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 2po6_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 0.000 176.192 176.117 0.125 0.000 1.063 1 I CA 0.000 61.372 61.300 0.120 0.000 1.566 1 I CB 0.000 38.047 38.000 0.079 0.000 1.214 2 Q N 3.368 123.273 119.800 0.175 0.000 2.013 2 Q HA 0.468 4.808 4.340 -0.001 0.000 0.158 2 Q C 0.011 176.094 176.000 0.138 0.000 0.517 2 Q CA -0.512 55.366 55.803 0.125 0.000 0.753 2 Q CB 0.996 29.784 28.738 0.082 0.000 1.005 2 Q HN 0.616 nan 8.270 nan 0.000 0.393 3 R N 1.142 121.752 120.500 0.183 0.000 2.265 3 R HA 0.339 4.679 4.340 -0.001 0.000 0.319 3 R C -0.747 175.646 176.300 0.154 0.000 1.006 3 R CA 0.013 56.207 56.100 0.156 0.000 0.880 3 R CB 1.634 32.022 30.300 0.147 0.000 1.077 3 R HN 0.032 nan 8.270 nan 0.000 0.454 4 T N 4.678 119.288 114.554 0.093 0.000 2.845 4 T HA 0.379 4.729 4.350 -0.001 0.000 0.288 4 T C -2.224 172.475 174.700 -0.001 0.000 0.980 4 T CA -2.152 59.964 62.100 0.026 0.000 1.071 4 T CB 0.910 69.808 68.868 0.051 0.000 0.941 4 T HN 0.352 nan 8.240 nan 0.000 0.487 5 P HA 0.350 nan 4.420 nan 0.000 0.275 5 P C -1.550 175.733 177.300 -0.029 0.000 1.227 5 P CA -0.411 62.645 63.100 -0.073 0.000 0.781 5 P CB 0.402 31.892 31.700 -0.351 0.000 0.906 6 K N 2.175 122.587 120.400 0.020 0.000 2.592 6 K HA 0.640 4.960 4.320 -0.001 0.000 0.265 6 K C -1.030 175.604 176.600 0.056 0.000 1.006 6 K CA -0.773 55.530 56.287 0.028 0.000 0.907 6 K CB 0.516 33.038 32.500 0.037 0.000 1.309 6 K HN 0.315 nan 8.250 nan 0.000 0.452 7 I N 1.859 122.472 120.570 0.072 0.000 5.595 7 I HA -0.156 4.013 4.170 -0.001 0.000 0.293 7 I C -1.750 174.446 176.117 0.131 0.000 1.815 7 I CA 0.129 61.471 61.300 0.070 0.000 2.037 7 I CB -0.079 37.935 38.000 0.023 0.000 3.364 7 I HN 0.787 nan 8.210 nan 0.000 0.169 8 Q N 3.835 123.766 119.800 0.218 0.000 2.310 8 Q HA 0.712 5.052 4.340 -0.001 0.000 0.270 8 Q C -0.850 175.378 176.000 0.379 0.000 1.025 8 Q CA -0.751 55.229 55.803 0.296 0.000 0.772 8 Q CB 3.449 32.388 28.738 0.336 0.000 1.253 8 Q HN 0.269 nan 8.270 nan 0.000 0.450 9 V N 3.660 123.772 119.914 0.331 0.000 2.435 9 V HA 0.651 4.771 4.120 -0.001 0.000 0.290 9 V C -0.793 175.566 176.094 0.442 0.000 1.030 9 V CA -0.676 61.785 62.300 0.268 0.000 0.881 9 V CB 0.094 32.050 31.823 0.222 0.000 0.983 9 V HN 0.749 nan 8.190 nan 0.000 0.445 10 Y N 1.286 121.690 120.300 0.174 0.000 2.689 10 Y HA 0.790 5.340 4.550 -0.001 0.000 0.333 10 Y C -0.510 175.419 175.900 0.049 0.000 1.208 10 Y CA -1.092 57.132 58.100 0.206 0.000 1.055 10 Y CB 1.302 39.858 38.460 0.161 0.000 1.304 10 Y HN 0.339 nan 8.280 nan 0.000 0.455 11 S N 0.721 116.587 115.700 0.276 0.000 2.593 11 S HA 0.375 4.845 4.470 -0.001 0.000 0.297 11 S C 0.658 175.368 174.600 0.183 0.000 1.112 11 S CA -0.845 57.437 58.200 0.137 0.000 1.043 11 S CB 1.718 65.069 63.200 0.250 0.000 1.054 11 S HN 0.745 nan 8.310 nan 0.000 0.516 12 R N 1.323 121.887 120.500 0.107 0.000 2.073 12 R HA 0.082 4.422 4.340 -0.001 0.000 0.229 12 R C 0.018 176.201 176.300 -0.196 0.000 1.120 12 R CA 1.722 57.793 56.100 -0.048 0.000 0.967 12 R CB -0.531 29.730 30.300 -0.065 0.000 0.862 12 R HN 0.779 nan 8.270 nan 0.000 0.436 13 H N -1.436 117.716 119.070 0.136 0.000 2.771 13 H HA 0.457 5.013 4.556 -0.001 0.000 0.344 13 H C -2.267 173.141 175.328 0.134 0.000 1.260 13 H CA -2.301 53.812 56.048 0.107 0.000 1.276 13 H CB 1.074 30.883 29.762 0.077 0.000 1.881 13 H HN -0.021 nan 8.280 nan 0.000 0.615 14 P HA 0.107 nan 4.420 nan 0.000 0.269 14 P C -1.123 176.303 177.300 0.210 0.000 1.215 14 P CA -0.243 62.980 63.100 0.205 0.000 0.780 14 P CB 0.423 32.208 31.700 0.143 0.000 0.898 15 A N 1.741 124.710 122.820 0.248 0.000 2.395 15 A HA 0.289 4.608 4.320 -0.001 0.000 0.286 15 A C 0.179 177.854 177.584 0.152 0.000 1.193 15 A CA 0.174 52.376 52.037 0.275 0.000 0.852 15 A CB -0.733 18.514 19.000 0.410 0.000 1.118 15 A HN 0.486 nan 8.150 nan 0.000 0.524 16 E N 2.813 123.065 120.200 0.087 0.000 2.185 16 E HA 0.326 4.676 4.350 -0.001 0.000 0.261 16 E C -0.964 175.648 176.600 0.020 0.000 0.879 16 E CA -0.513 55.911 56.400 0.040 0.000 0.756 16 E CB 0.431 30.134 29.700 0.004 0.000 1.152 16 E HN 0.607 nan 8.360 nan 0.000 0.416 17 N N 3.389 122.114 118.700 0.041 0.000 2.429 17 N HA 0.314 5.053 4.740 -0.001 0.000 0.271 17 N C 0.416 175.931 175.510 0.008 0.000 1.272 17 N CA 1.233 54.308 53.050 0.041 0.000 0.921 17 N CB 0.861 39.380 38.487 0.053 0.000 1.128 17 N HN 0.772 nan 8.380 nan 0.000 0.481 18 G N 1.164 109.956 108.800 -0.013 0.000 2.203 18 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.231 18 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.231 18 G C -0.143 174.720 174.900 -0.061 0.000 1.058 18 G CA -0.020 45.062 45.100 -0.031 0.000 0.781 18 G HN 0.696 nan 8.290 nan 0.000 0.496 19 K N 0.193 120.532 120.400 -0.102 0.000 2.535 19 K HA 0.615 4.934 4.320 -0.001 0.000 0.250 19 K C 0.467 176.943 176.600 -0.206 0.000 0.948 19 K CA -0.195 56.018 56.287 -0.124 0.000 0.796 19 K CB 1.369 33.813 32.500 -0.092 0.000 1.216 19 K HN 0.277 nan 8.250 nan 0.000 0.432 20 S N 2.898 118.479 115.700 -0.198 0.000 2.571 20 S HA -0.006 4.464 4.470 -0.001 0.000 0.298 20 S C -0.377 174.055 174.600 -0.280 0.000 1.280 20 S CA 0.465 58.513 58.200 -0.255 0.000 1.052 20 S CB -0.106 62.989 63.200 -0.175 0.000 0.799 20 S HN 0.717 nan 8.310 nan 0.000 0.501 21 N N 1.339 119.787 118.700 -0.420 0.000 3.046 21 N HA 0.454 5.194 4.740 -0.001 0.000 0.243 21 N C -1.980 173.406 175.510 -0.207 0.000 1.452 21 N CA -0.594 52.303 53.050 -0.255 0.000 0.882 21 N CB 0.618 38.870 38.487 -0.391 0.000 1.425 21 N HN 0.437 nan 8.380 nan 0.000 0.517 22 F N 0.566 120.597 119.950 0.135 0.000 2.458 22 F HA 0.585 5.112 4.527 -0.001 0.000 0.330 22 F C 0.017 175.908 175.800 0.152 0.000 1.082 22 F CA -0.890 57.218 58.000 0.179 0.000 0.995 22 F CB 1.549 40.577 39.000 0.047 0.000 1.170 22 F HN 0.229 nan 8.300 nan 0.000 0.478 23 L N 4.208 125.463 121.223 0.054 0.000 2.316 23 L HA 0.502 4.842 4.340 -0.001 0.000 0.280 23 L C -1.138 175.585 176.870 -0.246 0.000 1.006 23 L CA -0.366 54.227 54.840 -0.411 0.000 0.836 23 L CB 0.514 41.923 42.059 -1.082 0.000 1.221 23 L HN 0.430 nan 8.230 nan 0.000 0.418 24 N N 4.151 122.626 118.700 -0.374 0.000 2.422 24 N HA 0.281 5.020 4.740 -0.001 0.000 0.266 24 N C -1.139 174.105 175.510 -0.444 0.000 1.007 24 N CA -0.242 52.548 53.050 -0.435 0.000 0.941 24 N CB 1.632 39.620 38.487 -0.832 0.000 1.115 24 N HN 0.554 nan 8.380 nan 0.000 0.492 25 c N 4.524 123.071 118.600 -0.088 0.000 2.301 25 c HA 0.435 5.004 4.570 -0.001 0.000 0.323 25 c C -0.872 173.374 174.090 0.260 0.000 1.265 25 c CA -0.738 55.623 56.329 0.055 0.000 1.503 25 c CB -1.245 41.287 42.510 0.037 0.000 2.195 25 c HN 0.662 nan 8.230 nan 0.000 0.477 26 Y N 5.457 125.865 120.300 0.180 0.000 2.328 26 Y HA 0.697 5.246 4.550 -0.000 0.000 0.337 26 Y C -0.725 175.321 175.900 0.243 0.000 0.966 26 Y CA -0.686 57.572 58.100 0.264 0.000 1.136 26 Y CB 1.431 40.100 38.460 0.348 0.000 1.170 26 Y HN 0.508 nan 8.280 nan 0.000 0.470 27 V N 4.154 123.975 119.914 -0.155 0.000 2.509 27 V HA 0.516 4.635 4.120 -0.001 0.000 0.289 27 V C -0.513 175.646 176.094 0.109 0.000 1.026 27 V CA -0.827 61.428 62.300 -0.076 0.000 0.872 27 V CB 1.116 32.915 31.823 -0.039 0.000 1.017 27 V HN 0.775 nan 8.190 nan 0.000 0.436 28 S N 3.405 119.169 115.700 0.108 0.000 3.718 28 S HA 0.214 4.684 4.470 -0.001 0.000 0.561 28 S C 0.645 175.367 174.600 0.203 0.000 0.522 28 S CA 0.501 58.681 58.200 -0.034 0.000 1.181 28 S CB -0.871 62.267 63.200 -0.104 0.000 0.607 28 S HN 2.664 nan 8.310 nan 0.000 0.904 29 G N 2.098 111.011 108.800 0.187 0.000 2.338 29 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.296 29 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.296 29 G C -0.177 174.839 174.900 0.193 0.000 1.040 29 G CA 0.909 46.097 45.100 0.148 0.000 1.004 29 G HN 1.718 nan 8.290 nan 0.000 0.509 30 F N -1.655 118.358 119.950 0.105 0.000 2.613 30 F HA 0.936 5.463 4.527 -0.001 0.000 0.342 30 F C -0.047 175.939 175.800 0.310 0.000 1.066 30 F CA -2.059 55.973 58.000 0.053 0.000 1.002 30 F CB 1.670 40.536 39.000 -0.225 0.000 1.319 30 F HN 0.295 nan 8.300 nan 0.000 0.495 31 H N 0.381 119.674 119.070 0.372 0.000 3.156 31 H HA 0.308 4.864 4.556 -0.001 0.000 0.319 31 H C -3.222 172.404 175.328 0.498 0.000 1.067 31 H CA -1.280 55.020 56.048 0.420 0.000 1.417 31 H CB 2.696 32.576 29.762 0.197 0.000 2.050 31 H HN 0.458 nan 8.280 nan 0.000 0.473 32 P HA 0.126 nan 4.420 nan 0.000 0.312 32 P C 0.845 178.199 177.300 0.090 0.000 1.308 32 P CA -0.034 63.031 63.100 -0.059 0.000 0.743 32 P CB 0.627 32.305 31.700 -0.038 0.000 1.364 33 S N -2.415 113.096 115.700 -0.316 0.000 2.423 33 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 33 S C 0.694 175.242 174.600 -0.087 0.000 1.014 33 S CA 0.888 58.712 58.200 -0.627 0.000 0.965 33 S CB -1.133 61.593 63.200 -0.789 0.000 0.785 33 S HN 0.345 nan 8.310 nan 0.000 0.495 34 D N 1.883 122.257 120.400 -0.044 0.000 2.540 34 D HA 0.262 4.901 4.640 -0.001 0.000 0.237 34 D C -0.540 175.748 176.300 -0.019 0.000 1.181 34 D CA 0.226 54.193 54.000 -0.054 0.000 1.119 34 D CB -0.088 40.648 40.800 -0.108 0.000 1.119 34 D HN 0.356 nan 8.370 nan 0.000 0.498 35 I N 0.991 121.574 120.570 0.022 0.000 2.822 35 I HA 0.203 4.372 4.170 -0.001 0.000 0.312 35 I C -0.211 175.841 176.117 -0.109 0.000 1.011 35 I CA -0.459 60.786 61.300 -0.092 0.000 1.105 35 I CB 1.920 39.693 38.000 -0.377 0.000 1.291 35 I HN -0.029 nan 8.210 nan 0.000 0.474 36 E N 5.417 125.526 120.200 -0.152 0.000 2.361 36 E HA 0.377 4.726 4.350 -0.001 0.000 0.270 36 E C -2.103 174.365 176.600 -0.219 0.000 0.911 36 E CA -0.394 55.920 56.400 -0.143 0.000 0.818 36 E CB 1.637 31.275 29.700 -0.104 0.000 1.332 36 E HN 0.363 nan 8.360 nan 0.000 0.402 37 V N 3.932 123.647 119.914 -0.331 0.000 2.495 37 V HA 0.501 4.621 4.120 -0.001 0.000 0.298 37 V C -0.150 175.664 176.094 -0.466 0.000 1.031 37 V CA -0.809 61.171 62.300 -0.534 0.000 0.871 37 V CB 1.914 33.091 31.823 -1.077 0.000 0.988 37 V HN 0.566 nan 8.190 nan 0.000 0.432 38 D N 3.235 123.447 120.400 -0.313 0.000 2.575 38 D HA 0.565 5.205 4.640 -0.001 0.000 0.236 38 D C -1.041 175.167 176.300 -0.152 0.000 1.075 38 D CA -0.378 53.508 54.000 -0.190 0.000 0.860 38 D CB 2.983 43.716 40.800 -0.112 0.000 1.475 38 D HN 0.337 nan 8.370 nan 0.000 0.474 39 L N 2.561 123.733 121.223 -0.086 0.000 2.272 39 L HA 0.420 4.760 4.340 -0.001 0.000 0.289 39 L C -0.220 176.647 176.870 -0.004 0.000 1.032 39 L CA -0.603 54.214 54.840 -0.040 0.000 0.810 39 L CB 1.258 43.306 42.059 -0.019 0.000 1.205 39 L HN 0.161 nan 8.230 nan 0.000 0.422 40 L N 4.205 125.431 121.223 0.004 0.000 2.325 40 L HA 0.464 4.804 4.340 -0.001 0.000 0.279 40 L C -0.010 176.848 176.870 -0.021 0.000 1.054 40 L CA -0.479 54.356 54.840 -0.008 0.000 0.804 40 L CB 1.517 43.563 42.059 -0.021 0.000 1.200 40 L HN 0.516 nan 8.230 nan 0.000 0.436 41 K N 3.227 123.572 120.400 -0.092 0.000 2.507 41 K HA 0.282 4.602 4.320 -0.001 0.000 0.253 41 K C -0.204 176.266 176.600 -0.216 0.000 0.969 41 K CA -0.373 55.739 56.287 -0.293 0.000 0.908 41 K CB 0.404 32.762 32.500 -0.237 0.000 1.127 41 K HN 0.710 nan 8.250 nan 0.000 0.437 42 N N 2.920 121.485 118.700 -0.224 0.000 2.741 42 N HA -0.254 4.485 4.740 -0.001 0.000 0.251 42 N C 0.474 175.940 175.510 -0.074 0.000 1.112 42 N CA 0.697 53.671 53.050 -0.126 0.000 0.750 42 N CB -0.836 37.583 38.487 -0.113 0.000 1.119 42 N HN 0.998 nan 8.380 nan 0.000 0.561 43 G N -1.106 107.655 108.800 -0.065 0.000 2.201 43 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.212 43 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.212 43 G C -0.360 174.517 174.900 -0.038 0.000 0.994 43 G CA 0.191 45.266 45.100 -0.042 0.000 0.644 43 G HN 0.436 nan 8.290 nan 0.000 0.508 44 E N 0.785 120.958 120.200 -0.045 0.000 2.187 44 E HA 0.441 4.790 4.350 -0.001 0.000 0.268 44 E C 0.592 177.177 176.600 -0.026 0.000 0.896 44 E CA -0.994 55.387 56.400 -0.032 0.000 0.766 44 E CB 1.351 31.034 29.700 -0.029 0.000 1.142 44 E HN 0.596 nan 8.360 nan 0.000 0.408 45 R N 2.130 122.619 120.500 -0.018 0.000 2.738 45 R HA 0.294 4.633 4.340 -0.001 0.000 0.268 45 R C -0.135 176.169 176.300 0.006 0.000 1.062 45 R CA -0.105 55.989 56.100 -0.011 0.000 1.158 45 R CB 0.294 30.584 30.300 -0.017 0.000 1.046 45 R HN 0.353 nan 8.270 nan 0.000 0.493 46 I N 1.934 122.516 120.570 0.019 0.000 2.392 46 I HA 0.088 4.257 4.170 -0.001 0.000 0.295 46 I C 1.115 177.251 176.117 0.031 0.000 0.985 46 I CA -0.731 60.590 61.300 0.036 0.000 1.221 46 I CB 1.873 39.908 38.000 0.058 0.000 1.366 46 I HN 0.756 nan 8.210 nan 0.000 0.467 47 E N 4.167 124.385 120.200 0.030 0.000 2.016 47 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 47 E C 0.214 176.833 176.600 0.032 0.000 0.985 47 E CA 1.278 57.694 56.400 0.027 0.000 0.802 47 E CB -0.159 29.555 29.700 0.022 0.000 0.762 47 E HN 0.415 nan 8.360 nan 0.000 0.448 48 K N 1.561 121.980 120.400 0.032 0.000 2.219 48 K HA 0.198 4.518 4.320 -0.001 0.000 0.280 48 K C -0.623 175.995 176.600 0.031 0.000 1.104 48 K CA -0.148 56.156 56.287 0.028 0.000 0.925 48 K CB 0.891 33.407 32.500 0.026 0.000 1.261 48 K HN -0.059 nan 8.250 nan 0.000 0.445 49 V N -0.279 119.653 119.914 0.029 0.000 2.445 49 V HA 0.377 4.497 4.120 -0.001 0.000 0.283 49 V C -0.349 175.718 176.094 -0.045 0.000 1.014 49 V CA -0.984 61.330 62.300 0.023 0.000 0.852 49 V CB 1.095 32.976 31.823 0.097 0.000 1.021 49 V HN 0.506 nan 8.190 nan 0.000 0.435 50 E N 3.172 123.237 120.200 -0.225 0.000 2.319 50 E HA 0.647 4.996 4.350 -0.001 0.000 0.268 50 E C -0.532 175.560 176.600 -0.847 0.000 1.050 50 E CA -0.480 55.659 56.400 -0.436 0.000 0.878 50 E CB 1.394 30.884 29.700 -0.351 0.000 1.066 50 E HN 1.048 nan 8.360 nan 0.000 0.406 51 H N -1.962 116.679 119.070 -0.716 0.000 2.908 51 H HA 0.555 5.111 4.556 -0.001 0.000 0.350 51 H C -0.796 174.380 175.328 -0.253 0.000 1.217 51 H CA -1.143 54.487 56.048 -0.696 0.000 1.168 51 H CB 0.867 30.002 29.762 -1.045 0.000 1.891 51 H HN 0.374 nan 8.280 nan 0.000 0.566 52 S N -0.354 115.388 115.700 0.070 0.000 2.646 52 S HA 0.234 4.703 4.470 -0.001 0.000 0.276 52 S C -0.607 174.090 174.600 0.162 0.000 1.222 52 S CA -0.940 57.336 58.200 0.126 0.000 1.014 52 S CB 0.611 63.946 63.200 0.224 0.000 0.991 52 S HN 0.682 nan 8.310 nan 0.000 0.533 53 D N 2.173 122.629 120.400 0.092 0.000 2.458 53 D HA 0.258 4.898 4.640 -0.001 0.000 0.243 53 D C 0.345 176.716 176.300 0.118 0.000 1.146 53 D CA -0.285 53.776 54.000 0.101 0.000 0.877 53 D CB 0.233 41.063 40.800 0.050 0.000 1.176 53 D HN 0.516 nan 8.370 nan 0.000 0.461 54 L N 0.534 121.826 121.223 0.115 0.000 2.455 54 L HA 0.468 4.808 4.340 -0.001 0.000 0.272 54 L C 0.012 176.904 176.870 0.038 0.000 1.174 54 L CA 0.103 54.989 54.840 0.077 0.000 0.869 54 L CB -0.026 42.062 42.059 0.050 0.000 1.130 54 L HN 0.287 nan 8.230 nan 0.000 0.474 55 S N 3.221 118.857 115.700 -0.106 0.000 2.651 55 S HA 0.891 5.361 4.470 -0.001 0.000 0.279 55 S C -0.981 173.342 174.600 -0.462 0.000 1.148 55 S CA -0.650 57.374 58.200 -0.293 0.000 0.837 55 S CB 1.296 64.235 63.200 -0.434 0.000 1.138 55 S HN 0.704 nan 8.310 nan 0.000 0.478 56 F N 0.564 120.270 119.950 -0.407 0.000 2.546 56 F HA 0.830 5.357 4.527 -0.000 0.000 0.320 56 F C -0.038 175.644 175.800 -0.197 0.000 1.076 56 F CA -0.859 56.877 58.000 -0.441 0.000 0.928 56 F CB 1.050 39.694 39.000 -0.594 0.000 1.189 56 F HN 0.396 nan 8.300 nan 0.000 0.465 57 S N 2.195 118.007 115.700 0.188 0.000 2.614 57 S HA 0.124 4.594 4.470 -0.001 0.000 0.265 57 S C 1.218 175.833 174.600 0.027 0.000 1.303 57 S CA -0.854 57.464 58.200 0.198 0.000 1.000 57 S CB 1.252 64.576 63.200 0.206 0.000 0.935 57 S HN 0.842 nan 8.310 nan 0.000 0.551 58 K N 1.512 121.867 120.400 -0.076 0.000 2.113 58 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 58 K C 1.012 177.397 176.600 -0.359 0.000 1.047 58 K CA 1.945 58.093 56.287 -0.231 0.000 0.928 58 K CB -0.602 31.804 32.500 -0.156 0.000 0.716 58 K HN 0.813 nan 8.250 nan 0.000 0.446 59 D N -1.481 118.822 120.400 -0.161 0.000 2.358 59 D HA -0.179 4.461 4.640 -0.001 0.000 0.241 59 D C -0.006 176.307 176.300 0.020 0.000 1.094 59 D CA 0.337 54.292 54.000 -0.075 0.000 0.907 59 D CB -0.661 40.142 40.800 0.005 0.000 0.893 59 D HN 0.466 nan 8.370 nan 0.000 0.528 60 W N -0.034 121.239 121.300 -0.045 0.000 1.828 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.253 60 W C 0.517 176.846 176.519 -0.315 0.000 1.019 60 W CA 0.562 57.767 57.345 -0.232 0.000 0.447 60 W CB -2.393 26.889 29.460 -0.296 0.000 2.033 60 W HN 0.222 nan 8.180 nan 0.000 1.268 61 S N 0.412 116.100 115.700 -0.020 0.000 2.601 61 S HA 0.662 5.131 4.470 -0.001 0.000 0.271 61 S C -0.160 174.283 174.600 -0.262 0.000 1.305 61 S CA -0.660 57.486 58.200 -0.090 0.000 1.022 61 S CB 1.077 64.291 63.200 0.025 0.000 0.940 61 S HN 0.051 nan 8.310 nan 0.000 0.525 62 F N 1.086 120.851 119.950 -0.309 0.000 2.380 62 F HA 0.653 5.180 4.527 -0.001 0.000 0.319 62 F C 0.091 175.642 175.800 -0.416 0.000 1.113 62 F CA -0.525 57.141 58.000 -0.556 0.000 1.056 62 F CB 0.953 39.319 39.000 -1.057 0.000 1.289 62 F HN 0.789 nan 8.300 nan 0.000 0.515 63 Y N -0.928 119.412 120.300 0.067 0.000 2.604 63 Y HA 0.764 5.314 4.550 -0.000 0.000 0.331 63 Y C -2.252 173.793 175.900 0.241 0.000 1.158 63 Y CA -1.971 56.201 58.100 0.121 0.000 1.056 63 Y CB 0.875 39.323 38.460 -0.020 0.000 1.330 63 Y HN 0.490 nan 8.280 nan 0.000 0.457 64 L N 3.270 124.767 121.223 0.456 0.000 2.455 64 L HA 0.532 4.872 4.340 -0.001 0.000 0.264 64 L C -1.560 175.623 176.870 0.523 0.000 0.968 64 L CA -0.977 54.125 54.840 0.436 0.000 0.827 64 L CB 2.429 44.724 42.059 0.392 0.000 1.317 64 L HN 0.762 nan 8.230 nan 0.000 0.407 65 L N 2.931 124.458 121.223 0.507 0.000 2.264 65 L HA 0.451 4.791 4.340 -0.001 0.000 0.289 65 L C -1.366 175.675 176.870 0.285 0.000 1.044 65 L CA 0.190 55.327 54.840 0.496 0.000 0.807 65 L CB 0.631 42.956 42.059 0.444 0.000 1.192 65 L HN 0.315 nan 8.230 nan 0.000 0.425 66 Y N 5.758 126.185 120.300 0.212 0.000 2.334 66 Y HA 0.481 5.031 4.550 -0.001 0.000 0.336 66 Y C -0.696 175.254 175.900 0.083 0.000 0.960 66 Y CA -0.248 57.897 58.100 0.075 0.000 1.164 66 Y CB 0.949 39.416 38.460 0.012 0.000 1.155 66 Y HN 0.580 nan 8.280 nan 0.000 0.478 67 Y N 0.345 120.729 120.300 0.141 0.000 2.536 67 Y HA 0.874 5.424 4.550 -0.000 0.000 0.347 67 Y C -0.448 175.529 175.900 0.128 0.000 1.000 67 Y CA -1.177 56.984 58.100 0.103 0.000 1.051 67 Y CB 1.938 40.458 38.460 0.100 0.000 1.259 67 Y HN 0.438 nan 8.280 nan 0.000 0.468 68 T N 0.648 115.366 114.554 0.273 0.000 2.841 68 T HA 0.424 4.774 4.350 -0.001 0.000 0.296 68 T C -1.664 173.085 174.700 0.082 0.000 1.166 68 T CA -0.614 61.574 62.100 0.147 0.000 1.007 68 T CB 1.697 70.574 68.868 0.015 0.000 1.253 68 T HN 0.787 nan 8.240 nan 0.000 0.511 69 E N 1.391 121.552 120.200 -0.064 0.000 2.191 69 E HA 0.630 4.979 4.350 -0.001 0.000 0.278 69 E C -1.222 175.350 176.600 -0.046 0.000 0.972 69 E CA -0.609 55.618 56.400 -0.288 0.000 0.804 69 E CB 0.491 29.993 29.700 -0.331 0.000 1.110 69 E HN 0.495 nan 8.360 nan 0.000 0.394 70 F N 0.237 119.966 119.950 -0.368 0.000 2.678 70 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 70 F C -1.294 174.353 175.800 -0.254 0.000 1.118 70 F CA -0.983 56.834 58.000 -0.305 0.000 0.959 70 F CB 1.323 40.012 39.000 -0.518 0.000 1.305 70 F HN 0.128 nan 8.300 nan 0.000 0.443 71 T N 4.568 118.901 114.554 -0.368 0.000 2.821 71 T HA 0.438 4.788 4.350 -0.001 0.000 0.307 71 T C -2.785 171.761 174.700 -0.257 0.000 1.034 71 T CA -1.184 60.673 62.100 -0.406 0.000 0.953 71 T CB 0.952 69.721 68.868 -0.165 0.000 0.968 71 T HN 0.439 nan 8.240 nan 0.000 0.462 72 P HA 0.228 nan 4.420 nan 0.000 0.271 72 P C -0.443 176.949 177.300 0.155 0.000 1.220 72 P CA -0.195 62.944 63.100 0.066 0.000 0.768 72 P CB 0.479 32.245 31.700 0.110 0.000 0.848 73 T N -1.514 113.204 114.554 0.274 0.000 2.906 73 T HA 0.268 4.618 4.350 -0.001 0.000 0.295 73 T C 0.817 175.639 174.700 0.204 0.000 1.061 73 T CA -0.748 61.464 62.100 0.187 0.000 1.000 73 T CB 2.113 71.067 68.868 0.142 0.000 1.103 73 T HN 0.365 nan 8.240 nan 0.000 0.486 74 E N 0.622 120.903 120.200 0.134 0.000 2.268 74 E HA -0.064 4.286 4.350 -0.001 0.000 0.195 74 E C 2.256 178.910 176.600 0.089 0.000 0.995 74 E CA 1.057 57.521 56.400 0.106 0.000 0.836 74 E CB -0.196 29.545 29.700 0.068 0.000 0.763 74 E HN 0.772 nan 8.360 nan 0.000 0.491 75 K N 0.733 121.183 120.400 0.083 0.000 2.432 75 K HA -0.017 4.302 4.320 -0.001 0.000 0.196 75 K C -0.098 176.537 176.600 0.058 0.000 1.038 75 K CA 1.256 57.578 56.287 0.059 0.000 0.986 75 K CB -0.092 32.435 32.500 0.046 0.000 0.782 75 K HN 0.089 nan 8.250 nan 0.000 0.485 76 D N 0.313 120.773 120.400 0.100 0.000 2.375 76 D HA 0.301 4.940 4.640 -0.001 0.000 0.247 76 D C -0.852 175.518 176.300 0.117 0.000 1.061 76 D CA -0.451 53.585 54.000 0.060 0.000 0.834 76 D CB 1.483 42.319 40.800 0.061 0.000 1.247 76 D HN 0.576 nan 8.370 nan 0.000 0.489 77 E N 1.073 121.273 120.200 -0.001 0.000 2.187 77 E HA 0.493 4.843 4.350 -0.001 0.000 0.268 77 E C -1.192 175.388 176.600 -0.034 0.000 0.896 77 E CA -0.860 55.600 56.400 0.099 0.000 0.766 77 E CB 1.270 31.014 29.700 0.073 0.000 1.142 77 E HN 0.289 nan 8.360 nan 0.000 0.408 78 Y N 1.538 121.966 120.300 0.214 0.000 2.420 78 Y HA 0.705 5.254 4.550 -0.001 0.000 0.334 78 Y C 0.220 176.187 175.900 0.111 0.000 1.094 78 Y CA -0.533 57.630 58.100 0.104 0.000 1.126 78 Y CB 2.261 40.697 38.460 -0.039 0.000 1.217 78 Y HN 0.815 nan 8.280 nan 0.000 0.462 79 A N 0.683 123.605 122.820 0.170 0.000 2.569 79 A HA 0.717 5.037 4.320 -0.001 0.000 0.290 79 A C -1.765 175.849 177.584 0.051 0.000 1.136 79 A CA -0.701 51.401 52.037 0.107 0.000 0.710 79 A CB 1.295 20.329 19.000 0.056 0.000 1.303 79 A HN 0.802 nan 8.150 nan 0.000 0.413 80 c N 0.955 119.571 118.600 0.028 0.000 2.344 80 c HA 0.712 5.281 4.570 -0.001 0.000 0.326 80 c C -0.024 174.038 174.090 -0.046 0.000 1.201 80 c CA -0.495 55.820 56.329 -0.024 0.000 1.410 80 c CB -0.310 42.190 42.510 -0.017 0.000 2.070 80 c HN 0.838 nan 8.230 nan 0.000 0.445 81 R N 4.843 125.297 120.500 -0.077 0.000 2.229 81 R HA 0.694 5.034 4.340 -0.001 0.000 0.328 81 R C -1.318 174.902 176.300 -0.133 0.000 1.009 81 R CA -0.204 55.846 56.100 -0.083 0.000 0.864 81 R CB 0.946 31.204 30.300 -0.070 0.000 1.085 81 R HN 0.633 nan 8.270 nan 0.000 0.453 82 V N 4.965 124.807 119.914 -0.120 0.000 2.448 82 V HA 0.337 4.457 4.120 -0.001 0.000 0.295 82 V C -0.403 175.624 176.094 -0.111 0.000 1.025 82 V CA -0.939 61.267 62.300 -0.156 0.000 0.859 82 V CB 1.610 33.332 31.823 -0.168 0.000 0.988 82 V HN 0.730 nan 8.190 nan 0.000 0.431 83 N N 2.872 121.504 118.700 -0.114 0.000 2.269 83 N HA 0.506 5.246 4.740 -0.001 0.000 0.304 83 N C -1.417 174.076 175.510 -0.028 0.000 1.072 83 N CA -0.372 52.640 53.050 -0.063 0.000 0.802 83 N CB 1.830 40.278 38.487 -0.065 0.000 1.348 83 N HN 0.910 nan 8.380 nan 0.000 0.484 84 H N 2.060 121.062 119.070 -0.114 0.000 3.094 84 H HA 0.123 4.679 4.556 -0.000 0.000 0.346 84 H C -0.005 175.298 175.328 -0.041 0.000 1.238 84 H CA -0.419 55.568 56.048 -0.102 0.000 1.209 84 H CB 1.576 31.249 29.762 -0.148 0.000 1.911 84 H HN 0.260 nan 8.280 nan 0.000 0.540 85 V N 3.666 123.290 119.914 -0.485 0.000 2.660 85 V HA -0.256 3.864 4.120 -0.001 0.000 0.257 85 V C 2.082 178.172 176.094 -0.006 0.000 1.088 85 V CA 3.158 65.324 62.300 -0.224 0.000 1.106 85 V CB -0.622 31.044 31.823 -0.262 0.000 0.686 85 V HN 0.913 nan 8.190 nan 0.000 0.481 86 T N 0.037 114.724 114.554 0.220 0.000 2.668 86 T HA -0.015 4.335 4.350 -0.001 0.000 0.258 86 T C 0.662 175.439 174.700 0.128 0.000 1.051 86 T CA 0.956 63.194 62.100 0.229 0.000 1.155 86 T CB -0.690 68.368 68.868 0.317 0.000 0.864 86 T HN 0.425 nan 8.240 nan 0.000 0.413 87 L N 2.442 123.740 121.223 0.124 0.000 2.331 87 L HA 0.580 4.920 4.340 -0.001 0.000 0.278 87 L C 1.583 178.476 176.870 0.038 0.000 1.106 87 L CA -0.484 54.394 54.840 0.063 0.000 0.824 87 L CB 0.197 42.282 42.059 0.044 0.000 1.142 87 L HN 0.277 nan 8.230 nan 0.000 0.443 88 S N 2.145 117.860 115.700 0.024 0.000 2.361 88 S HA -0.096 4.374 4.470 -0.001 0.000 0.214 88 S C 0.698 175.300 174.600 0.002 0.000 1.034 88 S CA 0.567 58.774 58.200 0.011 0.000 1.025 88 S CB -0.662 62.543 63.200 0.009 0.000 0.996 88 S HN 0.774 nan 8.310 nan 0.000 0.422 89 Q N 3.067 122.868 119.800 0.001 0.000 2.261 89 Q HA 0.399 4.739 4.340 -0.001 0.000 0.252 89 Q C -2.593 173.402 176.000 -0.008 0.000 0.915 89 Q CA -2.408 53.392 55.803 -0.005 0.000 0.915 89 Q CB 0.448 29.183 28.738 -0.004 0.000 1.204 89 Q HN 0.378 nan 8.270 nan 0.000 0.421 90 P HA -0.091 nan 4.420 nan 0.000 0.258 90 P C -0.806 176.479 177.300 -0.024 0.000 1.187 90 P CA 0.424 63.508 63.100 -0.026 0.000 0.767 90 P CB 0.336 32.015 31.700 -0.035 0.000 0.770 91 K N 4.425 124.809 120.400 -0.025 0.000 2.322 91 K HA 0.278 4.598 4.320 -0.001 0.000 0.283 91 K C 0.283 176.868 176.600 -0.025 0.000 1.042 91 K CA -0.588 55.687 56.287 -0.019 0.000 0.958 91 K CB 0.105 32.595 32.500 -0.017 0.000 0.984 91 K HN 0.477 nan 8.250 nan 0.000 0.473 92 I N 1.054 121.617 120.570 -0.012 0.000 2.433 92 I HA 0.453 4.622 4.170 -0.001 0.000 0.292 92 I C -1.009 175.115 176.117 0.012 0.000 1.001 92 I CA -1.114 60.182 61.300 -0.006 0.000 1.119 92 I CB 1.999 39.996 38.000 -0.005 0.000 1.289 92 I HN 0.123 nan 8.210 nan 0.000 0.438 93 V N 5.956 125.884 119.914 0.024 0.000 2.483 93 V HA 0.391 4.511 4.120 -0.001 0.000 0.297 93 V C 0.053 176.194 176.094 0.079 0.000 1.027 93 V CA -0.779 61.551 62.300 0.050 0.000 0.855 93 V CB 1.713 33.572 31.823 0.060 0.000 0.995 93 V HN 0.681 nan 8.190 nan 0.000 0.424 94 K N 2.663 123.114 120.400 0.084 0.000 2.258 94 K HA 0.136 4.455 4.320 -0.001 0.000 0.264 94 K C -0.431 176.284 176.600 0.193 0.000 1.007 94 K CA -0.379 55.980 56.287 0.119 0.000 0.941 94 K CB 1.054 33.598 32.500 0.074 0.000 0.966 94 K HN 0.695 nan 8.250 nan 0.000 0.480 95 W N 3.373 124.705 121.300 0.054 0.000 2.335 95 W HA 0.093 4.752 4.660 -0.001 0.000 0.306 95 W C -0.545 176.022 176.519 0.079 0.000 1.216 95 W CA -0.299 57.084 57.345 0.063 0.000 1.237 95 W CB 0.513 29.999 29.460 0.043 0.000 1.243 95 W HN 0.390 nan 8.180 nan 0.000 0.493 96 D N 6.067 126.239 120.400 -0.380 0.000 2.329 96 D HA 0.160 4.799 4.640 -0.001 0.000 0.232 96 D C 1.273 177.114 176.300 -0.765 0.000 1.088 96 D CA -0.202 53.512 54.000 -0.476 0.000 0.835 96 D CB 1.241 41.936 40.800 -0.175 0.000 1.078 96 D HN 0.545 nan 8.370 nan 0.000 0.495 97 R N 2.738 122.695 120.500 -0.905 0.000 2.073 97 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 97 R C 0.660 176.816 176.300 -0.239 0.000 1.134 97 R CA 0.961 56.655 56.100 -0.678 0.000 0.952 97 R CB -0.110 29.883 30.300 -0.512 0.000 0.850 97 R HN 0.379 nan 8.270 nan 0.000 0.433 98 D N -0.167 120.120 120.400 -0.188 0.000 2.149 98 D HA 0.037 4.677 4.640 -0.001 0.000 0.201 98 D C 1.127 177.398 176.300 -0.049 0.000 0.972 98 D CA 1.053 55.002 54.000 -0.084 0.000 0.835 98 D CB 0.307 41.065 40.800 -0.071 0.000 0.966 98 D HN 0.095 nan 8.370 nan 0.000 0.476 99 M N 0.000 119.562 119.600 -0.063 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411