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 1de4_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 0.000 176.107 176.117 -0.016 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 2 Q N 6.056 125.899 119.800 0.071 0.000 2.417 2 Q HA 0.601 4.941 4.340 0.000 0.000 0.241 2 Q C -0.695 175.413 176.000 0.179 0.000 1.008 2 Q CA -0.397 55.507 55.803 0.169 0.000 0.901 2 Q CB 1.046 29.863 28.738 0.133 0.000 1.259 2 Q HN 0.495 nan 8.270 nan 0.000 0.489 3 R N 0.311 120.990 120.500 0.298 0.000 2.564 3 R HA 0.290 4.630 4.340 0.000 0.000 0.284 3 R C -0.959 175.562 176.300 0.368 0.000 1.031 3 R CA -0.518 55.742 56.100 0.267 0.000 0.904 3 R CB 2.107 32.540 30.300 0.222 0.000 1.199 3 R HN 0.488 nan 8.270 nan 0.000 0.443 4 T N 3.462 118.180 114.554 0.273 0.000 2.897 4 T HA 0.330 4.680 4.350 0.000 0.000 0.294 4 T C -2.004 172.808 174.700 0.187 0.000 1.004 4 T CA -1.709 60.555 62.100 0.273 0.000 1.106 4 T CB 0.738 69.717 68.868 0.184 0.000 0.949 4 T HN 0.319 nan 8.240 nan 0.000 0.520 5 P HA 0.202 nan 4.420 nan 0.000 0.272 5 P C -1.157 176.162 177.300 0.032 0.000 1.240 5 P CA -0.351 62.757 63.100 0.014 0.000 0.791 5 P CB 0.528 32.032 31.700 -0.327 0.000 0.978 6 K N 1.985 122.406 120.400 0.035 0.000 2.521 6 K HA 0.377 4.697 4.320 0.000 0.000 0.248 6 K C -0.837 175.769 176.600 0.010 0.000 0.978 6 K CA -0.760 55.549 56.287 0.036 0.000 0.947 6 K CB -0.029 32.508 32.500 0.062 0.000 1.165 6 K HN 0.202 nan 8.250 nan 0.000 0.445 7 I N 3.420 124.000 120.570 0.016 0.000 2.441 7 I HA 0.143 4.313 4.170 0.000 0.000 0.287 7 I C -0.086 176.097 176.117 0.110 0.000 1.049 7 I CA 0.221 61.543 61.300 0.036 0.000 1.381 7 I CB 1.376 39.386 38.000 0.017 0.000 1.409 7 I HN 0.515 nan 8.210 nan 0.000 0.523 8 Q N 5.331 125.244 119.800 0.190 0.000 2.337 8 Q HA 0.518 4.858 4.340 0.000 0.000 0.260 8 Q C -1.093 175.156 176.000 0.414 0.000 0.982 8 Q CA -0.744 55.226 55.803 0.278 0.000 0.734 8 Q CB 2.484 31.398 28.738 0.294 0.000 1.272 8 Q HN 0.630 nan 8.270 nan 0.000 0.461 9 V N 0.601 120.728 119.914 0.355 0.000 2.539 9 V HA 0.830 4.950 4.120 0.000 0.000 0.292 9 V C -0.726 175.670 176.094 0.503 0.000 1.045 9 V CA -0.274 62.212 62.300 0.310 0.000 0.945 9 V CB 0.204 32.172 31.823 0.241 0.000 0.993 9 V HN 0.740 nan 8.190 nan 0.000 0.464 10 Y N 1.073 121.387 120.300 0.023 0.000 2.895 10 Y HA 0.821 5.371 4.550 0.000 0.000 0.339 10 Y C -0.471 175.314 175.900 -0.191 0.000 1.363 10 Y CA -0.789 57.347 58.100 0.059 0.000 1.085 10 Y CB 0.462 38.992 38.460 0.118 0.000 1.500 10 Y HN 0.904 nan 8.280 nan 0.000 0.442 11 S N -0.079 115.665 115.700 0.073 0.000 2.607 11 S HA 0.541 5.011 4.470 0.000 0.000 0.303 11 S C 0.487 175.114 174.600 0.046 0.000 1.086 11 S CA -0.492 57.668 58.200 -0.068 0.000 0.995 11 S CB 2.575 65.840 63.200 0.109 0.000 1.084 11 S HN 1.045 nan 8.310 nan 0.000 0.507 12 R N 0.752 121.214 120.500 -0.064 0.000 2.066 12 R HA 0.040 4.380 4.340 0.000 0.000 0.232 12 R C -0.016 176.181 176.300 -0.172 0.000 1.131 12 R CA 1.286 57.264 56.100 -0.204 0.000 0.955 12 R CB -0.289 29.757 30.300 -0.423 0.000 0.851 12 R HN 0.863 nan 8.270 nan 0.000 0.432 13 H N -0.792 118.370 119.070 0.154 0.000 2.679 13 H HA 0.375 4.931 4.556 0.000 0.000 0.367 13 H C -2.437 172.994 175.328 0.171 0.000 1.162 13 H CA -2.957 53.174 56.048 0.138 0.000 1.181 13 H CB 1.705 31.538 29.762 0.117 0.000 1.693 13 H HN 0.020 nan 8.280 nan 0.000 0.538 14 P HA -0.045 nan 4.420 nan 0.000 0.258 14 P C -0.650 176.802 177.300 0.253 0.000 1.172 14 P CA 0.189 63.433 63.100 0.241 0.000 0.762 14 P CB 0.172 31.971 31.700 0.165 0.000 0.764 15 A N 3.955 126.978 122.820 0.339 0.000 2.580 15 A HA 0.005 4.325 4.320 0.000 0.000 0.244 15 A C 0.545 178.250 177.584 0.202 0.000 1.045 15 A CA 0.618 52.876 52.037 0.369 0.000 0.761 15 A CB -0.520 18.814 19.000 0.556 0.000 0.962 15 A HN 0.635 nan 8.150 nan 0.000 0.512 16 E N 3.568 123.853 120.200 0.141 0.000 2.874 16 E HA 0.076 4.426 4.350 0.000 0.000 0.320 16 E C -0.832 175.790 176.600 0.036 0.000 1.141 16 E CA -0.675 55.771 56.400 0.077 0.000 0.774 16 E CB 0.087 29.824 29.700 0.062 0.000 1.542 16 E HN 0.841 nan 8.360 nan 0.000 0.380 17 N N 1.720 120.445 118.700 0.042 0.000 1.903 17 N HA -0.203 4.537 4.740 0.000 0.000 0.309 17 N C 1.062 176.566 175.510 -0.011 0.000 1.241 17 N CA 2.324 55.383 53.050 0.016 0.000 0.802 17 N CB 0.596 39.099 38.487 0.026 0.000 1.026 17 N HN 0.944 nan 8.380 nan 0.000 0.492 18 G N 0.984 109.763 108.800 -0.035 0.000 2.320 18 G HA2 -0.318 3.642 3.960 0.000 0.000 0.242 18 G HA3 -0.318 3.642 3.960 0.000 0.000 0.242 18 G C -0.142 174.725 174.900 -0.055 0.000 1.033 18 G CA 0.451 45.528 45.100 -0.037 0.000 0.620 18 G HN 0.536 nan 8.290 nan 0.000 0.517 19 K N 1.507 121.870 120.400 -0.061 0.000 2.262 19 K HA 0.635 4.955 4.320 0.000 0.000 0.282 19 K C 0.308 176.836 176.600 -0.121 0.000 1.066 19 K CA 0.039 56.290 56.287 -0.059 0.000 0.901 19 K CB 1.709 34.198 32.500 -0.019 0.000 1.089 19 K HN 0.181 nan 8.250 nan 0.000 0.476 20 S N 2.811 118.441 115.700 -0.116 0.000 2.509 20 S HA 0.020 4.490 4.470 0.000 0.000 0.287 20 S C 0.078 174.599 174.600 -0.131 0.000 1.248 20 S CA -0.017 58.077 58.200 -0.176 0.000 1.089 20 S CB -0.307 62.816 63.200 -0.128 0.000 0.900 20 S HN 0.715 nan 8.310 nan 0.000 0.496 21 N N 2.793 121.367 118.700 -0.209 0.000 3.357 21 N HA 0.612 5.352 4.740 0.000 0.000 0.359 21 N C -1.568 173.956 175.510 0.023 0.000 1.477 21 N CA -0.769 52.297 53.050 0.027 0.000 0.645 21 N CB 0.547 39.089 38.487 0.091 0.000 1.703 21 N HN 0.486 nan 8.380 nan 0.000 0.597 22 F N 0.943 121.052 119.950 0.265 0.000 2.588 22 F HA 0.407 4.934 4.527 0.000 0.000 0.318 22 F C -1.077 174.458 175.800 -0.442 0.000 1.155 22 F CA -0.605 57.384 58.000 -0.018 0.000 0.967 22 F CB 1.650 40.583 39.000 -0.111 0.000 1.236 22 F HN 0.206 nan 8.300 nan 0.000 0.455 23 L N 5.884 126.649 121.223 -0.763 0.000 2.262 23 L HA 0.550 4.890 4.340 0.000 0.000 0.288 23 L C -0.899 175.638 176.870 -0.554 0.000 1.035 23 L CA -0.176 54.019 54.840 -1.075 0.000 0.820 23 L CB 0.147 41.209 42.059 -1.662 0.000 1.204 23 L HN 0.429 nan 8.230 nan 0.000 0.424 24 N N 3.886 122.221 118.700 -0.608 0.000 2.430 24 N HA 0.476 5.216 4.740 0.000 0.000 0.298 24 N C -1.288 174.001 175.510 -0.369 0.000 1.130 24 N CA -0.398 52.341 53.050 -0.519 0.000 0.894 24 N CB 1.922 39.804 38.487 -1.010 0.000 1.209 24 N HN 0.609 nan 8.380 nan 0.000 0.503 25 c N 2.482 121.037 118.600 -0.076 0.000 2.432 25 c HA 0.453 5.023 4.570 0.000 0.000 0.334 25 c C -1.484 172.764 174.090 0.264 0.000 1.155 25 c CA -0.749 55.626 56.329 0.075 0.000 1.335 25 c CB -0.997 41.518 42.510 0.009 0.000 1.964 25 c HN 0.740 nan 8.230 nan 0.000 0.444 26 Y N 7.368 127.790 120.300 0.204 0.000 2.555 26 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 26 Y C -0.098 175.926 175.900 0.207 0.000 0.984 26 Y CA -0.759 57.490 58.100 0.248 0.000 1.298 26 Y CB 0.990 39.645 38.460 0.324 0.000 1.094 26 Y HN 0.739 nan 8.280 nan 0.000 0.500 27 V N 3.203 123.031 119.914 -0.144 0.000 2.649 27 V HA 0.875 4.995 4.120 0.000 0.000 0.292 27 V C -0.140 175.823 176.094 -0.218 0.000 1.055 27 V CA 0.248 62.416 62.300 -0.220 0.000 1.023 27 V CB 0.691 32.307 31.823 -0.344 0.000 0.992 27 V HN 0.854 nan 8.190 nan 0.000 0.480 28 S N 1.524 117.213 115.700 -0.018 0.000 2.625 28 S HA 0.790 5.260 4.470 0.000 0.000 0.271 28 S C 0.701 175.491 174.600 0.315 0.000 1.161 28 S CA 0.076 58.376 58.200 0.166 0.000 0.820 28 S CB 1.085 64.192 63.200 -0.156 0.000 1.137 28 S HN 2.572 nan 8.310 nan 0.000 0.470 29 G N 0.271 109.207 108.800 0.227 0.000 2.196 29 G HA2 -0.252 3.708 3.960 0.000 0.000 0.268 29 G HA3 -0.252 3.708 3.960 0.000 0.000 0.268 29 G C -0.055 174.968 174.900 0.204 0.000 0.975 29 G CA 0.858 46.056 45.100 0.163 0.000 0.648 29 G HN 1.702 nan 8.290 nan 0.000 0.538 30 F N -0.793 119.203 119.950 0.078 0.000 2.382 30 F HA 0.816 5.343 4.527 0.000 0.000 0.331 30 F C 0.925 176.870 175.800 0.241 0.000 1.121 30 F CA -1.115 56.920 58.000 0.059 0.000 1.183 30 F CB 0.340 39.191 39.000 -0.248 0.000 1.207 30 F HN 0.074 nan 8.300 nan 0.000 0.555 31 H N 1.196 120.438 119.070 0.285 0.000 2.396 31 H HA 0.353 4.909 4.556 0.000 0.000 0.330 31 H C -2.254 173.349 175.328 0.458 0.000 1.271 31 H CA -0.268 55.924 56.048 0.240 0.000 1.927 31 H CB -0.891 28.973 29.762 0.171 0.000 1.537 31 H HN 0.403 nan 8.280 nan 0.000 0.627 32 P HA -0.101 nan 4.420 nan 0.000 0.235 32 P C 0.543 177.959 177.300 0.195 0.000 1.068 32 P CA 1.074 64.204 63.100 0.049 0.000 0.934 32 P CB -0.127 31.661 31.700 0.146 0.000 0.863 33 S N 1.680 117.281 115.700 -0.164 0.000 2.428 33 S HA -0.258 4.212 4.470 0.000 0.000 0.240 33 S C 0.957 175.567 174.600 0.016 0.000 1.036 33 S CA 0.941 58.867 58.200 -0.456 0.000 1.009 33 S CB -0.764 61.607 63.200 -1.381 0.000 0.803 33 S HN 0.424 nan 8.310 nan 0.000 0.486 34 D N 1.533 121.960 120.400 0.046 0.000 2.368 34 D HA 0.252 4.892 4.640 0.000 0.000 0.268 34 D C -0.502 175.925 176.300 0.212 0.000 1.298 34 D CA 0.453 54.508 54.000 0.091 0.000 0.938 34 D CB -0.015 40.817 40.800 0.053 0.000 1.101 34 D HN 0.526 nan 8.370 nan 0.000 0.509 35 I N 2.188 122.843 120.570 0.142 0.000 2.841 35 I HA 0.234 4.404 4.170 0.000 0.000 0.298 35 I C -1.520 174.605 176.117 0.013 0.000 1.304 35 I CA -0.773 60.568 61.300 0.068 0.000 1.019 35 I CB 2.205 40.100 38.000 -0.175 0.000 1.282 35 I HN 0.289 nan 8.210 nan 0.000 0.432 36 E N 6.349 126.527 120.200 -0.037 0.000 2.238 36 E HA 0.728 5.078 4.350 0.000 0.000 0.267 36 E C -1.944 174.548 176.600 -0.181 0.000 0.887 36 E CA -0.746 55.617 56.400 -0.062 0.000 0.769 36 E CB 2.679 32.355 29.700 -0.038 0.000 1.187 36 E HN 0.305 nan 8.360 nan 0.000 0.416 37 V N 2.239 121.960 119.914 -0.322 0.000 2.760 37 V HA 0.416 4.536 4.120 0.000 0.000 0.309 37 V C -1.074 174.695 176.094 -0.542 0.000 1.077 37 V CA -0.852 61.118 62.300 -0.550 0.000 0.910 37 V CB 2.079 33.298 31.823 -1.007 0.000 1.008 37 V HN 0.796 nan 8.190 nan 0.000 0.424 38 D N 3.194 123.384 120.400 -0.349 0.000 2.738 38 D HA 0.537 5.177 4.640 0.000 0.000 0.237 38 D C -0.984 175.215 176.300 -0.168 0.000 1.123 38 D CA -0.329 53.538 54.000 -0.222 0.000 0.856 38 D CB 2.947 43.672 40.800 -0.126 0.000 1.552 38 D HN 0.299 nan 8.370 nan 0.000 0.480 39 L N 2.355 123.508 121.223 -0.116 0.000 2.272 39 L HA 0.358 4.698 4.340 0.000 0.000 0.289 39 L C -0.680 176.184 176.870 -0.010 0.000 1.032 39 L CA -0.772 54.025 54.840 -0.072 0.000 0.810 39 L CB 0.835 42.841 42.059 -0.088 0.000 1.205 39 L HN 0.082 nan 8.230 nan 0.000 0.422 40 L N 4.329 125.570 121.223 0.031 0.000 2.334 40 L HA 0.448 4.788 4.340 0.000 0.000 0.275 40 L C -0.014 176.947 176.870 0.151 0.000 1.036 40 L CA -0.117 54.761 54.840 0.064 0.000 0.807 40 L CB 1.352 43.432 42.059 0.035 0.000 1.231 40 L HN 0.416 nan 8.230 nan 0.000 0.438 41 K N 2.758 123.222 120.400 0.107 0.000 2.559 41 K HA 0.346 4.666 4.320 0.000 0.000 0.249 41 K C -0.445 176.120 176.600 -0.058 0.000 0.958 41 K CA -0.337 55.974 56.287 0.039 0.000 0.901 41 K CB 0.338 32.948 32.500 0.183 0.000 1.124 41 K HN 0.616 nan 8.250 nan 0.000 0.437 42 N N 2.944 121.571 118.700 -0.122 0.000 2.741 42 N HA -0.195 4.545 4.740 0.000 0.000 0.250 42 N C 0.408 175.898 175.510 -0.033 0.000 1.115 42 N CA 1.484 54.486 53.050 -0.081 0.000 0.724 42 N CB -1.165 37.275 38.487 -0.078 0.000 1.090 42 N HN 1.090 nan 8.380 nan 0.000 0.558 43 G N -1.250 107.541 108.800 -0.015 0.000 2.157 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 43 G C -0.398 174.502 174.900 -0.000 0.000 0.982 43 G CA 0.392 45.490 45.100 -0.004 0.000 0.650 43 G HN 0.373 nan 8.290 nan 0.000 0.527 44 E N 0.298 120.501 120.200 0.005 0.000 2.199 44 E HA 0.429 4.779 4.350 0.000 0.000 0.269 44 E C 0.630 177.239 176.600 0.015 0.000 0.899 44 E CA -0.925 55.479 56.400 0.007 0.000 0.772 44 E CB 1.185 30.890 29.700 0.009 0.000 1.155 44 E HN 0.689 nan 8.360 nan 0.000 0.408 45 R N 2.353 122.855 120.500 0.002 0.000 2.401 45 R HA 0.323 4.663 4.340 0.000 0.000 0.299 45 R C 0.062 176.364 176.300 0.003 0.000 1.064 45 R CA -0.132 55.965 56.100 -0.005 0.000 1.000 45 R CB -0.038 30.250 30.300 -0.020 0.000 0.973 45 R HN 0.354 nan 8.270 nan 0.000 0.438 46 I N 2.512 123.086 120.570 0.007 0.000 2.472 46 I HA 0.140 4.310 4.170 0.000 0.000 0.290 46 I C 0.514 176.625 176.117 -0.010 0.000 1.016 46 I CA -0.544 60.762 61.300 0.011 0.000 1.348 46 I CB 1.287 39.298 38.000 0.018 0.000 1.417 46 I HN 0.681 nan 8.210 nan 0.000 0.521 47 E N 2.892 123.087 120.200 -0.008 0.000 3.099 47 E HA 0.415 4.765 4.350 0.000 0.000 0.259 47 E C 0.367 176.951 176.600 -0.027 0.000 1.274 47 E CA 0.079 56.468 56.400 -0.019 0.000 1.111 47 E CB 0.276 29.967 29.700 -0.014 0.000 1.327 47 E HN 0.454 nan 8.360 nan 0.000 0.652 48 K N -1.109 119.272 120.400 -0.032 0.000 3.071 48 K HA -0.128 4.192 4.320 0.000 0.000 0.262 48 K C -0.266 176.299 176.600 -0.058 0.000 0.977 48 K CA 1.133 57.397 56.287 -0.038 0.000 0.721 48 K CB -2.849 29.637 32.500 -0.023 0.000 1.293 48 K HN 0.192 nan 8.250 nan 0.000 0.475 49 V N 0.023 119.891 119.914 -0.076 0.000 2.716 49 V HA 0.635 4.755 4.120 0.000 0.000 0.304 49 V C 0.634 176.614 176.094 -0.190 0.000 1.053 49 V CA -0.926 61.311 62.300 -0.105 0.000 0.984 49 V CB 1.822 33.618 31.823 -0.044 0.000 1.021 49 V HN 0.649 nan 8.190 nan 0.000 0.467 50 E N 1.354 121.351 120.200 -0.338 0.000 2.336 50 E HA 0.671 5.021 4.350 0.000 0.000 0.267 50 E C -1.322 174.949 176.600 -0.549 0.000 0.906 50 E CA -0.770 55.332 56.400 -0.495 0.000 0.781 50 E CB 2.715 31.949 29.700 -0.776 0.000 1.261 50 E HN 1.018 nan 8.360 nan 0.000 0.436 51 H N -2.135 116.613 119.070 -0.538 0.000 3.046 51 H HA 0.477 5.033 4.556 0.000 0.000 0.361 51 H C -0.676 174.575 175.328 -0.128 0.000 1.235 51 H CA -1.068 54.705 56.048 -0.458 0.000 1.146 51 H CB 1.360 30.466 29.762 -1.094 0.000 1.859 51 H HN 0.531 nan 8.280 nan 0.000 0.548 52 S N 1.101 116.785 115.700 -0.027 0.000 2.598 52 S HA 0.144 4.614 4.470 0.000 0.000 0.267 52 S C -0.206 174.232 174.600 -0.271 0.000 1.189 52 S CA -0.797 57.368 58.200 -0.058 0.000 1.010 52 S CB 0.585 63.827 63.200 0.071 0.000 1.084 52 S HN 0.683 nan 8.310 nan 0.000 0.541 53 D N 1.061 121.374 120.400 -0.144 0.000 2.225 53 D HA 0.316 4.956 4.640 0.000 0.000 0.248 53 D C -0.081 176.153 176.300 -0.109 0.000 1.096 53 D CA -0.377 53.526 54.000 -0.162 0.000 0.863 53 D CB 1.179 41.916 40.800 -0.104 0.000 1.156 53 D HN 0.442 nan 8.370 nan 0.000 0.450 54 L N 2.214 123.366 121.223 -0.118 0.000 2.514 54 L HA 0.164 4.504 4.340 0.000 0.000 0.280 54 L C 0.103 176.894 176.870 -0.132 0.000 1.223 54 L CA 0.984 55.777 54.840 -0.078 0.000 0.864 54 L CB 0.525 42.537 42.059 -0.077 0.000 1.118 54 L HN 0.326 nan 8.230 nan 0.000 0.494 55 S N 3.064 118.602 115.700 -0.270 0.000 2.727 55 S HA 0.854 5.324 4.470 0.000 0.000 0.278 55 S C -1.330 172.989 174.600 -0.468 0.000 1.186 55 S CA -0.187 57.753 58.200 -0.434 0.000 0.836 55 S CB 0.668 63.518 63.200 -0.584 0.000 1.186 55 S HN 0.781 nan 8.310 nan 0.000 0.499 56 F N -0.477 119.245 119.950 -0.379 0.000 2.662 56 F HA 0.877 5.404 4.527 0.000 0.000 0.312 56 F C -0.446 175.332 175.800 -0.037 0.000 1.113 56 F CA -0.868 56.963 58.000 -0.281 0.000 0.951 56 F CB 0.929 39.679 39.000 -0.416 0.000 1.344 56 F HN 0.410 nan 8.300 nan 0.000 0.462 57 S N 0.364 116.240 115.700 0.294 0.000 2.745 57 S HA 0.367 4.837 4.470 0.000 0.000 0.292 57 S C 0.768 175.346 174.600 -0.037 0.000 1.133 57 S CA -0.972 57.321 58.200 0.155 0.000 0.998 57 S CB 1.595 64.879 63.200 0.139 0.000 1.087 57 S HN 0.715 nan 8.310 nan 0.000 0.551 58 K N 1.371 121.679 120.400 -0.154 0.000 2.107 58 K HA -0.202 4.118 4.320 0.000 0.000 0.211 58 K C 1.016 177.245 176.600 -0.618 0.000 1.049 58 K CA 1.893 57.963 56.287 -0.362 0.000 0.927 58 K CB -0.374 31.988 32.500 -0.230 0.000 0.714 58 K HN 0.691 nan 8.250 nan 0.000 0.452 59 D N -0.980 119.204 120.400 -0.360 0.000 2.323 59 D HA -0.126 4.514 4.640 0.000 0.000 0.239 59 D C -0.291 175.878 176.300 -0.219 0.000 1.129 59 D CA 0.032 53.856 54.000 -0.294 0.000 0.865 59 D CB -0.639 40.102 40.800 -0.098 0.000 0.913 59 D HN 0.437 nan 8.370 nan 0.000 0.517 60 W N 0.573 121.787 121.300 -0.144 0.000 2.902 60 W HA -0.278 4.382 4.660 0.000 0.000 0.278 60 W C 0.221 176.433 176.519 -0.511 0.000 1.066 60 W CA 0.473 57.572 57.345 -0.410 0.000 0.570 60 W CB -2.682 26.524 29.460 -0.424 0.000 2.092 60 W HN 0.166 nan 8.180 nan 0.000 1.423 61 S N 0.417 116.032 115.700 -0.141 0.000 2.548 61 S HA 0.591 5.061 4.470 0.000 0.000 0.277 61 S C -0.159 174.278 174.600 -0.271 0.000 1.315 61 S CA -0.764 57.335 58.200 -0.169 0.000 1.050 61 S CB 0.847 64.036 63.200 -0.019 0.000 0.918 61 S HN 0.053 nan 8.310 nan 0.000 0.497 62 F N 1.870 121.612 119.950 -0.347 0.000 2.378 62 F HA 0.553 5.080 4.527 0.000 0.000 0.319 62 F C 0.267 175.758 175.800 -0.516 0.000 1.155 62 F CA -0.597 57.064 58.000 -0.566 0.000 1.157 62 F CB 0.594 39.033 39.000 -0.935 0.000 1.252 62 F HN 0.760 nan 8.300 nan 0.000 0.550 63 Y N 0.654 121.021 120.300 0.111 0.000 2.482 63 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 63 Y C -2.232 173.874 175.900 0.343 0.000 1.091 63 Y CA -1.923 56.345 58.100 0.279 0.000 1.027 63 Y CB 0.867 39.411 38.460 0.140 0.000 1.306 63 Y HN 0.574 nan 8.280 nan 0.000 0.446 64 L N 4.176 125.731 121.223 0.552 0.000 2.434 64 L HA 0.811 5.151 4.340 0.000 0.000 0.260 64 L C -2.192 174.971 176.870 0.489 0.000 0.983 64 L CA -0.954 54.154 54.840 0.446 0.000 0.820 64 L CB 2.347 44.644 42.059 0.396 0.000 1.361 64 L HN 0.879 nan 8.230 nan 0.000 0.410 65 L N 3.781 125.273 121.223 0.448 0.000 2.356 65 L HA 0.634 4.974 4.340 0.000 0.000 0.277 65 L C -1.760 175.337 176.870 0.378 0.000 0.996 65 L CA -0.021 55.109 54.840 0.483 0.000 0.822 65 L CB 1.434 43.731 42.059 0.398 0.000 1.256 65 L HN 0.544 nan 8.230 nan 0.000 0.413 66 Y N 4.865 125.330 120.300 0.274 0.000 2.446 66 Y HA 0.712 5.262 4.550 0.000 0.000 0.338 66 Y C -0.868 175.162 175.900 0.216 0.000 1.055 66 Y CA -0.201 58.017 58.100 0.197 0.000 1.101 66 Y CB 1.889 40.384 38.460 0.059 0.000 1.221 66 Y HN 0.590 nan 8.280 nan 0.000 0.460 67 Y N -1.540 118.813 120.300 0.087 0.000 2.474 67 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 67 Y C -1.382 174.557 175.900 0.065 0.000 1.160 67 Y CA -1.332 56.765 58.100 -0.005 0.000 1.056 67 Y CB 0.917 39.328 38.460 -0.082 0.000 1.330 67 Y HN 0.448 nan 8.280 nan 0.000 0.447 68 T N 2.382 116.987 114.554 0.086 0.000 2.907 68 T HA 0.339 4.689 4.350 0.000 0.000 0.292 68 T C -1.247 173.441 174.700 -0.019 0.000 1.043 68 T CA -0.881 61.228 62.100 0.015 0.000 1.003 68 T CB 2.144 70.936 68.868 -0.126 0.000 1.084 68 T HN 0.770 nan 8.240 nan 0.000 0.483 69 E N 2.013 122.092 120.200 -0.202 0.000 2.289 69 E HA 0.480 4.830 4.350 0.000 0.000 0.278 69 E C -1.144 175.293 176.600 -0.271 0.000 1.032 69 E CA -0.554 55.365 56.400 -0.800 0.000 0.854 69 E CB 0.394 29.731 29.700 -0.605 0.000 1.046 69 E HN 0.460 nan 8.360 nan 0.000 0.409 70 F N 1.002 120.620 119.950 -0.553 0.000 2.668 70 F HA 0.454 4.981 4.527 0.000 0.000 0.309 70 F C -1.390 174.251 175.800 -0.266 0.000 1.117 70 F CA -1.437 56.348 58.000 -0.358 0.000 0.951 70 F CB 1.487 40.208 39.000 -0.464 0.000 1.323 70 F HN 0.172 nan 8.300 nan 0.000 0.451 71 T N 4.773 119.082 114.554 -0.408 0.000 2.809 71 T HA 0.559 4.909 4.350 0.000 0.000 0.296 71 T C -2.860 171.569 174.700 -0.452 0.000 1.015 71 T CA -1.715 60.117 62.100 -0.445 0.000 0.954 71 T CB 0.662 69.421 68.868 -0.181 0.000 0.950 71 T HN 0.639 nan 8.240 nan 0.000 0.450 72 P HA 0.334 nan 4.420 nan 0.000 0.275 72 P C -0.603 176.709 177.300 0.020 0.000 1.227 72 P CA -0.147 62.836 63.100 -0.194 0.000 0.781 72 P CB 0.992 32.590 31.700 -0.170 0.000 0.906 73 T N -1.640 112.997 114.554 0.137 0.000 2.896 73 T HA 0.301 4.651 4.350 0.000 0.000 0.297 73 T C 0.692 175.449 174.700 0.095 0.000 1.108 73 T CA -0.683 61.466 62.100 0.082 0.000 1.004 73 T CB 1.536 70.436 68.868 0.054 0.000 1.159 73 T HN 0.173 nan 8.240 nan 0.000 0.499 74 E N 0.366 120.597 120.200 0.051 0.000 2.482 74 E HA 0.059 4.409 4.350 0.000 0.000 0.196 74 E C 2.150 178.759 176.600 0.016 0.000 1.047 74 E CA 0.980 57.399 56.400 0.033 0.000 0.869 74 E CB -0.253 29.456 29.700 0.014 0.000 0.836 74 E HN 0.848 nan 8.360 nan 0.000 0.520 75 K N 1.034 121.441 120.400 0.012 0.000 2.067 75 K HA -0.019 4.301 4.320 0.000 0.000 0.203 75 K C 0.994 177.575 176.600 -0.032 0.000 1.048 75 K CA 0.829 57.112 56.287 -0.008 0.000 0.954 75 K CB -0.430 32.066 32.500 -0.006 0.000 0.737 75 K HN 0.032 nan 8.250 nan 0.000 0.444 76 D N 1.471 121.843 120.400 -0.046 0.000 2.382 76 D HA 0.171 4.811 4.640 0.000 0.000 0.245 76 D C -0.531 175.630 176.300 -0.232 0.000 1.120 76 D CA 0.069 53.967 54.000 -0.170 0.000 0.890 76 D CB 1.124 41.786 40.800 -0.230 0.000 1.201 76 D HN 0.323 nan 8.370 nan 0.000 0.433 77 E N 1.264 121.271 120.200 -0.321 0.000 2.199 77 E HA 0.341 4.691 4.350 0.000 0.000 0.269 77 E C -0.854 175.559 176.600 -0.312 0.000 0.899 77 E CA -0.687 55.602 56.400 -0.185 0.000 0.772 77 E CB 1.468 31.128 29.700 -0.066 0.000 1.155 77 E HN 0.309 nan 8.360 nan 0.000 0.408 78 Y N 0.083 120.543 120.300 0.267 0.000 2.425 78 Y HA 0.685 5.235 4.550 0.000 0.000 0.344 78 Y C 0.090 176.103 175.900 0.189 0.000 0.969 78 Y CA -0.769 57.460 58.100 0.214 0.000 1.052 78 Y CB 2.314 40.914 38.460 0.234 0.000 1.215 78 Y HN 0.603 nan 8.280 nan 0.000 0.451 79 A N 0.868 123.839 122.820 0.251 0.000 2.597 79 A HA 0.707 5.027 4.320 0.000 0.000 0.292 79 A C -1.465 176.160 177.584 0.068 0.000 1.057 79 A CA -0.801 51.330 52.037 0.156 0.000 0.674 79 A CB 0.338 19.415 19.000 0.127 0.000 1.278 79 A HN 1.103 nan 8.150 nan 0.000 0.416 80 c N 0.681 119.299 118.600 0.030 0.000 2.455 80 c HA 0.927 5.497 4.570 0.000 0.000 0.320 80 c C -0.043 174.023 174.090 -0.040 0.000 1.226 80 c CA -0.904 55.405 56.329 -0.033 0.000 1.569 80 c CB 0.886 43.349 42.510 -0.079 0.000 2.200 80 c HN 1.160 nan 8.230 nan 0.000 0.491 81 R N 1.983 122.443 120.500 -0.065 0.000 2.346 81 R HA 0.790 5.130 4.340 0.000 0.000 0.311 81 R C -1.603 174.634 176.300 -0.104 0.000 0.983 81 R CA -0.442 55.622 56.100 -0.061 0.000 0.880 81 R CB 1.139 31.412 30.300 -0.045 0.000 1.100 81 R HN 0.593 nan 8.270 nan 0.000 0.453 82 V N 3.498 123.356 119.914 -0.094 0.000 2.384 82 V HA 0.243 4.363 4.120 0.000 0.000 0.287 82 V C -0.464 175.583 176.094 -0.078 0.000 1.020 82 V CA -0.886 61.336 62.300 -0.129 0.000 0.850 82 V CB 1.430 33.158 31.823 -0.159 0.000 0.987 82 V HN 0.778 nan 8.190 nan 0.000 0.436 83 N N 3.759 122.418 118.700 -0.069 0.000 2.424 83 N HA 0.414 5.154 4.740 0.000 0.000 0.271 83 N C -1.007 174.537 175.510 0.055 0.000 0.985 83 N CA -0.197 52.847 53.050 -0.009 0.000 0.921 83 N CB 1.210 39.687 38.487 -0.016 0.000 1.149 83 N HN 0.920 nan 8.380 nan 0.000 0.492 84 H N 0.829 119.872 119.070 -0.045 0.000 2.908 84 H HA 0.221 4.777 4.556 0.000 0.000 0.350 84 H C 1.008 176.343 175.328 0.012 0.000 1.217 84 H CA -0.701 55.337 56.048 -0.017 0.000 1.168 84 H CB 1.916 31.673 29.762 -0.008 0.000 1.891 84 H HN 0.218 nan 8.280 nan 0.000 0.566 85 V N -0.700 118.944 119.914 -0.449 0.000 2.719 85 V HA -0.099 4.021 4.120 0.000 0.000 0.252 85 V C 1.813 177.790 176.094 -0.195 0.000 1.065 85 V CA 1.835 63.961 62.300 -0.289 0.000 1.086 85 V CB -1.083 30.556 31.823 -0.305 0.000 0.700 85 V HN 0.826 nan 8.190 nan 0.000 0.467 86 T N -0.966 113.457 114.554 -0.218 0.000 3.215 86 T HA 0.297 4.647 4.350 0.000 0.000 0.254 86 T C 0.400 175.134 174.700 0.056 0.000 1.149 86 T CA 0.268 62.372 62.100 0.005 0.000 1.042 86 T CB -0.826 68.138 68.868 0.159 0.000 0.966 86 T HN 0.486 nan 8.240 nan 0.000 0.534 87 L N 0.597 121.847 121.223 0.045 0.000 2.365 87 L HA 0.466 4.806 4.340 0.000 0.000 0.273 87 L C 0.988 177.870 176.870 0.020 0.000 1.000 87 L CA -0.946 53.922 54.840 0.046 0.000 0.819 87 L CB 2.131 44.227 42.059 0.062 0.000 1.284 87 L HN -0.033 nan 8.230 nan 0.000 0.418 88 S N 0.910 116.621 115.700 0.018 0.000 2.335 88 S HA -0.071 4.399 4.470 0.000 0.000 0.216 88 S C 0.364 174.968 174.600 0.008 0.000 1.032 88 S CA 0.971 59.177 58.200 0.010 0.000 1.000 88 S CB -0.048 63.158 63.200 0.010 0.000 0.928 88 S HN 0.571 nan 8.310 nan 0.000 0.434 89 Q N 0.907 120.712 119.800 0.010 0.000 2.301 89 Q HA 0.401 4.741 4.340 0.000 0.000 0.267 89 Q C -2.768 173.236 176.000 0.006 0.000 1.035 89 Q CA -2.315 53.491 55.803 0.006 0.000 0.856 89 Q CB 0.598 29.339 28.738 0.005 0.000 1.337 89 Q HN 0.093 nan 8.270 nan 0.000 0.450 90 P HA -0.091 nan 4.420 nan 0.000 0.257 90 P C -0.699 176.598 177.300 -0.006 0.000 1.227 90 P CA 0.140 63.236 63.100 -0.007 0.000 0.981 90 P CB 0.099 31.789 31.700 -0.017 0.000 1.044 91 K N 4.556 124.955 120.400 -0.001 0.000 2.472 91 K HA 0.090 4.410 4.320 0.000 0.000 0.280 91 K C -0.112 176.487 176.600 -0.003 0.000 1.028 91 K CA 0.022 56.311 56.287 0.003 0.000 1.045 91 K CB 0.048 32.554 32.500 0.010 0.000 0.902 91 K HN 0.414 nan 8.250 nan 0.000 0.478 92 I N 4.135 124.709 120.570 0.007 0.000 2.562 92 I HA 0.293 4.463 4.170 0.000 0.000 0.301 92 I C -0.711 175.424 176.117 0.030 0.000 1.003 92 I CA -1.250 60.058 61.300 0.013 0.000 1.127 92 I CB 2.093 40.102 38.000 0.015 0.000 1.304 92 I HN 0.279 nan 8.210 nan 0.000 0.446 93 V N 5.629 125.570 119.914 0.044 0.000 2.524 93 V HA 0.295 4.415 4.120 0.000 0.000 0.297 93 V C -0.200 175.957 176.094 0.106 0.000 1.035 93 V CA -0.893 61.450 62.300 0.072 0.000 0.867 93 V CB 1.876 33.747 31.823 0.079 0.000 1.004 93 V HN 0.671 nan 8.190 nan 0.000 0.426 94 K N 2.715 123.185 120.400 0.115 0.000 2.107 94 K HA 0.311 4.631 4.320 0.000 0.000 0.251 94 K C -0.741 176.007 176.600 0.247 0.000 1.012 94 K CA -0.542 55.842 56.287 0.161 0.000 0.920 94 K CB 1.254 33.819 32.500 0.108 0.000 1.033 94 K HN 0.631 nan 8.250 nan 0.000 0.478 95 W N 3.214 124.578 121.300 0.106 0.000 2.387 95 W HA 0.107 4.767 4.660 0.000 0.000 0.310 95 W C -0.641 175.952 176.519 0.124 0.000 1.181 95 W CA -0.977 56.444 57.345 0.128 0.000 1.333 95 W CB 0.054 29.613 29.460 0.166 0.000 1.286 95 W HN 0.499 nan 8.180 nan 0.000 0.455 96 D N 5.191 125.511 120.400 -0.133 0.000 2.359 96 D HA 0.030 4.670 4.640 0.000 0.000 0.250 96 D C 1.536 177.461 176.300 -0.626 0.000 1.264 96 D CA 0.084 53.917 54.000 -0.278 0.000 0.911 96 D CB 0.834 41.593 40.800 -0.070 0.000 1.056 96 D HN 0.337 nan 8.370 nan 0.000 0.499 97 R N 3.220 123.218 120.500 -0.837 0.000 2.208 97 R HA -0.209 4.131 4.340 0.000 0.000 0.262 97 R C 0.815 176.902 176.300 -0.355 0.000 1.166 97 R CA 1.440 57.020 56.100 -0.866 0.000 0.987 97 R CB -0.567 29.438 30.300 -0.491 0.000 0.887 97 R HN 0.651 nan 8.270 nan 0.000 0.459 98 D N 0.206 120.488 120.400 -0.195 0.000 2.178 98 D HA -0.050 4.590 4.640 0.000 0.000 0.202 98 D C 1.194 177.521 176.300 0.046 0.000 0.974 98 D CA 1.008 54.980 54.000 -0.047 0.000 0.841 98 D CB 0.114 40.892 40.800 -0.036 0.000 0.953 98 D HN 0.275 nan 8.370 nan 0.000 0.478 99 M N 0.000 119.651 119.600 0.086 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.429 55.300 0.215 0.000 0.988 99 M CB 0.000 32.704 32.600 0.173 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411