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 1syv_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 61.306 61.300 0.010 0.000 1.566 1 I CB 0.000 38.007 38.000 0.012 0.000 1.214 2 Q N 0.608 120.462 119.800 0.090 0.000 2.377 2 Q HA 0.776 5.117 4.340 0.001 0.000 0.271 2 Q C -1.300 174.807 176.000 0.179 0.000 1.077 2 Q CA -1.021 54.887 55.803 0.176 0.000 0.820 2 Q CB 2.991 31.842 28.738 0.188 0.000 1.347 2 Q HN 0.466 nan 8.270 nan 0.000 0.444 3 R N 0.780 121.431 120.500 0.251 0.000 2.534 3 R HA 0.404 4.745 4.340 0.001 0.000 0.301 3 R C -0.607 175.788 176.300 0.158 0.000 0.961 3 R CA -0.635 55.575 56.100 0.184 0.000 0.871 3 R CB 2.144 32.544 30.300 0.166 0.000 1.170 3 R HN 0.485 nan 8.270 nan 0.000 0.446 4 T N 4.048 118.656 114.554 0.090 0.000 2.913 4 T HA 0.254 4.604 4.350 0.001 0.000 0.297 4 T C -2.067 172.619 174.700 -0.024 0.000 1.029 4 T CA -1.470 60.629 62.100 -0.002 0.000 1.104 4 T CB 0.717 69.608 68.868 0.038 0.000 0.964 4 T HN 0.348 nan 8.240 nan 0.000 0.532 5 P HA 0.273 nan 4.420 nan 0.000 0.275 5 P C -0.843 176.466 177.300 0.016 0.000 1.228 5 P CA -0.434 62.656 63.100 -0.018 0.000 0.786 5 P CB 0.782 32.325 31.700 -0.262 0.000 0.927 6 K N 2.319 122.761 120.400 0.070 0.000 2.098 6 K HA 0.578 4.898 4.320 0.001 0.000 0.261 6 K C -0.032 176.602 176.600 0.057 0.000 0.987 6 K CA -0.619 55.704 56.287 0.061 0.000 0.916 6 K CB 0.765 33.310 32.500 0.075 0.000 1.039 6 K HN 0.455 nan 8.250 nan 0.000 0.455 7 I N 2.033 122.647 120.570 0.073 0.000 2.533 7 I HA 0.220 4.391 4.170 0.001 0.000 0.290 7 I C -0.834 175.380 176.117 0.161 0.000 1.056 7 I CA -0.718 60.640 61.300 0.097 0.000 1.057 7 I CB 2.075 40.108 38.000 0.056 0.000 1.240 7 I HN 0.413 nan 8.210 nan 0.000 0.423 8 Q N 5.135 125.091 119.800 0.259 0.000 2.323 8 Q HA 0.612 4.953 4.340 0.001 0.000 0.271 8 Q C -1.452 174.827 176.000 0.466 0.000 1.048 8 Q CA -0.809 55.203 55.803 0.347 0.000 0.792 8 Q CB 3.676 32.629 28.738 0.358 0.000 1.280 8 Q HN 0.405 nan 8.270 nan 0.000 0.441 9 V N 3.703 123.874 119.914 0.428 0.000 2.448 9 V HA 0.638 4.759 4.120 0.001 0.000 0.295 9 V C -0.982 175.441 176.094 0.549 0.000 1.025 9 V CA -0.636 61.865 62.300 0.336 0.000 0.859 9 V CB 0.343 32.326 31.823 0.267 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.431 10 Y N 1.573 121.982 120.300 0.182 0.000 2.750 10 Y HA 0.780 5.330 4.550 0.001 0.000 0.335 10 Y C -0.347 175.572 175.900 0.031 0.000 1.252 10 Y CA -1.306 56.955 58.100 0.268 0.000 1.064 10 Y CB 0.908 39.500 38.460 0.220 0.000 1.321 10 Y HN 0.548 nan 8.280 nan 0.000 0.451 11 S N 0.472 116.342 115.700 0.283 0.000 2.593 11 S HA 0.481 4.952 4.470 0.001 0.000 0.297 11 S C 0.649 175.362 174.600 0.189 0.000 1.112 11 S CA -0.580 57.699 58.200 0.131 0.000 1.043 11 S CB 2.311 65.711 63.200 0.333 0.000 1.054 11 S HN 1.015 nan 8.310 nan 0.000 0.516 12 R N 0.480 121.013 120.500 0.055 0.000 2.075 12 R HA -0.021 4.320 4.340 0.001 0.000 0.232 12 R C 0.048 176.248 176.300 -0.166 0.000 1.126 12 R CA 1.125 57.152 56.100 -0.122 0.000 0.963 12 R CB -0.139 29.950 30.300 -0.352 0.000 0.858 12 R HN 0.772 nan 8.270 nan 0.000 0.435 13 H N -0.554 118.622 119.070 0.178 0.000 2.710 13 H HA 0.370 4.926 4.556 0.001 0.000 0.361 13 H C -2.335 173.093 175.328 0.167 0.000 1.175 13 H CA -2.923 53.209 56.048 0.141 0.000 1.206 13 H CB 1.084 30.915 29.762 0.116 0.000 1.750 13 H HN 0.006 nan 8.280 nan 0.000 0.553 14 P HA 0.028 nan 4.420 nan 0.000 0.264 14 P C -0.583 176.852 177.300 0.225 0.000 1.183 14 P CA 0.046 63.275 63.100 0.215 0.000 0.763 14 P CB 0.360 32.147 31.700 0.145 0.000 0.807 15 A N 3.055 126.039 122.820 0.272 0.000 2.488 15 A HA 0.229 4.549 4.320 0.001 0.000 0.249 15 A C 0.261 177.943 177.584 0.164 0.000 1.083 15 A CA 0.279 52.490 52.037 0.292 0.000 0.768 15 A CB -0.373 18.918 19.000 0.486 0.000 1.017 15 A HN 0.611 nan 8.150 nan 0.000 0.496 16 E N 3.313 123.575 120.200 0.103 0.000 2.361 16 E HA 0.133 4.484 4.350 0.001 0.000 0.270 16 E C -1.035 175.576 176.600 0.020 0.000 0.911 16 E CA -0.789 55.644 56.400 0.055 0.000 0.818 16 E CB 0.547 30.268 29.700 0.034 0.000 1.332 16 E HN 0.771 nan 8.360 nan 0.000 0.402 17 N N 2.295 121.018 118.700 0.038 0.000 2.293 17 N HA -0.007 4.733 4.740 0.001 0.000 0.253 17 N C 1.076 176.581 175.510 -0.008 0.000 1.248 17 N CA 1.903 54.967 53.050 0.023 0.000 0.845 17 N CB 0.854 39.367 38.487 0.044 0.000 1.073 17 N HN 0.938 nan 8.380 nan 0.000 0.464 18 G N 0.484 109.266 108.800 -0.029 0.000 2.205 18 G HA2 -0.325 3.635 3.960 0.001 0.000 0.261 18 G HA3 -0.325 3.635 3.960 0.001 0.000 0.261 18 G C 0.249 175.114 174.900 -0.058 0.000 0.980 18 G CA 0.692 45.771 45.100 -0.035 0.000 0.632 18 G HN 0.606 nan 8.290 nan 0.000 0.533 19 K N 1.248 121.601 120.400 -0.078 0.000 2.240 19 K HA 0.631 4.951 4.320 0.001 0.000 0.271 19 K C 0.553 177.065 176.600 -0.147 0.000 1.018 19 K CA 0.105 56.343 56.287 -0.083 0.000 0.874 19 K CB 1.261 33.731 32.500 -0.050 0.000 1.098 19 K HN 0.187 nan 8.250 nan 0.000 0.458 20 S N 3.587 119.211 115.700 -0.127 0.000 2.552 20 S HA 0.105 4.576 4.470 0.001 0.000 0.289 20 S C -0.177 174.344 174.600 -0.131 0.000 1.304 20 S CA -0.009 58.090 58.200 -0.168 0.000 1.063 20 S CB 0.055 63.187 63.200 -0.113 0.000 0.848 20 S HN 0.742 nan 8.310 nan 0.000 0.499 21 N N 1.721 120.290 118.700 -0.219 0.000 3.418 21 N HA 0.510 5.250 4.740 0.001 0.000 0.316 21 N C -2.060 173.479 175.510 0.050 0.000 1.601 21 N CA -0.567 52.491 53.050 0.014 0.000 0.805 21 N CB 0.779 39.213 38.487 -0.089 0.000 1.873 21 N HN 0.529 nan 8.380 nan 0.000 0.615 22 F N 0.995 121.090 119.950 0.241 0.000 2.518 22 F HA 0.471 4.998 4.527 0.001 0.000 0.323 22 F C -0.185 175.570 175.800 -0.075 0.000 1.129 22 F CA -0.743 57.336 58.000 0.132 0.000 0.920 22 F CB 1.590 40.583 39.000 -0.011 0.000 1.160 22 F HN 0.210 nan 8.300 nan 0.000 0.440 23 L N 5.412 126.411 121.223 -0.372 0.000 2.264 23 L HA 0.527 4.868 4.340 0.001 0.000 0.289 23 L C -0.881 175.714 176.870 -0.460 0.000 1.044 23 L CA -0.139 54.128 54.840 -0.956 0.000 0.807 23 L CB 0.262 41.329 42.059 -1.653 0.000 1.192 23 L HN 0.451 nan 8.230 nan 0.000 0.425 24 N N 3.740 122.119 118.700 -0.536 0.000 2.370 24 N HA 0.460 5.200 4.740 0.001 0.000 0.303 24 N C -1.473 173.789 175.510 -0.413 0.000 1.103 24 N CA -0.344 52.421 53.050 -0.474 0.000 0.848 24 N CB 1.936 39.895 38.487 -0.881 0.000 1.235 24 N HN 0.637 nan 8.380 nan 0.000 0.496 25 c N 2.976 121.525 118.600 -0.085 0.000 2.383 25 c HA 0.418 4.989 4.570 0.001 0.000 0.330 25 c C -1.224 173.046 174.090 0.300 0.000 1.168 25 c CA -0.737 55.642 56.329 0.082 0.000 1.374 25 c CB -1.102 41.444 42.510 0.059 0.000 2.014 25 c HN 0.686 nan 8.230 nan 0.000 0.439 26 Y N 6.655 127.108 120.300 0.255 0.000 2.342 26 Y HA 0.605 5.155 4.550 0.001 0.000 0.338 26 Y C -0.103 175.969 175.900 0.287 0.000 0.965 26 Y CA -0.589 57.706 58.100 0.324 0.000 1.159 26 Y CB 1.265 39.971 38.460 0.410 0.000 1.157 26 Y HN 0.663 nan 8.280 nan 0.000 0.486 27 V N 3.518 123.420 119.914 -0.019 0.000 2.513 27 V HA 0.951 5.072 4.120 0.001 0.000 0.299 27 V C -0.471 175.613 176.094 -0.017 0.000 1.035 27 V CA -0.300 61.995 62.300 -0.008 0.000 0.889 27 V CB 0.900 32.723 31.823 0.000 0.000 0.988 27 V HN 0.845 nan 8.190 nan 0.000 0.440 28 S N 1.456 117.203 115.700 0.080 0.000 2.656 28 S HA 0.824 5.295 4.470 0.001 0.000 0.273 28 S C 0.639 175.357 174.600 0.197 0.000 1.168 28 S CA -0.005 58.248 58.200 0.089 0.000 0.817 28 S CB 1.083 64.162 63.200 -0.201 0.000 1.146 28 S HN 2.606 nan 8.310 nan 0.000 0.475 29 G N 0.307 109.155 108.800 0.080 0.000 2.168 29 G HA2 -0.209 3.752 3.960 0.001 0.000 0.257 29 G HA3 -0.209 3.752 3.960 0.001 0.000 0.257 29 G C -0.187 174.790 174.900 0.129 0.000 0.997 29 G CA 0.798 45.946 45.100 0.079 0.000 0.708 29 G HN 1.631 nan 8.290 nan 0.000 0.520 30 F N -1.122 118.877 119.950 0.082 0.000 2.440 30 F HA 0.912 5.439 4.527 0.001 0.000 0.328 30 F C 0.100 176.076 175.800 0.292 0.000 1.070 30 F CA -1.746 56.282 58.000 0.046 0.000 1.011 30 F CB 1.510 40.377 39.000 -0.221 0.000 1.226 30 F HN 0.192 nan 8.300 nan 0.000 0.491 31 H N 1.271 120.611 119.070 0.451 0.000 3.151 31 H HA 0.280 4.837 4.556 0.001 0.000 0.333 31 H C -3.049 172.567 175.328 0.480 0.000 1.093 31 H CA -1.425 54.903 56.048 0.467 0.000 1.342 31 H CB 2.893 32.778 29.762 0.204 0.000 1.983 31 H HN 0.508 nan 8.280 nan 0.000 0.503 32 P HA -0.002 nan 4.420 nan 0.000 0.282 32 P C 0.723 178.177 177.300 0.256 0.000 1.286 32 P CA 0.059 63.294 63.100 0.225 0.000 0.777 32 P CB 0.848 32.625 31.700 0.129 0.000 1.184 33 S N -2.202 113.381 115.700 -0.194 0.000 2.428 33 S HA -0.048 4.423 4.470 0.001 0.000 0.230 33 S C 0.576 175.166 174.600 -0.016 0.000 1.014 33 S CA 0.354 58.282 58.200 -0.453 0.000 0.957 33 S CB -0.881 61.544 63.200 -1.291 0.000 0.784 33 S HN 0.355 nan 8.310 nan 0.000 0.499 34 D N 1.679 122.049 120.400 -0.051 0.000 2.493 34 D HA 0.418 5.059 4.640 0.001 0.000 0.240 34 D C -0.395 175.888 176.300 -0.027 0.000 1.142 34 D CA 0.615 54.579 54.000 -0.060 0.000 0.872 34 D CB 0.724 41.465 40.800 -0.099 0.000 1.173 34 D HN 0.422 nan 8.370 nan 0.000 0.467 35 I N 0.832 121.362 120.570 -0.067 0.000 2.842 35 I HA 0.167 4.337 4.170 0.001 0.000 0.297 35 I C -1.452 174.580 176.117 -0.142 0.000 1.380 35 I CA -0.663 60.557 61.300 -0.133 0.000 1.018 35 I CB 2.312 40.077 38.000 -0.392 0.000 1.311 35 I HN 0.148 nan 8.210 nan 0.000 0.439 36 E N 5.739 125.837 120.200 -0.169 0.000 2.176 36 E HA 0.662 5.012 4.350 0.001 0.000 0.267 36 E C -1.967 174.462 176.600 -0.284 0.000 0.893 36 E CA -0.612 55.682 56.400 -0.176 0.000 0.761 36 E CB 2.015 31.645 29.700 -0.116 0.000 1.133 36 E HN 0.395 nan 8.360 nan 0.000 0.409 37 V N 4.455 124.103 119.914 -0.443 0.000 2.638 37 V HA 0.409 4.529 4.120 0.001 0.000 0.306 37 V C -0.852 174.976 176.094 -0.443 0.000 1.052 37 V CA -0.919 61.013 62.300 -0.614 0.000 0.885 37 V CB 2.031 33.060 31.823 -1.323 0.000 0.999 37 V HN 0.711 nan 8.190 nan 0.000 0.424 38 D N 3.782 124.027 120.400 -0.258 0.000 2.619 38 D HA 0.603 5.244 4.640 0.001 0.000 0.241 38 D C -0.821 175.421 176.300 -0.097 0.000 1.087 38 D CA -0.327 53.592 54.000 -0.135 0.000 0.851 38 D CB 2.949 43.699 40.800 -0.082 0.000 1.474 38 D HN 0.296 nan 8.370 nan 0.000 0.478 39 L N 1.799 122.991 121.223 -0.051 0.000 2.307 39 L HA 0.498 4.839 4.340 0.001 0.000 0.284 39 L C -0.300 176.573 176.870 0.006 0.000 1.023 39 L CA -0.691 54.131 54.840 -0.030 0.000 0.810 39 L CB 1.108 43.140 42.059 -0.046 0.000 1.231 39 L HN 0.117 nan 8.230 nan 0.000 0.423 40 L N 3.484 124.727 121.223 0.034 0.000 2.330 40 L HA 0.591 4.932 4.340 0.001 0.000 0.271 40 L C -0.345 176.560 176.870 0.057 0.000 1.013 40 L CA -0.748 54.112 54.840 0.034 0.000 0.816 40 L CB 2.059 44.124 42.059 0.010 0.000 1.287 40 L HN 0.502 nan 8.230 nan 0.000 0.435 41 K N 2.506 122.890 120.400 -0.026 0.000 2.535 41 K HA 0.281 4.602 4.320 0.001 0.000 0.253 41 K C -0.557 175.931 176.600 -0.187 0.000 0.953 41 K CA -0.457 55.697 56.287 -0.221 0.000 0.863 41 K CB 0.661 33.106 32.500 -0.092 0.000 1.111 41 K HN 0.679 nan 8.250 nan 0.000 0.431 42 N N 3.137 121.702 118.700 -0.225 0.000 2.735 42 N HA -0.219 4.522 4.740 0.001 0.000 0.248 42 N C 0.547 176.017 175.510 -0.067 0.000 1.083 42 N CA 1.527 54.502 53.050 -0.125 0.000 0.703 42 N CB -1.194 37.227 38.487 -0.111 0.000 1.005 42 N HN 1.118 nan 8.380 nan 0.000 0.550 43 G N -1.056 107.713 108.800 -0.052 0.000 2.225 43 G HA2 -0.315 3.646 3.960 0.001 0.000 0.254 43 G HA3 -0.315 3.646 3.960 0.001 0.000 0.254 43 G C -0.184 174.702 174.900 -0.023 0.000 0.988 43 G CA 0.616 45.699 45.100 -0.028 0.000 0.625 43 G HN 0.560 nan 8.290 nan 0.000 0.527 44 E N 0.518 120.702 120.200 -0.027 0.000 2.231 44 E HA 0.490 4.840 4.350 0.001 0.000 0.277 44 E C 0.389 176.984 176.600 -0.009 0.000 0.999 44 E CA -0.925 55.465 56.400 -0.017 0.000 0.827 44 E CB 1.480 31.171 29.700 -0.016 0.000 1.101 44 E HN 0.321 nan 8.360 nan 0.000 0.393 45 R N 2.833 123.329 120.500 -0.007 0.000 2.537 45 R HA 0.134 4.475 4.340 0.001 0.000 0.280 45 R C -0.393 175.911 176.300 0.006 0.000 1.058 45 R CA -0.143 55.955 56.100 -0.003 0.000 1.057 45 R CB 0.319 30.614 30.300 -0.009 0.000 0.973 45 R HN 0.504 nan 8.270 nan 0.000 0.438 46 I N 4.192 124.771 120.570 0.014 0.000 2.395 46 I HA 0.078 4.249 4.170 0.001 0.000 0.289 46 I C 0.534 176.656 176.117 0.008 0.000 1.023 46 I CA -0.083 61.230 61.300 0.020 0.000 1.350 46 I CB 1.309 39.328 38.000 0.032 0.000 1.409 46 I HN 0.552 nan 8.210 nan 0.000 0.507 47 E N 5.650 125.853 120.200 0.006 0.000 2.349 47 E HA 0.221 4.572 4.350 0.001 0.000 0.262 47 E C -0.232 176.363 176.600 -0.008 0.000 1.088 47 E CA -0.721 55.679 56.400 0.000 0.000 0.899 47 E CB 0.527 30.227 29.700 0.000 0.000 1.044 47 E HN 0.387 nan 8.360 nan 0.000 0.420 48 K N -0.797 119.596 120.400 -0.012 0.000 3.129 48 K HA -0.163 4.157 4.320 0.001 0.000 0.273 48 K C -0.627 175.939 176.600 -0.057 0.000 1.123 48 K CA -0.019 56.251 56.287 -0.030 0.000 0.800 48 K CB -1.722 30.761 32.500 -0.028 0.000 1.238 48 K HN 0.225 nan 8.250 nan 0.000 0.492 49 V N 1.529 121.418 119.914 -0.041 0.000 2.637 49 V HA 0.019 4.140 4.120 0.001 0.000 0.296 49 V C 0.983 176.986 176.094 -0.151 0.000 1.046 49 V CA 0.357 62.613 62.300 -0.073 0.000 1.066 49 V CB 1.156 32.993 31.823 0.024 0.000 0.968 49 V HN 0.166 nan 8.190 nan 0.000 0.483 50 E N 2.792 122.744 120.200 -0.413 0.000 2.222 50 E HA 0.641 4.992 4.350 0.001 0.000 0.267 50 E C -1.141 175.047 176.600 -0.686 0.000 0.963 50 E CA -0.673 55.359 56.400 -0.612 0.000 0.837 50 E CB 1.872 31.101 29.700 -0.786 0.000 1.183 50 E HN 0.961 nan 8.360 nan 0.000 0.403 51 H N -2.227 116.569 119.070 -0.455 0.000 2.980 51 H HA 0.426 4.983 4.556 0.002 0.000 0.367 51 H C -0.714 174.568 175.328 -0.077 0.000 1.206 51 H CA -1.052 54.741 56.048 -0.425 0.000 1.126 51 H CB 0.731 29.822 29.762 -1.118 0.000 1.838 51 H HN 0.409 nan 8.280 nan 0.000 0.552 52 S N 0.555 116.392 115.700 0.228 0.000 2.617 52 S HA 0.148 4.618 4.470 0.001 0.000 0.259 52 S C -0.315 174.413 174.600 0.213 0.000 1.301 52 S CA -0.729 57.594 58.200 0.204 0.000 0.984 52 S CB 0.397 63.722 63.200 0.209 0.000 0.954 52 S HN 0.693 nan 8.310 nan 0.000 0.572 53 D N 0.830 121.306 120.400 0.126 0.000 2.304 53 D HA 0.203 4.844 4.640 0.001 0.000 0.250 53 D C 0.016 176.348 176.300 0.054 0.000 1.107 53 D CA -0.394 53.663 54.000 0.094 0.000 0.885 53 D CB 0.843 41.673 40.800 0.052 0.000 1.192 53 D HN 0.446 nan 8.370 nan 0.000 0.436 54 L N 2.333 123.581 121.223 0.042 0.000 2.601 54 L HA -0.030 4.311 4.340 0.001 0.000 0.277 54 L C -0.297 176.561 176.870 -0.020 0.000 1.219 54 L CA 1.002 55.846 54.840 0.006 0.000 0.915 54 L CB -0.063 41.988 42.059 -0.012 0.000 1.160 54 L HN 0.264 nan 8.230 nan 0.000 0.494 55 S N 4.105 119.693 115.700 -0.186 0.000 2.720 55 S HA 0.852 5.323 4.470 0.001 0.000 0.287 55 S C -1.011 173.344 174.600 -0.407 0.000 1.168 55 S CA -0.427 57.536 58.200 -0.395 0.000 0.832 55 S CB 1.695 64.514 63.200 -0.635 0.000 1.166 55 S HN 0.538 nan 8.310 nan 0.000 0.493 56 F N -1.374 118.366 119.950 -0.350 0.000 2.662 56 F HA 0.846 5.374 4.527 0.001 0.000 0.312 56 F C -0.277 175.542 175.800 0.032 0.000 1.113 56 F CA -0.987 56.872 58.000 -0.235 0.000 0.951 56 F CB 0.684 39.466 39.000 -0.364 0.000 1.344 56 F HN 0.436 nan 8.300 nan 0.000 0.462 57 S N 0.403 116.287 115.700 0.307 0.000 2.686 57 S HA 0.301 4.772 4.470 0.001 0.000 0.270 57 S C 0.884 175.484 174.600 0.001 0.000 1.194 57 S CA -0.913 57.384 58.200 0.162 0.000 0.990 57 S CB 1.091 64.365 63.200 0.123 0.000 1.029 57 S HN 0.692 nan 8.310 nan 0.000 0.560 58 K N 0.947 121.279 120.400 -0.113 0.000 2.209 58 K HA -0.132 4.188 4.320 0.001 0.000 0.204 58 K C 0.795 177.125 176.600 -0.451 0.000 1.048 58 K CA 1.480 57.596 56.287 -0.284 0.000 0.940 58 K CB -0.287 32.096 32.500 -0.196 0.000 0.729 58 K HN 0.619 nan 8.250 nan 0.000 0.451 59 D N -1.407 118.846 120.400 -0.246 0.000 2.319 59 D HA -0.112 4.529 4.640 0.001 0.000 0.230 59 D C -0.126 176.146 176.300 -0.047 0.000 1.094 59 D CA -0.159 53.734 54.000 -0.179 0.000 0.856 59 D CB -0.465 40.313 40.800 -0.038 0.000 0.915 59 D HN 0.377 nan 8.370 nan 0.000 0.517 60 W N 0.033 121.306 121.300 -0.045 0.000 1.828 60 W HA -0.292 4.369 4.660 0.001 0.000 0.253 60 W C 0.379 176.675 176.519 -0.373 0.000 1.019 60 W CA 0.452 57.648 57.345 -0.250 0.000 0.447 60 W CB -2.390 26.881 29.460 -0.314 0.000 2.033 60 W HN 0.196 nan 8.180 nan 0.000 1.268 61 S N 0.816 116.500 115.700 -0.025 0.000 2.580 61 S HA 0.576 5.047 4.470 0.001 0.000 0.274 61 S C -0.156 174.266 174.600 -0.296 0.000 1.329 61 S CA -0.623 57.499 58.200 -0.130 0.000 1.036 61 S CB 0.790 63.985 63.200 -0.008 0.000 0.919 61 S HN 0.066 nan 8.310 nan 0.000 0.515 62 F N 1.618 121.348 119.950 -0.367 0.000 2.380 62 F HA 0.558 5.086 4.527 0.001 0.000 0.325 62 F C 0.230 175.628 175.800 -0.670 0.000 1.136 62 F CA -0.586 57.047 58.000 -0.611 0.000 1.171 62 F CB 0.668 39.087 39.000 -0.969 0.000 1.230 62 F HN 0.761 nan 8.300 nan 0.000 0.554 63 Y N -0.391 119.851 120.300 -0.096 0.000 2.513 63 Y HA 0.814 5.364 4.550 0.001 0.000 0.340 63 Y C -2.099 173.919 175.900 0.196 0.000 1.055 63 Y CA -1.933 56.170 58.100 0.006 0.000 1.020 63 Y CB 0.933 39.383 38.460 -0.017 0.000 1.301 63 Y HN 0.487 nan 8.280 nan 0.000 0.453 64 L N 3.887 125.379 121.223 0.449 0.000 2.424 64 L HA 0.594 4.935 4.340 0.001 0.000 0.258 64 L C -1.698 175.465 176.870 0.488 0.000 0.995 64 L CA -1.148 53.940 54.840 0.413 0.000 0.821 64 L CB 2.656 44.929 42.059 0.357 0.000 1.383 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 L N 1.715 123.203 121.223 0.441 0.000 2.325 65 L HA 0.557 4.897 4.340 0.001 0.000 0.281 65 L C -1.477 175.612 176.870 0.364 0.000 1.004 65 L CA 0.012 55.142 54.840 0.482 0.000 0.823 65 L CB 1.090 43.385 42.059 0.393 0.000 1.236 65 L HN 0.265 nan 8.230 nan 0.000 0.415 66 Y N 5.455 125.936 120.300 0.302 0.000 2.360 66 Y HA 0.632 5.183 4.550 0.002 0.000 0.337 66 Y C -0.585 175.441 175.900 0.211 0.000 1.039 66 Y CA -0.152 58.073 58.100 0.208 0.000 1.109 66 Y CB 1.430 39.940 38.460 0.084 0.000 1.201 66 Y HN 0.595 nan 8.280 nan 0.000 0.458 67 Y N -0.778 119.589 120.300 0.112 0.000 2.609 67 Y HA 0.812 5.362 4.550 0.000 0.000 0.336 67 Y C -0.913 175.026 175.900 0.066 0.000 1.129 67 Y CA -1.439 56.689 58.100 0.047 0.000 1.040 67 Y CB 1.821 40.310 38.460 0.049 0.000 1.310 67 Y HN 0.521 nan 8.280 nan 0.000 0.460 68 T N 0.474 115.105 114.554 0.128 0.000 2.886 68 T HA 0.282 4.632 4.350 0.001 0.000 0.330 68 T C -1.696 172.969 174.700 -0.057 0.000 1.488 68 T CA -0.676 61.432 62.100 0.015 0.000 1.054 68 T CB 1.608 70.429 68.868 -0.079 0.000 1.348 68 T HN 0.838 nan 8.240 nan 0.000 0.489 69 E N 1.714 121.786 120.200 -0.214 0.000 2.366 69 E HA 0.562 4.913 4.350 0.001 0.000 0.266 69 E C -0.822 175.725 176.600 -0.088 0.000 1.051 69 E CA -0.249 55.883 56.400 -0.446 0.000 0.884 69 E CB 0.581 29.946 29.700 -0.559 0.000 1.006 69 E HN 0.431 nan 8.360 nan 0.000 0.417 70 F N -1.208 118.509 119.950 -0.388 0.000 2.693 70 F HA 0.393 4.921 4.527 0.001 0.000 0.309 70 F C -1.294 174.360 175.800 -0.244 0.000 1.129 70 F CA -1.192 56.624 58.000 -0.306 0.000 0.948 70 F CB 1.107 39.806 39.000 -0.501 0.000 1.315 70 F HN 0.076 nan 8.300 nan 0.000 0.447 71 T N 4.662 118.973 114.554 -0.404 0.000 2.963 71 T HA 0.418 4.769 4.350 0.001 0.000 0.343 71 T C -2.754 171.715 174.700 -0.386 0.000 1.146 71 T CA -1.116 60.720 62.100 -0.439 0.000 1.016 71 T CB 0.869 69.632 68.868 -0.175 0.000 1.046 71 T HN 0.477 nan 8.240 nan 0.000 0.496 72 P HA 0.179 nan 4.420 nan 0.000 0.269 72 P C -0.070 177.269 177.300 0.066 0.000 1.209 72 P CA -0.032 62.984 63.100 -0.139 0.000 0.776 72 P CB 0.773 32.419 31.700 -0.090 0.000 0.876 73 T N -1.793 112.888 114.554 0.212 0.000 2.742 73 T HA 0.290 4.641 4.350 0.001 0.000 0.282 73 T C 0.823 175.621 174.700 0.164 0.000 1.025 73 T CA -0.494 61.692 62.100 0.143 0.000 1.020 73 T CB 1.477 70.414 68.868 0.115 0.000 1.317 73 T HN 0.241 nan 8.240 nan 0.000 0.538 74 E N 0.381 120.644 120.200 0.105 0.000 2.122 74 E HA -0.016 4.334 4.350 0.001 0.000 0.190 74 E C 1.925 178.574 176.600 0.083 0.000 0.977 74 E CA 1.048 57.499 56.400 0.086 0.000 0.820 74 E CB -0.027 29.704 29.700 0.053 0.000 0.770 74 E HN 0.783 nan 8.360 nan 0.000 0.462 75 K N 0.193 120.637 120.400 0.073 0.000 2.044 75 K HA 0.008 4.329 4.320 0.001 0.000 0.204 75 K C 0.425 177.055 176.600 0.051 0.000 1.049 75 K CA 0.467 56.785 56.287 0.051 0.000 0.945 75 K CB -0.305 32.215 32.500 0.034 0.000 0.724 75 K HN -0.161 nan 8.250 nan 0.000 0.440 76 D N 2.884 123.323 120.400 0.066 0.000 2.493 76 D HA 0.006 4.647 4.640 0.001 0.000 0.240 76 D C -0.547 175.755 176.300 0.003 0.000 1.142 76 D CA 0.782 54.775 54.000 -0.012 0.000 0.872 76 D CB 0.756 41.563 40.800 0.013 0.000 1.173 76 D HN 0.272 nan 8.370 nan 0.000 0.467 77 E N 1.447 121.558 120.200 -0.149 0.000 2.171 77 E HA 0.352 4.703 4.350 0.001 0.000 0.271 77 E C -0.844 175.635 176.600 -0.203 0.000 0.916 77 E CA -0.660 55.724 56.400 -0.027 0.000 0.774 77 E CB 1.379 31.080 29.700 0.001 0.000 1.128 77 E HN 0.336 nan 8.360 nan 0.000 0.403 78 Y N 0.663 121.120 120.300 0.260 0.000 2.524 78 Y HA 0.719 5.270 4.550 0.001 0.000 0.344 78 Y C 0.142 176.141 175.900 0.165 0.000 1.012 78 Y CA -0.660 57.538 58.100 0.164 0.000 1.068 78 Y CB 2.250 40.753 38.460 0.073 0.000 1.249 78 Y HN 0.627 nan 8.280 nan 0.000 0.468 79 A N 0.411 123.367 122.820 0.226 0.000 2.581 79 A HA 0.701 5.021 4.320 0.001 0.000 0.290 79 A C -1.920 175.709 177.584 0.076 0.000 1.119 79 A CA -0.738 51.390 52.037 0.152 0.000 0.670 79 A CB 1.151 20.212 19.000 0.101 0.000 1.280 79 A HN 0.819 nan 8.150 nan 0.000 0.425 80 c N 0.496 119.127 118.600 0.052 0.000 2.396 80 c HA 0.826 5.396 4.570 0.001 0.000 0.321 80 c C -0.135 173.944 174.090 -0.019 0.000 1.233 80 c CA -0.459 55.869 56.329 -0.001 0.000 1.440 80 c CB 0.452 42.965 42.510 0.004 0.000 2.110 80 c HN 0.893 nan 8.230 nan 0.000 0.473 81 R N 4.707 125.174 120.500 -0.056 0.000 2.343 81 R HA 0.775 5.116 4.340 0.001 0.000 0.320 81 R C -1.590 174.644 176.300 -0.109 0.000 0.956 81 R CA -0.292 55.771 56.100 -0.062 0.000 0.836 81 R CB 1.234 31.503 30.300 -0.052 0.000 1.151 81 R HN 0.660 nan 8.270 nan 0.000 0.450 82 V N 4.348 124.203 119.914 -0.098 0.000 2.588 82 V HA 0.418 4.538 4.120 0.001 0.000 0.304 82 V C -0.527 175.509 176.094 -0.096 0.000 1.042 82 V CA -0.896 61.323 62.300 -0.135 0.000 0.877 82 V CB 1.873 33.608 31.823 -0.145 0.000 0.996 82 V HN 0.862 nan 8.190 nan 0.000 0.425 83 N N 1.933 120.571 118.700 -0.103 0.000 2.238 83 N HA 0.541 5.282 4.740 0.001 0.000 0.302 83 N C -1.618 173.881 175.510 -0.019 0.000 1.072 83 N CA -0.555 52.463 53.050 -0.053 0.000 0.792 83 N CB 1.576 40.028 38.487 -0.058 0.000 1.425 83 N HN 0.910 nan 8.380 nan 0.000 0.478 84 H N 2.274 121.278 119.070 -0.110 0.000 3.037 84 H HA 0.098 4.654 4.556 0.001 0.000 0.355 84 H C 0.156 175.456 175.328 -0.046 0.000 1.263 84 H CA -0.528 55.458 56.048 -0.103 0.000 1.129 84 H CB 2.057 31.743 29.762 -0.127 0.000 1.861 84 H HN 0.376 nan 8.280 nan 0.000 0.546 85 V N 2.986 122.626 119.914 -0.457 0.000 2.453 85 V HA -0.244 3.877 4.120 0.001 0.000 0.252 85 V C 2.120 178.196 176.094 -0.031 0.000 1.068 85 V CA 3.200 65.364 62.300 -0.225 0.000 1.070 85 V CB -0.700 30.964 31.823 -0.266 0.000 0.664 85 V HN 0.919 nan 8.190 nan 0.000 0.461 86 T N -1.959 112.686 114.554 0.152 0.000 3.035 86 T HA 0.105 4.455 4.350 0.001 0.000 0.268 86 T C 0.635 175.405 174.700 0.116 0.000 1.109 86 T CA 0.396 62.609 62.100 0.189 0.000 1.119 86 T CB -0.432 68.612 68.868 0.294 0.000 0.900 86 T HN 0.402 nan 8.240 nan 0.000 0.503 87 L N 2.350 123.633 121.223 0.100 0.000 2.295 87 L HA 0.408 4.749 4.340 0.001 0.000 0.285 87 L C 1.656 178.541 176.870 0.025 0.000 1.035 87 L CA -0.672 54.200 54.840 0.053 0.000 0.806 87 L CB 1.690 43.774 42.059 0.043 0.000 1.214 87 L HN 0.166 nan 8.230 nan 0.000 0.426 88 S N 1.548 117.258 115.700 0.018 0.000 2.406 88 S HA 0.000 4.471 4.470 0.001 0.000 0.228 88 S C 0.571 175.171 174.600 0.001 0.000 1.020 88 S CA 0.346 58.550 58.200 0.008 0.000 0.965 88 S CB 0.028 63.233 63.200 0.008 0.000 0.798 88 S HN 0.728 nan 8.310 nan 0.000 0.488 89 Q N 0.707 120.508 119.800 0.001 0.000 2.421 89 Q HA 0.509 4.850 4.340 0.001 0.000 0.280 89 Q C -3.142 172.854 176.000 -0.007 0.000 1.085 89 Q CA -2.579 53.221 55.803 -0.005 0.000 0.807 89 Q CB 1.709 30.445 28.738 -0.003 0.000 1.405 89 Q HN 0.072 nan 8.270 nan 0.000 0.419 90 P HA -0.061 nan 4.420 nan 0.000 0.264 90 P C -1.128 176.161 177.300 -0.017 0.000 1.183 90 P CA 0.260 63.346 63.100 -0.023 0.000 0.763 90 P CB 0.446 32.128 31.700 -0.030 0.000 0.807 91 K N 3.900 124.288 120.400 -0.021 0.000 2.213 91 K HA 0.413 4.734 4.320 0.001 0.000 0.270 91 K C -0.725 175.868 176.600 -0.011 0.000 1.002 91 K CA -0.492 55.788 56.287 -0.011 0.000 0.868 91 K CB 0.404 32.899 32.500 -0.009 0.000 1.093 91 K HN 0.404 nan 8.250 nan 0.000 0.454 92 I N 4.631 125.202 120.570 0.001 0.000 2.354 92 I HA 0.241 4.412 4.170 0.001 0.000 0.292 92 I C -0.710 175.425 176.117 0.029 0.000 0.989 92 I CA -1.156 60.150 61.300 0.011 0.000 1.188 92 I CB 1.902 39.909 38.000 0.012 0.000 1.342 92 I HN 0.266 nan 8.210 nan 0.000 0.457 93 V N 6.793 126.734 119.914 0.045 0.000 2.407 93 V HA 0.296 4.416 4.120 0.001 0.000 0.291 93 V C 0.076 176.234 176.094 0.107 0.000 1.018 93 V CA -0.948 61.395 62.300 0.072 0.000 0.842 93 V CB 1.533 33.406 31.823 0.083 0.000 0.996 93 V HN 0.653 nan 8.190 nan 0.000 0.426 94 K N 2.998 123.465 120.400 0.111 0.000 2.237 94 K HA 0.200 4.521 4.320 0.001 0.000 0.270 94 K C -0.552 176.185 176.600 0.230 0.000 1.015 94 K CA -0.444 55.935 56.287 0.153 0.000 0.949 94 K CB 1.174 33.738 32.500 0.106 0.000 0.976 94 K HN 0.668 nan 8.250 nan 0.000 0.472 95 W N 3.784 125.144 121.300 0.100 0.000 2.311 95 W HA 0.072 4.733 4.660 0.002 0.000 0.310 95 W C -0.619 175.974 176.519 0.122 0.000 1.274 95 W CA -0.193 57.222 57.345 0.116 0.000 1.215 95 W CB 0.479 30.019 29.460 0.135 0.000 1.227 95 W HN 0.404 nan 8.180 nan 0.000 0.523 96 D N 6.059 126.250 120.400 -0.349 0.000 2.471 96 D HA 0.135 4.775 4.640 0.001 0.000 0.245 96 D C 1.336 177.241 176.300 -0.657 0.000 1.116 96 D CA -0.512 53.222 54.000 -0.444 0.000 0.853 96 D CB 1.152 41.860 40.800 -0.153 0.000 1.123 96 D HN 0.694 nan 8.370 nan 0.000 0.540 97 R N 2.036 121.972 120.500 -0.940 0.000 2.355 97 R HA -0.066 4.274 4.340 0.001 0.000 0.219 97 R C -0.332 175.871 176.300 -0.161 0.000 1.107 97 R CA 0.883 56.641 56.100 -0.570 0.000 1.021 97 R CB 0.088 30.098 30.300 -0.484 0.000 0.852 97 R HN 0.140 nan 8.270 nan 0.000 0.475 98 D N -0.047 120.262 120.400 -0.152 0.000 2.424 98 D HA 0.193 4.833 4.640 0.001 0.000 0.220 98 D C 0.134 176.423 176.300 -0.019 0.000 1.150 98 D CA 0.251 54.218 54.000 -0.055 0.000 0.831 98 D CB 0.457 41.222 40.800 -0.057 0.000 0.981 98 D HN 0.161 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411