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 3bgu_1_B DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXGI RHIALFRWND TVTPDQVEQV ITALSKLPAA IPELKNYAFG DATA SEQUENCE ADLGLAAGNY DFAVVADLDG EDGFRAYQDH PDHRAALAII APXLADRVAV DATA SEQUENCE QFAL 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.588 176.600 -0.021 0.000 1.382 -6 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 -6 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 -5 N N 1.602 120.281 118.700 -0.036 0.000 2.448 -5 N HA 0.265 5.004 4.740 -0.001 0.000 0.250 -5 N C 0.391 175.777 175.510 -0.207 0.000 1.136 -5 N CA 0.581 53.575 53.050 -0.094 0.000 0.953 -5 N CB 1.418 39.851 38.487 -0.091 0.000 1.251 -5 N HN 0.424 nan 8.380 nan 0.000 0.502 -4 L N 3.324 124.438 121.223 -0.183 0.000 2.607 -4 L HA 0.266 4.606 4.340 -0.001 0.000 0.228 -4 L C 0.037 176.660 176.870 -0.412 0.000 1.123 -4 L CA -0.273 54.430 54.840 -0.229 0.000 0.890 -4 L CB -1.510 40.538 42.059 -0.019 0.000 1.103 -4 L HN 0.498 nan 8.230 nan 0.000 0.468 -3 Y N 1.232 121.222 120.300 -0.517 0.000 2.584 -3 Y HA 0.510 5.060 4.550 0.000 0.000 0.351 -3 Y C -0.635 174.910 175.900 -0.591 0.000 1.030 -3 Y CA -0.706 57.143 58.100 -0.418 0.000 1.332 -3 Y CB -0.128 38.194 38.460 -0.229 0.000 1.148 -3 Y HN 0.283 nan 8.280 nan 0.000 0.528 -2 F N 3.747 123.386 119.950 -0.519 0.000 2.495 -2 F HA 0.326 4.853 4.527 0.000 0.000 0.327 -2 F C 1.048 176.536 175.800 -0.520 0.000 1.103 -2 F CA -0.824 56.951 58.000 -0.374 0.000 0.949 -2 F CB 1.932 40.813 39.000 -0.199 0.000 1.142 -2 F HN 0.432 nan 8.300 nan 0.000 0.457 -1 Q N 1.595 121.317 119.800 -0.129 0.000 2.172 -1 Q HA 0.110 4.450 4.340 -0.001 0.000 0.200 -1 Q C 1.001 176.980 176.000 -0.036 0.000 0.964 -1 Q CA 0.955 56.703 55.803 -0.092 0.000 0.855 -1 Q CB 0.164 28.910 28.738 0.014 0.000 0.918 -1 Q HN 0.881 nan 8.270 nan 0.000 0.444 3 I N 1.162 121.360 120.570 -0.621 0.000 2.465 3 I HA 0.521 4.691 4.170 -0.001 0.000 0.291 3 I C 0.189 176.062 176.117 -0.407 0.000 1.014 3 I CA -0.951 60.087 61.300 -0.437 0.000 1.093 3 I CB 2.424 40.248 38.000 -0.294 0.000 1.267 3 I HN 0.432 nan 8.210 nan 0.000 0.431 4 R N 4.538 124.688 120.500 -0.584 0.000 2.265 4 R HA 0.332 4.671 4.340 -0.001 0.000 0.328 4 R C -0.857 175.261 176.300 -0.302 0.000 0.969 4 R CA -0.595 55.204 56.100 -0.502 0.000 0.832 4 R CB 0.655 30.448 30.300 -0.844 0.000 1.139 4 R HN 0.585 nan 8.270 nan 0.000 0.457 5 H N 4.594 123.573 119.070 -0.152 0.000 2.489 5 H HA 0.406 4.961 4.556 -0.001 0.000 0.322 5 H C -0.889 174.476 175.328 0.062 0.000 1.091 5 H CA -0.267 55.782 56.048 0.000 0.000 1.291 5 H CB 0.626 30.513 29.762 0.209 0.000 1.436 5 H HN 0.524 nan 8.280 nan 0.000 0.480 6 I N 4.265 124.476 120.570 -0.599 0.000 2.466 6 I HA 0.543 4.713 4.170 -0.001 0.000 0.289 6 I C -0.777 175.019 176.117 -0.536 0.000 1.026 6 I CA -0.907 60.117 61.300 -0.461 0.000 1.078 6 I CB 1.951 39.859 38.000 -0.153 0.000 1.249 6 I HN 0.747 nan 8.210 nan 0.000 0.429 7 A N 7.547 130.120 122.820 -0.412 0.000 2.356 7 A HA 0.881 5.201 4.320 -0.001 0.000 0.310 7 A C -1.060 176.264 177.584 -0.434 0.000 1.075 7 A CA -0.483 51.408 52.037 -0.242 0.000 0.746 7 A CB 1.129 20.127 19.000 -0.004 0.000 1.221 7 A HN 0.671 nan 8.150 nan 0.000 0.443 8 L N 2.331 123.380 121.223 -0.290 0.000 2.322 8 L HA 0.621 4.961 4.340 -0.001 0.000 0.281 8 L C -1.300 175.568 176.870 -0.003 0.000 1.014 8 L CA -0.475 54.224 54.840 -0.234 0.000 0.815 8 L CB 1.436 43.432 42.059 -0.106 0.000 1.247 8 L HN 0.594 nan 8.230 nan 0.000 0.421 9 F N 1.624 121.603 119.950 0.047 0.000 2.480 9 F HA 0.579 5.106 4.527 -0.001 0.000 0.329 9 F C 0.263 175.744 175.800 -0.531 0.000 1.091 9 F CA -1.030 56.810 58.000 -0.267 0.000 0.972 9 F CB 1.527 40.123 39.000 -0.672 0.000 1.150 9 F HN 0.353 nan 8.300 nan 0.000 0.467 10 R N 2.450 122.665 120.500 -0.475 0.000 2.393 10 R HA 0.374 4.714 4.340 -0.001 0.000 0.315 10 R C -1.408 174.675 176.300 -0.362 0.000 0.952 10 R CA -0.574 55.130 56.100 -0.659 0.000 0.842 10 R CB 0.928 30.616 30.300 -1.020 0.000 1.163 10 R HN 0.753 nan 8.270 nan 0.000 0.450 11 W N 3.724 124.995 121.300 -0.048 0.000 2.150 11 W HA 0.078 4.738 4.660 -0.001 0.000 0.341 11 W C 0.913 177.394 176.519 -0.063 0.000 1.276 11 W CA -0.692 56.624 57.345 -0.048 0.000 1.238 11 W CB 0.359 29.806 29.460 -0.022 0.000 1.128 11 W HN 0.592 nan 8.180 nan 0.000 0.581 12 N N 0.224 119.063 118.700 0.233 0.000 2.448 12 N HA 0.079 4.819 4.740 -0.001 0.000 0.274 12 N C 0.257 175.818 175.510 0.085 0.000 1.239 12 N CA -0.361 52.752 53.050 0.104 0.000 0.982 12 N CB 0.272 38.793 38.487 0.058 0.000 1.199 12 N HN 0.338 nan 8.380 nan 0.000 0.576 13 D N -0.863 119.564 120.400 0.044 0.000 2.218 13 D HA -0.095 4.544 4.640 -0.001 0.000 0.204 13 D C 1.130 177.431 176.300 0.002 0.000 0.976 13 D CA 1.251 55.266 54.000 0.025 0.000 0.853 13 D CB -0.519 40.290 40.800 0.015 0.000 0.939 13 D HN 0.653 nan 8.370 nan 0.000 0.481 14 T N 0.205 114.754 114.554 -0.008 0.000 2.760 14 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 14 T C 0.953 175.609 174.700 -0.073 0.000 1.047 14 T CA 0.486 62.564 62.100 -0.037 0.000 1.139 14 T CB -0.014 68.829 68.868 -0.041 0.000 0.855 14 T HN -0.041 nan 8.240 nan 0.000 0.471 15 V N 2.849 122.712 119.914 -0.085 0.000 2.614 15 V HA 0.315 4.434 4.120 -0.001 0.000 0.291 15 V C 0.720 176.712 176.094 -0.169 0.000 1.049 15 V CA -0.446 61.732 62.300 -0.203 0.000 1.038 15 V CB 0.951 32.570 31.823 -0.341 0.000 0.980 15 V HN 0.497 nan 8.190 nan 0.000 0.481 16 T N 2.522 116.955 114.554 -0.201 0.000 2.932 16 T HA 0.469 4.819 4.350 -0.001 0.000 0.289 16 T C -2.036 172.570 174.700 -0.156 0.000 1.039 16 T CA -2.143 59.876 62.100 -0.136 0.000 1.024 16 T CB 1.954 70.760 68.868 -0.104 0.000 1.090 16 T HN 0.343 nan 8.240 nan 0.000 0.496 17 P HA -0.087 nan 4.420 nan 0.000 0.216 17 P C 0.907 178.166 177.300 -0.069 0.000 1.150 17 P CA 1.035 64.101 63.100 -0.056 0.000 0.843 17 P CB 0.033 31.726 31.700 -0.011 0.000 0.787 18 D N -1.020 119.336 120.400 -0.073 0.000 2.144 18 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 18 D C 2.068 178.303 176.300 -0.108 0.000 0.978 18 D CA 1.014 54.974 54.000 -0.067 0.000 0.833 18 D CB -0.479 40.288 40.800 -0.056 0.000 0.961 18 D HN 0.303 nan 8.370 nan 0.000 0.470 19 Q N 0.145 119.844 119.800 -0.169 0.000 2.124 19 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 19 Q C 2.343 178.148 176.000 -0.324 0.000 0.977 19 Q CA 0.801 56.456 55.803 -0.247 0.000 0.850 19 Q CB 0.103 28.656 28.738 -0.308 0.000 0.901 19 Q HN 0.163 nan 8.270 nan 0.000 0.429 20 V N 1.140 120.850 119.914 -0.341 0.000 2.343 20 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 20 V C 2.124 178.174 176.094 -0.072 0.000 1.051 20 V CA 1.629 63.753 62.300 -0.295 0.000 1.036 20 V CB -0.409 31.342 31.823 -0.120 0.000 0.654 20 V HN 0.304 nan 8.190 nan 0.000 0.451 21 E N 0.089 120.277 120.200 -0.019 0.000 2.152 21 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 21 E C 2.584 179.199 176.600 0.025 0.000 0.983 21 E CA 1.416 57.847 56.400 0.052 0.000 0.818 21 E CB -0.259 29.470 29.700 0.048 0.000 0.758 21 E HN 0.773 nan 8.360 nan 0.000 0.467 22 Q N 0.724 120.500 119.800 -0.040 0.000 2.077 22 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 22 Q C 2.460 178.430 176.000 -0.050 0.000 0.989 22 Q CA 2.017 57.790 55.803 -0.051 0.000 0.853 22 Q CB -1.165 27.517 28.738 -0.092 0.000 0.907 22 Q HN 0.206 nan 8.270 nan 0.000 0.418 23 V N 0.488 120.343 119.914 -0.097 0.000 2.307 23 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 23 V C 2.495 178.589 176.094 -0.000 0.000 1.045 23 V CA 1.720 63.957 62.300 -0.106 0.000 1.024 23 V CB -0.595 31.077 31.823 -0.252 0.000 0.651 23 V HN 0.669 nan 8.190 nan 0.000 0.449 24 I N 0.171 120.826 120.570 0.142 0.000 2.151 24 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 24 I C 2.583 178.833 176.117 0.221 0.000 1.080 24 I CA 2.134 63.636 61.300 0.337 0.000 1.339 24 I CB -0.639 37.627 38.000 0.442 0.000 1.039 24 I HN 0.329 nan 8.210 nan 0.000 0.409 25 T N 0.533 115.172 114.554 0.141 0.000 2.684 25 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 25 T C 2.010 176.753 174.700 0.072 0.000 1.036 25 T CA 1.549 63.715 62.100 0.110 0.000 1.148 25 T CB -0.392 68.517 68.868 0.068 0.000 0.863 25 T HN 0.510 nan 8.240 nan 0.000 0.436 26 A N 1.214 124.049 122.820 0.024 0.000 1.858 26 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 26 A C 2.170 179.751 177.584 -0.004 0.000 1.190 26 A CA 1.260 53.299 52.037 0.004 0.000 0.617 26 A CB -0.827 18.161 19.000 -0.020 0.000 0.827 26 A HN 0.350 nan 8.150 nan 0.000 0.443 27 L N 0.957 122.124 121.223 -0.094 0.000 2.131 27 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 27 L C 2.907 179.763 176.870 -0.023 0.000 1.092 27 L CA 2.193 56.913 54.840 -0.200 0.000 0.759 27 L CB -0.847 40.703 42.059 -0.848 0.000 0.903 27 L HN 0.611 nan 8.230 nan 0.000 0.435 28 S N -1.115 114.662 115.700 0.128 0.000 2.442 28 S HA -0.202 4.268 4.470 -0.001 0.000 0.236 28 S C 1.819 176.557 174.600 0.230 0.000 1.007 28 S CA 0.955 59.383 58.200 0.380 0.000 0.965 28 S CB -0.371 63.042 63.200 0.356 0.000 0.773 28 S HN 0.470 nan 8.310 nan 0.000 0.504 29 K N 0.535 121.013 120.400 0.129 0.000 2.426 29 K HA 0.345 4.665 4.320 -0.001 0.000 0.193 29 K C 1.676 178.299 176.600 0.038 0.000 1.028 29 K CA 0.124 56.459 56.287 0.079 0.000 1.047 29 K CB -0.138 32.395 32.500 0.055 0.000 0.821 29 K HN 0.348 nan 8.250 nan 0.000 0.513 30 L N 0.880 122.112 121.223 0.015 0.000 2.072 30 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 30 L C -0.866 175.911 176.870 -0.156 0.000 1.079 30 L CA 1.105 55.878 54.840 -0.112 0.000 0.752 30 L CB -1.217 40.701 42.059 -0.235 0.000 0.906 30 L HN 0.025 nan 8.230 nan 0.000 0.436 31 P HA -0.232 nan 4.420 nan 0.000 0.216 31 P C 1.438 178.723 177.300 -0.026 0.000 1.154 31 P CA 2.023 65.098 63.100 -0.042 0.000 0.865 31 P CB 0.001 31.750 31.700 0.082 0.000 0.789 32 A N -0.778 122.044 122.820 0.003 0.000 2.015 32 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 32 A C 2.196 179.777 177.584 -0.006 0.000 1.163 32 A CA 1.816 53.859 52.037 0.009 0.000 0.646 32 A CB -1.265 17.752 19.000 0.028 0.000 0.806 32 A HN 0.222 nan 8.150 nan 0.000 0.448 33 A N -0.938 121.861 122.820 -0.035 0.000 2.044 33 A HA 0.424 4.744 4.320 -0.001 0.000 0.213 33 A C 0.809 178.320 177.584 -0.121 0.000 1.169 33 A CA 0.345 52.362 52.037 -0.034 0.000 0.724 33 A CB 0.004 18.989 19.000 -0.025 0.000 0.840 33 A HN 0.370 nan 8.150 nan 0.000 0.463 34 I N 1.104 121.536 120.570 -0.229 0.000 2.464 34 I HA 0.229 4.399 4.170 -0.001 0.000 0.277 34 I C -1.894 174.145 176.117 -0.129 0.000 1.040 34 I CA -1.837 59.245 61.300 -0.363 0.000 1.153 34 I CB 2.052 39.778 38.000 -0.457 0.000 1.274 34 I HN 0.044 nan 8.210 nan 0.000 0.469 35 P HA -0.068 nan 4.420 nan 0.000 0.230 35 P C 0.757 178.065 177.300 0.014 0.000 1.158 35 P CA 1.062 64.166 63.100 0.007 0.000 0.769 35 P CB 0.438 32.162 31.700 0.041 0.000 0.807 36 E N -0.289 119.920 120.200 0.015 0.000 2.371 36 E HA 0.064 4.414 4.350 -0.001 0.000 0.194 36 E C 0.736 177.337 176.600 0.001 0.000 1.012 36 E CA 0.077 56.496 56.400 0.032 0.000 0.860 36 E CB -0.520 29.217 29.700 0.061 0.000 0.811 36 E HN 0.286 nan 8.360 nan 0.000 0.502 37 L N 1.997 123.187 121.223 -0.055 0.000 2.456 37 L HA 0.025 4.365 4.340 -0.001 0.000 0.277 37 L C 1.272 178.141 176.870 -0.002 0.000 1.124 37 L CA -0.197 54.593 54.840 -0.084 0.000 0.880 37 L CB 0.542 42.501 42.059 -0.168 0.000 1.192 37 L HN -0.010 nan 8.230 nan 0.000 0.463 38 K N 1.951 122.378 120.400 0.045 0.000 2.098 38 K HA 0.154 4.474 4.320 -0.001 0.000 0.203 38 K C 0.259 176.893 176.600 0.055 0.000 1.051 38 K CA 0.832 57.153 56.287 0.057 0.000 0.957 38 K CB 0.109 32.678 32.500 0.115 0.000 0.738 38 K HN 0.561 nan 8.250 nan 0.000 0.447 39 N N -0.704 118.052 118.700 0.092 0.000 2.357 39 N HA 0.212 4.952 4.740 -0.001 0.000 0.284 39 N C -1.642 173.992 175.510 0.208 0.000 1.236 39 N CA -0.507 52.611 53.050 0.113 0.000 0.774 39 N CB 2.029 40.566 38.487 0.083 0.000 1.534 39 N HN -0.104 nan 8.380 nan 0.000 0.478 40 Y N 0.319 120.644 120.300 0.041 0.000 2.348 40 Y HA 0.555 5.104 4.550 -0.001 0.000 0.321 40 Y C -1.714 174.258 175.900 0.119 0.000 1.163 40 Y CA -0.797 57.360 58.100 0.096 0.000 1.070 40 Y CB 1.068 39.610 38.460 0.137 0.000 1.250 40 Y HN 0.722 nan 8.280 nan 0.000 0.425 41 A N 5.942 128.635 122.820 -0.212 0.000 2.449 41 A HA 0.919 5.238 4.320 -0.001 0.000 0.302 41 A C -1.866 175.545 177.584 -0.289 0.000 1.048 41 A CA -0.521 51.354 52.037 -0.270 0.000 0.708 41 A CB 1.059 19.944 19.000 -0.192 0.000 1.274 41 A HN 0.913 nan 8.150 nan 0.000 0.410 42 F N -0.646 119.123 119.950 -0.301 0.000 2.713 42 F HA 0.925 5.452 4.527 -0.000 0.000 0.311 42 F C -0.004 175.582 175.800 -0.356 0.000 1.141 42 F CA -0.332 57.479 58.000 -0.315 0.000 0.939 42 F CB 1.131 40.038 39.000 -0.154 0.000 1.325 42 F HN 1.491 nan 8.300 nan 0.000 0.453 43 G N -0.070 108.379 108.800 -0.586 0.000 2.316 43 G HA2 0.629 4.589 3.960 -0.001 0.000 0.296 43 G HA3 0.629 4.589 3.960 -0.001 0.000 0.296 43 G C -1.999 172.326 174.900 -0.958 0.000 1.399 43 G CA -0.399 44.303 45.100 -0.663 0.000 0.833 43 G HN 1.347 nan 8.290 nan 0.000 0.565 44 A N -0.113 122.498 122.820 -0.348 0.000 2.371 44 A HA 0.600 4.920 4.320 -0.001 0.000 0.257 44 A C 0.310 177.881 177.584 -0.022 0.000 1.089 44 A CA 0.380 52.425 52.037 0.014 0.000 0.794 44 A CB 0.485 19.656 19.000 0.284 0.000 1.029 44 A HN 0.942 nan 8.150 nan 0.000 0.488 45 D N 0.768 121.195 120.400 0.046 0.000 2.472 45 D HA 0.122 4.762 4.640 -0.001 0.000 0.237 45 D C 0.717 177.039 176.300 0.038 0.000 1.141 45 D CA 0.316 54.331 54.000 0.025 0.000 0.875 45 D CB 0.325 41.159 40.800 0.057 0.000 1.192 45 D HN 0.374 nan 8.370 nan 0.000 0.450 46 L N 2.648 123.878 121.223 0.011 0.000 2.591 46 L HA 0.224 4.564 4.340 -0.001 0.000 0.228 46 L C 1.675 178.559 176.870 0.023 0.000 1.133 46 L CA 0.354 55.202 54.840 0.013 0.000 0.880 46 L CB -0.316 41.738 42.059 -0.008 0.000 1.033 46 L HN 0.854 nan 8.230 nan 0.000 0.450 47 G N 0.258 109.076 108.800 0.032 0.000 2.160 47 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 47 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 47 G C 0.664 175.577 174.900 0.021 0.000 1.022 47 G CA 0.278 45.399 45.100 0.034 0.000 0.741 47 G HN 0.346 nan 8.290 nan 0.000 0.508 48 L N -0.767 120.464 121.223 0.013 0.000 2.509 48 L HA 0.526 4.866 4.340 -0.001 0.000 0.222 48 L C 1.352 178.224 176.870 0.004 0.000 1.123 48 L CA 0.963 55.806 54.840 0.005 0.000 0.856 48 L CB 0.099 42.155 42.059 -0.004 0.000 0.985 48 L HN 0.627 nan 8.230 nan 0.000 0.456 49 A N 0.328 123.154 122.820 0.009 0.000 2.429 49 A HA 0.705 5.025 4.320 -0.001 0.000 0.289 49 A C -0.132 177.463 177.584 0.019 0.000 1.043 49 A CA -0.481 51.561 52.037 0.008 0.000 0.722 49 A CB 0.829 19.828 19.000 -0.002 0.000 1.243 49 A HN 0.051 nan 8.150 nan 0.000 0.415 50 A N 1.301 124.132 122.820 0.019 0.000 2.591 50 A HA 0.442 4.762 4.320 -0.001 0.000 0.244 50 A C 1.662 179.265 177.584 0.032 0.000 1.031 50 A CA 1.473 53.525 52.037 0.026 0.000 0.767 50 A CB -0.600 18.412 19.000 0.020 0.000 0.942 50 A HN 2.848 nan 8.150 nan 0.000 0.514 51 G N 2.308 111.138 108.800 0.049 0.000 2.175 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 51 G C 0.170 175.132 174.900 0.104 0.000 0.982 51 G CA 0.188 45.329 45.100 0.069 0.000 0.641 51 G HN 0.898 nan 8.290 nan 0.000 0.527 52 N N -0.054 118.700 118.700 0.089 0.000 2.381 52 N HA 0.407 5.146 4.740 -0.001 0.000 0.241 52 N C 0.564 176.221 175.510 0.245 0.000 1.279 52 N CA -0.115 53.002 53.050 0.112 0.000 0.896 52 N CB 0.140 38.664 38.487 0.062 0.000 1.118 52 N HN 0.154 nan 8.380 nan 0.000 0.438 53 Y N 0.263 120.539 120.300 -0.039 0.000 2.220 53 Y HA 0.023 4.572 4.550 -0.001 0.000 0.347 53 Y C 1.599 177.466 175.900 -0.055 0.000 1.311 53 Y CA -0.227 57.837 58.100 -0.060 0.000 1.593 53 Y CB 0.416 38.825 38.460 -0.085 0.000 1.419 53 Y HN 0.499 nan 8.280 nan 0.000 0.614 54 D N -0.846 119.554 120.400 0.000 0.000 2.392 54 D HA 0.068 4.707 4.640 -0.001 0.000 0.206 54 D C -0.687 175.718 176.300 0.176 0.000 1.046 54 D CA 0.823 54.832 54.000 0.016 0.000 0.865 54 D CB 0.539 41.212 40.800 -0.212 0.000 0.969 54 D HN 0.230 nan 8.370 nan 0.000 0.509 55 F N 0.064 119.953 119.950 -0.103 0.000 2.688 55 F HA 0.474 5.001 4.527 -0.001 0.000 0.308 55 F C -1.795 173.906 175.800 -0.166 0.000 1.117 55 F CA -0.920 57.074 58.000 -0.009 0.000 0.976 55 F CB 1.373 40.464 39.000 0.151 0.000 1.291 55 F HN -0.206 nan 8.300 nan 0.000 0.439 56 A N 3.316 125.928 122.820 -0.346 0.000 2.435 56 A HA 0.890 5.209 4.320 -0.001 0.000 0.304 56 A C -2.063 175.390 177.584 -0.217 0.000 1.064 56 A CA -0.726 51.133 52.037 -0.297 0.000 0.727 56 A CB 1.873 20.723 19.000 -0.251 0.000 1.284 56 A HN 0.657 nan 8.150 nan 0.000 0.415 57 V N 1.514 121.316 119.914 -0.186 0.000 2.638 57 V HA 0.578 4.698 4.120 -0.001 0.000 0.306 57 V C -0.814 175.207 176.094 -0.122 0.000 1.052 57 V CA -0.524 61.740 62.300 -0.060 0.000 0.885 57 V CB 1.764 33.671 31.823 0.141 0.000 0.999 57 V HN 0.719 nan 8.190 nan 0.000 0.424 58 V N 3.445 123.279 119.914 -0.133 0.000 2.443 58 V HA 0.853 4.973 4.120 -0.001 0.000 0.293 58 V C 0.090 176.174 176.094 -0.017 0.000 1.021 58 V CA -0.485 61.760 62.300 -0.092 0.000 0.848 58 V CB 1.574 33.341 31.823 -0.094 0.000 0.998 58 V HN 1.011 nan 8.190 nan 0.000 0.424 59 A N 3.395 126.274 122.820 0.098 0.000 2.343 59 A HA 0.850 5.170 4.320 -0.001 0.000 0.316 59 A C -1.092 176.516 177.584 0.039 0.000 1.104 59 A CA -0.594 51.532 52.037 0.149 0.000 0.768 59 A CB 1.068 20.084 19.000 0.027 0.000 1.213 59 A HN 0.692 nan 8.150 nan 0.000 0.456 60 D N 1.797 122.221 120.400 0.040 0.000 2.308 60 D HA 0.640 5.280 4.640 -0.001 0.000 0.242 60 D C -0.728 175.621 176.300 0.081 0.000 1.059 60 D CA 0.200 54.227 54.000 0.045 0.000 0.830 60 D CB 1.689 42.568 40.800 0.132 0.000 1.161 60 D HN 0.371 nan 8.370 nan 0.000 0.494 61 L N 1.031 122.279 121.223 0.041 0.000 2.333 61 L HA 0.375 4.715 4.340 -0.001 0.000 0.263 61 L C -0.111 176.782 176.870 0.039 0.000 1.014 61 L CA -0.945 53.936 54.840 0.069 0.000 0.820 61 L CB 1.958 44.058 42.059 0.070 0.000 1.352 61 L HN 0.103 nan 8.230 nan 0.000 0.421 62 D N 1.553 122.038 120.400 0.142 0.000 2.428 62 D HA 0.507 5.146 4.640 -0.001 0.000 0.221 62 D C 0.317 176.634 176.300 0.028 0.000 1.123 62 D CA 0.806 54.890 54.000 0.140 0.000 0.869 62 D CB 0.801 41.767 40.800 0.275 0.000 1.032 62 D HN 0.750 nan 8.370 nan 0.000 0.506 63 G N 3.593 112.349 108.800 -0.073 0.000 2.814 63 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.677 63 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.677 63 G C 0.823 175.733 174.900 0.017 0.000 1.429 63 G CA -0.166 44.910 45.100 -0.041 0.000 0.868 63 G HN 0.515 nan 8.290 nan 0.000 0.553 64 E N -0.116 120.099 120.200 0.025 0.000 2.160 64 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 64 E C 1.789 178.473 176.600 0.140 0.000 0.991 64 E CA 1.421 57.880 56.400 0.097 0.000 0.810 64 E CB -0.045 29.693 29.700 0.063 0.000 0.742 64 E HN 0.546 nan 8.360 nan 0.000 0.466 65 D N -0.014 120.436 120.400 0.083 0.000 2.144 65 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 65 D C 1.966 178.314 176.300 0.080 0.000 0.984 65 D CA 1.249 55.292 54.000 0.071 0.000 0.834 65 D CB -0.570 40.259 40.800 0.049 0.000 0.955 65 D HN 0.267 nan 8.370 nan 0.000 0.465 66 G N -0.039 108.818 108.800 0.094 0.000 2.402 66 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 66 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 66 G C 1.496 176.477 174.900 0.136 0.000 1.162 66 G CA 0.336 45.497 45.100 0.102 0.000 0.777 66 G HN 0.247 nan 8.290 nan 0.000 0.539 67 F N 2.028 121.995 119.950 0.030 0.000 2.095 67 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 67 F C 2.745 178.587 175.800 0.070 0.000 1.104 67 F CA 1.489 59.525 58.000 0.060 0.000 1.232 67 F CB -0.014 38.998 39.000 0.019 0.000 0.987 67 F HN -0.071 nan 8.300 nan 0.000 0.475 68 R N 0.844 121.298 120.500 -0.076 0.000 2.096 68 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 68 R C 2.422 178.634 176.300 -0.146 0.000 1.127 68 R CA 1.218 57.217 56.100 -0.169 0.000 0.968 68 R CB -1.788 28.504 30.300 -0.014 0.000 0.861 68 R HN 0.441 nan 8.270 nan 0.000 0.440 69 A N 0.641 123.434 122.820 -0.044 0.000 1.877 69 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 69 A C 2.128 179.718 177.584 0.009 0.000 1.186 69 A CA 1.470 53.509 52.037 0.003 0.000 0.620 69 A CB -0.859 18.172 19.000 0.052 0.000 0.822 69 A HN 0.413 nan 8.150 nan 0.000 0.443 70 Y N 0.612 120.808 120.300 -0.174 0.000 2.128 70 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 70 Y C 2.440 178.091 175.900 -0.415 0.000 1.154 70 Y CA 2.286 60.212 58.100 -0.290 0.000 1.149 70 Y CB -0.677 37.581 38.460 -0.337 0.000 0.976 70 Y HN 0.446 nan 8.280 nan 0.000 0.505 71 Q N -0.616 118.736 119.800 -0.745 0.000 2.096 71 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 71 Q C 1.764 177.641 176.000 -0.206 0.000 0.982 71 Q CA 1.918 57.337 55.803 -0.640 0.000 0.850 71 Q CB -0.297 28.097 28.738 -0.574 0.000 0.901 71 Q HN 0.532 nan 8.270 nan 0.000 0.422 72 D N -0.511 119.794 120.400 -0.159 0.000 2.289 72 D HA -0.100 4.539 4.640 -0.001 0.000 0.207 72 D C 0.361 176.650 176.300 -0.018 0.000 0.966 72 D CA 0.176 54.133 54.000 -0.071 0.000 0.868 72 D CB 0.048 40.806 40.800 -0.068 0.000 0.943 72 D HN 0.125 nan 8.370 nan 0.000 0.514 73 H N 0.376 119.394 119.070 -0.087 0.000 2.964 73 H HA 0.027 4.582 4.556 -0.000 0.000 0.328 73 H C -1.638 173.679 175.328 -0.018 0.000 1.030 73 H CA -1.068 54.956 56.048 -0.041 0.000 1.445 73 H CB 1.555 31.299 29.762 -0.030 0.000 1.449 73 H HN 0.018 nan 8.280 nan 0.000 0.581 74 P HA -0.134 nan 4.420 nan 0.000 0.218 74 P C 0.968 178.342 177.300 0.122 0.000 1.148 74 P CA 1.102 64.203 63.100 0.002 0.000 0.822 74 P CB 0.436 32.083 31.700 -0.089 0.000 0.784 75 D N -2.029 118.572 120.400 0.335 0.000 2.183 75 D HA -0.160 4.480 4.640 -0.001 0.000 0.203 75 D C 1.885 178.255 176.300 0.117 0.000 0.969 75 D CA 0.869 54.983 54.000 0.189 0.000 0.842 75 D CB -0.512 40.390 40.800 0.171 0.000 0.957 75 D HN 0.377 nan 8.370 nan 0.000 0.484 76 H N 1.597 120.684 119.070 0.027 0.000 2.326 76 H HA 0.004 4.559 4.556 -0.001 0.000 0.301 76 H C 1.971 177.256 175.328 -0.071 0.000 1.081 76 H CA 1.028 57.025 56.048 -0.085 0.000 1.334 76 H CB 0.368 29.968 29.762 -0.269 0.000 1.385 76 H HN 0.006 nan 8.280 nan 0.000 0.504 77 R N 0.155 120.584 120.500 -0.119 0.000 2.115 77 R HA -0.055 4.285 4.340 -0.001 0.000 0.230 77 R C 2.547 178.766 176.300 -0.135 0.000 1.111 77 R CA 0.838 56.835 56.100 -0.173 0.000 0.976 77 R CB -0.168 30.082 30.300 -0.083 0.000 0.870 77 R HN 0.290 nan 8.270 nan 0.000 0.445 78 A N 1.301 124.077 122.820 -0.074 0.000 1.933 78 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 78 A C 2.352 179.889 177.584 -0.078 0.000 1.175 78 A CA 1.603 53.605 52.037 -0.059 0.000 0.628 78 A CB -0.463 18.523 19.000 -0.023 0.000 0.814 78 A HN 0.380 nan 8.150 nan 0.000 0.444 79 A N -0.115 122.651 122.820 -0.090 0.000 1.873 79 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 79 A C 2.132 179.643 177.584 -0.122 0.000 1.186 79 A CA 1.352 53.342 52.037 -0.080 0.000 0.616 79 A CB -0.638 18.347 19.000 -0.026 0.000 0.823 79 A HN 0.454 nan 8.150 nan 0.000 0.442 80 L N -0.621 120.475 121.223 -0.211 0.000 2.081 80 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 80 L C 3.059 179.842 176.870 -0.145 0.000 1.080 80 L CA 1.181 55.901 54.840 -0.200 0.000 0.754 80 L CB -0.596 41.297 42.059 -0.277 0.000 0.893 80 L HN 0.467 nan 8.230 nan 0.000 0.433 81 A N 0.156 122.901 122.820 -0.126 0.000 1.972 81 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 81 A C 2.182 179.708 177.584 -0.097 0.000 1.169 81 A CA 1.356 53.334 52.037 -0.098 0.000 0.635 81 A CB -0.566 18.386 19.000 -0.080 0.000 0.810 81 A HN 0.372 nan 8.150 nan 0.000 0.446 82 I N -0.567 119.942 120.570 -0.102 0.000 2.226 82 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 82 I C 2.205 178.237 176.117 -0.141 0.000 1.100 82 I CA 1.356 62.589 61.300 -0.112 0.000 1.374 82 I CB -0.247 37.690 38.000 -0.105 0.000 1.057 82 I HN 0.278 nan 8.210 nan 0.000 0.413 83 I N 0.375 120.854 120.570 -0.152 0.000 2.500 83 I HA -0.172 3.998 4.170 -0.001 0.000 0.252 83 I C 2.767 178.790 176.117 -0.156 0.000 1.142 83 I CA 0.853 62.041 61.300 -0.187 0.000 1.451 83 I CB -0.426 37.405 38.000 -0.282 0.000 1.093 83 I HN 0.141 nan 8.210 nan 0.000 0.430 84 A N 1.444 124.184 122.820 -0.133 0.000 1.884 84 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 84 A C -0.871 176.673 177.584 -0.066 0.000 1.197 84 A CA 1.444 53.424 52.037 -0.096 0.000 0.637 84 A CB -2.268 16.686 19.000 -0.077 0.000 0.827 84 A HN 0.270 nan 8.150 nan 0.000 0.450 88 A N 1.156 123.994 122.820 0.031 0.000 1.911 88 A HA 0.224 4.543 4.320 -0.001 0.000 0.212 88 A C 0.209 177.776 177.584 -0.030 0.000 1.189 88 A CA 1.344 53.376 52.037 -0.009 0.000 0.639 88 A CB 0.057 19.036 19.000 -0.035 0.000 0.839 88 A HN 0.739 nan 8.150 nan 0.000 0.449 89 D N -2.425 117.934 120.400 -0.068 0.000 2.609 89 D HA 0.496 5.136 4.640 -0.001 0.000 0.239 89 D C -0.998 175.363 176.300 0.102 0.000 1.229 89 D CA -0.486 53.515 54.000 0.002 0.000 0.808 89 D CB 1.203 41.990 40.800 -0.023 0.000 1.448 89 D HN 0.163 nan 8.370 nan 0.000 0.433 90 R N 1.983 122.614 120.500 0.218 0.000 2.533 90 R HA 0.619 4.958 4.340 -0.001 0.000 0.288 90 R C -1.543 174.922 176.300 0.275 0.000 1.039 90 R CA -0.742 55.558 56.100 0.334 0.000 0.909 90 R CB 1.338 31.842 30.300 0.340 0.000 1.195 90 R HN 0.298 nan 8.270 nan 0.000 0.438 91 V N 0.586 120.646 119.914 0.242 0.000 2.769 91 V HA 1.019 5.139 4.120 -0.001 0.000 0.312 91 V C -0.599 175.546 176.094 0.085 0.000 1.061 91 V CA -0.758 61.613 62.300 0.118 0.000 0.931 91 V CB 1.560 33.381 31.823 -0.004 0.000 1.010 91 V HN 0.921 nan 8.190 nan 0.000 0.433 92 A N 2.860 125.734 122.820 0.089 0.000 2.572 92 A HA 0.964 5.283 4.320 -0.001 0.000 0.295 92 A C -1.218 176.411 177.584 0.075 0.000 1.072 92 A CA -0.691 51.403 52.037 0.095 0.000 0.691 92 A CB 2.237 21.391 19.000 0.256 0.000 1.291 92 A HN 1.410 nan 8.150 nan 0.000 0.404 93 V N 0.883 120.833 119.914 0.059 0.000 2.888 93 V HA 0.538 4.657 4.120 -0.001 0.000 0.309 93 V C -1.117 175.037 176.094 0.100 0.000 1.114 93 V CA -0.523 61.820 62.300 0.072 0.000 0.940 93 V CB 2.177 34.032 31.823 0.053 0.000 1.021 93 V HN 0.980 nan 8.190 nan 0.000 0.426 94 Q N 3.539 123.371 119.800 0.053 0.000 2.333 94 Q HA 0.785 5.125 4.340 -0.001 0.000 0.267 94 Q C -0.959 175.063 176.000 0.036 0.000 1.012 94 Q CA -0.271 55.503 55.803 -0.049 0.000 0.824 94 Q CB 2.258 30.786 28.738 -0.350 0.000 1.290 94 Q HN 0.676 nan 8.270 nan 0.000 0.449 95 F N -0.526 119.349 119.950 -0.126 0.000 2.613 95 F HA 0.938 5.465 4.527 -0.001 0.000 0.314 95 F C -0.841 174.883 175.800 -0.127 0.000 1.075 95 F CA -1.867 56.065 58.000 -0.113 0.000 0.945 95 F CB 1.001 39.948 39.000 -0.088 0.000 1.310 95 F HN 0.486 nan 8.300 nan 0.000 0.467 96 A N 3.804 126.629 122.820 0.008 0.000 2.404 96 A HA 0.500 4.820 4.320 -0.001 0.000 0.273 96 A C -0.049 177.481 177.584 -0.091 0.000 1.144 96 A CA -0.455 51.508 52.037 -0.122 0.000 0.806 96 A CB -0.379 18.591 19.000 -0.050 0.000 1.080 96 A HN 0.871 nan 8.150 nan 0.000 0.509 97 L N 0.000 121.042 121.223 -0.301 0.000 2.949 97 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 97 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 97 L CB 0.000 41.915 42.059 -0.240 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502