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 3m1b_1_F 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 0.000 176.067 176.117 -0.084 0.000 1.063 1 I CA 0.000 61.214 61.300 -0.143 0.000 1.566 1 I CB 0.000 37.934 38.000 -0.109 0.000 1.214 2 Q N 1.643 121.476 119.800 0.054 0.000 2.293 2 Q HA 0.597 4.930 4.340 -0.011 0.000 0.251 2 Q C -0.915 175.184 176.000 0.165 0.000 0.930 2 Q CA -0.565 55.350 55.803 0.187 0.000 0.893 2 Q CB 1.590 30.438 28.738 0.182 0.000 1.215 2 Q HN 0.478 nan 8.270 nan 0.000 0.425 3 R N 0.659 121.314 120.500 0.258 0.000 2.744 3 R HA 0.359 4.692 4.340 -0.011 0.000 0.279 3 R C -0.615 175.774 176.300 0.149 0.000 0.977 3 R CA -0.551 55.655 56.100 0.176 0.000 0.906 3 R CB 2.198 32.596 30.300 0.164 0.000 1.197 3 R HN 0.488 nan 8.270 nan 0.000 0.463 4 T N 2.954 117.567 114.554 0.098 0.000 2.899 4 T HA 0.266 4.609 4.350 -0.011 0.000 0.295 4 T C -2.137 172.578 174.700 0.026 0.000 1.033 4 T CA -1.389 60.737 62.100 0.043 0.000 1.084 4 T CB 0.947 69.852 68.868 0.061 0.000 0.979 4 T HN 0.298 nan 8.240 nan 0.000 0.532 5 P HA 0.409 nan 4.420 nan 0.000 0.302 5 P C -1.217 176.100 177.300 0.029 0.000 1.307 5 P CA -0.548 62.548 63.100 -0.008 0.000 0.754 5 P CB 0.445 31.992 31.700 -0.255 0.000 1.298 6 K N 0.386 120.801 120.400 0.024 0.000 2.664 6 K HA 0.296 4.610 4.320 -0.011 0.000 0.298 6 K C -1.034 175.582 176.600 0.027 0.000 1.152 6 K CA -0.235 56.075 56.287 0.038 0.000 1.038 6 K CB 0.247 32.789 32.500 0.069 0.000 1.342 6 K HN 0.300 nan 8.250 nan 0.000 0.496 7 I N 2.274 122.857 120.570 0.022 0.000 2.720 7 I HA 0.220 4.384 4.170 -0.011 0.000 0.287 7 I C -0.004 176.176 176.117 0.104 0.000 1.090 7 I CA -0.326 60.994 61.300 0.033 0.000 1.384 7 I CB 1.087 39.093 38.000 0.010 0.000 1.420 7 I HN 0.496 nan 8.210 nan 0.000 0.575 8 Q N 3.659 123.541 119.800 0.137 0.000 2.295 8 Q HA 0.485 4.819 4.340 -0.011 0.000 0.268 8 Q C -1.693 174.367 176.000 0.101 0.000 1.010 8 Q CA -0.631 55.309 55.803 0.228 0.000 0.856 8 Q CB 3.204 32.200 28.738 0.431 0.000 1.349 8 Q HN 0.452 nan 8.270 nan 0.000 0.412 9 V N 2.962 122.966 119.914 0.149 0.000 2.417 9 V HA 0.672 4.786 4.120 -0.011 0.000 0.291 9 V C -1.127 175.045 176.094 0.130 0.000 1.024 9 V CA -0.732 61.552 62.300 -0.027 0.000 0.861 9 V CB 0.444 32.313 31.823 0.077 0.000 0.985 9 V HN 0.723 nan 8.190 nan 0.000 0.436 10 Y N 1.351 121.608 120.300 -0.073 0.000 2.480 10 Y HA 0.686 5.229 4.550 -0.011 0.000 0.329 10 Y C 0.005 175.834 175.900 -0.119 0.000 1.127 10 Y CA -1.210 56.900 58.100 0.017 0.000 1.037 10 Y CB 0.751 39.281 38.460 0.115 0.000 1.320 10 Y HN 0.603 nan 8.280 nan 0.000 0.446 11 S N 2.490 118.282 115.700 0.153 0.000 2.579 11 S HA 0.248 4.712 4.470 -0.011 0.000 0.275 11 S C 0.947 175.687 174.600 0.233 0.000 1.345 11 S CA -0.500 57.805 58.200 0.174 0.000 1.031 11 S CB 1.858 65.284 63.200 0.376 0.000 0.892 11 S HN 0.983 nan 8.310 nan 0.000 0.529 12 R N 0.775 121.381 120.500 0.176 0.000 2.057 12 R HA 0.015 4.349 4.340 -0.011 0.000 0.224 12 R C 0.013 176.242 176.300 -0.119 0.000 1.136 12 R CA 0.770 56.883 56.100 0.021 0.000 0.968 12 R CB -0.205 30.080 30.300 -0.025 0.000 0.863 12 R HN 0.779 nan 8.270 nan 0.000 0.433 13 H N 0.995 120.165 119.070 0.167 0.000 2.458 13 H HA 0.318 4.868 4.556 -0.010 0.000 0.330 13 H C -2.167 173.244 175.328 0.139 0.000 1.111 13 H CA -2.597 53.526 56.048 0.124 0.000 1.245 13 H CB 1.199 31.022 29.762 0.103 0.000 1.456 13 H HN 0.131 nan 8.280 nan 0.000 0.488 14 P HA -0.134 nan 4.420 nan 0.000 0.264 14 P C -0.448 176.966 177.300 0.189 0.000 1.156 14 P CA 0.277 63.491 63.100 0.191 0.000 0.756 14 P CB 0.324 32.105 31.700 0.136 0.000 0.764 15 A N 3.539 126.489 122.820 0.216 0.000 2.553 15 A HA 0.034 4.348 4.320 -0.011 0.000 0.258 15 A C 0.360 178.006 177.584 0.104 0.000 1.069 15 A CA 0.700 52.863 52.037 0.210 0.000 0.767 15 A CB -0.627 18.483 19.000 0.183 0.000 0.997 15 A HN 0.554 nan 8.150 nan 0.000 0.512 16 E N 2.202 122.442 120.200 0.066 0.000 2.278 16 E HA 0.175 4.518 4.350 -0.011 0.000 0.272 16 E C -1.109 175.482 176.600 -0.015 0.000 0.890 16 E CA -0.943 55.469 56.400 0.020 0.000 0.770 16 E CB 1.241 30.946 29.700 0.009 0.000 1.212 16 E HN 0.753 nan 8.360 nan 0.000 0.415 17 N N 1.029 119.727 118.700 -0.003 0.000 2.497 17 N HA 0.141 4.874 4.740 -0.011 0.000 0.268 17 N C 0.876 176.370 175.510 -0.028 0.000 1.171 17 N CA 1.165 54.210 53.050 -0.008 0.000 0.948 17 N CB 1.269 39.762 38.487 0.011 0.000 1.069 17 N HN 0.885 nan 8.380 nan 0.000 0.460 18 G N 0.941 109.715 108.800 -0.043 0.000 2.162 18 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.260 18 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.260 18 G C 0.239 175.098 174.900 -0.069 0.000 0.976 18 G CA 0.710 45.783 45.100 -0.045 0.000 0.655 18 G HN 0.640 nan 8.290 nan 0.000 0.533 19 K N 0.483 120.824 120.400 -0.099 0.000 2.156 19 K HA 0.649 4.962 4.320 -0.011 0.000 0.254 19 K C 0.294 176.793 176.600 -0.169 0.000 0.950 19 K CA -0.193 56.032 56.287 -0.104 0.000 0.849 19 K CB 1.355 33.813 32.500 -0.071 0.000 1.100 19 K HN 0.098 nan 8.250 nan 0.000 0.434 20 S N 2.319 117.937 115.700 -0.137 0.000 2.528 20 S HA 0.241 4.704 4.470 -0.011 0.000 0.277 20 S C -0.836 173.677 174.600 -0.145 0.000 1.297 20 S CA -0.295 57.803 58.200 -0.171 0.000 1.052 20 S CB -0.083 63.043 63.200 -0.123 0.000 0.917 20 S HN 0.751 nan 8.310 nan 0.000 0.492 21 N N 2.812 121.380 118.700 -0.219 0.000 2.815 21 N HA 0.326 5.059 4.740 -0.011 0.000 0.253 21 N C -1.989 173.524 175.510 0.006 0.000 1.202 21 N CA -0.603 52.426 53.050 -0.034 0.000 0.925 21 N CB 0.444 38.925 38.487 -0.011 0.000 1.622 21 N HN 0.400 nan 8.380 nan 0.000 0.497 22 F N 1.670 121.738 119.950 0.196 0.000 2.420 22 F HA 0.420 4.940 4.527 -0.011 0.000 0.352 22 F C 0.242 176.113 175.800 0.119 0.000 1.108 22 F CA -0.713 57.400 58.000 0.188 0.000 1.162 22 F CB 0.946 40.012 39.000 0.111 0.000 1.118 22 F HN 0.352 nan 8.300 nan 0.000 0.510 23 L N 5.013 126.266 121.223 0.050 0.000 2.265 23 L HA 0.421 4.754 4.340 -0.011 0.000 0.288 23 L C -0.811 175.904 176.870 -0.257 0.000 1.058 23 L CA -0.081 54.514 54.840 -0.407 0.000 0.809 23 L CB 0.117 41.424 42.059 -1.254 0.000 1.179 23 L HN 0.487 nan 8.230 nan 0.000 0.429 24 N N 3.539 122.050 118.700 -0.316 0.000 2.361 24 N HA 0.491 5.225 4.740 -0.011 0.000 0.302 24 N C -1.452 173.752 175.510 -0.510 0.000 1.074 24 N CA -0.354 52.502 53.050 -0.322 0.000 0.850 24 N CB 1.797 40.090 38.487 -0.323 0.000 1.228 24 N HN 0.604 nan 8.380 nan 0.000 0.491 25 c N 2.997 121.455 118.600 -0.235 0.000 2.396 25 c HA 0.547 5.111 4.570 -0.011 0.000 0.321 25 c C -1.413 172.729 174.090 0.087 0.000 1.233 25 c CA -0.660 55.587 56.329 -0.136 0.000 1.440 25 c CB -0.639 41.833 42.510 -0.063 0.000 2.110 25 c HN 0.752 nan 8.230 nan 0.000 0.473 26 Y N 5.872 126.149 120.300 -0.038 0.000 2.705 26 Y HA 0.533 5.078 4.550 -0.009 0.000 0.355 26 Y C -0.596 175.402 175.900 0.164 0.000 1.039 26 Y CA -0.605 57.563 58.100 0.113 0.000 1.233 26 Y CB 0.687 39.254 38.460 0.179 0.000 1.103 26 Y HN 0.531 nan 8.280 nan 0.000 0.624 27 V N 5.136 125.037 119.914 -0.022 0.000 2.455 27 V HA 0.484 4.598 4.120 -0.011 0.000 0.273 27 V C -0.190 175.920 176.094 0.026 0.000 1.045 27 V CA 0.169 62.423 62.300 -0.076 0.000 0.976 27 V CB 0.506 32.216 31.823 -0.187 0.000 0.993 27 V HN 0.784 nan 8.190 nan 0.000 0.475 28 S N 2.364 118.102 115.700 0.062 0.000 2.556 28 S HA 0.789 5.252 4.470 -0.011 0.000 0.271 28 S C 0.607 175.350 174.600 0.238 0.000 1.135 28 S CA -0.152 58.112 58.200 0.105 0.000 0.858 28 S CB 1.860 64.841 63.200 -0.366 0.000 1.114 28 S HN 1.696 nan 8.310 nan 0.000 0.468 29 G N 0.505 109.412 108.800 0.177 0.000 2.179 29 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.260 29 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.260 29 G C -0.120 174.855 174.900 0.125 0.000 0.977 29 G CA 0.414 45.590 45.100 0.127 0.000 0.641 29 G HN 1.359 nan 8.290 nan 0.000 0.533 30 F N 0.057 120.035 119.950 0.046 0.000 2.378 30 F HA 0.867 5.387 4.527 -0.013 0.000 0.319 30 F C 0.329 176.231 175.800 0.171 0.000 1.155 30 F CA -1.423 56.553 58.000 -0.040 0.000 1.157 30 F CB 0.803 39.617 39.000 -0.309 0.000 1.252 30 F HN 0.204 nan 8.300 nan 0.000 0.550 31 H N 0.666 119.863 119.070 0.212 0.000 3.123 31 H HA 0.326 4.869 4.556 -0.021 0.000 0.346 31 H C -3.082 172.536 175.328 0.483 0.000 1.138 31 H CA -1.467 54.766 56.048 0.309 0.000 1.273 31 H CB 2.946 32.805 29.762 0.162 0.000 1.926 31 H HN 0.460 nan 8.280 nan 0.000 0.524 32 P HA 0.106 nan 4.420 nan 0.000 0.297 32 P C 0.136 177.530 177.300 0.157 0.000 1.307 32 P CA -0.517 62.668 63.100 0.141 0.000 0.773 32 P CB 0.788 32.592 31.700 0.173 0.000 1.265 33 S N -1.866 113.726 115.700 -0.179 0.000 2.930 33 S HA 0.151 4.614 4.470 -0.011 0.000 0.257 33 S C -0.187 174.371 174.600 -0.069 0.000 1.208 33 S CA -0.219 57.802 58.200 -0.299 0.000 1.233 33 S CB -1.436 61.198 63.200 -0.943 0.000 0.900 33 S HN 0.180 nan 8.310 nan 0.000 0.472 34 D N 1.155 121.584 120.400 0.048 0.000 2.408 34 D HA 0.695 5.329 4.640 -0.011 0.000 0.243 34 D C -0.703 175.604 176.300 0.013 0.000 1.075 34 D CA -0.198 53.799 54.000 -0.006 0.000 0.832 34 D CB 1.351 42.119 40.800 -0.054 0.000 1.162 34 D HN 0.392 nan 8.370 nan 0.000 0.515 35 I N 1.017 121.564 120.570 -0.039 0.000 2.882 35 I HA 0.161 4.324 4.170 -0.011 0.000 0.298 35 I C -1.340 174.703 176.117 -0.122 0.000 1.462 35 I CA -0.573 60.668 61.300 -0.098 0.000 1.000 35 I CB 2.470 40.340 38.000 -0.216 0.000 1.340 35 I HN 0.021 nan 8.210 nan 0.000 0.462 36 E N 4.769 124.880 120.200 -0.147 0.000 2.220 36 E HA 0.426 4.770 4.350 -0.011 0.000 0.256 36 E C -1.493 174.965 176.600 -0.236 0.000 0.881 36 E CA -0.475 55.819 56.400 -0.176 0.000 0.766 36 E CB 2.059 31.681 29.700 -0.131 0.000 1.187 36 E HN 0.282 nan 8.360 nan 0.000 0.419 37 V N 3.614 123.304 119.914 -0.374 0.000 2.644 37 V HA 0.435 4.549 4.120 -0.011 0.000 0.295 37 V C 0.200 176.056 176.094 -0.397 0.000 1.053 37 V CA -0.378 61.656 62.300 -0.443 0.000 0.987 37 V CB 1.591 32.964 31.823 -0.750 0.000 1.006 37 V HN 0.566 nan 8.190 nan 0.000 0.472 38 D N 2.398 122.637 120.400 -0.267 0.000 2.837 38 D HA 0.491 5.125 4.640 -0.011 0.000 0.220 38 D C -1.313 174.908 176.300 -0.132 0.000 1.236 38 D CA -0.343 53.541 54.000 -0.194 0.000 0.838 38 D CB 2.452 43.168 40.800 -0.139 0.000 1.647 38 D HN 0.326 nan 8.370 nan 0.000 0.486 39 L N 2.248 123.410 121.223 -0.101 0.000 2.322 39 L HA 0.587 4.920 4.340 -0.011 0.000 0.281 39 L C -0.496 176.362 176.870 -0.021 0.000 1.014 39 L CA -0.843 53.962 54.840 -0.059 0.000 0.815 39 L CB 1.542 43.558 42.059 -0.072 0.000 1.247 39 L HN 0.129 nan 8.230 nan 0.000 0.421 40 L N 3.299 124.519 121.223 -0.004 0.000 2.349 40 L HA 0.458 4.791 4.340 -0.011 0.000 0.278 40 L C 0.039 176.813 176.870 -0.161 0.000 0.996 40 L CA -0.560 54.251 54.840 -0.048 0.000 0.825 40 L CB 1.921 43.948 42.059 -0.054 0.000 1.243 40 L HN 0.558 nan 8.230 nan 0.000 0.412 41 K N 5.037 125.295 120.400 -0.237 0.000 2.142 41 K HA 0.151 4.464 4.320 -0.011 0.000 0.250 41 K C -0.573 175.840 176.600 -0.311 0.000 1.148 41 K CA -0.157 55.802 56.287 -0.547 0.000 1.040 41 K CB -0.183 32.145 32.500 -0.286 0.000 1.569 41 K HN 0.719 nan 8.250 nan 0.000 0.361 42 N N 2.596 121.128 118.700 -0.279 0.000 2.522 42 N HA -0.163 4.571 4.740 -0.011 0.000 0.281 42 N C 0.425 175.881 175.510 -0.090 0.000 1.267 42 N CA 0.820 53.786 53.050 -0.139 0.000 0.675 42 N CB -0.994 37.428 38.487 -0.109 0.000 0.890 42 N HN 0.950 nan 8.380 nan 0.000 0.542 43 G N 0.536 109.294 108.800 -0.070 0.000 2.225 43 G HA2 -0.340 3.614 3.960 -0.011 0.000 0.272 43 G HA3 -0.340 3.614 3.960 -0.011 0.000 0.272 43 G C -0.097 174.775 174.900 -0.047 0.000 0.996 43 G CA 1.398 46.469 45.100 -0.048 0.000 0.710 43 G HN 0.724 nan 8.290 nan 0.000 0.522 44 E N -0.366 119.800 120.200 -0.057 0.000 2.248 44 E HA 0.479 4.822 4.350 -0.011 0.000 0.267 44 E C 0.542 177.117 176.600 -0.041 0.000 0.877 44 E CA -1.098 55.276 56.400 -0.044 0.000 0.759 44 E CB 1.540 31.216 29.700 -0.040 0.000 1.182 44 E HN 0.311 nan 8.360 nan 0.000 0.418 45 R N 1.378 121.859 120.500 -0.032 0.000 2.873 45 R HA 0.196 4.530 4.340 -0.011 0.000 0.267 45 R C -0.003 176.289 176.300 -0.013 0.000 1.009 45 R CA 0.483 56.565 56.100 -0.029 0.000 1.152 45 R CB 0.276 30.559 30.300 -0.029 0.000 1.047 45 R HN 0.457 nan 8.270 nan 0.000 0.470 46 I N 1.520 122.084 120.570 -0.010 0.000 2.468 46 I HA 0.077 4.241 4.170 -0.011 0.000 0.285 46 I C 0.913 177.030 176.117 -0.000 0.000 1.039 46 I CA -0.397 60.907 61.300 0.007 0.000 1.074 46 I CB 2.064 40.078 38.000 0.023 0.000 1.228 46 I HN 0.619 nan 8.210 nan 0.000 0.436 47 E N 4.320 124.523 120.200 0.006 0.000 2.158 47 E HA -0.114 4.229 4.350 -0.011 0.000 0.191 47 E C 1.588 178.196 176.600 0.012 0.000 0.982 47 E CA 0.667 57.071 56.400 0.007 0.000 0.823 47 E CB -0.127 29.577 29.700 0.007 0.000 0.766 47 E HN 0.638 nan 8.360 nan 0.000 0.468 48 K N 1.605 122.009 120.400 0.008 0.000 2.551 48 K HA 0.238 4.551 4.320 -0.011 0.000 0.204 48 K C 0.639 177.225 176.600 -0.024 0.000 1.033 48 K CA 0.048 56.334 56.287 -0.002 0.000 1.187 48 K CB -0.736 31.764 32.500 -0.001 0.000 0.900 48 K HN -0.052 nan 8.250 nan 0.000 0.499 49 V N 2.582 122.496 119.914 0.001 0.000 2.415 49 V HA 0.146 4.260 4.120 -0.011 0.000 0.267 49 V C 0.102 176.202 176.094 0.011 0.000 1.042 49 V CA -0.528 61.778 62.300 0.010 0.000 1.000 49 V CB 0.358 32.236 31.823 0.093 0.000 1.015 49 V HN 0.608 nan 8.190 nan 0.000 0.478 50 E N 3.258 123.269 120.200 -0.316 0.000 2.250 50 E HA 0.598 4.942 4.350 -0.011 0.000 0.269 50 E C -0.645 175.494 176.600 -0.768 0.000 1.018 50 E CA -0.646 55.452 56.400 -0.504 0.000 0.873 50 E CB 1.473 30.823 29.700 -0.584 0.000 1.134 50 E HN 0.959 nan 8.360 nan 0.000 0.403 51 H N -1.867 116.795 119.070 -0.679 0.000 2.894 51 H HA 0.661 5.211 4.556 -0.010 0.000 0.368 51 H C -0.991 174.232 175.328 -0.176 0.000 1.181 51 H CA -1.047 54.571 56.048 -0.715 0.000 1.146 51 H CB 1.305 30.251 29.762 -1.360 0.000 1.839 51 H HN 0.381 nan 8.280 nan 0.000 0.557 52 S N 0.307 116.027 115.700 0.032 0.000 2.704 52 S HA 0.299 4.763 4.470 -0.011 0.000 0.305 52 S C -0.630 174.085 174.600 0.192 0.000 1.107 52 S CA -1.167 57.070 58.200 0.062 0.000 0.993 52 S CB 1.153 64.399 63.200 0.076 0.000 1.110 52 S HN 0.716 nan 8.310 nan 0.000 0.534 53 D N 0.874 121.352 120.400 0.130 0.000 2.472 53 D HA 0.143 4.776 4.640 -0.011 0.000 0.237 53 D C 0.486 176.858 176.300 0.119 0.000 1.141 53 D CA 0.225 54.303 54.000 0.129 0.000 0.875 53 D CB 0.392 41.236 40.800 0.074 0.000 1.192 53 D HN 0.403 nan 8.370 nan 0.000 0.450 54 L N 1.261 122.538 121.223 0.090 0.000 2.473 54 L HA 0.025 4.358 4.340 -0.011 0.000 0.280 54 L C 0.877 177.742 176.870 -0.009 0.000 1.266 54 L CA 0.985 55.854 54.840 0.047 0.000 0.824 54 L CB 0.417 42.471 42.059 -0.009 0.000 1.091 54 L HN 0.411 nan 8.230 nan 0.000 0.534 55 S N -0.080 115.533 115.700 -0.146 0.000 2.714 55 S HA 0.447 4.910 4.470 -0.011 0.000 0.284 55 S C -1.238 172.780 174.600 -0.969 0.000 1.019 55 S CA -0.821 57.108 58.200 -0.453 0.000 0.856 55 S CB 0.468 63.480 63.200 -0.312 0.000 1.075 55 S HN 0.392 nan 8.310 nan 0.000 0.455 56 F N 1.355 120.983 119.950 -0.535 0.000 2.618 56 F HA 0.920 5.447 4.527 -0.001 0.000 0.332 56 F C 0.448 176.329 175.800 0.136 0.000 1.061 56 F CA -0.710 57.050 58.000 -0.400 0.000 0.974 56 F CB 0.922 39.626 39.000 -0.494 0.000 1.310 56 F HN 0.590 nan 8.300 nan 0.000 0.491 57 S N -0.566 115.372 115.700 0.398 0.000 2.719 57 S HA 0.330 4.793 4.470 -0.011 0.000 0.285 57 S C 0.590 175.196 174.600 0.011 0.000 1.137 57 S CA -0.790 57.535 58.200 0.209 0.000 1.012 57 S CB 1.420 64.726 63.200 0.177 0.000 1.134 57 S HN 0.517 nan 8.310 nan 0.000 0.544 58 K N 0.700 121.054 120.400 -0.078 0.000 2.574 58 K HA -0.028 4.285 4.320 -0.011 0.000 0.193 58 K C 0.915 177.357 176.600 -0.262 0.000 1.035 58 K CA 1.226 57.384 56.287 -0.215 0.000 0.982 58 K CB -1.306 31.112 32.500 -0.137 0.000 0.795 58 K HN 0.827 nan 8.250 nan 0.000 0.491 59 D N -2.717 117.604 120.400 -0.131 0.000 2.354 59 D HA -0.076 4.558 4.640 -0.011 0.000 0.209 59 D C 0.664 177.002 176.300 0.063 0.000 1.015 59 D CA 0.057 54.040 54.000 -0.029 0.000 0.867 59 D CB -0.193 40.627 40.800 0.033 0.000 0.933 59 D HN 0.509 nan 8.370 nan 0.000 0.520 60 W N 0.200 121.456 121.300 -0.073 0.000 0.882 60 W HA -0.266 4.400 4.660 0.010 0.000 0.228 60 W C 0.315 176.580 176.519 -0.423 0.000 0.954 60 W CA 0.542 57.700 57.345 -0.313 0.000 0.359 60 W CB -2.051 27.197 29.460 -0.355 0.000 1.954 60 W HN 0.163 nan 8.180 nan 0.000 1.129 61 S N 1.713 117.404 115.700 -0.014 0.000 2.533 61 S HA 0.433 4.897 4.470 -0.011 0.000 0.282 61 S C 0.105 174.613 174.600 -0.152 0.000 1.304 61 S CA -0.434 57.733 58.200 -0.057 0.000 1.063 61 S CB 0.397 63.623 63.200 0.043 0.000 0.881 61 S HN 0.080 nan 8.310 nan 0.000 0.493 62 F N 2.136 121.923 119.950 -0.271 0.000 2.408 62 F HA 0.508 5.022 4.527 -0.022 0.000 0.303 62 F C 0.500 176.041 175.800 -0.432 0.000 1.268 62 F CA -0.116 57.595 58.000 -0.482 0.000 1.218 62 F CB 0.315 38.826 39.000 -0.814 0.000 1.283 62 F HN 0.807 nan 8.300 nan 0.000 0.545 63 Y N -1.398 118.943 120.300 0.069 0.000 2.641 63 Y HA 0.727 5.273 4.550 -0.007 0.000 0.333 63 Y C -2.021 174.040 175.900 0.270 0.000 1.174 63 Y CA -1.853 56.320 58.100 0.122 0.000 1.057 63 Y CB 0.993 39.456 38.460 0.005 0.000 1.322 63 Y HN 0.609 nan 8.280 nan 0.000 0.457 64 L N 2.369 123.895 121.223 0.504 0.000 2.506 64 L HA 0.678 5.011 4.340 -0.011 0.000 0.257 64 L C -2.060 175.105 176.870 0.492 0.000 0.964 64 L CA -1.126 53.990 54.840 0.461 0.000 0.836 64 L CB 2.603 44.902 42.059 0.400 0.000 1.384 64 L HN 0.857 nan 8.230 nan 0.000 0.410 65 L N 2.812 124.301 121.223 0.443 0.000 2.356 65 L HA 0.560 4.894 4.340 -0.011 0.000 0.277 65 L C -1.688 175.371 176.870 0.316 0.000 0.996 65 L CA 0.015 55.092 54.840 0.395 0.000 0.822 65 L CB 1.563 43.807 42.059 0.308 0.000 1.256 65 L HN 0.416 nan 8.230 nan 0.000 0.413 66 Y N 4.555 124.984 120.300 0.214 0.000 2.393 66 Y HA 0.626 5.168 4.550 -0.013 0.000 0.341 66 Y C -0.958 175.034 175.900 0.153 0.000 0.988 66 Y CA -0.248 57.943 58.100 0.151 0.000 1.078 66 Y CB 1.851 40.334 38.460 0.039 0.000 1.203 66 Y HN 0.554 nan 8.280 nan 0.000 0.453 67 Y N -0.360 120.009 120.300 0.114 0.000 2.504 67 Y HA 0.708 5.251 4.550 -0.012 0.000 0.344 67 Y C -1.095 174.866 175.900 0.102 0.000 1.023 67 Y CA -1.307 56.835 58.100 0.071 0.000 1.020 67 Y CB 1.716 40.218 38.460 0.069 0.000 1.282 67 Y HN 0.469 nan 8.280 nan 0.000 0.454 68 T N 2.371 117.006 114.554 0.135 0.000 2.879 68 T HA 0.291 4.634 4.350 -0.011 0.000 0.290 68 T C -1.386 173.342 174.700 0.046 0.000 0.993 68 T CA -0.536 61.579 62.100 0.025 0.000 0.975 68 T CB 1.005 69.802 68.868 -0.118 0.000 0.981 68 T HN 0.878 nan 8.240 nan 0.000 0.439 69 E N 4.410 124.550 120.200 -0.099 0.000 2.259 69 E HA 0.533 4.877 4.350 -0.011 0.000 0.281 69 E C -0.792 175.779 176.600 -0.047 0.000 1.037 69 E CA -0.540 55.599 56.400 -0.434 0.000 0.854 69 E CB 0.335 29.475 29.700 -0.933 0.000 1.051 69 E HN 0.493 nan 8.360 nan 0.000 0.409 70 F N 0.790 120.558 119.950 -0.303 0.000 2.668 70 F HA 0.518 5.039 4.527 -0.010 0.000 0.309 70 F C -1.423 174.288 175.800 -0.149 0.000 1.117 70 F CA -1.203 56.678 58.000 -0.200 0.000 0.951 70 F CB 1.342 40.190 39.000 -0.252 0.000 1.323 70 F HN 0.100 nan 8.300 nan 0.000 0.451 71 T N 3.899 118.258 114.554 -0.326 0.000 2.791 71 T HA 0.633 4.977 4.350 -0.011 0.000 0.288 71 T C -2.838 171.717 174.700 -0.242 0.000 0.999 71 T CA -1.038 60.837 62.100 -0.375 0.000 0.952 71 T CB 1.442 70.217 68.868 -0.155 0.000 0.938 71 T HN 0.494 nan 8.240 nan 0.000 0.444 72 P HA 0.623 nan 4.420 nan 0.000 0.293 72 P C -0.838 176.521 177.300 0.097 0.000 1.291 72 P CA -0.549 62.582 63.100 0.052 0.000 0.867 72 P CB 1.352 33.100 31.700 0.080 0.000 1.074 73 T N 0.232 114.893 114.554 0.179 0.000 2.926 73 T HA 0.221 4.565 4.350 -0.011 0.000 0.289 73 T C 0.939 175.721 174.700 0.137 0.000 1.054 73 T CA -0.203 61.967 62.100 0.117 0.000 1.015 73 T CB 1.603 70.522 68.868 0.086 0.000 1.167 73 T HN 0.277 nan 8.240 nan 0.000 0.526 74 E N 0.738 120.987 120.200 0.083 0.000 2.338 74 E HA 0.008 4.352 4.350 -0.011 0.000 0.197 74 E C 2.270 178.907 176.600 0.062 0.000 1.007 74 E CA 1.356 57.794 56.400 0.063 0.000 0.849 74 E CB -0.320 29.398 29.700 0.030 0.000 0.774 74 E HN 0.665 nan 8.360 nan 0.000 0.506 75 K N 0.897 121.334 120.400 0.062 0.000 2.026 75 K HA -0.070 4.243 4.320 -0.011 0.000 0.208 75 K C 0.715 177.347 176.600 0.053 0.000 1.048 75 K CA 1.632 57.947 56.287 0.046 0.000 0.929 75 K CB -0.929 31.594 32.500 0.037 0.000 0.713 75 K HN 0.206 nan 8.250 nan 0.000 0.439 76 D N 1.357 121.812 120.400 0.093 0.000 2.371 76 D HA 0.366 4.999 4.640 -0.011 0.000 0.256 76 D C -0.033 176.328 176.300 0.102 0.000 1.193 76 D CA 0.496 54.532 54.000 0.059 0.000 0.881 76 D CB 0.831 41.724 40.800 0.154 0.000 1.143 76 D HN 0.625 nan 8.370 nan 0.000 0.473 77 E N 2.337 122.518 120.200 -0.032 0.000 2.204 77 E HA 0.435 4.779 4.350 -0.011 0.000 0.276 77 E C -1.334 175.220 176.600 -0.077 0.000 0.974 77 E CA -0.669 55.767 56.400 0.060 0.000 0.815 77 E CB 1.176 30.897 29.700 0.036 0.000 1.119 77 E HN 0.447 nan 8.360 nan 0.000 0.393 78 Y N -0.097 120.361 120.300 0.263 0.000 2.350 78 Y HA 0.641 5.184 4.550 -0.011 0.000 0.338 78 Y C 0.321 176.303 175.900 0.137 0.000 0.961 78 Y CA -0.464 57.731 58.100 0.159 0.000 1.100 78 Y CB 2.424 40.935 38.460 0.085 0.000 1.179 78 Y HN 0.851 nan 8.280 nan 0.000 0.454 79 A N 1.610 124.523 122.820 0.157 0.000 2.475 79 A HA 0.659 4.972 4.320 -0.011 0.000 0.301 79 A C -1.641 175.958 177.584 0.025 0.000 1.059 79 A CA -0.699 51.396 52.037 0.097 0.000 0.710 79 A CB 1.242 20.282 19.000 0.066 0.000 1.288 79 A HN 0.816 nan 8.150 nan 0.000 0.408 80 c N 2.746 121.349 118.600 0.006 0.000 2.264 80 c HA 0.639 5.203 4.570 -0.011 0.000 0.322 80 c C 0.231 174.292 174.090 -0.050 0.000 1.210 80 c CA -0.540 55.764 56.329 -0.042 0.000 1.539 80 c CB -0.736 41.740 42.510 -0.056 0.000 2.167 80 c HN 0.818 nan 8.230 nan 0.000 0.463 81 R N 4.502 124.961 120.500 -0.070 0.000 2.349 81 R HA 0.734 5.067 4.340 -0.011 0.000 0.299 81 R C -1.330 174.905 176.300 -0.109 0.000 1.027 81 R CA -0.101 55.956 56.100 -0.073 0.000 0.958 81 R CB 1.250 31.512 30.300 -0.063 0.000 1.047 81 R HN 0.635 nan 8.270 nan 0.000 0.468 82 V N 3.452 123.306 119.914 -0.100 0.000 2.760 82 V HA 0.291 4.404 4.120 -0.011 0.000 0.309 82 V C -0.878 175.159 176.094 -0.095 0.000 1.077 82 V CA -1.066 61.156 62.300 -0.130 0.000 0.910 82 V CB 2.098 33.826 31.823 -0.159 0.000 1.008 82 V HN 0.749 nan 8.190 nan 0.000 0.424 83 N N 2.036 120.678 118.700 -0.096 0.000 2.483 83 N HA 0.400 5.133 4.740 -0.011 0.000 0.267 83 N C -0.933 174.563 175.510 -0.022 0.000 0.998 83 N CA -0.374 52.644 53.050 -0.054 0.000 0.918 83 N CB 0.971 39.421 38.487 -0.061 0.000 1.215 83 N HN 0.910 nan 8.380 nan 0.000 0.500 84 H N 1.887 120.898 119.070 -0.099 0.000 2.713 84 H HA 0.341 4.890 4.556 -0.012 0.000 0.340 84 H C 0.795 176.106 175.328 -0.027 0.000 1.271 84 H CA -0.622 55.382 56.048 -0.074 0.000 1.306 84 H CB 1.654 31.373 29.762 -0.072 0.000 1.839 84 H HN 0.299 nan 8.280 nan 0.000 0.627 85 V N -0.627 118.945 119.914 -0.570 0.000 3.306 85 V HA -0.064 4.050 4.120 -0.011 0.000 0.264 85 V C 1.770 177.847 176.094 -0.029 0.000 1.149 85 V CA 1.301 63.435 62.300 -0.277 0.000 1.143 85 V CB -1.091 30.541 31.823 -0.318 0.000 0.767 85 V HN 0.774 nan 8.190 nan 0.000 0.476 86 T N -1.149 113.547 114.554 0.237 0.000 3.160 86 T HA 0.309 4.652 4.350 -0.011 0.000 0.257 86 T C 0.393 175.172 174.700 0.132 0.000 1.147 86 T CA 0.343 62.586 62.100 0.238 0.000 1.064 86 T CB -0.469 68.587 68.868 0.313 0.000 0.949 86 T HN 0.400 nan 8.240 nan 0.000 0.526 87 L N 1.234 122.513 121.223 0.093 0.000 2.333 87 L HA 0.376 4.709 4.340 -0.011 0.000 0.280 87 L C 1.066 177.947 176.870 0.018 0.000 1.004 87 L CA -0.716 54.153 54.840 0.048 0.000 0.820 87 L CB 2.020 44.103 42.059 0.041 0.000 1.247 87 L HN 0.054 nan 8.230 nan 0.000 0.416 88 S N 1.737 117.446 115.700 0.015 0.000 2.382 88 S HA -0.128 4.335 4.470 -0.011 0.000 0.228 88 S C 0.107 174.705 174.600 -0.003 0.000 1.027 88 S CA 0.918 59.121 58.200 0.004 0.000 0.991 88 S CB -0.177 63.026 63.200 0.006 0.000 0.823 88 S HN 0.710 nan 8.310 nan 0.000 0.469 89 Q N -0.757 119.042 119.800 -0.002 0.000 2.482 89 Q HA 0.511 4.844 4.340 -0.011 0.000 0.286 89 Q C -3.398 172.596 176.000 -0.010 0.000 1.007 89 Q CA -2.410 53.387 55.803 -0.010 0.000 0.801 89 Q CB -0.044 28.688 28.738 -0.010 0.000 1.455 89 Q HN -0.118 nan 8.270 nan 0.000 0.398 90 P HA 0.012 nan 4.420 nan 0.000 0.267 90 P C -0.801 176.487 177.300 -0.020 0.000 1.200 90 P CA -0.183 62.901 63.100 -0.026 0.000 0.772 90 P CB 0.625 32.301 31.700 -0.039 0.000 0.855 91 K N 3.073 123.459 120.400 -0.022 0.000 2.206 91 K HA 0.465 4.779 4.320 -0.011 0.000 0.264 91 K C -0.277 176.314 176.600 -0.015 0.000 0.967 91 K CA -0.817 55.462 56.287 -0.013 0.000 0.844 91 K CB -0.013 32.483 32.500 -0.006 0.000 1.099 91 K HN 0.374 nan 8.250 nan 0.000 0.441 92 I N 2.942 123.509 120.570 -0.005 0.000 2.353 92 I HA 0.476 4.640 4.170 -0.011 0.000 0.293 92 I C -0.328 175.799 176.117 0.018 0.000 0.992 92 I CA -0.963 60.337 61.300 0.001 0.000 1.268 92 I CB 1.761 39.763 38.000 0.003 0.000 1.387 92 I HN 0.210 nan 8.210 nan 0.000 0.478 93 V N 5.149 125.080 119.914 0.029 0.000 2.531 93 V HA 0.272 4.385 4.120 -0.011 0.000 0.301 93 V C 0.249 176.396 176.094 0.088 0.000 1.034 93 V CA -0.799 61.533 62.300 0.054 0.000 0.865 93 V CB 1.898 33.754 31.823 0.054 0.000 0.995 93 V HN 0.690 nan 8.190 nan 0.000 0.424 94 K N 2.340 122.803 120.400 0.105 0.000 2.149 94 K HA 0.240 4.553 4.320 -0.011 0.000 0.245 94 K C -0.733 176.019 176.600 0.254 0.000 1.024 94 K CA -0.502 55.874 56.287 0.148 0.000 0.899 94 K CB 0.968 33.531 32.500 0.105 0.000 1.038 94 K HN 0.731 nan 8.250 nan 0.000 0.496 95 W N 1.946 123.294 121.300 0.079 0.000 2.411 95 W HA 0.322 4.975 4.660 -0.011 0.000 0.317 95 W C -0.937 175.645 176.519 0.105 0.000 1.030 95 W CA -1.449 55.956 57.345 0.099 0.000 1.239 95 W CB 0.707 30.239 29.460 0.121 0.000 1.304 95 W HN 0.604 nan 8.180 nan 0.000 0.437 96 D N 5.108 125.428 120.400 -0.134 0.000 2.339 96 D HA 0.089 4.723 4.640 -0.011 0.000 0.241 96 D C 1.092 176.928 176.300 -0.775 0.000 1.183 96 D CA -0.260 53.536 54.000 -0.340 0.000 0.859 96 D CB 0.834 41.580 40.800 -0.089 0.000 1.067 96 D HN 0.612 nan 8.370 nan 0.000 0.484 97 R N 1.640 121.466 120.500 -1.124 0.000 2.858 97 R HA 0.161 4.495 4.340 -0.011 0.000 0.228 97 R C -0.572 175.550 176.300 -0.298 0.000 1.471 97 R CA 0.059 55.560 56.100 -0.999 0.000 1.342 97 R CB 0.098 29.733 30.300 -1.108 0.000 1.152 97 R HN 0.052 nan 8.270 nan 0.000 0.521 98 D N 0.296 120.586 120.400 -0.183 0.000 3.216 98 D HA 0.115 4.749 4.640 -0.011 0.000 0.348 98 D C -1.109 175.190 176.300 -0.001 0.000 1.407 98 D CA -0.186 53.781 54.000 -0.055 0.000 0.744 98 D CB 0.642 41.402 40.800 -0.067 0.000 1.264 98 D HN 0.202 nan 8.370 nan 0.000 0.543 99 M N 0.000 119.638 119.600 0.063 0.000 2.572 99 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 99 M CA 0.000 55.366 55.300 0.110 0.000 0.988 99 M CB 0.000 32.703 32.600 0.172 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411