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 1kpr_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 0.000 176.111 176.117 -0.009 0.000 1.063 1 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 1 I CB 0.000 37.916 38.000 -0.139 0.000 1.214 2 Q N 4.104 123.943 119.800 0.064 0.000 2.372 2 Q HA 0.696 5.036 4.340 0.000 0.000 0.273 2 Q C -1.021 175.098 176.000 0.197 0.000 1.078 2 Q CA -0.954 54.951 55.803 0.171 0.000 0.806 2 Q CB 3.617 32.442 28.738 0.146 0.000 1.332 2 Q HN 0.419 nan 8.270 nan 0.000 0.435 3 R N 0.883 121.564 120.500 0.301 0.000 2.561 3 R HA 0.463 4.803 4.340 0.000 0.000 0.297 3 R C -0.875 175.597 176.300 0.287 0.000 0.969 3 R CA -0.567 55.684 56.100 0.251 0.000 0.879 3 R CB 2.084 32.527 30.300 0.239 0.000 1.178 3 R HN 0.560 nan 8.270 nan 0.000 0.445 4 T N 3.649 118.323 114.554 0.199 0.000 2.910 4 T HA 0.224 4.574 4.350 0.000 0.000 0.293 4 T C -2.135 172.619 174.700 0.090 0.000 1.015 4 T CA -1.422 60.765 62.100 0.146 0.000 1.094 4 T CB 0.775 69.708 68.868 0.109 0.000 0.968 4 T HN 0.310 nan 8.240 nan 0.000 0.521 5 P HA 0.206 nan 4.420 nan 0.000 0.271 5 P C -0.590 176.717 177.300 0.011 0.000 1.216 5 P CA -0.333 62.743 63.100 -0.039 0.000 0.776 5 P CB 0.652 32.144 31.700 -0.347 0.000 0.881 6 K N 2.901 123.337 120.400 0.061 0.000 2.185 6 K HA 0.535 4.855 4.320 0.000 0.000 0.269 6 K C 0.031 176.665 176.600 0.057 0.000 0.987 6 K CA -0.633 55.696 56.287 0.069 0.000 0.865 6 K CB 1.076 33.635 32.500 0.099 0.000 1.090 6 K HN 0.437 nan 8.250 nan 0.000 0.450 7 I N 2.080 122.693 120.570 0.072 0.000 2.603 7 I HA 0.290 4.460 4.170 0.000 0.000 0.300 7 I C -0.428 175.796 176.117 0.177 0.000 1.017 7 I CA -0.829 60.528 61.300 0.094 0.000 1.098 7 I CB 1.925 39.957 38.000 0.053 0.000 1.279 7 I HN 0.411 nan 8.210 nan 0.000 0.437 8 Q N 4.273 124.239 119.800 0.277 0.000 2.280 8 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 8 Q C -1.628 174.665 176.000 0.489 0.000 0.964 8 Q CA -0.591 55.438 55.803 0.376 0.000 0.844 8 Q CB 3.298 32.282 28.738 0.409 0.000 1.334 8 Q HN 0.418 nan 8.270 nan 0.000 0.423 9 V N 3.352 123.516 119.914 0.416 0.000 2.398 9 V HA 0.697 4.817 4.120 0.000 0.000 0.286 9 V C -0.777 175.610 176.094 0.489 0.000 1.026 9 V CA -0.588 61.899 62.300 0.312 0.000 0.868 9 V CB 0.128 32.129 31.823 0.296 0.000 0.982 9 V HN 0.758 nan 8.190 nan 0.000 0.443 10 Y N 1.505 121.890 120.300 0.141 0.000 2.687 10 Y HA 0.685 5.235 4.550 0.000 0.000 0.338 10 Y C -0.457 175.418 175.900 -0.043 0.000 1.189 10 Y CA -1.175 57.053 58.100 0.212 0.000 1.097 10 Y CB 0.770 39.348 38.460 0.197 0.000 1.342 10 Y HN 0.583 nan 8.280 nan 0.000 0.461 11 S N 1.120 116.881 115.700 0.102 0.000 2.578 11 S HA 0.419 4.889 4.470 0.000 0.000 0.283 11 S C 0.782 175.433 174.600 0.085 0.000 1.195 11 S CA -0.423 57.762 58.200 -0.024 0.000 1.050 11 S CB 2.120 65.392 63.200 0.120 0.000 1.012 11 S HN 1.012 nan 8.310 nan 0.000 0.511 12 R N 0.995 121.480 120.500 -0.024 0.000 2.091 12 R HA -0.094 4.246 4.340 0.000 0.000 0.238 12 R C 0.249 176.336 176.300 -0.355 0.000 1.136 12 R CA 1.644 57.618 56.100 -0.209 0.000 0.959 12 R CB -0.148 29.934 30.300 -0.363 0.000 0.856 12 R HN 0.795 nan 8.270 nan 0.000 0.437 13 H N -1.271 117.897 119.070 0.164 0.000 2.710 13 H HA 0.383 4.939 4.556 0.000 0.000 0.361 13 H C -2.322 173.100 175.328 0.156 0.000 1.175 13 H CA -2.946 53.182 56.048 0.133 0.000 1.206 13 H CB 1.194 31.017 29.762 0.103 0.000 1.750 13 H HN -0.024 nan 8.280 nan 0.000 0.553 14 P HA 0.054 nan 4.420 nan 0.000 0.268 14 P C -0.590 176.846 177.300 0.227 0.000 1.204 14 P CA -0.111 63.126 63.100 0.227 0.000 0.768 14 P CB 0.400 32.195 31.700 0.158 0.000 0.842 15 A N 2.907 125.903 122.820 0.294 0.000 2.545 15 A HA 0.074 4.394 4.320 0.000 0.000 0.253 15 A C 0.414 178.095 177.584 0.160 0.000 1.074 15 A CA 0.618 52.843 52.037 0.313 0.000 0.760 15 A CB -0.700 18.593 19.000 0.489 0.000 1.005 15 A HN 0.537 nan 8.150 nan 0.000 0.506 16 E N 3.348 123.601 120.200 0.088 0.000 2.675 16 E HA 0.164 4.514 4.350 0.000 0.000 0.236 16 E C -0.658 175.945 176.600 0.005 0.000 1.059 16 E CA -0.571 55.852 56.400 0.039 0.000 0.775 16 E CB 0.078 29.789 29.700 0.018 0.000 1.356 16 E HN 0.699 nan 8.360 nan 0.000 0.403 17 N N 2.698 121.414 118.700 0.027 0.000 2.036 17 N HA -0.109 4.632 4.740 0.000 0.000 0.288 17 N C 1.148 176.648 175.510 -0.016 0.000 1.293 17 N CA 1.989 55.048 53.050 0.015 0.000 0.808 17 N CB 0.747 39.252 38.487 0.030 0.000 1.040 17 N HN 0.903 nan 8.380 nan 0.000 0.489 18 G N -0.077 108.700 108.800 -0.038 0.000 2.347 18 G HA2 -0.360 3.600 3.960 0.000 0.000 0.247 18 G HA3 -0.360 3.600 3.960 0.000 0.000 0.247 18 G C 0.364 175.223 174.900 -0.068 0.000 1.037 18 G CA 1.044 46.117 45.100 -0.045 0.000 0.622 18 G HN 0.943 nan 8.290 nan 0.000 0.521 19 K N 1.078 121.435 120.400 -0.072 0.000 2.312 19 K HA 0.781 5.102 4.320 0.000 0.000 0.287 19 K C 0.730 177.246 176.600 -0.140 0.000 1.062 19 K CA 0.842 57.081 56.287 -0.080 0.000 0.934 19 K CB 0.800 33.269 32.500 -0.052 0.000 1.027 19 K HN 1.687 nan 8.250 nan 0.000 0.478 20 S N 2.229 117.850 115.700 -0.132 0.000 2.559 20 S HA 0.125 4.595 4.470 0.000 0.000 0.282 20 S C 0.226 174.721 174.600 -0.175 0.000 1.336 20 S CA 0.156 58.246 58.200 -0.182 0.000 1.037 20 S CB 0.229 63.348 63.200 -0.136 0.000 0.853 20 S HN 0.906 nan 8.310 nan 0.000 0.523 21 N N 0.693 119.235 118.700 -0.263 0.000 3.633 21 N HA 0.533 5.273 4.740 0.000 0.000 0.344 21 N C -2.139 173.228 175.510 -0.239 0.000 1.627 21 N CA -0.526 52.465 53.050 -0.098 0.000 0.754 21 N CB 0.532 38.948 38.487 -0.118 0.000 2.450 21 N HN 0.563 nan 8.380 nan 0.000 0.592 22 F N 0.974 121.063 119.950 0.232 0.000 2.585 22 F HA 0.441 4.968 4.527 0.000 0.000 0.319 22 F C -0.547 175.203 175.800 -0.084 0.000 1.165 22 F CA -0.637 57.434 58.000 0.119 0.000 0.949 22 F CB 1.466 40.472 39.000 0.010 0.000 1.218 22 F HN 0.220 nan 8.300 nan 0.000 0.453 23 L N 5.519 126.510 121.223 -0.386 0.000 2.276 23 L HA 0.531 4.871 4.340 0.000 0.000 0.286 23 L C -0.845 175.751 176.870 -0.456 0.000 1.061 23 L CA -0.070 54.186 54.840 -0.972 0.000 0.807 23 L CB 0.282 41.326 42.059 -1.692 0.000 1.177 23 L HN 0.449 nan 8.230 nan 0.000 0.429 24 N N 3.708 122.079 118.700 -0.547 0.000 2.314 24 N HA 0.375 5.115 4.740 0.000 0.000 0.304 24 N C -1.472 173.819 175.510 -0.364 0.000 1.073 24 N CA -0.348 52.424 53.050 -0.463 0.000 0.822 24 N CB 1.903 39.843 38.487 -0.911 0.000 1.280 24 N HN 0.597 nan 8.380 nan 0.000 0.489 25 c N 3.249 121.813 118.600 -0.059 0.000 2.316 25 c HA 0.414 4.984 4.570 0.000 0.000 0.324 25 c C -0.884 173.362 174.090 0.259 0.000 1.226 25 c CA -0.734 55.642 56.329 0.079 0.000 1.450 25 c CB -1.389 41.161 42.510 0.067 0.000 2.123 25 c HN 0.675 nan 8.230 nan 0.000 0.454 26 Y N 6.718 127.137 120.300 0.199 0.000 2.385 26 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 26 Y C -0.076 175.974 175.900 0.249 0.000 0.965 26 Y CA -0.517 57.752 58.100 0.281 0.000 1.180 26 Y CB 1.098 39.807 38.460 0.415 0.000 1.139 26 Y HN 0.642 nan 8.280 nan 0.000 0.502 27 V N 3.779 123.574 119.914 -0.198 0.000 2.459 27 V HA 0.934 5.054 4.120 0.000 0.000 0.295 27 V C -0.548 175.527 176.094 -0.032 0.000 1.029 27 V CA -0.129 62.093 62.300 -0.131 0.000 0.874 27 V CB 0.936 32.674 31.823 -0.141 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.438 28 S N 2.295 118.052 115.700 0.095 0.000 2.625 28 S HA 0.806 5.276 4.470 0.000 0.000 0.271 28 S C 0.562 175.355 174.600 0.322 0.000 1.161 28 S CA 0.137 58.469 58.200 0.219 0.000 0.820 28 S CB 1.234 64.397 63.200 -0.062 0.000 1.137 28 S HN 2.737 nan 8.310 nan 0.000 0.470 29 G N 0.757 109.684 108.800 0.212 0.000 2.249 29 G HA2 -0.169 3.791 3.960 0.000 0.000 0.273 29 G HA3 -0.169 3.791 3.960 0.000 0.000 0.273 29 G C -0.289 174.736 174.900 0.208 0.000 1.036 29 G CA 0.750 45.944 45.100 0.156 0.000 0.824 29 G HN 1.721 nan 8.290 nan 0.000 0.504 30 F N -1.290 118.717 119.950 0.095 0.000 2.523 30 F HA 0.916 5.443 4.527 0.000 0.000 0.329 30 F C -0.055 175.902 175.800 0.261 0.000 1.061 30 F CA -2.393 55.653 58.000 0.076 0.000 0.967 30 F CB 1.617 40.479 39.000 -0.231 0.000 1.218 30 F HN 0.174 nan 8.300 nan 0.000 0.480 31 H N 1.582 120.920 119.070 0.446 0.000 3.099 31 H HA 0.359 4.915 4.556 0.000 0.000 0.342 31 H C -3.069 172.527 175.328 0.447 0.000 1.054 31 H CA -1.724 54.577 56.048 0.421 0.000 1.328 31 H CB 3.099 32.981 29.762 0.200 0.000 1.876 31 H HN 0.491 nan 8.280 nan 0.000 0.495 32 P HA 0.065 nan 4.420 nan 0.000 0.279 32 P C 0.537 178.011 177.300 0.289 0.000 1.282 32 P CA -0.284 63.011 63.100 0.324 0.000 0.788 32 P CB 0.809 32.637 31.700 0.214 0.000 1.139 33 S N -2.604 113.015 115.700 -0.135 0.000 2.607 33 S HA -0.007 4.463 4.470 0.000 0.000 0.224 33 S C 0.020 174.630 174.600 0.017 0.000 0.969 33 S CA 0.037 58.031 58.200 -0.343 0.000 0.927 33 S CB -1.178 61.290 63.200 -1.221 0.000 0.772 33 S HN 0.349 nan 8.310 nan 0.000 0.533 34 D N 1.373 121.827 120.400 0.089 0.000 2.325 34 D HA 0.612 5.252 4.640 0.000 0.000 0.251 34 D C -0.616 175.761 176.300 0.128 0.000 1.196 34 D CA 0.076 54.108 54.000 0.052 0.000 0.866 34 D CB 0.863 41.660 40.800 -0.005 0.000 1.101 34 D HN 0.323 nan 8.370 nan 0.000 0.476 35 I N 1.052 121.641 120.570 0.030 0.000 2.827 35 I HA 0.260 4.430 4.170 0.000 0.000 0.298 35 I C -1.280 174.763 176.117 -0.122 0.000 1.235 35 I CA -0.674 60.582 61.300 -0.073 0.000 1.021 35 I CB 1.980 39.764 38.000 -0.359 0.000 1.259 35 I HN 0.194 nan 8.210 nan 0.000 0.427 36 E N 5.270 125.375 120.200 -0.159 0.000 2.176 36 E HA 0.583 4.933 4.350 0.000 0.000 0.267 36 E C -1.603 174.816 176.600 -0.302 0.000 0.893 36 E CA -0.687 55.602 56.400 -0.184 0.000 0.761 36 E CB 2.490 32.118 29.700 -0.119 0.000 1.133 36 E HN 0.287 nan 8.360 nan 0.000 0.409 37 V N 3.664 123.295 119.914 -0.472 0.000 2.525 37 V HA 0.351 4.471 4.120 0.000 0.000 0.299 37 V C -0.648 175.163 176.094 -0.472 0.000 1.034 37 V CA -0.912 61.012 62.300 -0.627 0.000 0.863 37 V CB 1.904 32.973 31.823 -1.257 0.000 0.999 37 V HN 0.641 nan 8.190 nan 0.000 0.423 38 D N 4.062 124.302 120.400 -0.266 0.000 2.619 38 D HA 0.557 5.197 4.640 0.000 0.000 0.241 38 D C -0.707 175.534 176.300 -0.099 0.000 1.087 38 D CA -0.376 53.536 54.000 -0.147 0.000 0.851 38 D CB 3.087 43.833 40.800 -0.090 0.000 1.474 38 D HN 0.319 nan 8.370 nan 0.000 0.478 39 L N 1.906 123.097 121.223 -0.052 0.000 2.312 39 L HA 0.444 4.784 4.340 0.000 0.000 0.281 39 L C -0.132 176.746 176.870 0.013 0.000 1.070 39 L CA -0.567 54.260 54.840 -0.021 0.000 0.805 39 L CB 0.858 42.899 42.059 -0.031 0.000 1.174 39 L HN 0.140 nan 8.230 nan 0.000 0.434 40 L N 3.722 124.972 121.223 0.046 0.000 2.346 40 L HA 0.515 4.856 4.340 0.000 0.000 0.274 40 L C -0.268 176.644 176.870 0.069 0.000 1.007 40 L CA -0.645 54.220 54.840 0.042 0.000 0.818 40 L CB 2.051 44.121 42.059 0.019 0.000 1.284 40 L HN 0.513 nan 8.230 nan 0.000 0.424 41 K N 3.031 123.417 120.400 -0.023 0.000 2.449 41 K HA 0.309 4.629 4.320 0.000 0.000 0.257 41 K C -0.541 175.933 176.600 -0.209 0.000 0.989 41 K CA -0.426 55.704 56.287 -0.262 0.000 0.916 41 K CB 0.401 32.785 32.500 -0.192 0.000 1.136 41 K HN 0.676 nan 8.250 nan 0.000 0.439 42 N N 3.520 122.084 118.700 -0.225 0.000 2.696 42 N HA -0.239 4.501 4.740 0.000 0.000 0.256 42 N C 0.572 176.041 175.510 -0.068 0.000 1.031 42 N CA 0.744 53.720 53.050 -0.123 0.000 0.730 42 N CB -0.931 37.486 38.487 -0.117 0.000 0.894 42 N HN 1.070 nan 8.380 nan 0.000 0.544 43 G N -0.860 107.913 108.800 -0.045 0.000 2.257 43 G HA2 -0.416 3.544 3.960 0.000 0.000 0.267 43 G HA3 -0.416 3.544 3.960 0.000 0.000 0.267 43 G C -0.015 174.871 174.900 -0.024 0.000 0.984 43 G CA 0.849 45.934 45.100 -0.025 0.000 0.626 43 G HN 0.654 nan 8.290 nan 0.000 0.540 44 E N 0.828 121.009 120.200 -0.031 0.000 2.231 44 E HA 0.433 4.783 4.350 0.000 0.000 0.277 44 E C 0.898 177.491 176.600 -0.012 0.000 0.999 44 E CA -0.962 55.426 56.400 -0.020 0.000 0.827 44 E CB 0.448 30.136 29.700 -0.021 0.000 1.101 44 E HN 0.515 nan 8.360 nan 0.000 0.393 45 R N 4.893 125.387 120.500 -0.009 0.000 2.351 45 R HA 0.161 4.501 4.340 0.000 0.000 0.318 45 R C -0.226 176.077 176.300 0.005 0.000 1.055 45 R CA -0.322 55.776 56.100 -0.005 0.000 0.968 45 R CB -0.073 30.220 30.300 -0.012 0.000 0.974 45 R HN 0.426 nan 8.270 nan 0.000 0.439 46 I N 3.842 124.422 120.570 0.017 0.000 2.741 46 I HA -0.100 4.070 4.170 0.000 0.000 0.288 46 I C 0.893 177.019 176.117 0.015 0.000 1.192 46 I CA 0.791 62.108 61.300 0.028 0.000 1.426 46 I CB 0.327 38.354 38.000 0.044 0.000 1.367 46 I HN 0.684 nan 8.210 nan 0.000 0.563 47 E N 5.374 125.583 120.200 0.014 0.000 2.359 47 E HA 0.211 4.561 4.350 0.000 0.000 0.255 47 E C 0.131 176.732 176.600 0.002 0.000 1.191 47 E CA -0.883 55.522 56.400 0.008 0.000 0.952 47 E CB 0.478 30.182 29.700 0.007 0.000 1.152 47 E HN 0.296 nan 8.360 nan 0.000 0.496 48 K N -0.355 120.043 120.400 -0.003 0.000 3.077 48 K HA -0.170 4.150 4.320 0.000 0.000 0.264 48 K C -0.833 175.738 176.600 -0.047 0.000 1.008 48 K CA -0.103 56.172 56.287 -0.019 0.000 0.740 48 K CB -1.320 31.171 32.500 -0.015 0.000 1.273 48 K HN 0.168 nan 8.250 nan 0.000 0.477 49 V N 0.225 120.117 119.914 -0.037 0.000 3.170 49 V HA 0.300 4.420 4.120 0.000 0.000 0.309 49 V C 0.678 176.681 176.094 -0.151 0.000 1.071 49 V CA -0.133 62.123 62.300 -0.073 0.000 1.063 49 V CB 1.688 33.527 31.823 0.027 0.000 1.123 49 V HN 0.295 nan 8.190 nan 0.000 0.464 50 E N -0.440 119.550 120.200 -0.351 0.000 2.393 50 E HA 0.634 4.984 4.350 0.000 0.000 0.273 50 E C -1.686 174.621 176.600 -0.488 0.000 0.918 50 E CA -0.711 55.375 56.400 -0.523 0.000 0.773 50 E CB 2.439 31.671 29.700 -0.780 0.000 1.275 50 E HN 0.983 nan 8.360 nan 0.000 0.451 51 H N -1.848 117.022 119.070 -0.332 0.000 2.985 51 H HA 0.624 5.180 4.556 0.000 0.000 0.360 51 H C -0.855 174.409 175.328 -0.107 0.000 1.221 51 H CA -1.002 54.819 56.048 -0.380 0.000 1.121 51 H CB 0.876 29.971 29.762 -1.113 0.000 1.854 51 H HN 0.385 nan 8.280 nan 0.000 0.551 52 S N 0.007 115.779 115.700 0.120 0.000 2.686 52 S HA 0.242 4.712 4.470 0.000 0.000 0.270 52 S C -0.488 174.209 174.600 0.162 0.000 1.194 52 S CA -0.952 57.321 58.200 0.123 0.000 0.990 52 S CB 0.458 63.741 63.200 0.139 0.000 1.029 52 S HN 0.676 nan 8.310 nan 0.000 0.560 53 D N 1.054 121.515 120.400 0.102 0.000 2.348 53 D HA 0.233 4.873 4.640 0.000 0.000 0.253 53 D C -0.010 176.320 176.300 0.050 0.000 1.161 53 D CA -0.373 53.676 54.000 0.081 0.000 0.876 53 D CB 0.483 41.314 40.800 0.052 0.000 1.160 53 D HN 0.409 nan 8.370 nan 0.000 0.459 54 L N 2.397 123.643 121.223 0.037 0.000 2.640 54 L HA 0.013 4.353 4.340 0.000 0.000 0.280 54 L C 0.175 177.049 176.870 0.007 0.000 1.229 54 L CA 1.141 55.982 54.840 0.002 0.000 0.919 54 L CB 0.051 42.094 42.059 -0.026 0.000 1.168 54 L HN 0.334 nan 8.230 nan 0.000 0.496 55 S N 3.856 119.489 115.700 -0.112 0.000 2.596 55 S HA 0.802 5.272 4.470 0.000 0.000 0.270 55 S C -1.006 173.350 174.600 -0.407 0.000 1.155 55 S CA -0.561 57.501 58.200 -0.231 0.000 0.827 55 S CB 0.763 63.727 63.200 -0.394 0.000 1.130 55 S HN 0.556 nan 8.310 nan 0.000 0.467 56 F N 0.682 120.431 119.950 -0.336 0.000 2.640 56 F HA 0.917 5.444 4.527 0.000 0.000 0.324 56 F C -0.064 175.710 175.800 -0.043 0.000 1.077 56 F CA -0.755 57.048 58.000 -0.328 0.000 0.965 56 F CB 1.093 39.774 39.000 -0.532 0.000 1.351 56 F HN 0.596 nan 8.300 nan 0.000 0.487 57 S N -0.116 115.674 115.700 0.150 0.000 2.759 57 S HA 0.366 4.837 4.470 0.000 0.000 0.310 57 S C 0.714 175.287 174.600 -0.044 0.000 1.123 57 S CA -0.734 57.505 58.200 0.065 0.000 0.959 57 S CB 1.737 65.022 63.200 0.142 0.000 1.172 57 S HN 0.912 nan 8.310 nan 0.000 0.539 58 K N 0.631 120.944 120.400 -0.145 0.000 2.163 58 K HA -0.216 4.105 4.320 0.000 0.000 0.210 58 K C 0.958 177.316 176.600 -0.403 0.000 1.048 58 K CA 2.217 58.340 56.287 -0.273 0.000 0.928 58 K CB -0.547 31.842 32.500 -0.186 0.000 0.716 58 K HN 0.849 nan 8.250 nan 0.000 0.459 59 D N -2.183 118.086 120.400 -0.218 0.000 2.336 59 D HA -0.100 4.540 4.640 0.000 0.000 0.228 59 D C -0.199 176.090 176.300 -0.017 0.000 1.120 59 D CA -0.023 53.887 54.000 -0.150 0.000 0.839 59 D CB -0.481 40.308 40.800 -0.018 0.000 0.932 59 D HN 0.402 nan 8.370 nan 0.000 0.509 60 W N 0.521 121.852 121.300 0.052 0.000 2.062 60 W HA -0.285 4.375 4.660 0.000 0.000 0.257 60 W C 0.591 176.956 176.519 -0.257 0.000 1.024 60 W CA 0.531 57.844 57.345 -0.052 0.000 0.471 60 W CB -2.452 26.906 29.460 -0.171 0.000 2.039 60 W HN 0.217 nan 8.180 nan 0.000 1.321 61 S N 0.563 116.273 115.700 0.016 0.000 2.580 61 S HA 0.618 5.089 4.470 0.000 0.000 0.274 61 S C -0.141 174.252 174.600 -0.345 0.000 1.329 61 S CA -0.654 57.455 58.200 -0.152 0.000 1.036 61 S CB 0.873 64.083 63.200 0.017 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.700 121.385 119.950 -0.442 0.000 2.370 62 F HA 0.572 5.099 4.527 0.000 0.000 0.324 62 F C 0.137 175.576 175.800 -0.602 0.000 1.116 62 F CA -0.602 56.996 58.000 -0.671 0.000 1.123 62 F CB 0.852 39.187 39.000 -1.108 0.000 1.238 62 F HN 0.749 nan 8.300 nan 0.000 0.536 63 Y N -0.164 120.127 120.300 -0.015 0.000 2.513 63 Y HA 0.804 5.354 4.550 0.000 0.000 0.340 63 Y C -2.106 173.911 175.900 0.196 0.000 1.055 63 Y CA -1.886 56.278 58.100 0.107 0.000 1.020 63 Y CB 0.856 39.330 38.460 0.024 0.000 1.301 63 Y HN 0.472 nan 8.280 nan 0.000 0.453 64 L N 4.050 125.511 121.223 0.395 0.000 2.393 64 L HA 0.616 4.956 4.340 0.000 0.000 0.260 64 L C -1.499 175.569 176.870 0.331 0.000 1.002 64 L CA -1.219 53.809 54.840 0.313 0.000 0.818 64 L CB 2.594 44.810 42.059 0.262 0.000 1.369 64 L HN 0.766 nan 8.230 nan 0.000 0.412 65 L N 1.645 123.059 121.223 0.319 0.000 2.305 65 L HA 0.543 4.883 4.340 0.000 0.000 0.284 65 L C -1.490 175.552 176.870 0.286 0.000 1.013 65 L CA 0.096 55.164 54.840 0.379 0.000 0.819 65 L CB 0.984 43.237 42.059 0.324 0.000 1.227 65 L HN 0.281 nan 8.230 nan 0.000 0.417 66 Y N 5.561 126.036 120.300 0.292 0.000 2.360 66 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 66 Y C -0.585 175.467 175.900 0.253 0.000 1.039 66 Y CA -0.111 58.135 58.100 0.243 0.000 1.109 66 Y CB 1.532 40.053 38.460 0.102 0.000 1.201 66 Y HN 0.622 nan 8.280 nan 0.000 0.458 67 Y N -0.848 119.508 120.300 0.093 0.000 2.689 67 Y HA 0.779 5.329 4.550 0.000 0.000 0.333 67 Y C -1.157 174.765 175.900 0.037 0.000 1.208 67 Y CA -1.502 56.600 58.100 0.004 0.000 1.055 67 Y CB 1.580 40.018 38.460 -0.037 0.000 1.304 67 Y HN 0.522 nan 8.280 nan 0.000 0.455 68 T N 0.282 114.891 114.554 0.091 0.000 2.886 68 T HA 0.285 4.635 4.350 0.000 0.000 0.330 68 T C -1.845 172.910 174.700 0.092 0.000 1.488 68 T CA -0.642 61.478 62.100 0.034 0.000 1.054 68 T CB 1.650 70.477 68.868 -0.069 0.000 1.348 68 T HN 0.953 nan 8.240 nan 0.000 0.489 69 E N 2.246 122.446 120.200 -0.001 0.000 2.360 69 E HA 0.553 4.903 4.350 0.000 0.000 0.269 69 E C -0.686 175.859 176.600 -0.092 0.000 1.022 69 E CA -0.363 55.813 56.400 -0.374 0.000 0.887 69 E CB 0.365 29.811 29.700 -0.423 0.000 0.990 69 E HN 0.439 nan 8.360 nan 0.000 0.426 70 F N 0.255 119.956 119.950 -0.415 0.000 2.831 70 F HA 0.571 5.099 4.527 0.000 0.000 0.318 70 F C -1.637 174.006 175.800 -0.263 0.000 1.174 70 F CA -1.252 56.566 58.000 -0.304 0.000 0.918 70 F CB 1.096 39.839 39.000 -0.428 0.000 1.364 70 F HN 0.167 nan 8.300 nan 0.000 0.475 71 T N 2.655 116.956 114.554 -0.421 0.000 2.963 71 T HA 0.459 4.809 4.350 0.000 0.000 0.328 71 T C -2.975 171.450 174.700 -0.458 0.000 1.048 71 T CA -1.130 60.650 62.100 -0.534 0.000 1.033 71 T CB 1.120 69.867 68.868 -0.202 0.000 1.010 71 T HN 0.472 nan 8.240 nan 0.000 0.469 72 P HA 0.239 nan 4.420 nan 0.000 0.266 72 P C -0.322 177.009 177.300 0.051 0.000 1.193 72 P CA 0.141 63.143 63.100 -0.163 0.000 0.770 72 P CB 0.547 32.219 31.700 -0.046 0.000 0.836 73 T N 0.526 115.200 114.554 0.199 0.000 2.868 73 T HA 0.114 4.465 4.350 0.000 0.000 0.306 73 T C 0.794 175.580 174.700 0.143 0.000 1.224 73 T CA -0.451 61.732 62.100 0.139 0.000 1.012 73 T CB 1.964 70.922 68.868 0.150 0.000 1.221 73 T HN 0.425 nan 8.240 nan 0.000 0.499 74 E N 0.684 120.936 120.200 0.087 0.000 2.285 74 E HA -0.046 4.304 4.350 0.000 0.000 0.194 74 E C 2.034 178.677 176.600 0.072 0.000 0.997 74 E CA 1.006 57.449 56.400 0.072 0.000 0.845 74 E CB 0.073 29.797 29.700 0.041 0.000 0.782 74 E HN 0.626 nan 8.360 nan 0.000 0.491 75 K N 0.746 121.189 120.400 0.072 0.000 2.099 75 K HA -0.003 4.317 4.320 0.000 0.000 0.203 75 K C 0.833 177.467 176.600 0.056 0.000 1.047 75 K CA 0.786 57.105 56.287 0.053 0.000 0.963 75 K CB -0.499 nan 32.500 nan 0.000 0.759 75 K HN 0.026 nan 8.250 nan 0.000 0.451 76 D N 2.107 122.550 120.400 0.073 0.000 2.531 76 D HA 0.011 4.651 4.640 0.000 0.000 0.239 76 D C -0.534 175.786 176.300 0.033 0.000 1.144 76 D CA 0.394 54.401 54.000 0.012 0.000 0.869 76 D CB 0.742 41.580 40.800 0.062 0.000 1.160 76 D HN 0.300 nan 8.370 nan 0.000 0.484 77 E N 2.665 122.815 120.200 -0.084 0.000 2.044 77 E HA 0.132 4.482 4.350 0.000 0.000 0.282 77 E C -0.556 176.001 176.600 -0.072 0.000 1.031 77 E CA -0.344 56.053 56.400 -0.005 0.000 0.824 77 E CB 0.395 30.088 29.700 -0.011 0.000 1.076 77 E HN 0.329 nan 8.360 nan 0.000 0.395 78 Y N 0.714 121.165 120.300 0.252 0.000 2.419 78 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 78 Y C 0.594 176.605 175.900 0.184 0.000 1.162 78 Y CA -0.545 57.678 58.100 0.205 0.000 1.174 78 Y CB 1.829 40.419 38.460 0.216 0.000 1.228 78 Y HN 0.498 nan 8.280 nan 0.000 0.473 79 A N 0.540 123.519 122.820 0.265 0.000 2.588 79 A HA 0.686 5.006 4.320 0.000 0.000 0.290 79 A C -1.865 175.774 177.584 0.092 0.000 1.136 79 A CA -0.720 51.418 52.037 0.167 0.000 0.681 79 A CB 1.084 20.148 19.000 0.107 0.000 1.282 79 A HN 0.793 nan 8.150 nan 0.000 0.421 80 c N 0.650 119.287 118.600 0.061 0.000 2.408 80 c HA 0.841 5.411 4.570 0.000 0.000 0.321 80 c C -0.260 173.819 174.090 -0.017 0.000 1.245 80 c CA -0.503 55.828 56.329 0.004 0.000 1.523 80 c CB 0.738 43.253 42.510 0.008 0.000 2.178 80 c HN 0.820 nan 8.230 nan 0.000 0.488 81 R N 4.824 125.290 120.500 -0.057 0.000 2.437 81 R HA 0.754 5.094 4.340 0.000 0.000 0.310 81 R C -1.819 174.414 176.300 -0.112 0.000 0.955 81 R CA -0.250 55.813 56.100 -0.062 0.000 0.851 81 R CB 1.592 31.861 30.300 -0.050 0.000 1.161 81 R HN 0.651 nan 8.270 nan 0.000 0.446 82 V N 3.991 123.843 119.914 -0.103 0.000 2.680 82 V HA 0.414 4.535 4.120 0.000 0.000 0.309 82 V C -0.560 175.470 176.094 -0.107 0.000 1.052 82 V CA -0.952 61.261 62.300 -0.146 0.000 0.908 82 V CB 2.061 33.782 31.823 -0.171 0.000 1.001 82 V HN 0.710 nan 8.190 nan 0.000 0.431 83 N N 2.095 120.727 118.700 -0.115 0.000 2.258 83 N HA 0.566 5.306 4.740 0.000 0.000 0.299 83 N C -1.281 174.243 175.510 0.023 0.000 1.047 83 N CA -0.432 52.590 53.050 -0.048 0.000 0.814 83 N CB 1.620 40.080 38.487 -0.046 0.000 1.413 83 N HN 0.936 nan 8.380 nan 0.000 0.478 84 H N 1.455 120.474 119.070 -0.086 0.000 3.037 84 H HA 0.142 4.698 4.556 0.000 0.000 0.336 84 H C 0.006 175.323 175.328 -0.019 0.000 1.323 84 H CA -0.501 55.507 56.048 -0.066 0.000 1.159 84 H CB 1.532 31.240 29.762 -0.091 0.000 1.882 84 H HN 0.267 nan 8.280 nan 0.000 0.535 85 V N 2.673 122.353 119.914 -0.389 0.000 2.380 85 V HA -0.228 3.892 4.120 0.000 0.000 0.251 85 V C 2.151 178.202 176.094 -0.071 0.000 1.063 85 V CA 3.190 65.352 62.300 -0.229 0.000 1.055 85 V CB -0.722 30.940 31.823 -0.269 0.000 0.657 85 V HN 0.905 nan 8.190 nan 0.000 0.455 86 T N -1.665 112.917 114.554 0.046 0.000 3.228 86 T HA 0.110 4.460 4.350 0.000 0.000 0.261 86 T C 0.390 175.163 174.700 0.121 0.000 1.171 86 T CA 0.321 62.513 62.100 0.153 0.000 1.056 86 T CB -0.739 68.302 68.868 0.288 0.000 0.938 86 T HN 0.403 nan 8.240 nan 0.000 0.539 87 L N 1.847 123.126 121.223 0.094 0.000 2.333 87 L HA 0.396 4.736 4.340 0.000 0.000 0.280 87 L C 1.640 178.528 176.870 0.030 0.000 1.004 87 L CA -0.760 54.115 54.840 0.059 0.000 0.820 87 L CB 1.916 44.007 42.059 0.053 0.000 1.247 87 L HN 0.152 nan 8.230 nan 0.000 0.416 88 S N 2.165 117.879 115.700 0.024 0.000 2.374 88 S HA -0.178 4.292 4.470 0.000 0.000 0.227 88 S C 0.482 175.086 174.600 0.008 0.000 1.037 88 S CA 0.914 59.123 58.200 0.014 0.000 1.024 88 S CB -0.318 62.890 63.200 0.013 0.000 0.861 88 S HN 0.757 nan 8.310 nan 0.000 0.456 89 Q N 0.041 119.846 119.800 0.008 0.000 2.462 89 Q HA 0.609 4.949 4.340 0.000 0.000 0.285 89 Q C -3.323 172.677 176.000 -0.001 0.000 1.035 89 Q CA -2.760 53.043 55.803 0.001 0.000 0.799 89 Q CB 1.090 29.829 28.738 0.000 0.000 1.452 89 Q HN 0.016 nan 8.270 nan 0.000 0.404 90 P HA -0.069 nan 4.420 nan 0.000 0.266 90 P C -1.069 176.223 177.300 -0.012 0.000 1.193 90 P CA 0.110 63.199 63.100 -0.018 0.000 0.770 90 P CB 0.573 32.256 31.700 -0.028 0.000 0.836 91 K N 2.835 123.225 120.400 -0.017 0.000 2.185 91 K HA 0.482 4.802 4.320 0.000 0.000 0.269 91 K C -0.691 175.903 176.600 -0.009 0.000 0.987 91 K CA -0.479 55.803 56.287 -0.008 0.000 0.865 91 K CB 0.417 32.913 32.500 -0.008 0.000 1.090 91 K HN 0.339 nan 8.250 nan 0.000 0.450 92 I N 5.296 125.869 120.570 0.005 0.000 2.406 92 I HA 0.321 4.491 4.170 0.000 0.000 0.290 92 I C -0.836 175.301 176.117 0.033 0.000 0.999 92 I CA -1.354 59.953 61.300 0.013 0.000 1.124 92 I CB 1.839 39.848 38.000 0.015 0.000 1.289 92 I HN 0.474 nan 8.210 nan 0.000 0.441 93 V N 5.462 125.405 119.914 0.049 0.000 2.487 93 V HA 0.463 4.583 4.120 0.000 0.000 0.298 93 V C -0.372 175.790 176.094 0.114 0.000 1.028 93 V CA -0.722 61.624 62.300 0.076 0.000 0.860 93 V CB 1.675 33.549 31.823 0.084 0.000 0.991 93 V HN 0.688 nan 8.190 nan 0.000 0.427 94 K N 5.244 125.715 120.400 0.117 0.000 2.350 94 K HA 0.189 4.509 4.320 0.000 0.000 0.279 94 K C -0.512 176.231 176.600 0.239 0.000 1.027 94 K CA -0.102 56.280 56.287 0.159 0.000 0.969 94 K CB 0.713 33.276 32.500 0.105 0.000 0.954 94 K HN 0.821 nan 8.250 nan 0.000 0.474 95 W N 4.176 125.546 121.300 0.115 0.000 2.216 95 W HA 0.030 4.690 4.660 0.000 0.000 0.326 95 W C -0.430 176.169 176.519 0.133 0.000 1.319 95 W CA -0.082 57.338 57.345 0.126 0.000 1.213 95 W CB 0.460 30.002 29.460 0.137 0.000 1.171 95 W HN 0.476 nan 8.180 nan 0.000 0.557 96 D N 5.829 125.939 120.400 -0.482 0.000 2.440 96 D HA 0.135 4.775 4.640 0.000 0.000 0.252 96 D C 1.275 177.057 176.300 -0.864 0.000 1.180 96 D CA -0.614 53.059 54.000 -0.545 0.000 0.894 96 D CB 0.937 41.621 40.800 -0.193 0.000 1.111 96 D HN 0.657 nan 8.370 nan 0.000 0.544 97 R N 2.014 121.722 120.500 -1.319 0.000 2.388 97 R HA -0.131 4.210 4.340 0.000 0.000 0.233 97 R C 0.050 176.246 176.300 -0.173 0.000 1.156 97 R CA 0.934 56.577 56.100 -0.762 0.000 1.036 97 R CB -0.034 29.917 30.300 -0.582 0.000 0.847 97 R HN 0.145 nan 8.270 nan 0.000 0.483 98 D N 0.083 120.372 120.400 -0.186 0.000 2.355 98 D HA 0.149 4.790 4.640 0.000 0.000 0.218 98 D C 0.422 176.722 176.300 -0.001 0.000 1.004 98 D CA 0.775 54.738 54.000 -0.061 0.000 0.880 98 D CB 0.256 41.014 40.800 -0.070 0.000 0.911 98 D HN 0.298 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.618 119.600 0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.352 55.300 0.087 0.000 0.988 99 M CB 0.000 32.637 32.600 0.062 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411