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 1xz0_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.125 176.117 0.013 0.000 1.063 1 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 1 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 2 Q N 3.012 122.860 119.800 0.079 0.000 2.342 2 Q HA 0.730 5.072 4.340 0.003 0.000 0.267 2 Q C -1.185 174.918 176.000 0.172 0.000 1.038 2 Q CA -0.997 54.910 55.803 0.174 0.000 0.832 2 Q CB 2.908 31.743 28.738 0.162 0.000 1.323 2 Q HN 0.571 nan 8.270 nan 0.000 0.448 3 R N 0.598 121.247 120.500 0.248 0.000 2.686 3 R HA 0.455 4.797 4.340 0.003 0.000 0.286 3 R C -0.692 175.741 176.300 0.223 0.000 0.969 3 R CA -0.615 55.604 56.100 0.198 0.000 0.898 3 R CB 2.286 32.693 30.300 0.179 0.000 1.183 3 R HN 0.438 nan 8.270 nan 0.000 0.456 4 T N 3.231 117.878 114.554 0.155 0.000 2.875 4 T HA 0.396 4.747 4.350 0.003 0.000 0.284 4 T C -2.189 172.545 174.700 0.057 0.000 0.995 4 T CA -1.993 60.172 62.100 0.109 0.000 1.060 4 T CB 0.937 69.877 68.868 0.119 0.000 0.967 4 T HN 0.328 nan 8.240 nan 0.000 0.476 5 P HA 0.261 nan 4.420 nan 0.000 0.272 5 P C -1.044 176.281 177.300 0.042 0.000 1.223 5 P CA -0.431 62.674 63.100 0.008 0.000 0.784 5 P CB 0.621 32.202 31.700 -0.198 0.000 0.923 6 K N 2.493 122.944 120.400 0.084 0.000 2.206 6 K HA 0.519 4.841 4.320 0.003 0.000 0.264 6 K C -0.956 175.699 176.600 0.091 0.000 0.967 6 K CA -0.753 55.586 56.287 0.087 0.000 0.844 6 K CB 0.540 33.106 32.500 0.110 0.000 1.099 6 K HN 0.398 nan 8.250 nan 0.000 0.441 7 I N 3.966 124.592 120.570 0.093 0.000 2.410 7 I HA 0.217 4.389 4.170 0.003 0.000 0.286 7 I C -0.800 175.412 176.117 0.158 0.000 1.009 7 I CA -0.551 60.812 61.300 0.106 0.000 1.111 7 I CB 1.985 40.018 38.000 0.054 0.000 1.262 7 I HN 0.516 nan 8.210 nan 0.000 0.443 8 Q N 4.980 124.926 119.800 0.243 0.000 2.330 8 Q HA 0.663 5.005 4.340 0.003 0.000 0.269 8 Q C -1.287 174.929 176.000 0.359 0.000 1.022 8 Q CA -0.697 55.292 55.803 0.311 0.000 0.796 8 Q CB 3.273 32.229 28.738 0.363 0.000 1.271 8 Q HN 0.418 nan 8.270 nan 0.000 0.450 9 V N 3.812 123.920 119.914 0.323 0.000 2.555 9 V HA 0.657 4.779 4.120 0.003 0.000 0.302 9 V C -1.061 175.275 176.094 0.403 0.000 1.038 9 V CA -0.723 61.713 62.300 0.226 0.000 0.887 9 V CB 0.671 32.617 31.823 0.205 0.000 0.991 9 V HN 0.738 nan 8.190 nan 0.000 0.434 10 Y N 1.182 121.583 120.300 0.169 0.000 2.641 10 Y HA 0.760 5.311 4.550 0.001 0.000 0.333 10 Y C -0.315 175.627 175.900 0.070 0.000 1.174 10 Y CA -1.182 57.044 58.100 0.211 0.000 1.057 10 Y CB 1.124 39.665 38.460 0.136 0.000 1.322 10 Y HN 0.596 nan 8.280 nan 0.000 0.457 11 S N 0.783 116.666 115.700 0.306 0.000 2.651 11 S HA 0.540 5.012 4.470 0.003 0.000 0.291 11 S C 0.593 175.319 174.600 0.210 0.000 1.141 11 S CA -0.597 57.685 58.200 0.136 0.000 1.027 11 S CB 2.188 65.519 63.200 0.219 0.000 1.043 11 S HN 0.939 nan 8.310 nan 0.000 0.530 12 R N 0.768 121.341 120.500 0.123 0.000 2.075 12 R HA 0.140 4.482 4.340 0.003 0.000 0.226 12 R C 0.288 176.458 176.300 -0.217 0.000 1.114 12 R CA 1.398 57.470 56.100 -0.046 0.000 0.972 12 R CB -0.352 29.890 30.300 -0.096 0.000 0.869 12 R HN 0.829 nan 8.270 nan 0.000 0.437 13 H N -0.196 118.976 119.070 0.171 0.000 2.670 13 H HA 0.375 4.932 4.556 0.002 0.000 0.361 13 H C -2.281 173.141 175.328 0.157 0.000 1.169 13 H CA -2.558 53.569 56.048 0.133 0.000 1.198 13 H CB 1.370 31.191 29.762 0.098 0.000 1.700 13 H HN 0.075 nan 8.280 nan 0.000 0.542 14 P HA 0.063 nan 4.420 nan 0.000 0.268 14 P C -0.430 176.994 177.300 0.205 0.000 1.205 14 P CA -0.275 62.954 63.100 0.214 0.000 0.771 14 P CB 0.485 32.273 31.700 0.147 0.000 0.858 15 A N 2.582 125.548 122.820 0.244 0.000 2.520 15 A HA 0.148 4.470 4.320 0.003 0.000 0.245 15 A C 0.375 178.025 177.584 0.110 0.000 1.072 15 A CA 0.160 52.333 52.037 0.226 0.000 0.761 15 A CB -0.538 18.667 19.000 0.341 0.000 1.004 15 A HN 0.631 nan 8.150 nan 0.000 0.499 16 E N 3.088 123.317 120.200 0.049 0.000 2.373 16 E HA 0.173 4.525 4.350 0.003 0.000 0.251 16 E C -0.961 175.630 176.600 -0.014 0.000 0.923 16 E CA -0.681 55.728 56.400 0.014 0.000 0.798 16 E CB 0.438 30.135 29.700 -0.005 0.000 1.303 16 E HN 0.708 nan 8.360 nan 0.000 0.412 17 N N 2.794 121.498 118.700 0.007 0.000 2.359 17 N HA 0.081 4.822 4.740 0.003 0.000 0.261 17 N C 0.863 176.357 175.510 -0.027 0.000 1.267 17 N CA 1.794 54.843 53.050 -0.001 0.000 0.864 17 N CB 1.137 39.637 38.487 0.022 0.000 1.063 17 N HN 0.915 nan 8.380 nan 0.000 0.474 18 G N 1.161 109.930 108.800 -0.052 0.000 2.157 18 G HA2 -0.266 3.695 3.960 0.003 0.000 0.239 18 G HA3 -0.266 3.695 3.960 0.003 0.000 0.239 18 G C 0.153 175.003 174.900 -0.083 0.000 0.982 18 G CA 0.195 45.262 45.100 -0.056 0.000 0.650 18 G HN 0.628 nan 8.290 nan 0.000 0.527 19 K N 0.712 121.042 120.400 -0.117 0.000 2.270 19 K HA 0.643 4.965 4.320 0.003 0.000 0.255 19 K C 0.365 176.840 176.600 -0.210 0.000 0.936 19 K CA -0.251 55.957 56.287 -0.132 0.000 0.809 19 K CB 1.465 33.903 32.500 -0.104 0.000 1.131 19 K HN 0.100 nan 8.250 nan 0.000 0.427 20 S N 2.239 117.819 115.700 -0.200 0.000 2.584 20 S HA 0.233 4.704 4.470 0.003 0.000 0.270 20 S C -0.417 174.017 174.600 -0.276 0.000 1.346 20 S CA -0.216 57.819 58.200 -0.275 0.000 1.018 20 S CB 0.396 63.458 63.200 -0.230 0.000 0.899 20 S HN 0.766 nan 8.310 nan 0.000 0.542 21 N N 0.184 118.664 118.700 -0.367 0.000 3.308 21 N HA 0.435 5.177 4.740 0.003 0.000 0.276 21 N C -2.261 173.131 175.510 -0.197 0.000 1.533 21 N CA -0.564 52.388 53.050 -0.165 0.000 0.878 21 N CB 0.501 38.843 38.487 -0.242 0.000 1.566 21 N HN 0.469 nan 8.380 nan 0.000 0.546 22 F N 0.871 120.961 119.950 0.235 0.000 2.518 22 F HA 0.505 5.033 4.527 0.002 0.000 0.323 22 F C -0.262 175.521 175.800 -0.028 0.000 1.129 22 F CA -0.754 57.341 58.000 0.157 0.000 0.920 22 F CB 1.579 40.621 39.000 0.070 0.000 1.160 22 F HN 0.253 nan 8.300 nan 0.000 0.440 23 L N 4.737 125.837 121.223 -0.206 0.000 2.289 23 L HA 0.559 4.900 4.340 0.003 0.000 0.285 23 L C -0.975 175.695 176.870 -0.333 0.000 1.049 23 L CA -0.270 54.174 54.840 -0.660 0.000 0.804 23 L CB 0.503 41.718 42.059 -1.407 0.000 1.195 23 L HN 0.499 nan 8.230 nan 0.000 0.428 24 N N 3.247 121.684 118.700 -0.437 0.000 2.335 24 N HA 0.581 5.322 4.740 0.003 0.000 0.304 24 N C -1.494 173.768 175.510 -0.414 0.000 1.135 24 N CA -0.381 52.416 53.050 -0.422 0.000 0.817 24 N CB 1.843 39.877 38.487 -0.756 0.000 1.294 24 N HN 0.631 nan 8.380 nan 0.000 0.497 25 c N 2.505 121.036 118.600 -0.116 0.000 2.660 25 c HA 0.402 4.974 4.570 0.003 0.000 0.336 25 c C -1.387 172.853 174.090 0.251 0.000 1.058 25 c CA -0.740 55.614 56.329 0.041 0.000 1.368 25 c CB -1.340 41.191 42.510 0.035 0.000 1.884 25 c HN 0.709 nan 8.230 nan 0.000 0.454 26 Y N 5.239 125.649 120.300 0.183 0.000 2.350 26 Y HA 0.641 5.192 4.550 0.001 0.000 0.340 26 Y C -0.355 175.688 175.900 0.238 0.000 1.006 26 Y CA -0.153 58.104 58.100 0.263 0.000 1.166 26 Y CB 1.143 39.803 38.460 0.333 0.000 1.168 26 Y HN 0.503 nan 8.280 nan 0.000 0.502 27 V N 6.332 126.202 119.914 -0.073 0.000 2.407 27 V HA 0.569 4.691 4.120 0.003 0.000 0.291 27 V C -0.798 175.319 176.094 0.039 0.000 1.018 27 V CA -0.531 61.758 62.300 -0.018 0.000 0.842 27 V CB 1.077 32.899 31.823 -0.002 0.000 0.996 27 V HN 0.830 nan 8.190 nan 0.000 0.426 28 S N 1.997 117.744 115.700 0.079 0.000 2.618 28 S HA 0.834 5.306 4.470 0.003 0.000 0.277 28 S C 0.557 175.301 174.600 0.240 0.000 1.138 28 S CA -0.149 58.125 58.200 0.123 0.000 0.844 28 S CB 1.895 65.026 63.200 -0.116 0.000 1.127 28 S HN 2.146 nan 8.310 nan 0.000 0.474 29 G N 0.467 109.371 108.800 0.173 0.000 2.160 29 G HA2 -0.194 3.768 3.960 0.003 0.000 0.251 29 G HA3 -0.194 3.768 3.960 0.003 0.000 0.251 29 G C -0.263 174.744 174.900 0.178 0.000 1.008 29 G CA 0.481 45.664 45.100 0.138 0.000 0.724 29 G HN 1.555 nan 8.290 nan 0.000 0.514 30 F N -0.354 119.660 119.950 0.107 0.000 2.399 30 F HA 0.893 5.422 4.527 0.003 0.000 0.328 30 F C 0.073 176.055 175.800 0.304 0.000 1.084 30 F CA -2.005 56.032 58.000 0.061 0.000 1.053 30 F CB 1.381 40.249 39.000 -0.219 0.000 1.209 30 F HN 0.192 nan 8.300 nan 0.000 0.502 31 H N 2.234 121.517 119.070 0.355 0.000 3.087 31 H HA 0.336 4.893 4.556 0.002 0.000 0.348 31 H C -3.072 172.513 175.328 0.429 0.000 1.092 31 H CA -1.548 54.735 56.048 0.392 0.000 1.285 31 H CB 3.089 32.977 29.762 0.211 0.000 1.875 31 H HN 0.506 nan 8.280 nan 0.000 0.512 32 P HA 0.070 nan 4.420 nan 0.000 0.289 32 P C 0.640 178.032 177.300 0.152 0.000 1.299 32 P CA -0.192 62.914 63.100 0.010 0.000 0.766 32 P CB 0.931 32.656 31.700 0.041 0.000 1.226 33 S N -2.380 113.199 115.700 -0.202 0.000 2.461 33 S HA -0.072 4.399 4.470 0.003 0.000 0.228 33 S C 0.664 175.264 174.600 -0.001 0.000 1.005 33 S CA 0.330 58.325 58.200 -0.342 0.000 0.942 33 S CB -1.123 61.377 63.200 -1.166 0.000 0.776 33 S HN 0.477 nan 8.310 nan 0.000 0.514 34 D N 1.186 121.578 120.400 -0.013 0.000 2.426 34 D HA 0.337 4.979 4.640 0.003 0.000 0.261 34 D C -0.611 175.710 176.300 0.034 0.000 1.245 34 D CA 0.441 54.434 54.000 -0.012 0.000 0.917 34 D CB -0.111 40.661 40.800 -0.047 0.000 1.123 34 D HN 0.447 nan 8.370 nan 0.000 0.508 35 I N 2.361 122.929 120.570 -0.003 0.000 2.841 35 I HA 0.264 4.436 4.170 0.003 0.000 0.298 35 I C -1.353 174.707 176.117 -0.094 0.000 1.304 35 I CA -0.771 60.501 61.300 -0.048 0.000 1.019 35 I CB 1.940 39.814 38.000 -0.210 0.000 1.282 35 I HN 0.258 nan 8.210 nan 0.000 0.432 36 E N 5.805 125.933 120.200 -0.120 0.000 2.145 36 E HA 0.567 4.918 4.350 0.003 0.000 0.270 36 E C -1.792 174.667 176.600 -0.235 0.000 0.906 36 E CA -0.608 55.702 56.400 -0.150 0.000 0.761 36 E CB 2.013 31.646 29.700 -0.112 0.000 1.116 36 E HN 0.375 nan 8.360 nan 0.000 0.408 37 V N 4.593 124.286 119.914 -0.368 0.000 2.604 37 V HA 0.416 4.537 4.120 0.003 0.000 0.305 37 V C -0.398 175.386 176.094 -0.516 0.000 1.043 37 V CA -0.808 61.151 62.300 -0.567 0.000 0.888 37 V CB 1.973 33.115 31.823 -1.136 0.000 0.995 37 V HN 0.674 nan 8.190 nan 0.000 0.429 38 D N 3.525 123.711 120.400 -0.357 0.000 2.601 38 D HA 0.642 5.283 4.640 0.003 0.000 0.230 38 D C -0.993 175.191 176.300 -0.193 0.000 1.106 38 D CA -0.367 53.489 54.000 -0.241 0.000 0.873 38 D CB 3.031 43.742 40.800 -0.149 0.000 1.515 38 D HN 0.269 nan 8.370 nan 0.000 0.468 39 L N 1.058 122.203 121.223 -0.129 0.000 2.329 39 L HA 0.535 4.876 4.340 0.003 0.000 0.279 39 L C -0.468 176.377 176.870 -0.042 0.000 1.014 39 L CA -0.794 54.002 54.840 -0.074 0.000 0.814 39 L CB 1.509 43.532 42.059 -0.061 0.000 1.257 39 L HN 0.094 nan 8.230 nan 0.000 0.424 40 L N 2.833 124.041 121.223 -0.025 0.000 2.346 40 L HA 0.564 4.906 4.340 0.003 0.000 0.274 40 L C -0.314 176.507 176.870 -0.081 0.000 1.007 40 L CA -0.648 54.166 54.840 -0.043 0.000 0.818 40 L CB 1.945 43.975 42.059 -0.047 0.000 1.284 40 L HN 0.520 nan 8.230 nan 0.000 0.424 41 K N 3.181 123.493 120.400 -0.147 0.000 2.367 41 K HA 0.257 4.579 4.320 0.003 0.000 0.263 41 K C -0.430 176.025 176.600 -0.241 0.000 1.000 41 K CA -0.449 55.620 56.287 -0.363 0.000 0.891 41 K CB 0.537 32.859 32.500 -0.297 0.000 1.117 41 K HN 0.661 nan 8.250 nan 0.000 0.443 42 N N 3.343 121.895 118.700 -0.246 0.000 2.725 42 N HA -0.206 4.536 4.740 0.003 0.000 0.251 42 N C 0.489 175.949 175.510 -0.083 0.000 1.031 42 N CA 1.408 54.380 53.050 -0.130 0.000 0.720 42 N CB -1.380 37.042 38.487 -0.107 0.000 0.930 42 N HN 1.103 nan 8.380 nan 0.000 0.543 43 G N -1.404 107.350 108.800 -0.076 0.000 2.168 43 G HA2 -0.333 3.629 3.960 0.003 0.000 0.263 43 G HA3 -0.333 3.629 3.960 0.003 0.000 0.263 43 G C -0.199 174.673 174.900 -0.048 0.000 0.977 43 G CA 0.866 45.937 45.100 -0.050 0.000 0.659 43 G HN 0.512 nan 8.290 nan 0.000 0.533 44 E N -0.195 119.971 120.200 -0.057 0.000 2.207 44 E HA 0.490 4.841 4.350 0.003 0.000 0.270 44 E C 0.544 177.116 176.600 -0.046 0.000 0.927 44 E CA -1.031 55.342 56.400 -0.046 0.000 0.799 44 E CB 1.462 31.137 29.700 -0.042 0.000 1.172 44 E HN 0.376 nan 8.360 nan 0.000 0.404 45 R N 1.220 121.697 120.500 -0.039 0.000 2.784 45 R HA 0.226 4.567 4.340 0.003 0.000 0.266 45 R C -0.030 176.254 176.300 -0.026 0.000 1.044 45 R CA 0.096 56.173 56.100 -0.038 0.000 1.151 45 R CB 0.430 30.708 30.300 -0.037 0.000 1.037 45 R HN 0.442 nan 8.270 nan 0.000 0.478 46 I N 3.348 123.905 120.570 -0.021 0.000 2.355 46 I HA 0.152 4.324 4.170 0.003 0.000 0.288 46 I C 0.078 176.194 176.117 -0.002 0.000 0.999 46 I CA -0.669 60.630 61.300 -0.001 0.000 1.163 46 I CB 1.622 39.632 38.000 0.017 0.000 1.316 46 I HN 0.496 nan 8.210 nan 0.000 0.454 47 E N 6.297 126.500 120.200 0.004 0.000 2.392 47 E HA 0.115 4.467 4.350 0.003 0.000 0.256 47 E C -0.051 176.555 176.600 0.011 0.000 1.145 47 E CA -0.383 56.020 56.400 0.006 0.000 0.929 47 E CB 0.372 30.076 29.700 0.007 0.000 0.998 47 E HN 0.277 nan 8.360 nan 0.000 0.442 48 K N -0.471 119.936 120.400 0.012 0.000 4.007 48 K HA -0.168 4.154 4.320 0.003 0.000 0.279 48 K C -0.385 176.215 176.600 -0.001 0.000 0.919 48 K CA 0.410 56.703 56.287 0.011 0.000 0.800 48 K CB -1.837 30.672 32.500 0.014 0.000 1.572 48 K HN 0.437 nan 8.250 nan 0.000 0.443 49 V N -0.063 119.853 119.914 0.003 0.000 2.581 49 V HA 0.593 4.715 4.120 0.003 0.000 0.303 49 V C 0.075 176.146 176.094 -0.038 0.000 1.041 49 V CA -0.674 61.609 62.300 -0.028 0.000 0.907 49 V CB 2.330 34.159 31.823 0.011 0.000 0.994 49 V HN 0.421 nan 8.190 nan 0.000 0.442 50 E N 4.428 124.463 120.200 -0.275 0.000 2.232 50 E HA 0.615 4.966 4.350 0.003 0.000 0.265 50 E C -0.852 175.559 176.600 -0.314 0.000 1.001 50 E CA -0.317 55.884 56.400 -0.332 0.000 0.870 50 E CB 1.043 30.435 29.700 -0.514 0.000 1.175 50 E HN 1.035 nan 8.360 nan 0.000 0.407 51 H N -0.509 118.376 119.070 -0.308 0.000 3.046 51 H HA 0.401 4.959 4.556 0.003 0.000 0.363 51 H C -0.813 174.431 175.328 -0.141 0.000 1.203 51 H CA -0.604 55.219 56.048 -0.375 0.000 1.169 51 H CB 0.356 29.527 29.762 -0.985 0.000 1.851 51 H HN 0.517 nan 8.280 nan 0.000 0.546 52 S N 1.502 117.188 115.700 -0.023 0.000 2.572 52 S HA -0.039 4.433 4.470 0.003 0.000 0.267 52 S C -0.120 174.439 174.600 -0.069 0.000 1.361 52 S CA -0.205 57.992 58.200 -0.006 0.000 1.009 52 S CB 0.161 63.422 63.200 0.103 0.000 0.888 52 S HN 0.598 nan 8.310 nan 0.000 0.553 53 D N 0.582 120.951 120.400 -0.052 0.000 2.414 53 D HA 0.249 4.890 4.640 0.003 0.000 0.242 53 D C 0.061 176.360 176.300 -0.001 0.000 1.129 53 D CA -0.227 53.752 54.000 -0.035 0.000 0.885 53 D CB 0.209 40.986 40.800 -0.038 0.000 1.198 53 D HN 0.521 nan 8.370 nan 0.000 0.437 54 L N 2.176 123.412 121.223 0.021 0.000 2.540 54 L HA 0.194 4.535 4.340 0.003 0.000 0.276 54 L C 0.114 176.952 176.870 -0.053 0.000 1.212 54 L CA 1.030 55.877 54.840 0.011 0.000 0.893 54 L CB 0.313 42.386 42.059 0.023 0.000 1.138 54 L HN 0.272 nan 8.230 nan 0.000 0.491 55 S N 3.765 119.344 115.700 -0.201 0.000 2.685 55 S HA 0.841 5.312 4.470 0.003 0.000 0.282 55 S C -1.073 173.242 174.600 -0.474 0.000 1.159 55 S CA -0.544 57.413 58.200 -0.405 0.000 0.833 55 S CB 0.914 63.788 63.200 -0.543 0.000 1.151 55 S HN 0.555 nan 8.310 nan 0.000 0.485 56 F N -0.310 119.404 119.950 -0.394 0.000 2.629 56 F HA 0.860 5.389 4.527 0.002 0.000 0.316 56 F C -0.121 175.613 175.800 -0.109 0.000 1.081 56 F CA -0.891 56.891 58.000 -0.364 0.000 0.954 56 F CB 1.016 39.707 39.000 -0.514 0.000 1.337 56 F HN 0.413 nan 8.300 nan 0.000 0.474 57 S N 0.484 116.356 115.700 0.286 0.000 2.694 57 S HA 0.247 4.719 4.470 0.003 0.000 0.278 57 S C 0.959 175.561 174.600 0.004 0.000 1.152 57 S CA -0.797 57.512 58.200 0.182 0.000 1.010 57 S CB 1.286 64.575 63.200 0.147 0.000 1.104 57 S HN 0.816 nan 8.310 nan 0.000 0.547 58 K N 0.983 121.316 120.400 -0.111 0.000 2.283 58 K HA -0.118 4.204 4.320 0.003 0.000 0.202 58 K C 0.706 177.042 176.600 -0.439 0.000 1.048 58 K CA 1.440 57.551 56.287 -0.293 0.000 0.948 58 K CB -0.159 32.233 32.500 -0.181 0.000 0.742 58 K HN 0.682 nan 8.250 nan 0.000 0.458 59 D N -1.663 118.595 120.400 -0.238 0.000 2.336 59 D HA -0.097 4.545 4.640 0.003 0.000 0.228 59 D C -0.366 175.914 176.300 -0.033 0.000 1.120 59 D CA -0.143 53.774 54.000 -0.139 0.000 0.839 59 D CB -0.401 40.388 40.800 -0.019 0.000 0.932 59 D HN 0.393 nan 8.370 nan 0.000 0.509 60 W N 0.530 121.746 121.300 -0.139 0.000 1.828 60 W HA -0.280 4.381 4.660 0.002 0.000 0.253 60 W C 0.524 176.786 176.519 -0.428 0.000 1.019 60 W CA 0.555 57.671 57.345 -0.381 0.000 0.447 60 W CB -2.368 26.844 29.460 -0.414 0.000 2.033 60 W HN 0.189 nan 8.180 nan 0.000 1.268 61 S N 0.307 115.967 115.700 -0.066 0.000 2.601 61 S HA 0.682 5.153 4.470 0.003 0.000 0.271 61 S C -0.322 174.132 174.600 -0.244 0.000 1.305 61 S CA -0.681 57.460 58.200 -0.099 0.000 1.022 61 S CB 1.160 64.373 63.200 0.022 0.000 0.940 61 S HN 0.042 nan 8.310 nan 0.000 0.525 62 F N 1.278 121.036 119.950 -0.320 0.000 2.403 62 F HA 0.618 5.146 4.527 0.002 0.000 0.326 62 F C 0.058 175.535 175.800 -0.538 0.000 1.081 62 F CA -0.617 57.037 58.000 -0.575 0.000 1.041 62 F CB 1.135 39.536 39.000 -0.999 0.000 1.234 62 F HN 0.761 nan 8.300 nan 0.000 0.503 63 Y N -0.306 119.977 120.300 -0.028 0.000 2.571 63 Y HA 0.840 5.392 4.550 0.002 0.000 0.341 63 Y C -2.085 173.922 175.900 0.178 0.000 1.076 63 Y CA -1.891 56.250 58.100 0.069 0.000 1.029 63 Y CB 1.113 39.538 38.460 -0.057 0.000 1.308 63 Y HN 0.464 nan 8.280 nan 0.000 0.461 64 L N 3.082 124.542 121.223 0.395 0.000 2.434 64 L HA 0.549 4.890 4.340 0.003 0.000 0.260 64 L C -1.597 175.439 176.870 0.278 0.000 0.983 64 L CA -1.133 53.883 54.840 0.293 0.000 0.820 64 L CB 2.523 44.727 42.059 0.241 0.000 1.361 64 L HN 0.727 nan 8.230 nan 0.000 0.410 65 L N 2.008 123.395 121.223 0.272 0.000 2.296 65 L HA 0.524 4.866 4.340 0.003 0.000 0.286 65 L C -1.466 175.503 176.870 0.165 0.000 1.023 65 L CA 0.049 55.085 54.840 0.327 0.000 0.812 65 L CB 0.847 43.114 42.059 0.345 0.000 1.223 65 L HN 0.286 nan 8.230 nan 0.000 0.421 66 Y N 5.654 126.096 120.300 0.237 0.000 2.364 66 Y HA 0.613 5.165 4.550 0.003 0.000 0.340 66 Y C -0.654 175.340 175.900 0.157 0.000 0.975 66 Y CA -0.274 57.915 58.100 0.148 0.000 1.089 66 Y CB 1.551 40.032 38.460 0.034 0.000 1.192 66 Y HN 0.618 nan 8.280 nan 0.000 0.454 67 Y N -0.520 119.868 120.300 0.146 0.000 2.625 67 Y HA 0.865 5.416 4.550 0.002 0.000 0.338 67 Y C -0.980 174.987 175.900 0.111 0.000 1.123 67 Y CA -1.279 56.863 58.100 0.069 0.000 1.046 67 Y CB 2.019 40.500 38.460 0.034 0.000 1.299 67 Y HN 0.523 nan 8.280 nan 0.000 0.464 68 T N 0.486 115.189 114.554 0.248 0.000 2.827 68 T HA 0.269 4.620 4.350 0.003 0.000 0.328 68 T C -1.736 173.105 174.700 0.235 0.000 1.598 68 T CA -0.795 61.418 62.100 0.189 0.000 1.043 68 T CB 1.452 70.337 68.868 0.029 0.000 1.447 68 T HN 0.819 nan 8.240 nan 0.000 0.491 69 E N 1.650 121.917 120.200 0.113 0.000 2.392 69 E HA 0.520 4.872 4.350 0.003 0.000 0.264 69 E C -0.699 175.915 176.600 0.023 0.000 1.024 69 E CA -0.049 56.237 56.400 -0.189 0.000 0.903 69 E CB 0.492 30.065 29.700 -0.212 0.000 0.963 69 E HN 0.419 nan 8.360 nan 0.000 0.432 70 F N -1.288 118.452 119.950 -0.351 0.000 2.719 70 F HA 0.414 4.942 4.527 0.002 0.000 0.309 70 F C -1.372 174.258 175.800 -0.283 0.000 1.138 70 F CA -1.117 56.709 58.000 -0.290 0.000 0.943 70 F CB 1.198 39.928 39.000 -0.450 0.000 1.304 70 F HN 0.101 nan 8.300 nan 0.000 0.445 71 T N 4.656 118.919 114.554 -0.485 0.000 2.912 71 T HA 0.461 4.813 4.350 0.003 0.000 0.326 71 T C -2.807 171.643 174.700 -0.417 0.000 1.080 71 T CA -1.125 60.676 62.100 -0.498 0.000 1.000 71 T CB 1.088 69.831 68.868 -0.208 0.000 1.008 71 T HN 0.467 nan 8.240 nan 0.000 0.473 72 P HA 0.348 nan 4.420 nan 0.000 0.271 72 P C -0.624 176.694 177.300 0.030 0.000 1.218 72 P CA -0.220 62.779 63.100 -0.168 0.000 0.780 72 P CB 0.712 32.351 31.700 -0.102 0.000 0.901 73 T N 0.214 114.869 114.554 0.168 0.000 2.906 73 T HA 0.160 4.511 4.350 0.003 0.000 0.295 73 T C 1.081 175.860 174.700 0.131 0.000 1.075 73 T CA -0.508 61.663 62.100 0.118 0.000 1.005 73 T CB 1.963 70.895 68.868 0.108 0.000 1.136 73 T HN 0.464 nan 8.240 nan 0.000 0.498 74 E N 1.052 121.302 120.200 0.083 0.000 2.136 74 E HA -0.272 4.080 4.350 0.003 0.000 0.202 74 E C 1.576 178.222 176.600 0.076 0.000 1.019 74 E CA 1.658 58.099 56.400 0.069 0.000 0.819 74 E CB 0.150 29.876 29.700 0.044 0.000 0.739 74 E HN 0.443 nan 8.360 nan 0.000 0.458 75 K N 0.291 120.739 120.400 0.080 0.000 2.413 75 K HA 0.155 4.476 4.320 0.003 0.000 0.204 75 K C -0.946 175.703 176.600 0.081 0.000 1.041 75 K CA -0.069 56.259 56.287 0.068 0.000 1.082 75 K CB 0.184 32.710 32.500 0.042 0.000 0.871 75 K HN -0.086 nan 8.250 nan 0.000 0.535 76 D N 1.973 122.454 120.400 0.134 0.000 2.210 76 D HA 0.214 4.855 4.640 0.003 0.000 0.249 76 D C -1.100 175.305 176.300 0.175 0.000 1.078 76 D CA 0.028 54.103 54.000 0.125 0.000 0.875 76 D CB 1.436 42.359 40.800 0.206 0.000 1.175 76 D HN 0.105 nan 8.370 nan 0.000 0.440 77 E N 1.395 121.605 120.200 0.017 0.000 2.113 77 E HA 0.290 4.642 4.350 0.003 0.000 0.273 77 E C -1.228 175.334 176.600 -0.063 0.000 0.924 77 E CA -0.599 55.840 56.400 0.065 0.000 0.764 77 E CB 0.603 30.317 29.700 0.024 0.000 1.104 77 E HN 0.351 nan 8.360 nan 0.000 0.406 78 Y N 1.839 122.266 120.300 0.211 0.000 2.409 78 Y HA 0.751 5.302 4.550 0.001 0.000 0.339 78 Y C 0.271 176.243 175.900 0.122 0.000 1.033 78 Y CA -0.511 57.672 58.100 0.140 0.000 1.094 78 Y CB 2.143 40.667 38.460 0.108 0.000 1.210 78 Y HN 0.590 nan 8.280 nan 0.000 0.456 79 A N 0.818 123.741 122.820 0.171 0.000 2.529 79 A HA 0.744 5.066 4.320 0.003 0.000 0.296 79 A C -1.862 175.746 177.584 0.040 0.000 1.205 79 A CA -0.715 51.387 52.037 0.109 0.000 0.671 79 A CB 1.229 20.269 19.000 0.067 0.000 1.301 79 A HN 0.776 nan 8.150 nan 0.000 0.450 80 c N 0.488 119.099 118.600 0.018 0.000 2.446 80 c HA 0.791 5.362 4.570 0.003 0.000 0.329 80 c C -0.338 173.724 174.090 -0.046 0.000 1.166 80 c CA -0.452 55.858 56.329 -0.032 0.000 1.341 80 c CB 0.246 42.741 42.510 -0.025 0.000 1.970 80 c HN 0.866 nan 8.230 nan 0.000 0.452 81 R N 4.920 125.371 120.500 -0.081 0.000 2.387 81 R HA 0.795 5.136 4.340 0.003 0.000 0.314 81 R C -1.635 174.593 176.300 -0.120 0.000 0.958 81 R CA -0.304 55.748 56.100 -0.079 0.000 0.846 81 R CB 1.418 31.676 30.300 -0.070 0.000 1.147 81 R HN 0.635 nan 8.270 nan 0.000 0.447 82 V N 4.266 124.119 119.914 -0.101 0.000 2.540 82 V HA 0.365 4.486 4.120 0.003 0.000 0.302 82 V C -0.716 175.328 176.094 -0.083 0.000 1.035 82 V CA -0.927 61.296 62.300 -0.128 0.000 0.873 82 V CB 1.946 33.685 31.823 -0.140 0.000 0.992 82 V HN 0.742 nan 8.190 nan 0.000 0.428 83 N N 2.440 121.090 118.700 -0.083 0.000 2.284 83 N HA 0.527 5.268 4.740 0.003 0.000 0.300 83 N C -1.288 174.231 175.510 0.015 0.000 1.047 83 N CA -0.422 52.607 53.050 -0.034 0.000 0.821 83 N CB 1.414 39.873 38.487 -0.047 0.000 1.337 83 N HN 0.879 nan 8.380 nan 0.000 0.482 84 H N 2.130 121.153 119.070 -0.078 0.000 3.038 84 H HA 0.152 4.709 4.556 0.002 0.000 0.362 84 H C 0.168 175.484 175.328 -0.020 0.000 1.167 84 H CA -0.485 55.526 56.048 -0.062 0.000 1.197 84 H CB 1.855 31.575 29.762 -0.070 0.000 1.840 84 H HN 0.312 nan 8.280 nan 0.000 0.540 85 V N 3.799 123.421 119.914 -0.487 0.000 2.546 85 V HA -0.238 3.884 4.120 0.003 0.000 0.254 85 V C 2.033 178.064 176.094 -0.105 0.000 1.076 85 V CA 3.067 65.207 62.300 -0.267 0.000 1.087 85 V CB -0.640 31.019 31.823 -0.274 0.000 0.674 85 V HN 0.911 nan 8.190 nan 0.000 0.470 86 T N -1.929 112.631 114.554 0.009 0.000 3.113 86 T HA 0.103 4.454 4.350 0.003 0.000 0.263 86 T C 0.540 175.307 174.700 0.112 0.000 1.143 86 T CA 0.403 62.594 62.100 0.151 0.000 1.090 86 T CB -0.487 68.573 68.868 0.319 0.000 0.922 86 T HN 0.409 nan 8.240 nan 0.000 0.521 87 L N 2.160 123.434 121.223 0.086 0.000 2.313 87 L HA 0.402 4.743 4.340 0.003 0.000 0.283 87 L C 1.524 178.411 176.870 0.027 0.000 1.013 87 L CA -0.725 54.151 54.840 0.059 0.000 0.816 87 L CB 1.851 43.946 42.059 0.061 0.000 1.236 87 L HN 0.144 nan 8.230 nan 0.000 0.419 88 S N 1.667 117.380 115.700 0.023 0.000 2.447 88 S HA -0.086 4.385 4.470 0.003 0.000 0.233 88 S C 0.438 175.041 174.600 0.005 0.000 1.006 88 S CA 0.396 58.603 58.200 0.011 0.000 0.957 88 S CB -0.197 63.010 63.200 0.013 0.000 0.773 88 S HN 0.760 nan 8.310 nan 0.000 0.507 89 Q N -0.419 119.385 119.800 0.007 0.000 2.534 89 Q HA 0.588 4.930 4.340 0.003 0.000 0.290 89 Q C -3.357 172.643 176.000 -0.001 0.000 0.991 89 Q CA -2.628 53.175 55.803 -0.000 0.000 0.783 89 Q CB 0.612 29.349 28.738 -0.002 0.000 1.470 89 Q HN -0.033 nan 8.270 nan 0.000 0.406 90 P HA -0.022 nan 4.420 nan 0.000 0.266 90 P C -1.246 176.047 177.300 -0.012 0.000 1.195 90 P CA 0.183 63.273 63.100 -0.016 0.000 0.768 90 P CB 0.653 32.337 31.700 -0.027 0.000 0.838 91 K N 2.485 122.876 120.400 -0.015 0.000 2.221 91 K HA 0.518 4.840 4.320 0.003 0.000 0.258 91 K C -0.865 175.727 176.600 -0.013 0.000 0.944 91 K CA -0.784 55.499 56.287 -0.007 0.000 0.823 91 K CB 0.569 33.068 32.500 -0.001 0.000 1.113 91 K HN 0.254 nan 8.250 nan 0.000 0.431 92 I N 3.619 124.188 120.570 -0.002 0.000 2.404 92 I HA 0.289 4.461 4.170 0.003 0.000 0.293 92 I C -1.003 175.126 176.117 0.021 0.000 0.992 92 I CA -0.773 60.528 61.300 0.002 0.000 1.149 92 I CB 2.080 40.082 38.000 0.004 0.000 1.315 92 I HN 0.228 nan 8.210 nan 0.000 0.446 93 V N 5.486 125.419 119.914 0.032 0.000 2.443 93 V HA 0.397 4.519 4.120 0.003 0.000 0.293 93 V C -0.051 176.096 176.094 0.089 0.000 1.021 93 V CA -0.924 61.412 62.300 0.059 0.000 0.848 93 V CB 1.601 33.466 31.823 0.069 0.000 0.998 93 V HN 0.571 nan 8.190 nan 0.000 0.424 94 K N 3.497 123.954 120.400 0.096 0.000 2.237 94 K HA 0.251 4.573 4.320 0.003 0.000 0.270 94 K C -0.895 175.827 176.600 0.203 0.000 1.015 94 K CA -0.292 56.075 56.287 0.134 0.000 0.949 94 K CB 0.677 33.231 32.500 0.090 0.000 0.976 94 K HN 0.635 nan 8.250 nan 0.000 0.472 95 W N 4.940 126.283 121.300 0.072 0.000 2.332 95 W HA 0.292 4.956 4.660 0.008 0.000 0.306 95 W C -0.912 175.667 176.519 0.099 0.000 1.149 95 W CA -0.467 56.925 57.345 0.079 0.000 1.271 95 W CB 0.721 30.217 29.460 0.060 0.000 1.243 95 W HN 0.438 nan 8.180 nan 0.000 0.459 96 D N 5.823 125.963 120.400 -0.434 0.000 2.492 96 D HA 0.139 4.781 4.640 0.003 0.000 0.248 96 D C 1.382 177.219 176.300 -0.771 0.000 1.101 96 D CA -0.409 53.270 54.000 -0.535 0.000 0.840 96 D CB 1.500 42.170 40.800 -0.216 0.000 1.209 96 D HN 0.709 nan 8.370 nan 0.000 0.524 97 R N 2.777 122.704 120.500 -0.955 0.000 2.081 97 R HA -0.044 4.297 4.340 0.003 0.000 0.235 97 R C 0.166 176.309 176.300 -0.262 0.000 1.131 97 R CA 0.681 56.403 56.100 -0.630 0.000 0.960 97 R CB -0.079 29.953 30.300 -0.447 0.000 0.856 97 R HN 0.346 nan 8.270 nan 0.000 0.436 98 D N 0.000 120.272 120.400 -0.214 0.000 6.856 98 D HA 0.000 4.642 4.640 0.003 0.000 0.175 98 D CA 0.000 53.931 54.000 -0.116 0.000 0.868 98 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683