 -0.001 0.000 0.240 44 D C 1.262 177.688 176.300 0.209 0.000 1.169 44 D CA 0.076 54.237 54.000 0.269 0.000 0.906 44 D CB 0.861 41.774 40.800 0.188 0.000 1.187 44 D HN 0.649 nan 8.370 nan 0.000 0.435 45 D N 2.091 122.575 120.400 0.140 0.000 2.149 45 D HA -0.229 4.411 4.640 -0.001 0.000 0.198 45 D C 0.914 177.258 176.300 0.073 0.000 0.990 45 D CA 1.072 55.130 54.000 0.096 0.000 0.839 45 D CB -0.089 40.751 40.800 0.067 0.000 0.948 45 D HN 0.404 nan 8.370 nan 0.000 0.460 46 K N -0.229 120.212 120.400 0.069 0.000 2.487 46 K HA 0.051 4.371 4.320 -0.001 0.000 0.192 46 K C 1.506 178.136 176.600 0.050 0.000 1.027 46 K CA 0.173 56.486 56.287 0.044 0.000 1.054 46 K CB 0.352 32.871 32.500 0.031 0.000 0.824 46 K HN 0.129 nan 8.250 nan 0.000 0.510 47 Q N 0.474 120.331 119.800 0.096 0.000 2.219 47 Q HA 0.070 4.410 4.340 -0.001 0.000 0.209 47 Q C 0.203 176.268 176.000 0.108 0.000 0.854 47 Q CA 0.167 56.044 55.803 0.123 0.000 0.960 47 Q CB 0.956 29.811 28.738 0.195 0.000 1.116 47 Q HN 0.142 nan 8.270 nan 0.000 0.500 48 V N -2.925 116.993 119.914 0.006 0.000 3.001 48 V HA 0.672 4.791 4.120 -0.001 0.000 0.314 48 V C -2.879 173.062 176.094 -0.254 0.000 1.099 48 V CA -3.031 59.138 62.300 -0.219 0.000 0.989 48 V CB 1.755 33.481 31.823 -0.162 0.000 1.040 48 V HN -0.188 nan 8.190 nan 0.000 0.434 49 P HA 0.265 nan 4.420 nan 0.000 0.265 49 P C 1.030 178.258 177.300 -0.120 0.000 1.187 49 P CA 2.001 64.967 63.100 -0.224 0.000 0.766 49 P CB 0.599 32.164 31.700 -0.225 0.000 0.820 50 G N 2.875 111.633 108.800 -0.069 0.000 2.189 50 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.267 50 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.267 50 G C 0.693 175.574 174.900 -0.032 0.000 0.975 50 G CA 0.513 45.588 45.100 -0.041 0.000 0.644 50 G HN 0.997 nan 8.290 nan 0.000 0.537 51 A N -1.455 121.343 122.820 -0.037 0.000 2.748 51 A HA -0.017 4.302 4.320 -0.001 0.000 0.297 51 A C 1.203 178.783 177.584 -0.007 0.000 1.508 51 A CA 1.995 54.023 52.037 -0.015 0.000 0.799 51 A CB -1.809 17.188 19.000 -0.005 0.000 1.011 51 A HN 2.338 nan 8.150 nan 0.000 0.500 52 S N -0.735 114.955 115.700 -0.017 0.000 2.422 52 S HA 0.349 4.818 4.470 -0.001 0.000 0.283 52 S C 1.186 175.792 174.600 0.009 0.000 1.163 52 S CA 0.362 58.556 58.200 -0.009 0.000 1.054 52 S CB 0.718 63.904 63.200 -0.023 0.000 0.967 52 S HN 0.586 nan 8.310 nan 0.000 0.499 53 K N 3.927 124.337 120.400 0.017 0.000 2.032 53 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 53 K C 1.842 178.456 176.600 0.023 0.000 1.048 53 K CA 1.703 58.009 56.287 0.031 0.000 0.927 53 K CB -0.174 32.342 32.500 0.028 0.000 0.712 53 K HN 0.804 nan 8.250 nan 0.000 0.441 54 E N 0.296 120.499 120.200 0.005 0.000 2.086 54 E HA -0.264 4.085 4.350 -0.001 0.000 0.205 54 E C 1.998 178.589 176.600 -0.014 0.000 1.027 54 E CA 1.654 58.049 56.400 -0.008 0.000 0.830 54 E CB -0.151 29.536 29.700 -0.022 0.000 0.751 54 E HN 0.190 nan 8.360 nan 0.000 0.456 55 L N 0.679 121.889 121.223 -0.021 0.000 1.994 55 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 55 L C 2.240 179.116 176.870 0.008 0.000 1.071 55 L CA 2.274 57.098 54.840 -0.027 0.000 0.745 55 L CB -0.942 41.105 42.059 -0.020 0.000 0.892 55 L HN 0.082 nan 8.230 nan 0.000 0.431 56 A N -0.867 121.980 122.820 0.045 0.000 1.908 56 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 56 A C 2.002 179.663 177.584 0.128 0.000 1.181 56 A CA 2.036 54.141 52.037 0.113 0.000 0.627 56 A CB -0.853 18.250 19.000 0.171 0.000 0.818 56 A HN 0.556 nan 8.150 nan 0.000 0.445 57 D N -0.409 120.039 120.400 0.080 0.000 2.097 57 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 57 D C 1.935 178.263 176.300 0.047 0.000 0.984 57 D CA 1.286 55.324 54.000 0.063 0.000 0.826 57 D CB -0.305 40.515 40.800 0.035 0.000 0.973 57 D HN 0.471 nan 8.370 nan 0.000 0.460 58 K N 0.169 120.584 120.400 0.025 0.000 2.103 58 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 58 K C 2.182 178.820 176.600 0.064 0.000 1.048 58 K CA 0.742 57.041 56.287 0.020 0.000 0.930 58 K CB -0.045 32.446 32.500 -0.016 0.000 0.716 58 K HN 0.167 nan 8.250 nan 0.000 0.444 59 L N 0.526 121.784 121.223 0.059 0.000 2.162 59 L HA -0.010 4.329 4.340 -0.001 0.000 0.205 59 L C 0.747 177.804 176.870 0.312 0.000 1.086 59 L CA 0.043 54.936 54.840 0.088 0.000 0.778 59 L CB -0.185 41.694 42.059 -0.300 0.000 0.928 59 L HN -0.033 nan 8.230 nan 0.000 0.446 60 S N 0.023 115.918 115.700 0.325 0.000 2.558 60 S HA -0.071 4.398 4.470 -0.001 0.000 0.293 60 S C 0.211 174.809 174.600 -0.004 0.000 1.292 60 S CA 0.080 58.430 58.200 0.250 0.000 1.063 60 S CB -0.021 63.270 63.200 0.151 0.000 0.831 60 S HN 0.203 nan 8.310 nan 0.000 0.499 61 H N 2.614 121.534 119.070 -0.251 0.000 2.643 61 H HA 0.276 4.831 4.556 -0.002 0.000 0.259 61 H C 1.008 176.170 175.328 -0.276 0.000 1.298 61 H CA -0.388 55.392 56.048 -0.446 0.000 1.301 61 H CB 0.197 29.452 29.762 -0.845 0.000 1.422 61 H HN 0.671 nan 8.280 nan 0.000 0.521 62 S N 2.488 118.092 115.700 -0.160 0.000 2.436 62 S HA -0.022 4.447 4.470 -0.001 0.000 0.228 62 S C 0.701 175.274 174.600 -0.045 0.000 1.014 62 S CA -0.001 58.144 58.200 -0.092 0.000 0.950 62 S CB 0.079 63.228 63.200 -0.086 0.000 0.784 62 S HN 0.609 nan 8.310 nan 0.000 0.504 63 Q N 1.242 120.990 119.800 -0.087 0.000 2.330 63 Q HA 0.289 4.628 4.340 -0.001 0.000 0.279 63 Q C -0.583 175.498 176.000 0.136 0.000 1.024 63 Q CA -0.046 55.758 55.803 0.000 0.000 0.900 63 Q CB 0.506 29.198 28.738 -0.077 0.000 1.221 63 Q HN 0.476 nan 8.270 nan 0.000 0.396 64 L N 3.125 124.389 121.223 0.068 0.000 2.455 64 L HA 0.108 4.447 4.340 -0.001 0.000 0.272 64 L C 0.132 177.001 176.870 -0.001 0.000 1.174 64 L CA 0.341 55.152 54.840 -0.048 0.000 0.869 64 L CB 0.166 42.139 42.059 -0.143 0.000 1.130 64 L HN 0.514 nan 8.230 nan 0.000 0.474 65 M N 2.946 122.478 119.600 -0.114 0.000 2.157 65 M HA 0.240 4.719 4.480 -0.001 0.000 0.354 65 M C -0.103 176.111 176.300 -0.143 0.000 1.170 65 M CA 0.085 55.361 55.300 -0.041 0.000 1.060 65 M CB 1.381 33.949 32.600 -0.052 0.000 1.615 65 M HN 0.466 nan 8.290 nan 0.000 0.460 66 F N -0.393 119.566 119.950 0.015 0.000 2.480 66 F HA 0.134 4.660 4.527 -0.001 0.000 0.280 66 F C 1.393 177.202 175.800 0.016 0.000 1.002 66 F CA -0.018 57.983 58.000 0.001 0.000 1.325 66 F CB 0.369 39.368 39.000 -0.001 0.000 1.134 66 F HN 0.495 nan 8.300 nan 0.000 0.646 67 S N 1.710 117.552 115.700 0.236 0.000 2.584 67 S HA 0.391 4.860 4.470 -0.001 0.000 0.273 67 S C -2.754 171.913 174.600 0.112 0.000 1.311 67 S CA -1.649 56.641 58.200 0.150 0.000 1.034 67 S CB 0.756 64.024 63.200 0.114 0.000 0.939 67 S HN -0.165 nan 8.310 nan 0.000 0.513 68 P HA 0.343 nan 4.420 nan 0.000 0.271 68 P C 1.020 178.365 177.300 0.074 0.000 1.220 68 P CA 0.669 63.818 63.100 0.081 0.000 0.768 68 P CB 0.371 32.110 31.700 0.066 0.000 0.848 69 G N 1.527 110.374 108.800 0.078 0.000 2.195 69 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.224 69 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.224 69 G C 0.165 175.113 174.900 0.081 0.000 0.990 69 G CA -0.421 44.721 45.100 0.071 0.000 0.639 69 G HN 0.547 nan 8.290 nan 0.000 0.514 70 E N 1.267 121.521 120.200 0.091 0.000 2.442 70 E HA 0.438 4.787 4.350 -0.001 0.000 0.262 70 E C 0.548 177.212 176.600 0.107 0.000 1.004 70 E CA 0.920 57.377 56.400 0.095 0.000 0.928 70 E CB 0.531 30.287 29.700 0.093 0.000 0.937 70 E HN 0.628 nan 8.360 nan 0.000 0.446 71 S N 2.376 118.148 115.700 0.120 0.000 2.595 71 S HA 0.529 4.998 4.470 -0.001 0.000 0.281 71 S C -1.479 173.264 174.600 0.238 0.000 1.117 71 S CA -0.932 57.366 58.200 0.163 0.000 0.873 71 S CB 1.493 64.771 63.200 0.130 0.000 1.108 71 S HN 0.506 nan 8.310 nan 0.000 0.477 72 Y N 0.553 120.933 120.300 0.133 0.000 2.396 72 Y HA 0.531 5.080 4.550 -0.002 0.000 0.332 72 Y C -1.334 174.733 175.900 0.279 0.000 1.034 72 Y CA -0.868 57.334 58.100 0.170 0.000 1.057 72 Y CB 1.540 40.040 38.460 0.067 0.000 1.220 72 Y HN 0.901 nan 8.280 nan 0.000 0.440 73 E N 6.497 126.558 120.200 -0.232 0.000 2.195 73 E HA 0.590 4.939 4.350 -0.001 0.000 0.271 73 E C -1.174 175.083 176.600 -0.573 0.000 0.923 73 E CA -0.898 55.313 56.400 -0.316 0.000 0.790 73 E CB 2.686 32.293 29.700 -0.155 0.000 1.155 73 E HN 0.574 nan 8.360 nan 0.000 0.402 74 I N 1.723 122.013 120.570 -0.466 0.000 2.436 74 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 74 I C -0.238 175.508 176.117 -0.618 0.000 1.010 74 I CA -0.514 60.454 61.300 -0.554 0.000 1.098 74 I CB 2.139 39.757 38.000 -0.636 0.000 1.266 74 I HN 0.393 nan 8.210 nan 0.000 0.434 75 T N 6.170 120.384 114.554 -0.567 0.000 2.788 75 T HA 0.467 4.817 4.350 -0.001 0.000 0.296 75 T C -0.662 173.621 174.700 -0.695 0.000 1.009 75 T CA -0.331 61.505 62.100 -0.441 0.000 0.949 75 T CB 0.047 68.795 68.868 -0.200 0.000 0.946 75 T HN 0.211 nan 8.240 nan 0.000 0.453 76 F N 4.958 124.525 119.950 -0.638 0.000 2.462 76 F HA 0.306 4.832 4.527 -0.002 0.000 0.354 76 F C 1.590 177.127 175.800 -0.438 0.000 1.192 76 F CA -0.597 56.789 58.000 -1.024 0.000 1.173 76 F CB 0.115 38.642 39.000 -0.788 0.000 1.402 76 F HN 0.666 nan 8.300 nan 0.000 0.595 77 S N 0.284 115.942 115.700 -0.071 0.000 2.641 77 S HA 0.129 4.598 4.470 -0.001 0.000 0.261 77 S C 1.415 176.173 174.600 0.263 0.000 1.257 77 S CA -0.421 57.879 58.200 0.167 0.000 0.983 77 S CB 0.865 64.186 63.200 0.203 0.000 0.990 77 S HN 0.489 nan 8.310 nan 0.000 0.572 78 S N 0.950 116.757 115.700 0.179 0.000 2.423 78 S HA -0.154 4.315 4.470 -0.001 0.000 0.238 78 S C 1.022 175.732 174.600 0.184 0.000 1.028 78 S CA 1.589 59.882 58.200 0.154 0.000 1.000 78 S CB -0.729 62.531 63.200 0.100 0.000 0.797 78 S HN 0.745 nan 8.310 nan 0.000 0.487 79 D N 0.560 121.091 120.400 0.219 0.000 2.224 79 D HA 0.065 4.704 4.640 -0.001 0.000 0.205 79 D C 0.044 176.414 176.300 0.118 0.000 0.965 79 D CA 0.443 54.517 54.000 0.125 0.000 0.852 79 D CB -0.297 40.526 40.800 0.038 0.000 0.947 79 D HN 0.334 nan 8.370 nan 0.000 0.494 80 F N 2.450 122.466 119.950 0.110 0.000 2.504 80 F HA 0.197 4.723 4.527 -0.002 0.000 0.369 80 F C -1.469 174.452 175.800 0.202 0.000 1.082 80 F CA -2.362 55.753 58.000 0.191 0.000 1.216 80 F CB 0.016 39.179 39.000 0.271 0.000 1.108 80 F HN -0.189 nan 8.300 nan 0.000 0.554 81 P HA 0.150 nan 4.420 nan 0.000 0.268 81 P C -0.632 176.827 177.300 0.265 0.000 1.204 81 P CA -0.320 62.907 63.100 0.211 0.000 0.768 81 P CB 0.660 32.422 31.700 0.104 0.000 0.842 82 A N 2.471 125.393 122.820 0.170 0.000 2.466 82 A HA 0.549 4.868 4.320 -0.001 0.000 0.238 82 A C 0.903 178.548 177.584 0.102 0.000 1.074 82 A CA 0.993 53.115 52.037 0.142 0.000 0.774 82 A CB -0.813 18.239 19.000 0.087 0.000 1.015 82 A HN 0.930 nan 8.150 nan 0.000 0.498 83 G N -0.547 108.310 108.800 0.096 0.000 2.315 83 G HA2 0.475 4.434 3.960 -0.001 0.000 0.296 83 G HA3 0.475 4.434 3.960 -0.001 0.000 0.296 83 G C -0.319 174.620 174.900 0.066 0.000 1.289 83 G CA 0.006 45.125 45.100 0.030 0.000 0.996 83 G HN 1.971 nan 8.290 nan 0.000 0.487 84 T N -1.765 112.788 114.554 -0.002 0.000 2.794 84 T HA 0.659 5.008 4.350 -0.001 0.000 0.280 84 T C -1.087 173.648 174.700 0.058 0.000 0.987 84 T CA -0.480 61.672 62.100 0.086 0.000 0.993 84 T CB 1.524 70.427 68.868 0.058 0.000 0.939 84 T HN 0.714 nan 8.240 nan 0.000 0.449 85 Y N 1.410 121.807 120.300 0.161 0.000 2.402 85 Y HA 0.422 4.971 4.550 -0.001 0.000 0.332 85 Y C 0.693 176.884 175.900 0.484 0.000 0.960 85 Y CA -1.019 57.281 58.100 0.334 0.000 1.228 85 Y CB 1.011 39.679 38.460 0.347 0.000 1.120 85 Y HN 0.673 nan 8.280 nan 0.000 0.491 86 T N 4.881 119.733 114.554 0.496 0.000 2.744 86 T HA 0.394 4.743 4.350 -0.001 0.000 0.291 86 T C -0.607 174.274 174.700 0.303 0.000 0.957 86 T CA -0.479 61.812 62.100 0.318 0.000 1.002 86 T CB -0.105 68.853 68.868 0.151 0.000 0.919 86 T HN 0.485 nan 8.240 nan 0.000 0.468 87 Y N 1.784 122.052 120.300 -0.053 0.000 2.650 87 Y HA 0.848 5.398 4.550 -0.001 0.000 0.331 87 Y C -0.739 175.132 175.900 -0.048 0.000 1.082 87 Y CA -1.958 55.918 58.100 -0.373 0.000 1.171 87 Y CB 1.019 38.828 38.460 -1.086 0.000 1.326 87 Y HN 0.700 nan 8.280 nan 0.000 0.513 88 Y N -1.549 118.704 120.300 -0.078 0.000 2.689 88 Y HA 0.584 5.135 4.550 0.001 0.000 0.333 88 Y C -1.627 174.393 175.900 0.200 0.000 1.208 88 Y CA -2.560 55.580 58.100 0.067 0.000 1.055 88 Y CB 0.795 39.271 38.460 0.026 0.000 1.304 88 Y HN 1.041 nan 8.280 nan 0.000 0.455 89 C N 2.737 122.219 119.300 0.303 0.000 2.264 89 C HA 0.803 5.262 4.460 -0.001 0.000 0.324 89 C C 1.540 176.586 174.990 0.094 0.000 1.267 89 C CA 0.267 59.371 59.018 0.144 0.000 1.618 89 C CB -0.514 27.350 27.740 0.206 0.000 2.278 89 C HN 1.141 nan 8.230 nan 0.000 0.499 90 A N 7.185 129.971 122.820 -0.058 0.000 1.865 90 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 90 A C -0.290 177.281 177.584 -0.022 0.000 1.191 90 A CA 2.050 54.111 52.037 0.040 0.000 0.623 90 A CB -1.752 17.235 19.000 -0.022 0.000 0.826 90 A HN 0.753 nan 8.150 nan 0.000 0.444 91 P HA -0.120 nan 4.420 nan 0.000 0.216 91 P C 0.207 177.294 177.300 -0.355 0.000 1.150 91 P CA 1.435 64.316 63.100 -0.365 0.000 0.837 91 P CB -0.217 31.074 31.700 -0.681 0.000 0.786 92 H N -2.188 116.904 119.070 0.037 0.000 2.488 92 H HA 0.291 4.846 4.556 -0.002 0.000 0.294 92 H C 1.816 177.183 175.328 0.066 0.000 1.088 92 H CA -0.388 55.682 56.048 0.037 0.000 1.086 92 H CB 0.007 29.785 29.762 0.027 0.000 1.569 92 H HN -0.047 nan 8.280 nan 0.000 0.548 93 R N 0.895 121.488 120.500 0.156 0.000 2.081 93 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 93 R C 2.271 178.623 176.300 0.086 0.000 1.131 93 R CA 1.401 57.592 56.100 0.151 0.000 0.960 93 R CB -0.442 29.946 30.300 0.146 0.000 0.856 93 R HN 0.508 nan 8.270 nan 0.000 0.436 94 G N -0.082 108.761 108.800 0.072 0.000 2.469 94 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 94 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 94 G C 1.298 176.228 174.900 0.050 0.000 1.136 94 G CA 0.860 45.989 45.100 0.049 0.000 0.759 94 G HN 0.488 nan 8.290 nan 0.000 0.562 95 A N -0.321 122.544 122.820 0.075 0.000 2.251 95 A HA 0.477 4.796 4.320 -0.001 0.000 0.209 95 A C 1.952 179.560 177.584 0.040 0.000 1.187 95 A CA 1.203 53.270 52.037 0.051 0.000 0.823 95 A CB -0.463 18.565 19.000 0.046 0.000 0.846 95 A HN 1.634 nan 8.150 nan 0.000 0.486 96 G N -0.819 108.013 108.800 0.053 0.000 2.198 96 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 96 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 96 G C 0.235 175.176 174.900 0.068 0.000 1.042 96 G CA 0.379 45.508 45.100 0.047 0.000 0.791 96 G HN 0.606 nan 8.290 nan 0.000 0.502 97 M N 1.092 120.751 119.600 0.098 0.000 3.070 97 M HA 0.431 4.910 4.480 -0.001 0.000 0.275 97 M C -0.116 176.346 176.300 0.269 0.000 1.510 97 M CA 0.274 55.633 55.300 0.098 0.000 1.608 97 M CB -0.076 32.541 32.600 0.028 0.000 1.266 97 M HN 0.019 nan 8.290 nan 0.000 0.514 98 V N 2.707 122.762 119.914 0.235 0.000 3.046 98 V HA 0.973 5.092 4.120 -0.001 0.000 0.316 98 V C 0.301 176.348 176.094 -0.078 0.000 1.104 98 V CA -0.648 61.716 62.300 0.107 0.000 1.006 98 V CB 2.324 34.162 31.823 0.026 0.000 1.058 98 V HN 0.804 nan 8.190 nan 0.000 0.440 99 G N 1.421 109.818 108.800 -0.672 0.000 2.649 99 G HA2 0.685 4.645 3.960 -0.001 0.000 0.290 99 G HA3 0.685 4.645 3.960 -0.001 0.000 0.290 99 G C -1.832 172.630 174.900 -0.729 0.000 1.426 99 G CA -0.518 44.008 45.100 -0.958 0.000 0.794 99 G HN 0.551 nan 8.290 nan 0.000 0.483 100 K N 0.504 120.777 120.400 -0.212 0.000 2.565 100 K HA 0.449 4.769 4.320 -0.001 0.000 0.251 100 K C -1.484 175.224 176.600 0.179 0.000 0.956 100 K CA -0.593 55.739 56.287 0.075 0.000 0.809 100 K CB 1.921 34.435 32.500 0.023 0.000 1.267 100 K HN 0.450 nan 8.250 nan 0.000 0.438 101 I N 2.735 123.477 120.570 0.286 0.000 2.377 101 I HA 0.283 4.452 4.170 -0.001 0.000 0.293 101 I C -0.286 175.847 176.117 0.027 0.000 0.987 101 I CA -0.712 60.628 61.300 0.066 0.000 1.185 101 I CB 2.174 40.167 38.000 -0.012 0.000 1.341 101 I HN 0.447 nan 8.210 nan 0.000 0.455 102 T N 5.308 119.783 114.554 -0.133 0.000 2.809 102 T HA 0.366 4.715 4.350 -0.001 0.000 0.296 102 T C -0.185 174.389 174.700 -0.209 0.000 1.015 102 T CA -0.491 61.556 62.100 -0.088 0.000 0.954 102 T CB 1.354 70.178 68.868 -0.073 0.000 0.950 102 T HN 0.151 nan 8.240 nan 0.000 0.450 103 V N 3.593 123.427 119.914 -0.133 0.000 2.461 103 V HA 0.320 4.440 4.120 -0.001 0.000 0.275 103 V C 0.433 176.508 176.094 -0.032 0.000 1.047 103 V CA -0.486 61.715 62.300 -0.165 0.000 0.955 103 V CB 1.095 32.871 31.823 -0.078 0.000 0.988 103 V HN 0.842 nan 8.190 nan 0.000 0.471 104 E N 3.646 123.836 120.200 -0.017 0.000 2.129 104 E HA 0.558 4.907 4.350 -0.001 0.000 0.268 104 E C 0.456 177.108 176.600 0.088 0.000 0.900 104 E CA 0.308 56.739 56.400 0.051 0.000 0.755 104 E CB 1.322 31.071 29.700 0.081 0.000 1.117 104 E HN 1.023 nan 8.360 nan 0.000 0.410 105 G N 0.000 108.837 108.800 0.062 0.000 5.446 105 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 105 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 105 G CA 0.000 45.131 45.100 0.052 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925