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 2h26_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 0.000 176.135 176.117 0.029 0.000 1.063 1 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 1 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 2 Q N 3.369 123.232 119.800 0.106 0.000 2.299 2 Q HA 0.837 5.168 4.340 -0.014 0.000 0.246 2 Q C -0.599 175.522 176.000 0.201 0.000 0.935 2 Q CA -0.409 55.519 55.803 0.209 0.000 0.887 2 Q CB 1.716 30.566 28.738 0.185 0.000 1.223 2 Q HN 0.743 nan 8.270 nan 0.000 0.439 3 R N 0.269 120.945 120.500 0.293 0.000 2.651 3 R HA 0.350 4.681 4.340 -0.014 0.000 0.278 3 R C -0.852 175.586 176.300 0.230 0.000 1.010 3 R CA -0.538 55.695 56.100 0.222 0.000 0.896 3 R CB 2.173 32.586 30.300 0.188 0.000 1.211 3 R HN 0.470 nan 8.270 nan 0.000 0.456 4 T N 3.076 117.721 114.554 0.152 0.000 2.889 4 T HA 0.375 4.716 4.350 -0.014 0.000 0.291 4 T C -2.210 172.522 174.700 0.052 0.000 0.995 4 T CA -1.916 60.242 62.100 0.096 0.000 1.092 4 T CB 0.761 69.684 68.868 0.091 0.000 0.954 4 T HN 0.292 nan 8.240 nan 0.000 0.506 5 P HA 0.247 nan 4.420 nan 0.000 0.275 5 P C -0.872 176.452 177.300 0.040 0.000 1.227 5 P CA -0.415 62.687 63.100 0.004 0.000 0.781 5 P CB 0.587 32.148 31.700 -0.233 0.000 0.906 6 K N 2.892 123.348 120.400 0.093 0.000 2.143 6 K HA 0.502 4.814 4.320 -0.014 0.000 0.272 6 K C -0.737 175.916 176.600 0.088 0.000 1.001 6 K CA -0.603 55.737 56.287 0.089 0.000 0.915 6 K CB 0.339 32.905 32.500 0.110 0.000 1.047 6 K HN 0.410 nan 8.250 nan 0.000 0.458 7 I N 3.779 124.404 120.570 0.093 0.000 2.478 7 I HA 0.205 4.367 4.170 -0.014 0.000 0.287 7 I C -0.999 175.216 176.117 0.163 0.000 1.042 7 I CA -0.615 60.748 61.300 0.106 0.000 1.067 7 I CB 2.067 40.099 38.000 0.052 0.000 1.233 7 I HN 0.564 nan 8.210 nan 0.000 0.431 8 Q N 5.288 125.241 119.800 0.255 0.000 2.337 8 Q HA 0.709 5.040 4.340 -0.014 0.000 0.270 8 Q C -1.366 174.895 176.000 0.435 0.000 1.043 8 Q CA -0.868 55.119 55.803 0.308 0.000 0.794 8 Q CB 3.651 32.565 28.738 0.294 0.000 1.281 8 Q HN 0.389 nan 8.270 nan 0.000 0.446 9 V N 3.039 123.197 119.914 0.407 0.000 2.540 9 V HA 0.670 4.781 4.120 -0.014 0.000 0.302 9 V C -1.150 175.251 176.094 0.512 0.000 1.035 9 V CA -0.789 61.716 62.300 0.341 0.000 0.873 9 V CB 0.742 32.718 31.823 0.255 0.000 0.992 9 V HN 0.757 nan 8.190 nan 0.000 0.428 10 Y N 1.185 121.573 120.300 0.147 0.000 2.641 10 Y HA 0.770 5.309 4.550 -0.019 0.000 0.333 10 Y C -0.336 175.572 175.900 0.014 0.000 1.174 10 Y CA -1.327 56.891 58.100 0.197 0.000 1.057 10 Y CB 1.027 39.571 38.460 0.140 0.000 1.322 10 Y HN 0.597 nan 8.280 nan 0.000 0.457 11 S N 0.936 116.762 115.700 0.211 0.000 2.608 11 S HA 0.473 4.934 4.470 -0.014 0.000 0.291 11 S C 0.756 175.428 174.600 0.120 0.000 1.146 11 S CA -0.425 57.797 58.200 0.036 0.000 1.043 11 S CB 2.222 65.575 63.200 0.254 0.000 1.037 11 S HN 1.033 nan 8.310 nan 0.000 0.520 12 R N 1.020 121.535 120.500 0.026 0.000 2.066 12 R HA -0.014 4.318 4.340 -0.014 0.000 0.232 12 R C 0.331 176.514 176.300 -0.194 0.000 1.131 12 R CA 1.335 57.359 56.100 -0.127 0.000 0.955 12 R CB -0.217 29.905 30.300 -0.297 0.000 0.851 12 R HN 0.805 nan 8.270 nan 0.000 0.432 13 H N 0.115 119.292 119.070 0.179 0.000 2.567 13 H HA 0.336 4.882 4.556 -0.017 0.000 0.345 13 H C -2.273 173.160 175.328 0.174 0.000 1.169 13 H CA -2.777 53.360 56.048 0.148 0.000 1.227 13 H CB 1.158 30.994 29.762 0.123 0.000 1.607 13 H HN 0.152 nan 8.280 nan 0.000 0.534 14 P HA 0.046 nan 4.420 nan 0.000 0.266 14 P C -0.512 176.924 177.300 0.228 0.000 1.195 14 P CA -0.231 63.004 63.100 0.226 0.000 0.768 14 P CB 0.416 32.209 31.700 0.154 0.000 0.838 15 A N 2.851 125.834 122.820 0.271 0.000 2.454 15 A HA 0.174 4.486 4.320 -0.014 0.000 0.260 15 A C 0.344 178.012 177.584 0.140 0.000 1.106 15 A CA -0.011 52.187 52.037 0.268 0.000 0.780 15 A CB -0.385 18.885 19.000 0.451 0.000 1.044 15 A HN 0.627 nan 8.150 nan 0.000 0.498 16 E N 3.230 123.474 120.200 0.074 0.000 2.255 16 E HA 0.175 4.516 4.350 -0.014 0.000 0.256 16 E C -0.934 175.668 176.600 0.004 0.000 0.887 16 E CA -0.832 55.589 56.400 0.034 0.000 0.782 16 E CB 0.584 30.294 29.700 0.016 0.000 1.214 16 E HN 0.745 nan 8.360 nan 0.000 0.417 17 N N 2.239 120.952 118.700 0.021 0.000 2.357 17 N HA 0.023 4.755 4.740 -0.014 0.000 0.257 17 N C 0.986 176.487 175.510 -0.016 0.000 1.250 17 N CA 1.703 54.760 53.050 0.012 0.000 0.862 17 N CB 0.904 39.409 38.487 0.030 0.000 1.066 17 N HN 0.908 nan 8.380 nan 0.000 0.468 18 G N 0.035 108.813 108.800 -0.037 0.000 2.205 18 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.261 18 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.261 18 G C 0.037 174.894 174.900 -0.071 0.000 0.980 18 G CA 0.386 45.459 45.100 -0.045 0.000 0.632 18 G HN 0.574 nan 8.290 nan 0.000 0.533 19 K N 0.501 120.845 120.400 -0.092 0.000 2.206 19 K HA 0.723 5.035 4.320 -0.014 0.000 0.264 19 K C 0.601 177.101 176.600 -0.166 0.000 0.967 19 K CA 0.173 56.399 56.287 -0.101 0.000 0.844 19 K CB 1.597 34.055 32.500 -0.071 0.000 1.099 19 K HN 0.713 nan 8.250 nan 0.000 0.441 20 S N 2.762 118.372 115.700 -0.151 0.000 2.558 20 S HA 0.099 4.560 4.470 -0.014 0.000 0.291 20 S C 0.091 174.589 174.600 -0.170 0.000 1.306 20 S CA 0.122 58.207 58.200 -0.192 0.000 1.056 20 S CB -0.029 63.088 63.200 -0.139 0.000 0.836 20 S HN 0.721 nan 8.310 nan 0.000 0.504 21 N N 1.541 120.102 118.700 -0.231 0.000 3.344 21 N HA 0.491 5.222 4.740 -0.014 0.000 0.296 21 N C -2.103 173.413 175.510 0.010 0.000 1.571 21 N CA -0.572 52.482 53.050 0.006 0.000 0.844 21 N CB 0.731 39.175 38.487 -0.071 0.000 1.718 21 N HN 0.504 nan 8.380 nan 0.000 0.589 22 F N 0.823 120.932 119.950 0.265 0.000 2.529 22 F HA 0.510 5.027 4.527 -0.017 0.000 0.320 22 F C -0.245 175.453 175.800 -0.170 0.000 1.118 22 F CA -0.757 57.306 58.000 0.106 0.000 0.915 22 F CB 1.678 40.686 39.000 0.012 0.000 1.161 22 F HN 0.221 nan 8.300 nan 0.000 0.445 23 L N 5.107 126.077 121.223 -0.422 0.000 2.282 23 L HA 0.544 4.875 4.340 -0.014 0.000 0.288 23 L C -0.984 175.623 176.870 -0.440 0.000 1.033 23 L CA -0.239 54.052 54.840 -0.915 0.000 0.807 23 L CB 0.569 41.671 42.059 -1.595 0.000 1.209 23 L HN 0.465 nan 8.230 nan 0.000 0.423 24 N N 3.711 122.092 118.700 -0.532 0.000 2.269 24 N HA 0.447 5.178 4.740 -0.014 0.000 0.304 24 N C -1.543 173.728 175.510 -0.398 0.000 1.072 24 N CA -0.326 52.432 53.050 -0.486 0.000 0.802 24 N CB 2.037 39.875 38.487 -1.081 0.000 1.348 24 N HN 0.636 nan 8.380 nan 0.000 0.484 25 c N 3.400 121.961 118.600 -0.064 0.000 2.381 25 c HA 0.470 5.032 4.570 -0.014 0.000 0.328 25 c C -1.139 173.136 174.090 0.308 0.000 1.190 25 c CA -0.768 55.622 56.329 0.102 0.000 1.369 25 c CB -0.967 41.578 42.510 0.058 0.000 2.029 25 c HN 0.719 nan 8.230 nan 0.000 0.448 26 Y N 5.830 126.302 120.300 0.287 0.000 2.342 26 Y HA 0.670 5.212 4.550 -0.014 0.000 0.338 26 Y C -0.594 175.473 175.900 0.278 0.000 0.965 26 Y CA -0.437 57.864 58.100 0.334 0.000 1.159 26 Y CB 1.225 39.927 38.460 0.404 0.000 1.157 26 Y HN 0.566 nan 8.280 nan 0.000 0.486 27 V N 6.374 126.249 119.914 -0.064 0.000 2.417 27 V HA 0.692 4.803 4.120 -0.014 0.000 0.291 27 V C -0.556 175.562 176.094 0.040 0.000 1.024 27 V CA -0.316 61.983 62.300 -0.002 0.000 0.861 27 V CB 1.123 32.933 31.823 -0.021 0.000 0.985 27 V HN 0.853 nan 8.190 nan 0.000 0.436 28 S N 2.116 117.904 115.700 0.146 0.000 2.625 28 S HA 0.790 5.252 4.470 -0.014 0.000 0.271 28 S C 0.430 175.181 174.600 0.253 0.000 1.161 28 S CA 0.038 58.331 58.200 0.156 0.000 0.820 28 S CB 1.726 64.884 63.200 -0.071 0.000 1.137 28 S HN 2.256 nan 8.310 nan 0.000 0.470 29 G N 0.371 109.255 108.800 0.141 0.000 2.143 29 G HA2 -0.177 3.774 3.960 -0.014 0.000 0.248 29 G HA3 -0.177 3.774 3.960 -0.014 0.000 0.248 29 G C -0.226 174.769 174.900 0.159 0.000 0.991 29 G CA 0.540 45.708 45.100 0.114 0.000 0.689 29 G HN 1.700 nan 8.290 nan 0.000 0.522 30 F N -0.662 119.349 119.950 0.102 0.000 2.440 30 F HA 0.911 5.430 4.527 -0.015 0.000 0.328 30 F C 0.091 176.077 175.800 0.310 0.000 1.070 30 F CA -1.761 56.273 58.000 0.056 0.000 1.011 30 F CB 1.436 40.288 39.000 -0.248 0.000 1.226 30 F HN 0.194 nan 8.300 nan 0.000 0.491 31 H N 1.462 120.812 119.070 0.466 0.000 3.129 31 H HA 0.313 4.860 4.556 -0.014 0.000 0.342 31 H C -3.087 172.555 175.328 0.523 0.000 1.092 31 H CA -1.459 54.886 56.048 0.495 0.000 1.310 31 H CB 3.090 32.992 29.762 0.232 0.000 1.932 31 H HN 0.513 nan 8.280 nan 0.000 0.507 32 P HA 0.046 nan 4.420 nan 0.000 0.297 32 P C 0.657 178.065 177.300 0.179 0.000 1.303 32 P CA -0.098 63.041 63.100 0.065 0.000 0.753 32 P CB 0.955 32.694 31.700 0.065 0.000 1.281 33 S N -2.384 113.138 115.700 -0.296 0.000 2.461 33 S HA -0.068 4.394 4.470 -0.014 0.000 0.228 33 S C 0.725 175.309 174.600 -0.027 0.000 1.005 33 S CA 0.360 58.218 58.200 -0.569 0.000 0.942 33 S CB -1.088 61.254 63.200 -1.430 0.000 0.776 33 S HN 0.457 nan 8.310 nan 0.000 0.514 34 D N 1.225 121.601 120.400 -0.040 0.000 2.472 34 D HA 0.372 5.004 4.640 -0.014 0.000 0.248 34 D C -0.537 175.775 176.300 0.019 0.000 1.174 34 D CA 0.451 54.431 54.000 -0.035 0.000 0.883 34 D CB 0.045 40.800 40.800 -0.074 0.000 1.149 34 D HN 0.475 nan 8.370 nan 0.000 0.488 35 I N 1.951 122.503 120.570 -0.029 0.000 2.882 35 I HA 0.240 4.402 4.170 -0.014 0.000 0.298 35 I C -1.665 174.376 176.117 -0.126 0.000 1.462 35 I CA -0.712 60.535 61.300 -0.087 0.000 1.000 35 I CB 1.888 39.710 38.000 -0.297 0.000 1.340 35 I HN 0.363 nan 8.210 nan 0.000 0.462 36 E N 5.719 125.824 120.200 -0.158 0.000 2.199 36 E HA 0.681 5.023 4.350 -0.014 0.000 0.265 36 E C -2.032 174.401 176.600 -0.278 0.000 0.882 36 E CA -0.604 55.691 56.400 -0.175 0.000 0.759 36 E CB 2.076 31.703 29.700 -0.122 0.000 1.148 36 E HN 0.388 nan 8.360 nan 0.000 0.412 37 V N 4.392 124.052 119.914 -0.424 0.000 2.638 37 V HA 0.420 4.532 4.120 -0.014 0.000 0.306 37 V C -0.752 175.017 176.094 -0.541 0.000 1.052 37 V CA -0.899 61.019 62.300 -0.637 0.000 0.885 37 V CB 1.985 33.049 31.823 -1.265 0.000 0.999 37 V HN 0.736 nan 8.190 nan 0.000 0.424 38 D N 3.550 123.753 120.400 -0.328 0.000 2.575 38 D HA 0.595 5.227 4.640 -0.014 0.000 0.236 38 D C -0.845 175.376 176.300 -0.131 0.000 1.075 38 D CA -0.363 53.529 54.000 -0.182 0.000 0.860 38 D CB 3.001 43.739 40.800 -0.104 0.000 1.475 38 D HN 0.298 nan 8.370 nan 0.000 0.474 39 L N 1.520 122.707 121.223 -0.060 0.000 2.325 39 L HA 0.508 4.840 4.340 -0.014 0.000 0.279 39 L C -0.290 176.586 176.870 0.010 0.000 1.054 39 L CA -0.709 54.118 54.840 -0.022 0.000 0.804 39 L CB 1.082 43.131 42.059 -0.016 0.000 1.200 39 L HN 0.120 nan 8.230 nan 0.000 0.436 40 L N 3.469 124.713 121.223 0.035 0.000 2.362 40 L HA 0.525 4.856 4.340 -0.014 0.000 0.275 40 L C -0.371 176.519 176.870 0.033 0.000 0.998 40 L CA -0.608 54.246 54.840 0.023 0.000 0.820 40 L CB 2.093 44.153 42.059 0.002 0.000 1.270 40 L HN 0.524 nan 8.230 nan 0.000 0.415 41 K N 3.704 124.082 120.400 -0.036 0.000 2.339 41 K HA 0.284 4.595 4.320 -0.014 0.000 0.264 41 K C -0.385 176.098 176.600 -0.195 0.000 0.986 41 K CA -0.453 55.682 56.287 -0.253 0.000 0.866 41 K CB 0.666 33.077 32.500 -0.148 0.000 1.103 41 K HN 0.644 nan 8.250 nan 0.000 0.441 42 N N 3.338 121.899 118.700 -0.231 0.000 2.727 42 N HA -0.210 4.522 4.740 -0.014 0.000 0.249 42 N C 0.554 176.023 175.510 -0.068 0.000 1.048 42 N CA 1.437 54.412 53.050 -0.125 0.000 0.714 42 N CB -1.353 37.068 38.487 -0.110 0.000 0.959 42 N HN 1.111 nan 8.380 nan 0.000 0.544 43 G N -1.445 107.323 108.800 -0.054 0.000 2.212 43 G HA2 -0.355 3.596 3.960 -0.014 0.000 0.266 43 G HA3 -0.355 3.596 3.960 -0.014 0.000 0.266 43 G C -0.029 174.855 174.900 -0.026 0.000 0.978 43 G CA 0.882 45.964 45.100 -0.030 0.000 0.632 43 G HN 0.540 nan 8.290 nan 0.000 0.537 44 E N -0.159 120.023 120.200 -0.030 0.000 2.191 44 E HA 0.603 4.945 4.350 -0.014 0.000 0.274 44 E C 0.546 177.139 176.600 -0.012 0.000 0.948 44 E CA -0.954 55.434 56.400 -0.020 0.000 0.802 44 E CB 0.722 30.412 29.700 -0.018 0.000 1.137 44 E HN 0.390 nan 8.360 nan 0.000 0.397 45 R N 3.571 124.065 120.500 -0.010 0.000 2.504 45 R HA -0.003 4.329 4.340 -0.014 0.000 0.291 45 R C -0.439 175.866 176.300 0.009 0.000 0.974 45 R CA 0.154 56.251 56.100 -0.005 0.000 1.077 45 R CB 0.016 30.310 30.300 -0.010 0.000 0.926 45 R HN 0.529 nan 8.270 nan 0.000 0.407 46 I N 3.925 124.507 120.570 0.021 0.000 2.474 46 I HA -0.032 4.130 4.170 -0.014 0.000 0.287 46 I C 1.286 177.418 176.117 0.025 0.000 1.048 46 I CA -0.019 61.301 61.300 0.035 0.000 1.383 46 I CB 1.729 39.761 38.000 0.055 0.000 1.412 46 I HN 0.721 nan 8.210 nan 0.000 0.531 47 E N 3.089 123.302 120.200 0.023 0.000 2.140 47 E HA -0.082 4.260 4.350 -0.014 0.000 0.191 47 E C 1.756 178.366 176.600 0.016 0.000 0.973 47 E CA 1.091 57.502 56.400 0.018 0.000 0.829 47 E CB -0.094 29.614 29.700 0.014 0.000 0.781 47 E HN 0.745 nan 8.360 nan 0.000 0.466 48 K N 0.812 121.219 120.400 0.011 0.000 2.627 48 K HA 0.335 4.646 4.320 -0.014 0.000 0.212 48 K C 0.547 177.133 176.600 -0.022 0.000 1.041 48 K CA 0.027 56.313 56.287 -0.002 0.000 1.205 48 K CB -0.742 31.757 32.500 -0.002 0.000 0.936 48 K HN 0.161 nan 8.250 nan 0.000 0.489 49 V N 2.276 122.186 119.914 -0.006 0.000 2.655 49 V HA 0.082 4.194 4.120 -0.014 0.000 0.300 49 V C 0.418 176.447 176.094 -0.109 0.000 1.044 49 V CA -0.421 61.862 62.300 -0.030 0.000 1.095 49 V CB 1.098 32.963 31.823 0.070 0.000 0.952 49 V HN 0.585 nan 8.190 nan 0.000 0.485 50 E N 3.968 123.946 120.200 -0.369 0.000 2.222 50 E HA 0.515 4.857 4.350 -0.014 0.000 0.267 50 E C -0.770 175.418 176.600 -0.686 0.000 0.963 50 E CA -0.487 55.565 56.400 -0.581 0.000 0.837 50 E CB 2.107 31.352 29.700 -0.759 0.000 1.183 50 E HN 0.943 nan 8.360 nan 0.000 0.403 51 H N -2.053 116.702 119.070 -0.526 0.000 3.012 51 H HA 0.343 4.890 4.556 -0.014 0.000 0.367 51 H C -0.736 174.481 175.328 -0.186 0.000 1.211 51 H CA -0.831 54.898 56.048 -0.531 0.000 1.139 51 H CB 1.020 29.974 29.762 -1.345 0.000 1.838 51 H HN 0.447 nan 8.280 nan 0.000 0.550 52 S N 1.460 117.196 115.700 0.061 0.000 2.614 52 S HA 0.106 4.567 4.470 -0.014 0.000 0.265 52 S C -0.131 174.514 174.600 0.075 0.000 1.303 52 S CA -0.663 57.584 58.200 0.079 0.000 1.000 52 S CB 0.787 64.077 63.200 0.151 0.000 0.935 52 S HN 0.581 nan 8.310 nan 0.000 0.551 53 D N 0.479 120.896 120.400 0.029 0.000 2.368 53 D HA 0.211 4.843 4.640 -0.014 0.000 0.240 53 D C 0.172 176.485 176.300 0.021 0.000 1.169 53 D CA -0.375 53.644 54.000 0.032 0.000 0.906 53 D CB 0.195 40.995 40.800 -0.001 0.000 1.187 53 D HN 0.497 nan 8.370 nan 0.000 0.435 54 L N 1.269 122.506 121.223 0.022 0.000 2.525 54 L HA 0.131 4.462 4.340 -0.014 0.000 0.278 54 L C 0.259 177.072 176.870 -0.096 0.000 1.218 54 L CA 1.038 55.873 54.840 -0.009 0.000 0.878 54 L CB 0.395 42.459 42.059 0.007 0.000 1.127 54 L HN 0.262 nan 8.230 nan 0.000 0.492 55 S N 3.422 118.952 115.700 -0.284 0.000 2.806 55 S HA 0.896 5.358 4.470 -0.014 0.000 0.306 55 S C -1.195 173.167 174.600 -0.397 0.000 1.167 55 S CA -0.422 57.468 58.200 -0.517 0.000 0.847 55 S CB 0.952 63.639 63.200 -0.855 0.000 1.216 55 S HN 0.558 nan 8.310 nan 0.000 0.532 56 F N -0.783 119.013 119.950 -0.257 0.000 2.668 56 F HA 0.783 5.301 4.527 -0.014 0.000 0.309 56 F C -0.343 175.502 175.800 0.076 0.000 1.117 56 F CA -0.964 56.955 58.000 -0.135 0.000 0.951 56 F CB 0.873 39.678 39.000 -0.324 0.000 1.323 56 F HN 0.396 nan 8.300 nan 0.000 0.451 57 S N 0.011 115.913 115.700 0.338 0.000 2.713 57 S HA 0.221 4.683 4.470 -0.014 0.000 0.277 57 S C 1.080 175.669 174.600 -0.017 0.000 1.168 57 S CA -0.335 57.959 58.200 0.157 0.000 0.994 57 S CB 1.561 64.818 63.200 0.094 0.000 1.054 57 S HN 0.748 nan 8.310 nan 0.000 0.555 58 K N 1.336 121.663 120.400 -0.122 0.000 2.160 58 K HA -0.156 4.155 4.320 -0.014 0.000 0.206 58 K C 0.991 177.317 176.600 -0.457 0.000 1.047 58 K CA 2.009 58.127 56.287 -0.282 0.000 0.930 58 K CB -1.243 31.149 32.500 -0.179 0.000 0.720 58 K HN 0.805 nan 8.250 nan 0.000 0.450 59 D N -2.876 117.363 120.400 -0.269 0.000 2.319 59 D HA -0.045 4.587 4.640 -0.014 0.000 0.230 59 D C 0.360 176.587 176.300 -0.121 0.000 1.094 59 D CA 0.192 54.071 54.000 -0.201 0.000 0.856 59 D CB -0.701 40.064 40.800 -0.059 0.000 0.915 59 D HN 0.666 nan 8.370 nan 0.000 0.517 60 W N 0.104 121.335 121.300 -0.115 0.000 1.828 60 W HA -0.284 4.368 4.660 -0.014 0.000 0.253 60 W C 0.338 176.589 176.519 -0.447 0.000 1.019 60 W CA 0.473 57.602 57.345 -0.358 0.000 0.447 60 W CB -2.465 26.752 29.460 -0.404 0.000 2.033 60 W HN 0.201 nan 8.180 nan 0.000 1.268 61 S N 0.760 116.407 115.700 -0.089 0.000 2.565 61 S HA 0.593 5.055 4.470 -0.014 0.000 0.276 61 S C -0.144 174.276 174.600 -0.299 0.000 1.326 61 S CA -0.655 57.455 58.200 -0.151 0.000 1.045 61 S CB 0.820 64.014 63.200 -0.010 0.000 0.918 61 S HN 0.062 nan 8.310 nan 0.000 0.505 62 F N 1.818 121.567 119.950 -0.336 0.000 2.380 62 F HA 0.558 5.076 4.527 -0.015 0.000 0.325 62 F C 0.314 175.777 175.800 -0.562 0.000 1.136 62 F CA -0.578 57.081 58.000 -0.568 0.000 1.171 62 F CB 0.638 39.010 39.000 -1.047 0.000 1.230 62 F HN 0.770 nan 8.300 nan 0.000 0.554 63 Y N -0.738 119.517 120.300 -0.075 0.000 2.571 63 Y HA 0.831 5.373 4.550 -0.013 0.000 0.341 63 Y C -2.047 173.940 175.900 0.145 0.000 1.076 63 Y CA -1.798 56.295 58.100 -0.011 0.000 1.029 63 Y CB 1.172 39.574 38.460 -0.097 0.000 1.308 63 Y HN 0.459 nan 8.280 nan 0.000 0.461 64 L N 3.215 124.622 121.223 0.307 0.000 2.434 64 L HA 0.573 4.905 4.340 -0.014 0.000 0.260 64 L C -1.682 175.410 176.870 0.370 0.000 0.983 64 L CA -1.137 53.893 54.840 0.317 0.000 0.820 64 L CB 2.617 44.914 42.059 0.396 0.000 1.361 64 L HN 0.754 nan 8.230 nan 0.000 0.410 65 L N 1.863 123.324 121.223 0.396 0.000 2.325 65 L HA 0.562 4.894 4.340 -0.014 0.000 0.281 65 L C -1.463 175.626 176.870 0.365 0.000 1.004 65 L CA 0.039 55.159 54.840 0.466 0.000 0.823 65 L CB 1.053 43.374 42.059 0.436 0.000 1.236 65 L HN 0.269 nan 8.230 nan 0.000 0.415 66 Y N 5.210 125.669 120.300 0.266 0.000 2.387 66 Y HA 0.670 5.211 4.550 -0.015 0.000 0.336 66 Y C -0.631 175.387 175.900 0.197 0.000 1.067 66 Y CA -0.124 58.086 58.100 0.183 0.000 1.114 66 Y CB 1.618 40.115 38.460 0.061 0.000 1.208 66 Y HN 0.608 nan 8.280 nan 0.000 0.458 67 Y N -1.140 119.235 120.300 0.124 0.000 2.592 67 Y HA 0.732 5.273 4.550 -0.015 0.000 0.334 67 Y C -1.046 174.907 175.900 0.088 0.000 1.136 67 Y CA -1.322 56.806 58.100 0.047 0.000 1.042 67 Y CB 1.678 40.151 38.460 0.022 0.000 1.325 67 Y HN 0.542 nan 8.280 nan 0.000 0.457 68 T N 0.803 115.456 114.554 0.166 0.000 2.942 68 T HA 0.286 4.628 4.350 -0.014 0.000 0.327 68 T C -1.529 173.182 174.700 0.017 0.000 1.360 68 T CA -0.682 61.463 62.100 0.075 0.000 1.055 68 T CB 1.594 70.441 68.868 -0.035 0.000 1.261 68 T HN 0.824 nan 8.240 nan 0.000 0.485 69 E N 1.899 121.996 120.200 -0.172 0.000 2.398 69 E HA 0.475 4.816 4.350 -0.014 0.000 0.263 69 E C -0.670 175.864 176.600 -0.110 0.000 1.046 69 E CA 0.126 56.225 56.400 -0.501 0.000 0.908 69 E CB 0.459 29.862 29.700 -0.494 0.000 0.963 69 E HN 0.435 nan 8.360 nan 0.000 0.431 70 F N -1.230 118.471 119.950 -0.415 0.000 2.741 70 F HA 0.443 4.957 4.527 -0.021 0.000 0.313 70 F C -1.304 174.325 175.800 -0.286 0.000 1.153 70 F CA -1.226 56.573 58.000 -0.335 0.000 0.931 70 F CB 1.186 39.862 39.000 -0.541 0.000 1.335 70 F HN 0.067 nan 8.300 nan 0.000 0.460 71 T N 3.914 118.172 114.554 -0.492 0.000 2.892 71 T HA 0.478 4.819 4.350 -0.014 0.000 0.311 71 T C -2.892 171.510 174.700 -0.496 0.000 1.033 71 T CA -1.141 60.645 62.100 -0.525 0.000 0.991 71 T CB 1.373 70.122 68.868 -0.198 0.000 0.981 71 T HN 0.455 nan 8.240 nan 0.000 0.457 72 P HA 0.258 nan 4.420 nan 0.000 0.271 72 P C -0.142 177.183 177.300 0.041 0.000 1.216 72 P CA -0.142 62.865 63.100 -0.155 0.000 0.776 72 P CB 0.691 32.387 31.700 -0.007 0.000 0.881 73 T N -2.234 112.430 114.554 0.184 0.000 2.858 73 T HA 0.268 4.610 4.350 -0.014 0.000 0.285 73 T C 0.979 175.759 174.700 0.134 0.000 1.052 73 T CA -0.638 61.533 62.100 0.119 0.000 1.009 73 T CB 1.546 70.474 68.868 0.100 0.000 1.241 73 T HN 0.382 nan 8.240 nan 0.000 0.542 74 E N 0.114 120.364 120.200 0.083 0.000 2.106 74 E HA -0.073 4.268 4.350 -0.014 0.000 0.192 74 E C 2.254 178.897 176.600 0.070 0.000 0.984 74 E CA 1.364 57.804 56.400 0.066 0.000 0.806 74 E CB -0.256 29.468 29.700 0.039 0.000 0.750 74 E HN 0.721 nan 8.360 nan 0.000 0.458 75 K N 0.703 121.145 120.400 0.069 0.000 2.244 75 K HA 0.023 4.335 4.320 -0.014 0.000 0.200 75 K C 0.690 177.323 176.600 0.056 0.000 1.052 75 K CA 0.687 57.005 56.287 0.051 0.000 0.980 75 K CB -0.260 32.258 32.500 0.030 0.000 0.838 75 K HN 0.044 nan 8.250 nan 0.000 0.481 76 D N 2.115 122.562 120.400 0.078 0.000 2.458 76 D HA 0.128 4.760 4.640 -0.014 0.000 0.243 76 D C -0.789 175.523 176.300 0.021 0.000 1.146 76 D CA 0.295 54.299 54.000 0.006 0.000 0.877 76 D CB 1.074 41.894 40.800 0.032 0.000 1.176 76 D HN 0.343 nan 8.370 nan 0.000 0.461 77 E N 1.589 121.712 120.200 -0.128 0.000 2.166 77 E HA 0.370 4.712 4.350 -0.014 0.000 0.275 77 E C -0.790 175.701 176.600 -0.183 0.000 0.941 77 E CA -0.653 55.740 56.400 -0.011 0.000 0.784 77 E CB 1.274 30.980 29.700 0.009 0.000 1.115 77 E HN 0.305 nan 8.360 nan 0.000 0.399 78 Y N 0.081 120.549 120.300 0.280 0.000 2.509 78 Y HA 0.780 5.319 4.550 -0.018 0.000 0.341 78 Y C 0.465 176.470 175.900 0.175 0.000 1.038 78 Y CA -0.725 57.493 58.100 0.198 0.000 1.089 78 Y CB 2.446 41.002 38.460 0.159 0.000 1.241 78 Y HN 0.783 nan 8.280 nan 0.000 0.468 79 A N 0.488 123.443 122.820 0.224 0.000 2.599 79 A HA 0.688 5.000 4.320 -0.014 0.000 0.290 79 A C -1.914 175.714 177.584 0.073 0.000 1.101 79 A CA -0.752 51.372 52.037 0.145 0.000 0.674 79 A CB 1.140 20.196 19.000 0.093 0.000 1.277 79 A HN 0.845 nan 8.150 nan 0.000 0.419 80 c N 0.679 119.306 118.600 0.046 0.000 2.441 80 c HA 0.854 5.416 4.570 -0.014 0.000 0.318 80 c C -0.217 173.854 174.090 -0.032 0.000 1.222 80 c CA -0.453 55.870 56.329 -0.011 0.000 1.474 80 c CB 0.551 43.059 42.510 -0.004 0.000 2.125 80 c HN 0.920 nan 8.230 nan 0.000 0.479 81 R N 4.730 125.186 120.500 -0.075 0.000 2.437 81 R HA 0.795 5.127 4.340 -0.014 0.000 0.310 81 R C -1.791 174.430 176.300 -0.130 0.000 0.955 81 R CA -0.345 55.708 56.100 -0.077 0.000 0.851 81 R CB 1.556 31.818 30.300 -0.063 0.000 1.161 81 R HN 0.657 nan 8.270 nan 0.000 0.446 82 V N 4.160 124.003 119.914 -0.118 0.000 2.588 82 V HA 0.367 4.479 4.120 -0.014 0.000 0.304 82 V C -0.731 175.297 176.094 -0.111 0.000 1.042 82 V CA -0.976 61.228 62.300 -0.160 0.000 0.877 82 V CB 1.847 33.560 31.823 -0.183 0.000 0.996 82 V HN 0.731 nan 8.190 nan 0.000 0.425 83 N N 2.515 121.147 118.700 -0.114 0.000 2.314 83 N HA 0.542 5.274 4.740 -0.014 0.000 0.304 83 N C -1.209 174.291 175.510 -0.016 0.000 1.073 83 N CA -0.400 52.615 53.050 -0.058 0.000 0.822 83 N CB 1.436 39.886 38.487 -0.061 0.000 1.280 83 N HN 0.904 nan 8.380 nan 0.000 0.489 84 H N 1.994 120.999 119.070 -0.109 0.000 3.046 84 H HA 0.175 4.724 4.556 -0.013 0.000 0.361 84 H C 0.032 175.336 175.328 -0.040 0.000 1.235 84 H CA -0.530 55.460 56.048 -0.097 0.000 1.146 84 H CB 1.694 31.380 29.762 -0.127 0.000 1.859 84 H HN 0.285 nan 8.280 nan 0.000 0.548 85 V N 3.064 122.682 119.914 -0.495 0.000 2.660 85 V HA -0.231 3.881 4.120 -0.014 0.000 0.257 85 V C 2.025 178.074 176.094 -0.075 0.000 1.088 85 V CA 3.011 65.154 62.300 -0.261 0.000 1.106 85 V CB -0.584 31.070 31.823 -0.282 0.000 0.686 85 V HN 0.892 nan 8.190 nan 0.000 0.481 86 T N -2.562 112.042 114.554 0.083 0.000 3.113 86 T HA 0.218 4.560 4.350 -0.014 0.000 0.256 86 T C 0.542 175.312 174.700 0.117 0.000 1.131 86 T CA 0.066 62.266 62.100 0.167 0.000 1.074 86 T CB -0.258 68.787 68.868 0.295 0.000 0.944 86 T HN 0.346 nan 8.240 nan 0.000 0.516 87 L N 2.035 123.316 121.223 0.097 0.000 2.322 87 L HA 0.424 4.756 4.340 -0.014 0.000 0.279 87 L C 1.641 178.526 176.870 0.025 0.000 1.036 87 L CA -0.712 54.162 54.840 0.056 0.000 0.807 87 L CB 1.692 43.780 42.059 0.048 0.000 1.226 87 L HN 0.170 nan 8.230 nan 0.000 0.433 88 S N 0.893 116.604 115.700 0.019 0.000 2.461 88 S HA -0.016 4.446 4.470 -0.014 0.000 0.228 88 S C 0.360 174.961 174.600 0.001 0.000 1.005 88 S CA 0.067 58.272 58.200 0.008 0.000 0.942 88 S CB -0.041 63.165 63.200 0.009 0.000 0.776 88 S HN 0.755 nan 8.310 nan 0.000 0.514 89 Q N -0.660 119.141 119.800 0.001 0.000 2.630 89 Q HA 0.586 4.918 4.340 -0.014 0.000 0.295 89 Q C -3.513 172.482 176.000 -0.009 0.000 0.944 89 Q CA -2.424 53.376 55.803 -0.006 0.000 0.766 89 Q CB 0.244 28.978 28.738 -0.006 0.000 1.471 89 Q HN -0.077 nan 8.270 nan 0.000 0.416 90 P HA -0.009 nan 4.420 nan 0.000 0.266 90 P C -1.124 176.163 177.300 -0.020 0.000 1.195 90 P CA -0.185 62.898 63.100 -0.027 0.000 0.768 90 P CB 0.589 32.268 31.700 -0.036 0.000 0.838 91 K N 3.978 124.363 120.400 -0.025 0.000 2.185 91 K HA 0.476 4.788 4.320 -0.014 0.000 0.269 91 K C -0.547 176.044 176.600 -0.016 0.000 0.987 91 K CA -0.640 55.639 56.287 -0.014 0.000 0.865 91 K CB -0.074 32.420 32.500 -0.010 0.000 1.090 91 K HN 0.379 nan 8.250 nan 0.000 0.450 92 I N 3.798 124.367 120.570 -0.002 0.000 2.378 92 I HA 0.403 4.565 4.170 -0.014 0.000 0.291 92 I C -0.632 175.501 176.117 0.027 0.000 0.992 92 I CA -1.083 60.221 61.300 0.006 0.000 1.154 92 I CB 2.171 40.176 38.000 0.008 0.000 1.315 92 I HN 0.331 nan 8.210 nan 0.000 0.448 93 V N 6.837 126.776 119.914 0.042 0.000 2.409 93 V HA 0.331 4.443 4.120 -0.014 0.000 0.291 93 V C 0.072 176.230 176.094 0.106 0.000 1.020 93 V CA -0.917 61.426 62.300 0.072 0.000 0.848 93 V CB 1.559 33.432 31.823 0.084 0.000 0.990 93 V HN 0.634 nan 8.190 nan 0.000 0.430 94 K N 3.016 123.484 120.400 0.115 0.000 2.185 94 K HA 0.254 4.565 4.320 -0.014 0.000 0.271 94 K C -0.638 176.104 176.600 0.237 0.000 1.013 94 K CA -0.502 55.881 56.287 0.159 0.000 0.943 94 K CB 1.302 33.867 32.500 0.109 0.000 0.998 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 3.439 124.800 121.300 0.101 0.000 2.287 95 W HA 0.086 4.761 4.660 0.027 0.000 0.313 95 W C -0.631 175.961 176.519 0.122 0.000 1.267 95 W CA -0.163 57.249 57.345 0.112 0.000 1.201 95 W CB 0.523 30.057 29.460 0.124 0.000 1.196 95 W HN 0.414 nan 8.180 nan 0.000 0.536 96 D N 5.702 125.877 120.400 -0.376 0.000 2.471 96 D HA 0.144 4.776 4.640 -0.014 0.000 0.245 96 D C 1.340 177.223 176.300 -0.696 0.000 1.116 96 D CA -0.551 53.151 54.000 -0.496 0.000 0.853 96 D CB 1.111 41.805 40.800 -0.177 0.000 1.123 96 D HN 0.665 nan 8.370 nan 0.000 0.540 97 R N 2.333 122.235 120.500 -0.996 0.000 2.241 97 R HA -0.074 4.257 4.340 -0.014 0.000 0.224 97 R C -0.012 176.182 176.300 -0.177 0.000 1.101 97 R CA 0.987 56.736 56.100 -0.585 0.000 0.995 97 R CB 0.083 30.081 30.300 -0.504 0.000 0.870 97 R HN 0.180 nan 8.270 nan 0.000 0.463 98 D N -0.266 120.030 120.400 -0.173 0.000 2.348 98 D HA 0.092 4.724 4.640 -0.014 0.000 0.211 98 D C 0.536 176.817 176.300 -0.032 0.000 0.998 98 D CA 0.581 54.538 54.000 -0.071 0.000 0.873 98 D CB 0.274 41.032 40.800 -0.070 0.000 0.925 98 D HN 0.172 nan 8.370 nan 0.000 0.524 99 M N 0.000 119.580 119.600 -0.033 0.000 2.572 99 M HA 0.000 4.472 4.480 -0.014 0.000 0.227 99 M CA 0.000 55.307 55.300 0.012 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411