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 2nw3_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.304 61.300 0.007 0.000 1.566 1 I CB 0.000 38.009 38.000 0.015 0.000 1.214 2 Q N 2.783 122.638 119.800 0.091 0.000 2.345 2 Q HA 0.719 5.059 4.340 0.001 0.000 0.268 2 Q C -0.832 175.282 176.000 0.190 0.000 1.054 2 Q CA -0.714 55.197 55.803 0.180 0.000 0.835 2 Q CB 3.033 31.878 28.738 0.179 0.000 1.339 2 Q HN 0.125 nan 8.270 nan 0.000 0.447 3 R N 0.548 121.214 120.500 0.277 0.000 2.561 3 R HA 0.401 4.742 4.340 0.001 0.000 0.297 3 R C -0.740 175.687 176.300 0.212 0.000 0.969 3 R CA -0.527 55.702 56.100 0.216 0.000 0.879 3 R CB 2.237 32.651 30.300 0.191 0.000 1.178 3 R HN 0.435 nan 8.270 nan 0.000 0.445 4 T N 3.949 118.584 114.554 0.136 0.000 2.897 4 T HA 0.296 4.647 4.350 0.001 0.000 0.294 4 T C -2.189 172.524 174.700 0.021 0.000 1.004 4 T CA -1.758 60.381 62.100 0.065 0.000 1.106 4 T CB 0.761 69.677 68.868 0.081 0.000 0.949 4 T HN 0.302 nan 8.240 nan 0.000 0.520 5 P HA 0.221 nan 4.420 nan 0.000 0.271 5 P C -0.765 176.553 177.300 0.030 0.000 1.216 5 P CA -0.295 62.804 63.100 -0.002 0.000 0.776 5 P CB 0.502 32.059 31.700 -0.238 0.000 0.881 6 K N 2.479 122.924 120.400 0.076 0.000 2.154 6 K HA 0.542 4.863 4.320 0.001 0.000 0.264 6 K C 0.044 176.677 176.600 0.054 0.000 1.008 6 K CA -0.375 55.949 56.287 0.063 0.000 0.937 6 K CB 0.501 33.046 32.500 0.075 0.000 1.002 6 K HN 0.417 nan 8.250 nan 0.000 0.469 7 I N 1.823 122.437 120.570 0.073 0.000 2.534 7 I HA 0.183 4.354 4.170 0.001 0.000 0.288 7 I C -0.872 175.343 176.117 0.164 0.000 1.077 7 I CA -0.696 60.661 61.300 0.095 0.000 1.051 7 I CB 2.061 40.093 38.000 0.054 0.000 1.234 7 I HN 0.426 nan 8.210 nan 0.000 0.425 8 Q N 5.192 125.153 119.800 0.269 0.000 2.337 8 Q HA 0.675 5.016 4.340 0.001 0.000 0.270 8 Q C -1.401 174.886 176.000 0.480 0.000 1.043 8 Q CA -0.903 55.114 55.803 0.357 0.000 0.794 8 Q CB 3.626 32.574 28.738 0.349 0.000 1.281 8 Q HN 0.400 nan 8.270 nan 0.000 0.446 9 V N 3.428 123.602 119.914 0.433 0.000 2.448 9 V HA 0.648 4.769 4.120 0.001 0.000 0.295 9 V C -1.028 175.392 176.094 0.545 0.000 1.025 9 V CA -0.722 61.783 62.300 0.341 0.000 0.859 9 V CB 0.433 32.406 31.823 0.250 0.000 0.988 9 V HN 0.775 nan 8.190 nan 0.000 0.431 10 Y N 1.543 121.964 120.300 0.202 0.000 2.741 10 Y HA 0.752 5.303 4.550 0.001 0.000 0.339 10 Y C -0.389 175.541 175.900 0.050 0.000 1.226 10 Y CA -1.255 57.017 58.100 0.287 0.000 1.072 10 Y CB 0.872 39.463 38.460 0.219 0.000 1.331 10 Y HN 0.558 nan 8.280 nan 0.000 0.453 11 S N 0.977 116.857 115.700 0.299 0.000 2.617 11 S HA 0.448 4.918 4.470 0.001 0.000 0.283 11 S C 0.789 175.492 174.600 0.171 0.000 1.189 11 S CA -0.528 57.745 58.200 0.122 0.000 1.036 11 S CB 2.209 65.605 63.200 0.327 0.000 1.014 11 S HN 1.027 nan 8.310 nan 0.000 0.522 12 R N 0.675 121.204 120.500 0.048 0.000 2.073 12 R HA -0.070 4.271 4.340 0.001 0.000 0.234 12 R C 0.057 176.241 176.300 -0.193 0.000 1.134 12 R CA 1.270 57.295 56.100 -0.126 0.000 0.952 12 R CB -0.152 29.964 30.300 -0.306 0.000 0.850 12 R HN 0.775 nan 8.270 nan 0.000 0.433 13 H N -0.498 118.681 119.070 0.180 0.000 2.621 13 H HA 0.346 4.902 4.556 0.001 0.000 0.360 13 H C -2.341 173.086 175.328 0.166 0.000 1.163 13 H CA -2.863 53.270 56.048 0.142 0.000 1.194 13 H CB 1.272 31.104 29.762 0.116 0.000 1.649 13 H HN 0.028 nan 8.280 nan 0.000 0.532 14 P HA -0.029 nan 4.420 nan 0.000 0.261 14 P C -0.561 176.871 177.300 0.221 0.000 1.173 14 P CA 0.169 63.398 63.100 0.215 0.000 0.760 14 P CB 0.307 32.094 31.700 0.146 0.000 0.783 15 A N 3.776 126.759 122.820 0.271 0.000 2.451 15 A HA 0.187 4.508 4.320 0.001 0.000 0.266 15 A C 0.108 177.786 177.584 0.157 0.000 1.119 15 A CA 0.062 52.269 52.037 0.282 0.000 0.786 15 A CB -0.253 19.073 19.000 0.543 0.000 1.061 15 A HN 0.538 nan 8.150 nan 0.000 0.503 16 E N 2.769 123.019 120.200 0.084 0.000 2.220 16 E HA 0.165 4.515 4.350 0.001 0.000 0.256 16 E C -0.985 175.621 176.600 0.010 0.000 0.881 16 E CA -0.982 55.444 56.400 0.043 0.000 0.766 16 E CB 1.088 30.801 29.700 0.021 0.000 1.187 16 E HN 0.710 nan 8.360 nan 0.000 0.419 17 N N 1.362 120.080 118.700 0.030 0.000 2.356 17 N HA -0.003 4.737 4.740 0.001 0.000 0.252 17 N C 1.147 176.649 175.510 -0.012 0.000 1.241 17 N CA 1.475 54.536 53.050 0.018 0.000 0.861 17 N CB 0.770 39.282 38.487 0.041 0.000 1.075 17 N HN 0.918 nan 8.380 nan 0.000 0.461 18 G N 0.741 109.520 108.800 -0.034 0.000 2.184 18 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 18 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 18 G C 0.189 175.051 174.900 -0.065 0.000 0.975 18 G CA 0.547 45.622 45.100 -0.041 0.000 0.642 18 G HN 0.652 nan 8.290 nan 0.000 0.536 19 K N 1.067 121.414 120.400 -0.089 0.000 2.339 19 K HA 0.559 4.880 4.320 0.001 0.000 0.264 19 K C 0.548 177.047 176.600 -0.167 0.000 0.986 19 K CA -0.080 56.148 56.287 -0.098 0.000 0.866 19 K CB 1.037 33.498 32.500 -0.064 0.000 1.103 19 K HN 0.145 nan 8.250 nan 0.000 0.441 20 S N 3.332 118.937 115.700 -0.158 0.000 2.558 20 S HA 0.026 4.497 4.470 0.001 0.000 0.291 20 S C -0.197 174.300 174.600 -0.172 0.000 1.306 20 S CA 0.127 58.204 58.200 -0.206 0.000 1.056 20 S CB 0.205 63.311 63.200 -0.156 0.000 0.836 20 S HN 0.829 nan 8.310 nan 0.000 0.504 21 N N 1.500 120.059 118.700 -0.234 0.000 3.449 21 N HA 0.488 5.228 4.740 0.001 0.000 0.312 21 N C -2.102 173.365 175.510 -0.071 0.000 1.582 21 N CA -0.551 52.496 53.050 -0.004 0.000 0.850 21 N CB 0.601 39.045 38.487 -0.072 0.000 1.822 21 N HN 0.515 nan 8.380 nan 0.000 0.577 22 F N 0.862 120.942 119.950 0.216 0.000 2.529 22 F HA 0.503 5.031 4.527 0.001 0.000 0.320 22 F C -0.156 175.595 175.800 -0.081 0.000 1.118 22 F CA -0.736 57.337 58.000 0.121 0.000 0.915 22 F CB 1.651 40.657 39.000 0.010 0.000 1.161 22 F HN 0.221 nan 8.300 nan 0.000 0.445 23 L N 4.788 125.809 121.223 -0.336 0.000 2.275 23 L HA 0.524 4.865 4.340 0.001 0.000 0.288 23 L C -0.892 175.715 176.870 -0.438 0.000 1.046 23 L CA -0.128 54.146 54.840 -0.943 0.000 0.805 23 L CB 0.316 41.399 42.059 -1.627 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.722 122.107 118.700 -0.526 0.000 2.321 24 N HA 0.419 5.159 4.740 0.001 0.000 0.299 24 N C -1.481 173.792 175.510 -0.395 0.000 1.048 24 N CA -0.313 52.456 53.050 -0.468 0.000 0.836 24 N CB 1.882 39.791 38.487 -0.964 0.000 1.269 24 N HN 0.633 nan 8.380 nan 0.000 0.486 25 c N 3.714 122.275 118.600 -0.065 0.000 2.346 25 c HA 0.456 5.026 4.570 0.001 0.000 0.326 25 c C -1.103 173.173 174.090 0.311 0.000 1.224 25 c CA -0.746 55.639 56.329 0.094 0.000 1.408 25 c CB -1.081 41.465 42.510 0.060 0.000 2.089 25 c HN 0.682 nan 8.230 nan 0.000 0.456 26 Y N 6.777 127.238 120.300 0.267 0.000 2.342 26 Y HA 0.592 5.143 4.550 0.001 0.000 0.338 26 Y C -0.145 175.934 175.900 0.298 0.000 0.965 26 Y CA -0.657 57.647 58.100 0.339 0.000 1.159 26 Y CB 1.279 39.999 38.460 0.432 0.000 1.157 26 Y HN 0.680 nan 8.280 nan 0.000 0.486 27 V N 3.633 123.533 119.914 -0.023 0.000 2.459 27 V HA 0.943 5.064 4.120 0.001 0.000 0.295 27 V C -0.478 175.617 176.094 0.002 0.000 1.029 27 V CA -0.240 62.051 62.300 -0.015 0.000 0.874 27 V CB 0.853 32.665 31.823 -0.018 0.000 0.985 27 V HN 0.850 nan 8.190 nan 0.000 0.438 28 S N 1.760 117.506 115.700 0.077 0.000 2.625 28 S HA 0.829 5.300 4.470 0.001 0.000 0.271 28 S C 0.629 175.344 174.600 0.192 0.000 1.161 28 S CA 0.024 58.264 58.200 0.066 0.000 0.820 28 S CB 1.180 64.241 63.200 -0.232 0.000 1.137 28 S HN 2.636 nan 8.310 nan 0.000 0.470 29 G N 0.347 109.195 108.800 0.080 0.000 2.168 29 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 29 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 29 G C -0.194 174.786 174.900 0.134 0.000 0.997 29 G CA 0.756 45.906 45.100 0.082 0.000 0.708 29 G HN 1.678 nan 8.290 nan 0.000 0.520 30 F N -0.936 119.060 119.950 0.075 0.000 2.440 30 F HA 0.907 5.434 4.527 0.001 0.000 0.328 30 F C 0.052 176.024 175.800 0.286 0.000 1.070 30 F CA -1.751 56.264 58.000 0.025 0.000 1.011 30 F CB 1.536 40.362 39.000 -0.291 0.000 1.226 30 F HN 0.178 nan 8.300 nan 0.000 0.491 31 H N 1.718 121.047 119.070 0.433 0.000 3.129 31 H HA 0.306 4.862 4.556 0.001 0.000 0.342 31 H C -3.045 172.584 175.328 0.501 0.000 1.092 31 H CA -1.436 54.895 56.048 0.472 0.000 1.310 31 H CB 3.026 32.933 29.762 0.241 0.000 1.932 31 H HN 0.507 nan 8.280 nan 0.000 0.507 32 P HA 0.054 nan 4.420 nan 0.000 0.293 32 P C 0.624 178.049 177.300 0.207 0.000 1.298 32 P CA -0.108 63.107 63.100 0.192 0.000 0.757 32 P CB 0.926 32.704 31.700 0.129 0.000 1.262 33 S N -2.652 112.878 115.700 -0.285 0.000 2.470 33 S HA -0.001 4.470 4.470 0.001 0.000 0.225 33 S C 0.511 175.107 174.600 -0.008 0.000 1.006 33 S CA 0.168 58.058 58.200 -0.516 0.000 0.934 33 S CB -0.881 61.475 63.200 -1.407 0.000 0.778 33 S HN 0.301 nan 8.310 nan 0.000 0.517 34 D N 1.692 122.073 120.400 -0.033 0.000 2.450 34 D HA 0.455 5.096 4.640 0.001 0.000 0.247 34 D C -0.486 175.825 176.300 0.018 0.000 1.162 34 D CA 0.613 54.594 54.000 -0.032 0.000 0.879 34 D CB 0.640 41.395 40.800 -0.075 0.000 1.163 34 D HN 0.417 nan 8.370 nan 0.000 0.472 35 I N 0.900 121.444 120.570 -0.043 0.000 2.842 35 I HA 0.144 4.314 4.170 0.001 0.000 0.297 35 I C -1.305 174.726 176.117 -0.145 0.000 1.380 35 I CA -0.602 60.622 61.300 -0.126 0.000 1.018 35 I CB 1.766 39.515 38.000 -0.417 0.000 1.311 35 I HN 0.121 nan 8.210 nan 0.000 0.439 36 E N 5.957 126.051 120.200 -0.177 0.000 2.145 36 E HA 0.583 4.934 4.350 0.001 0.000 0.270 36 E C -1.524 174.892 176.600 -0.307 0.000 0.906 36 E CA -0.732 55.553 56.400 -0.192 0.000 0.761 36 E CB 2.709 32.331 29.700 -0.131 0.000 1.116 36 E HN 0.265 nan 8.360 nan 0.000 0.408 37 V N 3.605 123.236 119.914 -0.471 0.000 2.569 37 V HA 0.265 4.385 4.120 0.001 0.000 0.301 37 V C -0.789 175.024 176.094 -0.469 0.000 1.044 37 V CA -0.922 60.990 62.300 -0.648 0.000 0.874 37 V CB 1.947 32.945 31.823 -1.374 0.000 1.002 37 V HN 0.630 nan 8.190 nan 0.000 0.424 38 D N 4.155 124.396 120.400 -0.265 0.000 2.350 38 D HA 0.612 5.253 4.640 0.001 0.000 0.245 38 D C -0.571 175.666 176.300 -0.105 0.000 1.036 38 D CA -0.300 53.614 54.000 -0.143 0.000 0.848 38 D CB 2.872 43.618 40.800 -0.089 0.000 1.307 38 D HN 0.309 nan 8.370 nan 0.000 0.469 39 L N 1.787 122.977 121.223 -0.055 0.000 2.289 39 L HA 0.457 4.797 4.340 0.001 0.000 0.285 39 L C -0.199 176.677 176.870 0.010 0.000 1.049 39 L CA -0.688 54.137 54.840 -0.025 0.000 0.804 39 L CB 0.966 43.005 42.059 -0.034 0.000 1.195 39 L HN 0.110 nan 8.230 nan 0.000 0.428 40 L N 3.634 124.877 121.223 0.034 0.000 2.334 40 L HA 0.553 4.893 4.340 0.001 0.000 0.276 40 L C -0.277 176.615 176.870 0.036 0.000 1.014 40 L CA -0.668 54.187 54.840 0.026 0.000 0.815 40 L CB 1.896 43.958 42.059 0.006 0.000 1.268 40 L HN 0.523 nan 8.230 nan 0.000 0.428 41 K N 3.250 123.626 120.400 -0.041 0.000 2.394 41 K HA 0.270 4.591 4.320 0.001 0.000 0.260 41 K C -0.424 176.057 176.600 -0.198 0.000 0.967 41 K CA -0.484 55.648 56.287 -0.258 0.000 0.855 41 K CB 0.661 33.070 32.500 -0.152 0.000 1.101 41 K HN 0.650 nan 8.250 nan 0.000 0.433 42 N N 3.332 121.894 118.700 -0.230 0.000 2.727 42 N HA -0.221 4.520 4.740 0.001 0.000 0.249 42 N C 0.537 176.008 175.510 -0.066 0.000 1.048 42 N CA 1.442 54.419 53.050 -0.122 0.000 0.714 42 N CB -1.221 37.202 38.487 -0.107 0.000 0.959 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -1.039 107.730 108.800 -0.052 0.000 2.205 43 G HA2 -0.343 3.618 3.960 0.001 0.000 0.261 43 G HA3 -0.343 3.618 3.960 0.001 0.000 0.261 43 G C -0.096 174.789 174.900 -0.025 0.000 0.980 43 G CA 0.729 45.812 45.100 -0.028 0.000 0.632 43 G HN 0.550 nan 8.290 nan 0.000 0.533 44 E N 0.312 120.494 120.200 -0.031 0.000 2.197 44 E HA 0.475 4.825 4.350 0.001 0.000 0.281 44 E C 0.614 177.207 176.600 -0.012 0.000 0.995 44 E CA -0.875 55.513 56.400 -0.020 0.000 0.808 44 E CB 0.799 30.487 29.700 -0.020 0.000 1.093 44 E HN 0.377 nan 8.360 nan 0.000 0.394 45 R N 4.083 124.577 120.500 -0.009 0.000 2.480 45 R HA 0.029 4.369 4.340 0.001 0.000 0.303 45 R C -0.526 175.778 176.300 0.006 0.000 0.985 45 R CA -0.039 56.057 56.100 -0.006 0.000 1.051 45 R CB 0.109 30.402 30.300 -0.012 0.000 0.935 45 R HN 0.503 nan 8.270 nan 0.000 0.410 46 I N 3.719 124.299 120.570 0.016 0.000 2.529 46 I HA 0.033 4.203 4.170 0.001 0.000 0.284 46 I C 0.812 176.939 176.117 0.016 0.000 1.082 46 I CA 0.162 61.479 61.300 0.027 0.000 1.406 46 I CB 1.099 39.126 38.000 0.045 0.000 1.405 46 I HN 0.665 nan 8.210 nan 0.000 0.548 47 E N 6.315 126.525 120.200 0.016 0.000 2.313 47 E HA 0.201 4.551 4.350 0.001 0.000 0.272 47 E C -0.216 176.389 176.600 0.009 0.000 1.038 47 E CA -0.461 55.946 56.400 0.012 0.000 0.863 47 E CB 0.636 30.342 29.700 0.010 0.000 1.060 47 E HN 0.497 nan 8.360 nan 0.000 0.402 48 K N 0.657 121.061 120.400 0.007 0.000 3.423 48 K HA -0.118 4.203 4.320 0.001 0.000 0.306 48 K C -0.576 176.008 176.600 -0.027 0.000 1.331 48 K CA 0.402 56.686 56.287 -0.005 0.000 0.905 48 K CB -1.777 30.720 32.500 -0.005 0.000 1.332 48 K HN 0.361 nan 8.250 nan 0.000 0.473 49 V N 2.023 121.928 119.914 -0.014 0.000 2.599 49 V HA -0.049 4.072 4.120 0.001 0.000 0.300 49 V C 1.057 177.089 176.094 -0.103 0.000 1.034 49 V CA 0.768 63.042 62.300 -0.043 0.000 1.115 49 V CB 0.819 32.669 31.823 0.044 0.000 0.934 49 V HN 0.137 nan 8.190 nan 0.000 0.485 50 E N 4.012 123.990 120.200 -0.371 0.000 2.239 50 E HA 0.582 4.933 4.350 0.001 0.000 0.261 50 E C -0.630 175.575 176.600 -0.658 0.000 1.016 50 E CA -0.655 55.413 56.400 -0.554 0.000 0.882 50 E CB 1.535 30.815 29.700 -0.700 0.000 1.190 50 E HN 0.928 nan 8.360 nan 0.000 0.415 51 H N -2.088 116.700 119.070 -0.470 0.000 3.016 51 H HA 0.324 4.881 4.556 0.002 0.000 0.362 51 H C -0.838 174.442 175.328 -0.079 0.000 1.233 51 H CA -0.994 54.800 56.048 -0.424 0.000 1.124 51 H CB 0.908 30.037 29.762 -1.056 0.000 1.850 51 H HN 0.541 nan 8.280 nan 0.000 0.549 52 S N 1.003 116.793 115.700 0.150 0.000 2.608 52 S HA 0.061 4.531 4.470 0.001 0.000 0.261 52 S C -0.159 174.527 174.600 0.143 0.000 1.314 52 S CA -0.646 57.638 58.200 0.141 0.000 0.992 52 S CB 0.491 63.805 63.200 0.190 0.000 0.935 52 S HN 0.581 nan 8.310 nan 0.000 0.564 53 D N 0.792 121.243 120.400 0.084 0.000 2.345 53 D HA 0.196 4.837 4.640 0.001 0.000 0.247 53 D C 0.078 176.408 176.300 0.049 0.000 1.108 53 D CA -0.392 53.651 54.000 0.072 0.000 0.894 53 D CB 0.543 41.363 40.800 0.035 0.000 1.203 53 D HN 0.488 nan 8.370 nan 0.000 0.430 54 L N 1.905 123.159 121.223 0.051 0.000 2.559 54 L HA 0.086 4.427 4.340 0.001 0.000 0.274 54 L C 0.166 177.031 176.870 -0.008 0.000 1.205 54 L CA 1.054 55.910 54.840 0.028 0.000 0.907 54 L CB 0.140 42.219 42.059 0.032 0.000 1.153 54 L HN 0.282 nan 8.230 nan 0.000 0.490 55 S N 3.786 119.381 115.700 -0.176 0.000 2.720 55 S HA 0.872 5.343 4.470 0.001 0.000 0.287 55 S C -1.178 173.183 174.600 -0.397 0.000 1.168 55 S CA -0.461 57.536 58.200 -0.340 0.000 0.832 55 S CB 0.918 63.830 63.200 -0.480 0.000 1.166 55 S HN 0.538 nan 8.310 nan 0.000 0.493 56 F N -0.602 119.150 119.950 -0.331 0.000 2.645 56 F HA 0.826 5.353 4.527 0.001 0.000 0.310 56 F C -0.206 175.604 175.800 0.017 0.000 1.102 56 F CA -0.920 56.926 58.000 -0.256 0.000 0.952 56 F CB 0.903 39.648 39.000 -0.425 0.000 1.326 56 F HN 0.383 nan 8.300 nan 0.000 0.456 57 S N 0.569 116.439 115.700 0.283 0.000 2.686 57 S HA 0.293 4.764 4.470 0.001 0.000 0.270 57 S C 0.912 175.492 174.600 -0.032 0.000 1.194 57 S CA -0.891 57.392 58.200 0.138 0.000 0.990 57 S CB 1.201 64.466 63.200 0.108 0.000 1.029 57 S HN 0.705 nan 8.310 nan 0.000 0.560 58 K N 0.903 121.220 120.400 -0.139 0.000 2.147 58 K HA -0.133 4.187 4.320 0.001 0.000 0.205 58 K C 0.874 177.180 176.600 -0.491 0.000 1.049 58 K CA 1.517 57.619 56.287 -0.309 0.000 0.936 58 K CB -0.294 32.082 32.500 -0.207 0.000 0.722 58 K HN 0.635 nan 8.250 nan 0.000 0.446 59 D N -1.264 118.970 120.400 -0.277 0.000 2.324 59 D HA -0.130 4.511 4.640 0.001 0.000 0.235 59 D C -0.207 176.026 176.300 -0.112 0.000 1.095 59 D CA -0.057 53.819 54.000 -0.206 0.000 0.871 59 D CB -0.534 40.237 40.800 -0.047 0.000 0.906 59 D HN 0.377 nan 8.370 nan 0.000 0.522 60 W N -0.149 121.121 121.300 -0.049 0.000 2.062 60 W HA -0.297 4.363 4.660 0.000 0.000 0.257 60 W C 0.391 176.698 176.519 -0.353 0.000 1.024 60 W CA 0.483 57.670 57.345 -0.262 0.000 0.471 60 W CB -2.556 26.706 29.460 -0.330 0.000 2.039 60 W HN 0.209 nan 8.180 nan 0.000 1.321 61 S N 0.650 116.331 115.700 -0.032 0.000 2.576 61 S HA 0.563 5.033 4.470 0.001 0.000 0.276 61 S C -0.165 174.250 174.600 -0.307 0.000 1.339 61 S CA -0.599 57.529 58.200 -0.120 0.000 1.039 61 S CB 0.829 64.025 63.200 -0.005 0.000 0.902 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 F N 1.767 121.479 119.950 -0.396 0.000 2.370 62 F HA 0.547 5.074 4.527 0.000 0.000 0.324 62 F C 0.256 175.674 175.800 -0.637 0.000 1.116 62 F CA -0.572 57.059 58.000 -0.615 0.000 1.123 62 F CB 0.757 39.157 39.000 -1.000 0.000 1.238 62 F HN 0.751 nan 8.300 nan 0.000 0.536 63 Y N -0.244 120.020 120.300 -0.061 0.000 2.534 63 Y HA 0.847 5.398 4.550 0.001 0.000 0.345 63 Y C -1.994 174.042 175.900 0.227 0.000 1.031 63 Y CA -1.898 56.226 58.100 0.039 0.000 1.022 63 Y CB 1.186 39.662 38.460 0.027 0.000 1.292 63 Y HN 0.469 nan 8.280 nan 0.000 0.459 64 L N 3.516 125.016 121.223 0.462 0.000 2.466 64 L HA 0.509 4.850 4.340 0.001 0.000 0.258 64 L C -1.712 175.461 176.870 0.506 0.000 0.973 64 L CA -1.065 54.028 54.840 0.421 0.000 0.826 64 L CB 2.645 44.935 42.059 0.384 0.000 1.372 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 L N 2.243 123.744 121.223 0.463 0.000 2.305 65 L HA 0.529 4.870 4.340 0.001 0.000 0.284 65 L C -1.355 175.727 176.870 0.352 0.000 1.013 65 L CA 0.058 55.192 54.840 0.491 0.000 0.819 65 L CB 0.869 43.163 42.059 0.391 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.417 66 Y N 5.667 126.152 120.300 0.309 0.000 2.330 66 Y HA 0.592 5.143 4.550 0.002 0.000 0.336 66 Y C -0.557 175.458 175.900 0.192 0.000 1.036 66 Y CA -0.130 58.086 58.100 0.193 0.000 1.125 66 Y CB 1.214 39.719 38.460 0.075 0.000 1.194 66 Y HN 0.588 nan 8.280 nan 0.000 0.469 67 Y N -0.633 119.738 120.300 0.120 0.000 2.581 67 Y HA 0.792 5.342 4.550 0.000 0.000 0.337 67 Y C -0.923 175.029 175.900 0.085 0.000 1.108 67 Y CA -1.375 56.754 58.100 0.048 0.000 1.033 67 Y CB 1.816 40.289 38.460 0.020 0.000 1.318 67 Y HN 0.515 nan 8.280 nan 0.000 0.459 68 T N 0.850 115.508 114.554 0.173 0.000 2.885 68 T HA 0.258 4.609 4.350 0.001 0.000 0.322 68 T C -1.512 173.228 174.700 0.066 0.000 1.387 68 T CA -0.736 61.423 62.100 0.099 0.000 1.041 68 T CB 1.480 70.334 68.868 -0.024 0.000 1.287 68 T HN 0.808 nan 8.240 nan 0.000 0.491 69 E N 2.136 122.276 120.200 -0.099 0.000 2.452 69 E HA 0.358 4.709 4.350 0.001 0.000 0.261 69 E C -0.715 175.824 176.600 -0.101 0.000 0.987 69 E CA 0.553 56.710 56.400 -0.405 0.000 0.926 69 E CB 0.290 29.773 29.700 -0.363 0.000 0.934 69 E HN 0.435 nan 8.360 nan 0.000 0.452 70 F N -0.773 118.931 119.950 -0.411 0.000 2.654 70 F HA 0.382 4.910 4.527 0.000 0.000 0.308 70 F C -1.201 174.427 175.800 -0.286 0.000 1.108 70 F CA -1.249 56.545 58.000 -0.342 0.000 0.957 70 F CB 1.198 39.862 39.000 -0.560 0.000 1.309 70 F HN 0.008 nan 8.300 nan 0.000 0.446 71 T N 4.893 119.192 114.554 -0.425 0.000 2.893 71 T HA 0.448 4.798 4.350 0.001 0.000 0.324 71 T C -2.769 171.662 174.700 -0.449 0.000 1.082 71 T CA -1.138 60.684 62.100 -0.463 0.000 0.983 71 T CB 0.998 69.753 68.868 -0.188 0.000 1.005 71 T HN 0.436 nan 8.240 nan 0.000 0.475 72 P HA 0.269 nan 4.420 nan 0.000 0.271 72 P C -0.101 177.217 177.300 0.031 0.000 1.218 72 P CA -0.131 62.837 63.100 -0.220 0.000 0.780 72 P CB 0.729 32.347 31.700 -0.136 0.000 0.901 73 T N -2.485 112.184 114.554 0.192 0.000 2.804 73 T HA 0.305 4.655 4.350 0.001 0.000 0.290 73 T C 0.971 175.762 174.700 0.152 0.000 1.099 73 T CA -0.661 61.518 62.100 0.131 0.000 1.011 73 T CB 1.316 70.249 68.868 0.108 0.000 1.291 73 T HN 0.284 nan 8.240 nan 0.000 0.523 74 E N 0.266 120.523 120.200 0.096 0.000 2.072 74 E HA -0.069 4.282 4.350 0.001 0.000 0.191 74 E C 1.859 178.508 176.600 0.082 0.000 0.985 74 E CA 1.041 57.487 56.400 0.077 0.000 0.801 74 E CB 0.010 29.738 29.700 0.047 0.000 0.750 74 E HN 0.535 nan 8.360 nan 0.000 0.452 75 K N 0.412 120.858 120.400 0.076 0.000 2.168 75 K HA 0.013 4.334 4.320 0.001 0.000 0.201 75 K C 0.284 176.922 176.600 0.063 0.000 1.049 75 K CA 0.085 56.406 56.287 0.057 0.000 0.974 75 K CB 0.213 32.734 32.500 0.035 0.000 0.792 75 K HN 0.004 nan 8.250 nan 0.000 0.463 76 D N 2.640 123.090 120.400 0.083 0.000 2.533 76 D HA -0.043 4.598 4.640 0.001 0.000 0.236 76 D C -0.402 175.924 176.300 0.043 0.000 1.137 76 D CA 0.882 54.893 54.000 0.020 0.000 0.867 76 D CB 0.635 41.464 40.800 0.048 0.000 1.170 76 D HN 0.092 nan 8.370 nan 0.000 0.474 77 E N 1.403 121.539 120.200 -0.106 0.000 2.166 77 E HA 0.268 4.619 4.350 0.001 0.000 0.275 77 E C -0.938 175.557 176.600 -0.175 0.000 0.941 77 E CA -0.621 55.776 56.400 -0.004 0.000 0.784 77 E CB 0.911 30.610 29.700 -0.001 0.000 1.115 77 E HN 0.317 nan 8.360 nan 0.000 0.399 78 Y N 0.891 121.360 120.300 0.281 0.000 2.468 78 Y HA 0.699 5.250 4.550 0.001 0.000 0.342 78 Y C 0.173 176.178 175.900 0.174 0.000 1.021 78 Y CA -0.605 57.610 58.100 0.191 0.000 1.079 78 Y CB 2.216 40.745 38.460 0.115 0.000 1.226 78 Y HN 0.553 nan 8.280 nan 0.000 0.460 79 A N 0.607 123.562 122.820 0.225 0.000 2.602 79 A HA 0.686 5.006 4.320 0.001 0.000 0.290 79 A C -1.875 175.754 177.584 0.074 0.000 1.114 79 A CA -0.738 51.387 52.037 0.146 0.000 0.683 79 A CB 1.168 20.224 19.000 0.092 0.000 1.281 79 A HN 0.822 nan 8.150 nan 0.000 0.416 80 c N 0.753 119.383 118.600 0.051 0.000 2.369 80 c HA 0.819 5.389 4.570 0.001 0.000 0.322 80 c C -0.030 174.047 174.090 -0.023 0.000 1.258 80 c CA -0.477 55.851 56.329 -0.003 0.000 1.487 80 c CB 0.329 42.840 42.510 0.001 0.000 2.165 80 c HN 0.883 nan 8.230 nan 0.000 0.483 81 R N 4.815 125.279 120.500 -0.060 0.000 2.343 81 R HA 0.750 5.090 4.340 0.001 0.000 0.320 81 R C -1.638 174.592 176.300 -0.115 0.000 0.956 81 R CA -0.302 55.758 56.100 -0.067 0.000 0.836 81 R CB 1.217 31.484 30.300 -0.055 0.000 1.151 81 R HN 0.656 nan 8.270 nan 0.000 0.450 82 V N 4.621 124.473 119.914 -0.103 0.000 2.487 82 V HA 0.387 4.508 4.120 0.001 0.000 0.298 82 V C -0.431 175.602 176.094 -0.100 0.000 1.028 82 V CA -0.842 61.374 62.300 -0.140 0.000 0.860 82 V CB 1.750 33.487 31.823 -0.144 0.000 0.991 82 V HN 0.852 nan 8.190 nan 0.000 0.427 83 N N 2.212 120.846 118.700 -0.109 0.000 2.269 83 N HA 0.558 5.298 4.740 0.001 0.000 0.304 83 N C -1.506 173.988 175.510 -0.026 0.000 1.072 83 N CA -0.575 52.439 53.050 -0.060 0.000 0.802 83 N CB 1.577 40.028 38.487 -0.061 0.000 1.348 83 N HN 0.888 nan 8.380 nan 0.000 0.484 84 H N 1.880 120.882 119.070 -0.114 0.000 3.017 84 H HA 0.110 4.666 4.556 0.001 0.000 0.346 84 H C 0.013 175.313 175.328 -0.047 0.000 1.286 84 H CA -0.560 55.425 56.048 -0.106 0.000 1.120 84 H CB 1.983 31.669 29.762 -0.126 0.000 1.860 84 H HN 0.358 nan 8.280 nan 0.000 0.542 85 V N 2.424 122.018 119.914 -0.534 0.000 2.568 85 V HA -0.213 3.907 4.120 0.001 0.000 0.253 85 V C 2.152 178.193 176.094 -0.089 0.000 1.072 85 V CA 2.961 65.091 62.300 -0.283 0.000 1.084 85 V CB -0.638 30.996 31.823 -0.315 0.000 0.676 85 V HN 0.912 nan 8.190 nan 0.000 0.469 86 T N -2.010 112.578 114.554 0.057 0.000 3.072 86 T HA 0.111 4.462 4.350 0.001 0.000 0.266 86 T C 0.618 175.380 174.700 0.104 0.000 1.127 86 T CA 0.331 62.527 62.100 0.159 0.000 1.107 86 T CB -0.385 68.669 68.868 0.310 0.000 0.910 86 T HN 0.365 nan 8.240 nan 0.000 0.513 87 L N 1.709 122.981 121.223 0.082 0.000 2.295 87 L HA 0.395 4.736 4.340 0.001 0.000 0.285 87 L C 1.275 178.156 176.870 0.018 0.000 1.035 87 L CA -0.764 54.104 54.840 0.047 0.000 0.806 87 L CB 1.696 43.780 42.059 0.041 0.000 1.214 87 L HN 0.055 nan 8.230 nan 0.000 0.426 88 S N 1.328 117.037 115.700 0.014 0.000 2.368 88 S HA -0.071 4.400 4.470 0.001 0.000 0.225 88 S C 0.583 175.182 174.600 -0.002 0.000 1.030 88 S CA 1.027 59.230 58.200 0.005 0.000 0.999 88 S CB -0.046 63.158 63.200 0.006 0.000 0.844 88 S HN 0.592 nan 8.310 nan 0.000 0.459 89 Q N -0.184 119.615 119.800 -0.001 0.000 2.456 89 Q HA 0.469 4.810 4.340 0.001 0.000 0.283 89 Q C -3.051 172.943 176.000 -0.009 0.000 1.084 89 Q CA -2.312 53.487 55.803 -0.007 0.000 0.801 89 Q CB 1.030 29.765 28.738 -0.005 0.000 1.434 89 Q HN 0.025 nan 8.270 nan 0.000 0.419 90 P HA 0.073 nan 4.420 nan 0.000 0.267 90 P C -0.747 176.543 177.300 -0.017 0.000 1.200 90 P CA 0.080 63.165 63.100 -0.025 0.000 0.772 90 P CB 0.583 32.263 31.700 -0.034 0.000 0.855 91 K N 3.279 123.667 120.400 -0.021 0.000 2.240 91 K HA 0.363 4.684 4.320 0.001 0.000 0.271 91 K C -0.629 175.965 176.600 -0.011 0.000 1.018 91 K CA -0.502 55.778 56.287 -0.010 0.000 0.874 91 K CB 0.465 32.961 32.500 -0.008 0.000 1.098 91 K HN 0.369 nan 8.250 nan 0.000 0.458 92 I N 5.072 125.643 120.570 0.002 0.000 2.336 92 I HA 0.245 4.415 4.170 0.001 0.000 0.292 92 I C -0.373 175.761 176.117 0.029 0.000 0.991 92 I CA -0.884 60.422 61.300 0.010 0.000 1.227 92 I CB 1.479 39.487 38.000 0.012 0.000 1.366 92 I HN 0.300 nan 8.210 nan 0.000 0.466 93 V N 7.011 126.951 119.914 0.043 0.000 2.444 93 V HA 0.307 4.427 4.120 0.001 0.000 0.294 93 V C 0.227 176.383 176.094 0.103 0.000 1.022 93 V CA -0.990 61.353 62.300 0.071 0.000 0.850 93 V CB 1.940 33.811 31.823 0.081 0.000 0.992 93 V HN 0.651 nan 8.190 nan 0.000 0.426 94 K N 3.031 123.497 120.400 0.110 0.000 2.237 94 K HA 0.204 4.524 4.320 0.001 0.000 0.270 94 K C -0.482 176.258 176.600 0.234 0.000 1.015 94 K CA -0.464 55.915 56.287 0.153 0.000 0.949 94 K CB 1.143 33.707 32.500 0.107 0.000 0.976 94 K HN 0.665 nan 8.250 nan 0.000 0.472 95 W N 3.750 125.111 121.300 0.102 0.000 2.308 95 W HA 0.010 4.671 4.660 0.002 0.000 0.324 95 W C -0.468 176.127 176.519 0.127 0.000 1.387 95 W CA 0.175 57.591 57.345 0.120 0.000 1.250 95 W CB 0.353 29.893 29.460 0.134 0.000 1.257 95 W HN 0.431 nan 8.180 nan 0.000 0.554 96 D N 5.724 125.930 120.400 -0.322 0.000 2.549 96 D HA 0.158 4.799 4.640 0.001 0.000 0.251 96 D C 1.160 177.096 176.300 -0.606 0.000 1.153 96 D CA -0.626 53.119 54.000 -0.426 0.000 0.861 96 D CB 1.183 41.899 40.800 -0.141 0.000 1.207 96 D HN 0.653 nan 8.370 nan 0.000 0.543 97 R N 1.995 121.994 120.500 -0.834 0.000 2.328 97 R HA 0.001 4.341 4.340 0.001 0.000 0.207 97 R C -0.372 175.845 176.300 -0.137 0.000 1.056 97 R CA 0.718 56.501 56.100 -0.527 0.000 1.016 97 R CB 0.099 30.098 30.300 -0.503 0.000 0.872 97 R HN 0.130 nan 8.270 nan 0.000 0.471 98 D N 0.102 120.425 120.400 -0.128 0.000 2.388 98 D HA 0.181 4.822 4.640 0.001 0.000 0.221 98 D C 0.154 176.448 176.300 -0.010 0.000 1.133 98 D CA 0.318 54.292 54.000 -0.043 0.000 0.831 98 D CB 0.418 41.189 40.800 -0.047 0.000 0.962 98 D HN 0.166 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.628 32.600 0.046 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411