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 2nn5_1_A DATA FIRST_RESID -10 DATA SEQUENCE GTENLYFQSN AXKDTFRLEN QTIYFGTERA ISASPQTIWR YLTETDKLKQ DATA SEQUENCE WFPELEIGEL GVNGFWRFIL PDFEETXPFT DYAEEKYLGV TWDTGIIYFD DATA SEQUENCE LKEQAPHQTL LVFSESLPEN FTTPRHKDIA GWSIVLNRLK QVVETPDAAP DATA SEQUENCE EKIDFPQIEN HYLEKLTNLE N 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 -10 G HA2 0.000 nan 3.960 nan 0.000 0.244 -10 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 -10 G C 0.000 174.917 174.900 0.029 0.000 0.946 -10 G CA 0.000 45.111 45.100 0.018 0.000 0.502 -9 T N -2.240 112.333 114.554 0.032 0.000 3.134 -9 T HA 0.259 4.602 4.350 -0.011 0.000 0.260 -9 T C 1.184 175.947 174.700 0.106 0.000 1.027 -9 T CA 0.400 62.534 62.100 0.058 0.000 0.913 -9 T CB 0.655 69.546 68.868 0.038 0.000 1.046 -9 T HN 0.351 nan 8.240 nan 0.000 0.553 -8 E N 2.269 122.527 120.200 0.096 0.000 2.072 -8 E HA -0.070 4.274 4.350 -0.011 0.000 0.191 -8 E C 2.104 178.828 176.600 0.206 0.000 0.985 -8 E CA 1.034 57.526 56.400 0.153 0.000 0.801 -8 E CB -0.246 29.517 29.700 0.105 0.000 0.750 -8 E HN 0.549 nan 8.360 nan 0.000 0.452 -7 N N 0.128 118.908 118.700 0.133 0.000 2.084 -7 N HA -0.121 4.612 4.740 -0.011 0.000 0.190 -7 N C 1.538 177.151 175.510 0.172 0.000 1.030 -7 N CA 1.104 54.231 53.050 0.128 0.000 0.849 -7 N CB -0.129 38.395 38.487 0.062 0.000 1.012 -7 N HN 0.109 nan 8.380 nan 0.000 0.423 -6 L N -0.976 120.333 121.223 0.144 0.000 2.093 -6 L HA -0.145 4.188 4.340 -0.011 0.000 0.208 -6 L C 2.074 179.039 176.870 0.158 0.000 1.085 -6 L CA 1.076 55.992 54.840 0.126 0.000 0.755 -6 L CB -0.576 41.543 42.059 0.100 0.000 0.904 -6 L HN 0.294 nan 8.230 nan 0.000 0.435 -5 Y N -0.371 119.974 120.300 0.075 0.000 2.181 -5 Y HA -0.353 4.191 4.550 -0.011 0.000 0.288 -5 Y C 2.461 178.397 175.900 0.059 0.000 1.146 -5 Y CA 1.664 59.799 58.100 0.058 0.000 1.164 -5 Y CB -0.170 38.329 38.460 0.065 0.000 0.982 -5 Y HN 0.074 nan 8.280 nan 0.000 0.515 -4 F N 1.039 121.017 119.950 0.047 0.000 2.102 -4 F HA -0.293 4.227 4.527 -0.011 0.000 0.298 -4 F C 2.374 178.127 175.800 -0.078 0.000 1.105 -4 F CA 2.002 59.983 58.000 -0.031 0.000 1.239 -4 F CB -0.526 38.488 39.000 0.024 0.000 0.991 -4 F HN 0.098 nan 8.300 nan 0.000 0.474 -3 Q N 0.031 119.890 119.800 0.099 0.000 2.096 -3 Q HA -0.213 4.120 4.340 -0.011 0.000 0.204 -3 Q C 2.480 178.411 176.000 -0.115 0.000 0.982 -3 Q CA 2.010 57.817 55.803 0.007 0.000 0.850 -3 Q CB -1.013 27.757 28.738 0.054 0.000 0.901 -3 Q HN 0.591 nan 8.270 nan 0.000 0.422 -2 S N 0.792 116.413 115.700 -0.133 0.000 2.402 -2 S HA -0.053 4.411 4.470 -0.011 0.000 0.229 -2 S C 1.478 175.945 174.600 -0.221 0.000 1.021 -2 S CA 0.880 58.996 58.200 -0.140 0.000 0.974 -2 S CB -0.080 63.050 63.200 -0.116 0.000 0.800 -2 S HN 0.285 nan 8.310 nan 0.000 0.484 -1 N N 1.836 120.316 118.700 -0.368 0.000 2.353 -1 N HA 0.340 5.074 4.740 -0.011 0.000 0.185 -1 N C 0.655 175.977 175.510 -0.313 0.000 1.098 -1 N CA 0.642 53.468 53.050 -0.374 0.000 0.872 -1 N CB 0.163 38.342 38.487 -0.513 0.000 0.970 -1 N HN 0.603 nan 8.380 nan 0.000 0.467 3 D N 1.630 122.048 120.400 0.031 0.000 2.488 3 D HA 0.082 4.715 4.640 -0.011 0.000 0.238 3 D C -0.115 176.118 176.300 -0.111 0.000 1.138 3 D CA 0.963 54.963 54.000 -0.000 0.000 0.873 3 D CB 1.115 42.153 40.800 0.395 0.000 1.183 3 D HN 0.331 nan 8.370 nan 0.000 0.458 4 T N -0.470 113.817 114.554 -0.446 0.000 2.909 4 T HA 0.734 5.077 4.350 -0.011 0.000 0.299 4 T C -0.575 173.771 174.700 -0.590 0.000 1.073 4 T CA -0.871 61.044 62.100 -0.308 0.000 0.999 4 T CB 0.897 69.653 68.868 -0.187 0.000 1.098 4 T HN 0.146 nan 8.240 nan 0.000 0.477 5 F N 0.153 120.205 119.950 0.170 0.000 2.588 5 F HA 0.802 5.322 4.527 -0.012 0.000 0.310 5 F C 0.125 176.007 175.800 0.137 0.000 1.082 5 F CA -1.062 57.058 58.000 0.201 0.000 0.929 5 F CB 2.524 41.645 39.000 0.201 0.000 1.254 5 F HN 0.581 nan 8.300 nan 0.000 0.455 6 R N 1.804 122.504 120.500 0.333 0.000 2.698 6 R HA 0.801 5.135 4.340 -0.011 0.000 0.275 6 R C -2.355 174.113 176.300 0.281 0.000 1.001 6 R CA -0.952 55.297 56.100 0.248 0.000 0.896 6 R CB 2.252 32.654 30.300 0.171 0.000 1.218 6 R HN 0.702 nan 8.270 nan 0.000 0.462 7 L N 2.402 123.746 121.223 0.201 0.000 2.349 7 L HA 0.517 4.850 4.340 -0.011 0.000 0.278 7 L C -1.392 175.577 176.870 0.166 0.000 0.996 7 L CA 0.089 55.031 54.840 0.170 0.000 0.825 7 L CB 1.808 43.928 42.059 0.101 0.000 1.243 7 L HN 0.678 nan 8.230 nan 0.000 0.412 8 E N 4.600 124.929 120.200 0.215 0.000 2.265 8 E HA 0.254 4.597 4.350 -0.011 0.000 0.262 8 E C -0.695 175.989 176.600 0.140 0.000 0.889 8 E CA -0.590 55.915 56.400 0.175 0.000 0.789 8 E CB 1.337 31.163 29.700 0.210 0.000 1.221 8 E HN 0.738 nan 8.360 nan 0.000 0.414 9 N N 3.901 122.652 118.700 0.086 0.000 2.688 9 N HA -0.283 4.450 4.740 -0.011 0.000 0.258 9 N C -0.161 175.382 175.510 0.055 0.000 1.016 9 N CA 0.360 53.449 53.050 0.065 0.000 0.747 9 N CB -0.289 38.238 38.487 0.068 0.000 0.895 9 N HN 0.651 nan 8.380 nan 0.000 0.543 10 Q N -3.402 116.426 119.800 0.046 0.000 2.253 10 Q HA -0.190 4.143 4.340 -0.011 0.000 0.186 10 Q C -0.292 175.711 176.000 0.005 0.000 0.624 10 Q CA 2.087 57.908 55.803 0.029 0.000 1.417 10 Q CB -2.002 26.752 28.738 0.028 0.000 1.543 10 Q HN 0.659 nan 8.270 nan 0.000 0.809 11 T N 1.613 116.163 114.554 -0.008 0.000 2.806 11 T HA 0.637 4.980 4.350 -0.011 0.000 0.290 11 T C 0.781 175.368 174.700 -0.188 0.000 0.966 11 T CA -0.395 61.626 62.100 -0.133 0.000 1.060 11 T CB 0.924 69.671 68.868 -0.203 0.000 0.927 11 T HN 0.110 nan 8.240 nan 0.000 0.485 12 I N 3.322 123.744 120.570 -0.247 0.000 2.353 12 I HA 0.339 4.502 4.170 -0.011 0.000 0.293 12 I C -0.803 175.127 176.117 -0.312 0.000 0.992 12 I CA -0.773 60.448 61.300 -0.132 0.000 1.268 12 I CB 0.866 38.843 38.000 -0.038 0.000 1.387 12 I HN 0.592 nan 8.210 nan 0.000 0.478 13 Y N 5.985 126.335 120.300 0.083 0.000 2.352 13 Y HA 0.471 5.016 4.550 -0.007 0.000 0.339 13 Y C -0.415 175.560 175.900 0.125 0.000 0.992 13 Y CA -0.659 57.473 58.100 0.054 0.000 1.100 13 Y CB 1.581 40.036 38.460 -0.008 0.000 1.192 13 Y HN 0.362 nan 8.280 nan 0.000 0.458 14 F N 1.904 121.862 119.950 0.014 0.000 2.551 14 F HA 0.882 5.403 4.527 -0.011 0.000 0.316 14 F C -0.431 175.277 175.800 -0.153 0.000 1.089 14 F CA -1.123 56.807 58.000 -0.116 0.000 0.915 14 F CB 1.877 40.852 39.000 -0.042 0.000 1.186 14 F HN 0.507 nan 8.300 nan 0.000 0.456 15 G N 2.474 110.704 108.800 -0.950 0.000 2.638 15 G HA2 0.582 4.535 3.960 -0.011 0.000 0.302 15 G HA3 0.582 4.535 3.960 -0.011 0.000 0.302 15 G C -1.653 172.632 174.900 -1.025 0.000 1.365 15 G CA -0.660 43.940 45.100 -0.834 0.000 0.987 15 G HN 0.871 nan 8.290 nan 0.000 0.495 16 T N -0.275 113.884 114.554 -0.659 0.000 2.731 16 T HA 0.666 5.009 4.350 -0.011 0.000 0.300 16 T C -1.617 172.979 174.700 -0.174 0.000 1.283 16 T CA -0.559 61.314 62.100 -0.378 0.000 1.005 16 T CB 1.892 70.575 68.868 -0.307 0.000 1.420 16 T HN 0.538 nan 8.240 nan 0.000 0.503 17 E N 0.948 121.078 120.200 -0.117 0.000 2.340 17 E HA 0.602 4.945 4.350 -0.011 0.000 0.273 17 E C -1.142 175.413 176.600 -0.074 0.000 0.891 17 E CA -1.152 55.203 56.400 -0.075 0.000 0.757 17 E CB 1.743 31.400 29.700 -0.072 0.000 1.231 17 E HN 0.224 nan 8.360 nan 0.000 0.439 18 R N 0.916 121.382 120.500 -0.056 0.000 2.476 18 R HA 0.501 4.834 4.340 -0.011 0.000 0.305 18 R C -1.027 175.240 176.300 -0.055 0.000 0.965 18 R CA -0.865 55.191 56.100 -0.074 0.000 0.867 18 R CB 1.802 32.053 30.300 -0.082 0.000 1.176 18 R HN 0.598 nan 8.270 nan 0.000 0.447 19 A N 5.265 128.051 122.820 -0.057 0.000 2.347 19 A HA 0.519 4.832 4.320 -0.011 0.000 0.287 19 A C 0.082 177.646 177.584 -0.033 0.000 1.199 19 A CA -0.249 51.765 52.037 -0.037 0.000 0.851 19 A CB -0.013 18.968 19.000 -0.032 0.000 1.118 19 A HN 0.670 nan 8.150 nan 0.000 0.525 20 I N 2.046 122.599 120.570 -0.029 0.000 2.436 20 I HA 0.177 4.341 4.170 -0.011 0.000 0.289 20 I C 0.343 176.454 176.117 -0.010 0.000 1.010 20 I CA -0.380 60.901 61.300 -0.032 0.000 1.098 20 I CB 2.326 40.286 38.000 -0.066 0.000 1.266 20 I HN 0.499 nan 8.210 nan 0.000 0.434 21 S N 5.449 121.149 115.700 -0.000 0.000 4.069 21 S HA 0.543 5.006 4.470 -0.011 0.000 0.192 21 S C 0.137 174.760 174.600 0.039 0.000 1.441 21 S CA -0.362 57.852 58.200 0.023 0.000 0.994 21 S CB -0.463 62.749 63.200 0.020 0.000 1.456 21 S HN 0.690 nan 8.310 nan 0.000 0.458 22 A N 1.392 124.241 122.820 0.049 0.000 2.593 22 A HA 0.804 5.117 4.320 -0.011 0.000 0.290 22 A C 0.053 177.692 177.584 0.092 0.000 1.126 22 A CA -0.885 51.208 52.037 0.093 0.000 0.695 22 A CB 0.668 19.704 19.000 0.061 0.000 1.290 22 A HN 0.478 nan 8.150 nan 0.000 0.414 23 S N 0.285 116.058 115.700 0.121 0.000 2.593 23 S HA 0.415 4.878 4.470 -0.011 0.000 0.269 23 S C -1.980 172.649 174.600 0.049 0.000 1.334 23 S CA -0.533 57.691 58.200 0.041 0.000 1.015 23 S CB 0.588 63.796 63.200 0.014 0.000 0.912 23 S HN 0.354 nan 8.310 nan 0.000 0.541 24 P HA -0.099 nan 4.420 nan 0.000 0.218 24 P C 1.260 178.611 177.300 0.084 0.000 1.148 24 P CA 1.198 64.320 63.100 0.037 0.000 0.822 24 P CB -0.013 31.675 31.700 -0.021 0.000 0.784 25 Q N -1.397 118.435 119.800 0.052 0.000 2.124 25 Q HA -0.100 4.234 4.340 -0.011 0.000 0.202 25 Q C 2.166 178.276 176.000 0.183 0.000 0.977 25 Q CA 1.873 57.729 55.803 0.088 0.000 0.850 25 Q CB -1.548 27.212 28.738 0.037 0.000 0.901 25 Q HN 0.210 nan 8.270 nan 0.000 0.429 26 T N 0.460 115.115 114.554 0.168 0.000 2.737 26 T HA -0.057 4.286 4.350 -0.011 0.000 0.265 26 T C 1.754 176.642 174.700 0.313 0.000 1.038 26 T CA 1.042 63.274 62.100 0.221 0.000 1.144 26 T CB -0.220 68.765 68.868 0.194 0.000 0.866 26 T HN 0.179 nan 8.240 nan 0.000 0.434 27 I N 0.210 120.922 120.570 0.236 0.000 2.394 27 I HA -0.143 4.020 4.170 -0.011 0.000 0.251 27 I C 2.378 178.673 176.117 0.296 0.000 1.136 27 I CA 0.968 62.398 61.300 0.217 0.000 1.425 27 I CB -0.291 37.758 38.000 0.081 0.000 1.079 27 I HN 0.460 nan 8.210 nan 0.000 0.425 28 W N 2.686 124.029 121.300 0.071 0.000 2.350 28 W HA -0.228 4.425 4.660 -0.012 0.000 0.289 28 W C 2.332 178.898 176.519 0.078 0.000 1.215 28 W CA 1.348 58.712 57.345 0.031 0.000 1.236 28 W CB -0.137 29.308 29.460 -0.024 0.000 1.130 28 W HN 0.138 nan 8.180 nan 0.000 0.541 29 R N -0.802 119.794 120.500 0.161 0.000 2.148 29 R HA -0.196 4.137 4.340 -0.011 0.000 0.227 29 R C 1.819 178.038 176.300 -0.134 0.000 1.103 29 R CA 1.520 57.599 56.100 -0.035 0.000 0.983 29 R CB -0.912 29.359 30.300 -0.048 0.000 0.874 29 R HN 0.247 nan 8.270 nan 0.000 0.451 30 Y N 0.329 120.629 120.300 0.000 0.000 2.616 30 Y HA -0.007 4.536 4.550 -0.011 0.000 0.296 30 Y C 1.740 177.737 175.900 0.162 0.000 1.154 30 Y CA 0.669 58.825 58.100 0.093 0.000 1.325 30 Y CB 0.132 38.604 38.460 0.021 0.000 1.007 30 Y HN -0.005 nan 8.280 nan 0.000 0.542 31 L N -1.158 120.090 121.223 0.042 0.000 2.590 31 L HA 0.082 4.415 4.340 -0.011 0.000 0.227 31 L C 1.397 178.272 176.870 0.009 0.000 1.099 31 L CA 1.000 55.856 54.840 0.028 0.000 0.872 31 L CB 0.073 41.934 42.059 -0.330 0.000 1.088 31 L HN 0.186 nan 8.230 nan 0.000 0.479 32 T N -5.082 109.368 114.554 -0.175 0.000 3.144 32 T HA 0.281 4.624 4.350 -0.011 0.000 0.290 32 T C 0.268 174.940 174.700 -0.045 0.000 0.966 32 T CA -0.348 61.684 62.100 -0.114 0.000 0.907 32 T CB 0.361 69.012 68.868 -0.361 0.000 1.152 32 T HN 0.087 nan 8.240 nan 0.000 0.532 33 E N 0.712 120.860 120.200 -0.086 0.000 2.246 33 E HA 0.384 4.727 4.350 -0.011 0.000 0.266 33 E C -0.051 176.474 176.600 -0.124 0.000 0.880 33 E CA -0.632 55.712 56.400 -0.095 0.000 0.762 33 E CB 2.010 31.642 29.700 -0.114 0.000 1.180 33 E HN -0.086 nan 8.360 nan 0.000 0.416 34 T N 1.496 115.977 114.554 -0.122 0.000 2.720 34 T HA -0.176 4.167 4.350 -0.011 0.000 0.268 34 T C 1.368 175.985 174.700 -0.140 0.000 1.037 34 T CA 1.923 63.930 62.100 -0.155 0.000 1.144 34 T CB -0.166 68.620 68.868 -0.137 0.000 0.864 34 T HN 0.609 nan 8.240 nan 0.000 0.444 35 D N 1.147 121.480 120.400 -0.111 0.000 2.269 35 D HA -0.063 4.570 4.640 -0.011 0.000 0.208 35 D C 1.774 178.025 176.300 -0.082 0.000 0.963 35 D CA 0.940 54.886 54.000 -0.089 0.000 0.864 35 D CB -0.235 40.522 40.800 -0.071 0.000 0.936 35 D HN 0.292 nan 8.370 nan 0.000 0.505 36 K N -0.638 119.686 120.400 -0.127 0.000 2.128 36 K HA 0.078 4.391 4.320 -0.011 0.000 0.202 36 K C 1.965 178.640 176.600 0.125 0.000 1.050 36 K CA 0.024 56.237 56.287 -0.124 0.000 0.966 36 K CB -0.044 32.129 32.500 -0.546 0.000 0.759 36 K HN 0.002 nan 8.250 nan 0.000 0.454 37 L N 2.373 123.590 121.223 -0.009 0.000 2.042 37 L HA -0.178 4.155 4.340 -0.011 0.000 0.210 37 L C 1.595 178.236 176.870 -0.382 0.000 1.076 37 L CA 1.879 56.611 54.840 -0.180 0.000 0.749 37 L CB -0.246 41.581 42.059 -0.386 0.000 0.893 37 L HN 0.002 nan 8.230 nan 0.000 0.432 38 K N -0.986 119.280 120.400 -0.222 0.000 2.362 38 K HA -0.140 4.173 4.320 -0.011 0.000 0.200 38 K C 1.923 178.485 176.600 -0.063 0.000 1.046 38 K CA 0.953 57.132 56.287 -0.181 0.000 0.952 38 K CB -0.082 32.336 32.500 -0.137 0.000 0.753 38 K HN 0.555 nan 8.250 nan 0.000 0.466 39 Q N -0.381 119.458 119.800 0.066 0.000 2.291 39 Q HA -0.139 4.194 4.340 -0.011 0.000 0.205 39 Q C 1.593 177.745 176.000 0.255 0.000 0.970 39 Q CA 1.222 57.132 55.803 0.179 0.000 0.876 39 Q CB 0.093 29.007 28.738 0.295 0.000 0.935 39 Q HN 0.619 nan 8.270 nan 0.000 0.455 40 W N -2.950 118.412 121.300 0.104 0.000 2.835 40 W HA 0.324 4.977 4.660 -0.011 0.000 0.278 40 W C -0.182 176.403 176.519 0.111 0.000 1.075 40 W CA -0.315 57.086 57.345 0.094 0.000 1.439 40 W CB 0.458 29.984 29.460 0.110 0.000 0.927 40 W HN -0.134 nan 8.180 nan 0.000 0.604 41 F N 3.821 123.360 119.950 -0.686 0.000 2.931 41 F HA 0.443 4.963 4.527 -0.012 0.000 0.375 41 F C -2.093 173.424 175.800 -0.472 0.000 1.243 41 F CA -3.797 53.822 58.000 -0.635 0.000 1.206 41 F CB 0.629 38.994 39.000 -1.057 0.000 1.643 41 F HN -0.382 nan 8.300 nan 0.000 0.593 42 P HA -0.133 nan 4.420 nan 0.000 0.219 42 P C 0.873 178.094 177.300 -0.131 0.000 1.146 42 P CA 1.345 64.405 63.100 -0.067 0.000 0.808 42 P CB 0.425 32.098 31.700 -0.045 0.000 0.779 43 E N -1.215 118.927 120.200 -0.097 0.000 2.427 43 E HA 0.048 4.391 4.350 -0.011 0.000 0.196 43 E C 0.538 176.843 176.600 -0.492 0.000 1.028 43 E CA 0.234 56.412 56.400 -0.369 0.000 0.864 43 E CB -0.339 29.029 29.700 -0.553 0.000 0.813 43 E HN 0.264 nan 8.360 nan 0.000 0.514 44 L N 1.582 122.502 121.223 -0.506 0.000 2.357 44 L HA 0.373 4.707 4.340 -0.011 0.000 0.273 44 L C 0.326 176.934 176.870 -0.438 0.000 1.080 44 L CA -0.526 53.990 54.840 -0.541 0.000 0.803 44 L CB 1.079 42.598 42.059 -0.901 0.000 1.174 44 L HN 0.085 nan 8.230 nan 0.000 0.443 45 E N 2.094 122.089 120.200 -0.341 0.000 2.408 45 E HA 0.462 4.805 4.350 -0.011 0.000 0.275 45 E C -1.249 175.211 176.600 -0.233 0.000 0.935 45 E CA -1.006 55.227 56.400 -0.278 0.000 0.775 45 E CB 1.955 31.547 29.700 -0.180 0.000 1.277 45 E HN 0.187 nan 8.360 nan 0.000 0.455 46 I N 2.433 122.891 120.570 -0.187 0.000 2.556 46 I HA 0.110 4.274 4.170 -0.011 0.000 0.284 46 I C 1.228 177.208 176.117 -0.227 0.000 1.114 46 I CA 0.498 61.744 61.300 -0.091 0.000 1.418 46 I CB 0.563 38.531 38.000 -0.053 0.000 1.394 46 I HN 0.972 nan 8.210 nan 0.000 0.552 47 G N 6.308 114.807 108.800 -0.502 0.000 2.655 47 G HA2 0.070 4.024 3.960 -0.011 0.000 0.217 47 G HA3 0.070 4.024 3.960 -0.011 0.000 0.217 47 G C 0.257 174.561 174.900 -0.993 0.000 1.279 47 G CA 0.128 44.497 45.100 -1.218 0.000 0.870 47 G HN 0.631 nan 8.290 nan 0.000 0.560 48 E N -1.186 118.369 120.200 -1.074 0.000 2.413 48 E HA 0.516 4.860 4.350 -0.011 0.000 0.277 48 E C -1.067 175.329 176.600 -0.341 0.000 0.958 48 E CA -0.617 55.504 56.400 -0.464 0.000 0.779 48 E CB 2.402 31.956 29.700 -0.244 0.000 1.278 48 E HN 0.058 nan 8.360 nan 0.000 0.456 49 L N 0.393 121.536 121.223 -0.133 0.000 2.440 49 L HA 0.768 5.101 4.340 -0.011 0.000 0.262 49 L C 0.745 177.448 176.870 -0.279 0.000 1.072 49 L CA -0.274 54.539 54.840 -0.045 0.000 0.798 49 L CB 0.877 43.012 42.059 0.126 0.000 1.307 49 L HN 0.871 nan 8.230 nan 0.000 0.475 50 G N -0.660 107.623 108.800 -0.863 0.000 2.631 50 G HA2 -0.202 3.751 3.960 -0.011 0.000 0.504 50 G HA3 -0.202 3.751 3.960 -0.011 0.000 0.504 50 G C 0.079 174.686 174.900 -0.489 0.000 1.306 50 G CA -0.291 44.359 45.100 -0.749 0.000 0.897 50 G HN 0.528 nan 8.290 nan 0.000 0.520 51 V N 0.272 120.107 119.914 -0.131 0.000 2.913 51 V HA 0.010 4.123 4.120 -0.011 0.000 0.260 51 V C 1.553 177.703 176.094 0.094 0.000 1.098 51 V CA 2.390 64.736 62.300 0.076 0.000 1.121 51 V CB -0.433 31.453 31.823 0.105 0.000 0.714 51 V HN 0.598 nan 8.190 nan 0.000 0.487 52 N N 0.578 119.293 118.700 0.025 0.000 2.275 52 N HA 0.231 4.964 4.740 -0.011 0.000 0.236 52 N C 0.488 175.995 175.510 -0.004 0.000 1.154 52 N CA 0.612 53.681 53.050 0.032 0.000 0.866 52 N CB 0.819 39.320 38.487 0.024 0.000 1.093 52 N HN 0.512 nan 8.380 nan 0.000 0.515 53 G N 0.410 109.139 108.800 -0.117 0.000 2.588 53 G HA2 0.548 4.501 3.960 -0.011 0.000 0.278 53 G HA3 0.548 4.501 3.960 -0.011 0.000 0.278 53 G C -0.477 173.894 174.900 -0.882 0.000 1.307 53 G CA -0.276 44.527 45.100 -0.496 0.000 1.016 53 G HN 0.201 nan 8.290 nan 0.000 0.503 54 F N -3.956 115.107 119.950 -1.478 0.000 2.725 54 F HA 0.569 5.089 4.527 -0.012 0.000 0.309 54 F C -1.790 173.789 175.800 -0.369 0.000 1.132 54 F CA -2.028 55.402 58.000 -0.949 0.000 0.957 54 F CB 0.955 39.757 39.000 -0.330 0.000 1.286 54 F HN 0.419 nan 8.300 nan 0.000 0.440 55 W N 1.979 123.302 121.300 0.038 0.000 2.415 55 W HA 0.743 5.397 4.660 -0.010 0.000 0.355 55 W C -0.309 176.335 176.519 0.210 0.000 1.161 55 W CA -1.288 56.129 57.345 0.120 0.000 1.315 55 W CB 1.332 30.969 29.460 0.294 0.000 1.261 55 W HN 0.530 nan 8.180 nan 0.000 0.636 56 R N 1.232 121.935 120.500 0.339 0.000 2.670 56 R HA 0.489 4.822 4.340 -0.011 0.000 0.289 56 R C -1.517 174.903 176.300 0.199 0.000 0.965 56 R CA -1.043 55.214 56.100 0.261 0.000 0.899 56 R CB 2.285 32.672 30.300 0.146 0.000 1.173 56 R HN 0.316 nan 8.270 nan 0.000 0.456 57 F N 4.054 124.035 119.950 0.052 0.000 2.411 57 F HA 0.485 5.006 4.527 -0.011 0.000 0.352 57 F C -0.866 174.924 175.800 -0.016 0.000 1.123 57 F CA -0.818 57.190 58.000 0.013 0.000 1.044 57 F CB 0.841 39.886 39.000 0.074 0.000 1.135 57 F HN 0.231 nan 8.300 nan 0.000 0.461 58 I N 7.928 128.199 120.570 -0.497 0.000 2.466 58 I HA 0.448 4.612 4.170 -0.011 0.000 0.289 58 I C -0.750 175.141 176.117 -0.378 0.000 1.026 58 I CA -0.665 60.457 61.300 -0.298 0.000 1.078 58 I CB 1.432 39.309 38.000 -0.205 0.000 1.249 58 I HN 0.634 nan 8.210 nan 0.000 0.429 59 L N 6.413 127.561 121.223 -0.125 0.000 2.303 59 L HA 0.498 4.832 4.340 -0.011 0.000 0.256 59 L C -1.613 175.264 176.870 0.011 0.000 1.034 59 L CA -1.460 53.355 54.840 -0.041 0.000 0.832 59 L CB 2.525 44.653 42.059 0.116 0.000 1.403 59 L HN 0.224 nan 8.230 nan 0.000 0.419 60 P HA -0.139 nan 4.420 nan 0.000 0.216 60 P C 0.151 177.478 177.300 0.046 0.000 1.150 60 P CA 1.113 64.221 63.100 0.014 0.000 0.837 60 P CB 0.061 31.765 31.700 0.007 0.000 0.786 61 D N -2.599 117.857 120.400 0.094 0.000 2.402 61 D HA 0.127 4.760 4.640 -0.011 0.000 0.216 61 D C -0.342 176.102 176.300 0.240 0.000 1.128 61 D CA -0.553 53.519 54.000 0.121 0.000 0.833 61 D CB -0.511 40.345 40.800 0.093 0.000 0.971 61 D HN 0.123 nan 8.370 nan 0.000 0.503 62 F N 0.476 120.445 119.950 0.030 0.000 2.651 62 F HA 0.353 4.873 4.527 -0.012 0.000 0.327 62 F C -1.892 173.958 175.800 0.083 0.000 1.133 62 F CA -0.533 57.503 58.000 0.059 0.000 1.076 62 F CB 1.410 40.467 39.000 0.095 0.000 1.315 62 F HN -0.209 nan 8.300 nan 0.000 0.499 63 E N 4.308 124.126 120.200 -0.637 0.000 2.293 63 E HA 0.469 4.812 4.350 -0.011 0.000 0.270 63 E C -1.634 174.547 176.600 -0.698 0.000 0.879 63 E CA -1.031 55.088 56.400 -0.469 0.000 0.756 63 E CB 3.129 32.695 29.700 -0.223 0.000 1.208 63 E HN 0.616 nan 8.360 nan 0.000 0.428 64 E N 1.167 121.152 120.200 -0.357 0.000 2.366 64 E HA 0.327 4.670 4.350 -0.011 0.000 0.278 64 E C -1.080 175.521 176.600 0.001 0.000 0.923 64 E CA -0.403 55.853 56.400 -0.240 0.000 0.761 64 E CB 2.122 31.699 29.700 -0.204 0.000 1.231 64 E HN 0.350 nan 8.360 nan 0.000 0.443 68 F N 1.089 121.111 119.950 0.121 0.000 2.529 68 F HA 0.262 4.782 4.527 -0.011 0.000 0.365 68 F C 2.011 177.887 175.800 0.125 0.000 1.102 68 F CA 0.080 58.135 58.000 0.092 0.000 1.271 68 F CB 0.513 39.579 39.000 0.109 0.000 1.120 68 F HN 0.434 nan 8.300 nan 0.000 0.579 69 T N -2.762 111.989 114.554 0.329 0.000 3.022 69 T HA 0.184 4.527 4.350 -0.011 0.000 0.250 69 T C 0.001 174.859 174.700 0.264 0.000 1.060 69 T CA 0.109 62.357 62.100 0.247 0.000 1.013 69 T CB 0.238 69.223 68.868 0.195 0.000 0.982 69 T HN 0.398 nan 8.240 nan 0.000 0.508 70 D N -0.581 120.010 120.400 0.317 0.000 2.663 70 D HA 0.452 5.085 4.640 -0.011 0.000 0.233 70 D C -2.294 174.252 176.300 0.409 0.000 1.240 70 D CA -0.664 53.568 54.000 0.386 0.000 0.774 70 D CB 2.198 43.264 40.800 0.444 0.000 1.443 70 D HN 0.179 nan 8.370 nan 0.000 0.441 71 Y N 0.908 121.354 120.300 0.243 0.000 2.313 71 Y HA 0.578 5.121 4.550 -0.011 0.000 0.320 71 Y C -1.827 173.996 175.900 -0.128 0.000 1.171 71 Y CA -0.512 57.637 58.100 0.082 0.000 1.093 71 Y CB 1.399 39.961 38.460 0.170 0.000 1.224 71 Y HN 0.455 nan 8.280 nan 0.000 0.421 72 A N 5.332 127.656 122.820 -0.826 0.000 2.411 72 A HA 0.427 4.740 4.320 -0.011 0.000 0.285 72 A C -0.880 176.012 177.584 -1.154 0.000 1.129 72 A CA -0.755 50.717 52.037 -0.942 0.000 0.736 72 A CB 0.738 18.868 19.000 -1.450 0.000 1.186 72 A HN 0.804 nan 8.150 nan 0.000 0.445 73 E N 1.789 121.437 120.200 -0.919 0.000 2.820 73 E HA 0.009 4.352 4.350 -0.011 0.000 0.251 73 E C -0.089 175.645 176.600 -1.443 0.000 0.944 73 E CA 1.073 56.795 56.400 -1.131 0.000 0.955 73 E CB -0.009 29.431 29.700 -0.434 0.000 0.904 73 E HN 0.735 nan 8.360 nan 0.000 0.513 74 E N 1.927 120.600 120.200 -2.544 0.000 3.170 74 E HA -0.305 4.039 4.350 -0.011 0.000 0.284 74 E C 0.276 176.402 176.600 -0.790 0.000 0.967 74 E CA 0.695 56.243 56.400 -1.420 0.000 0.919 74 E CB -0.356 28.911 29.700 -0.721 0.000 1.469 74 E HN 0.448 nan 8.360 nan 0.000 0.444 75 K N -1.283 118.580 120.400 -0.895 0.000 2.625 75 K HA 0.174 4.488 4.320 -0.011 0.000 0.202 75 K C 0.369 176.859 176.600 -0.184 0.000 1.412 75 K CA 1.251 57.281 56.287 -0.428 0.000 0.989 75 K CB 0.779 33.013 32.500 -0.444 0.000 1.682 75 K HN 0.266 nan 8.250 nan 0.000 0.496 76 Y N -0.944 119.206 120.300 -0.250 0.000 2.624 76 Y HA 0.734 5.279 4.550 -0.009 0.000 0.334 76 Y C -1.476 174.344 175.900 -0.134 0.000 1.155 76 Y CA -1.630 56.362 58.100 -0.181 0.000 1.046 76 Y CB 1.330 39.642 38.460 -0.246 0.000 1.316 76 Y HN -0.149 nan 8.280 nan 0.000 0.457 77 L N 2.015 123.211 121.223 -0.044 0.000 2.562 77 L HA 0.888 5.221 4.340 -0.011 0.000 0.266 77 L C -0.824 175.917 176.870 -0.215 0.000 0.949 77 L CA -0.208 54.550 54.840 -0.136 0.000 0.879 77 L CB 2.145 44.041 42.059 -0.271 0.000 1.278 77 L HN 1.064 nan 8.230 nan 0.000 0.404 78 G N 3.797 112.574 108.800 -0.040 0.000 2.415 78 G HA2 0.675 4.628 3.960 -0.011 0.000 0.327 78 G HA3 0.675 4.628 3.960 -0.011 0.000 0.327 78 G C -1.680 173.268 174.900 0.079 0.000 1.182 78 G CA -0.556 44.626 45.100 0.136 0.000 0.924 78 G HN 0.528 nan 8.290 nan 0.000 0.470 79 V N 0.800 120.777 119.914 0.104 0.000 2.760 79 V HA 0.409 4.522 4.120 -0.011 0.000 0.309 79 V C 0.482 176.750 176.094 0.290 0.000 1.077 79 V CA -0.899 61.510 62.300 0.181 0.000 0.910 79 V CB 1.863 33.693 31.823 0.012 0.000 1.008 79 V HN 0.768 nan 8.190 nan 0.000 0.424 80 T N 4.868 119.612 114.554 0.317 0.000 2.905 80 T HA 0.056 4.399 4.350 -0.011 0.000 0.299 80 T C -0.624 174.367 174.700 0.485 0.000 1.024 80 T CA 0.730 63.018 62.100 0.314 0.000 1.151 80 T CB -0.048 68.961 68.868 0.235 0.000 0.987 80 T HN 0.655 nan 8.240 nan 0.000 0.535 81 W N 6.375 127.800 121.300 0.208 0.000 2.802 81 W HA 0.266 4.919 4.660 -0.012 0.000 0.331 81 W C -0.094 176.485 176.519 0.100 0.000 1.021 81 W CA -0.696 56.802 57.345 0.256 0.000 1.259 81 W CB 0.736 30.449 29.460 0.422 0.000 1.323 81 W HN 0.823 nan 8.180 nan 0.000 0.432 82 D N 1.711 121.793 120.400 -0.530 0.000 3.528 82 D HA -0.304 4.330 4.640 -0.011 0.000 0.163 82 D C 1.103 177.215 176.300 -0.314 0.000 1.069 82 D CA 2.991 56.587 54.000 -0.673 0.000 1.082 82 D CB -0.924 39.048 40.800 -1.380 0.000 0.538 82 D HN 0.431 nan 8.370 nan 0.000 0.579 83 T N -0.932 113.431 114.554 -0.319 0.000 3.144 83 T HA 0.538 4.881 4.350 -0.011 0.000 0.249 83 T C 0.846 175.640 174.700 0.157 0.000 1.089 83 T CA 0.943 63.026 62.100 -0.028 0.000 0.989 83 T CB 0.332 69.206 68.868 0.010 0.000 0.992 83 T HN 0.555 nan 8.240 nan 0.000 0.540 84 G N 0.665 109.649 108.800 0.307 0.000 3.211 84 G HA2 0.687 4.640 3.960 -0.011 0.000 0.167 84 G HA3 0.687 4.640 3.960 -0.011 0.000 0.167 84 G C -1.355 173.741 174.900 0.326 0.000 1.212 84 G CA -0.718 44.596 45.100 0.357 0.000 0.928 84 G HN 0.277 nan 8.290 nan 0.000 0.607 85 I N 0.828 121.572 120.570 0.289 0.000 2.722 85 I HA 0.411 4.574 4.170 -0.011 0.000 0.295 85 I C -0.546 175.620 176.117 0.082 0.000 1.161 85 I CA -0.673 60.752 61.300 0.208 0.000 1.032 85 I CB 1.750 39.825 38.000 0.125 0.000 1.244 85 I HN 0.597 nan 8.210 nan 0.000 0.421 86 I N 3.032 123.600 120.570 -0.002 0.000 2.648 86 I HA 0.618 4.781 4.170 -0.011 0.000 0.304 86 I C -1.773 174.114 176.117 -0.385 0.000 1.009 86 I CA -0.815 60.217 61.300 -0.448 0.000 1.114 86 I CB 2.413 40.051 38.000 -0.604 0.000 1.293 86 I HN 0.525 nan 8.210 nan 0.000 0.449 87 Y N 4.444 124.193 120.300 -0.919 0.000 2.396 87 Y HA 0.606 5.151 4.550 -0.009 0.000 0.332 87 Y C -1.918 173.560 175.900 -0.703 0.000 1.034 87 Y CA -0.895 56.870 58.100 -0.559 0.000 1.057 87 Y CB 1.880 40.112 38.460 -0.380 0.000 1.220 87 Y HN 0.507 nan 8.280 nan 0.000 0.440 88 F N 4.507 124.163 119.950 -0.491 0.000 2.444 88 F HA 0.377 4.898 4.527 -0.010 0.000 0.342 88 F C -0.366 175.241 175.800 -0.321 0.000 1.121 88 F CA -0.724 57.139 58.000 -0.227 0.000 0.997 88 F CB 1.374 40.340 39.000 -0.057 0.000 1.130 88 F HN 0.379 nan 8.300 nan 0.000 0.454 89 D N 4.320 124.738 120.400 0.030 0.000 2.481 89 D HA 0.360 4.993 4.640 -0.011 0.000 0.246 89 D C -1.057 175.300 176.300 0.095 0.000 1.109 89 D CA -0.297 53.743 54.000 0.067 0.000 0.845 89 D CB 1.242 42.112 40.800 0.116 0.000 1.160 89 D HN 0.434 nan 8.370 nan 0.000 0.534 90 L N 4.367 125.647 121.223 0.095 0.000 2.268 90 L HA 0.334 4.667 4.340 -0.011 0.000 0.289 90 L C 0.310 177.199 176.870 0.032 0.000 1.064 90 L CA -0.622 54.260 54.840 0.070 0.000 0.824 90 L CB 0.518 42.623 42.059 0.076 0.000 1.202 90 L HN 0.004 nan 8.230 nan 0.000 0.433 91 K N 3.711 124.125 120.400 0.023 0.000 2.263 91 K HA 0.240 4.553 4.320 -0.011 0.000 0.272 91 K C -0.250 176.347 176.600 -0.006 0.000 1.033 91 K CA -0.410 55.880 56.287 0.006 0.000 0.884 91 K CB 1.723 34.225 32.500 0.003 0.000 1.107 91 K HN 0.466 nan 8.250 nan 0.000 0.460 92 E N 2.590 122.779 120.200 -0.018 0.000 2.376 92 E HA -0.056 4.287 4.350 -0.011 0.000 0.266 92 E C 0.296 176.882 176.600 -0.023 0.000 1.009 92 E CA 0.129 56.513 56.400 -0.027 0.000 0.902 92 E CB 0.639 30.313 29.700 -0.043 0.000 0.972 92 E HN 0.284 nan 8.360 nan 0.000 0.439 93 Q N 2.205 121.993 119.800 -0.020 0.000 2.390 93 Q HA 0.273 4.606 4.340 -0.011 0.000 0.216 93 Q C -0.137 175.852 176.000 -0.018 0.000 0.916 93 Q CA 0.643 56.436 55.803 -0.016 0.000 0.911 93 Q CB 1.176 29.908 28.738 -0.010 0.000 1.035 93 Q HN 0.518 nan 8.270 nan 0.000 0.541 94 A N 0.004 122.810 122.820 -0.023 0.000 2.581 94 A HA 0.502 4.816 4.320 -0.011 0.000 0.290 94 A C -2.352 175.191 177.584 -0.069 0.000 1.119 94 A CA -0.975 51.044 52.037 -0.029 0.000 0.670 94 A CB 0.413 19.412 19.000 -0.002 0.000 1.280 94 A HN -0.190 nan 8.150 nan 0.000 0.425 95 P HA -0.101 nan 4.420 nan 0.000 0.219 95 P C 0.316 177.311 177.300 -0.509 0.000 1.146 95 P CA 1.493 64.417 63.100 -0.295 0.000 0.808 95 P CB 0.067 31.583 31.700 -0.307 0.000 0.779 96 H N -1.841 117.230 119.070 0.002 0.000 2.510 96 H HA 0.356 4.905 4.556 -0.011 0.000 0.266 96 H C 0.056 175.384 175.328 0.001 0.000 1.146 96 H CA -0.038 56.013 56.048 0.005 0.000 0.993 96 H CB 0.359 30.125 29.762 0.006 0.000 1.727 96 H HN 0.289 nan 8.280 nan 0.000 0.590 97 Q N 0.703 120.531 119.800 0.046 0.000 2.285 97 Q HA 0.432 4.765 4.340 -0.011 0.000 0.269 97 Q C -0.785 175.218 176.000 0.006 0.000 1.030 97 Q CA -0.482 55.339 55.803 0.030 0.000 0.788 97 Q CB 2.953 31.706 28.738 0.025 0.000 1.266 97 Q HN -0.000 nan 8.270 nan 0.000 0.438 98 T N 2.108 116.665 114.554 0.005 0.000 2.893 98 T HA 0.499 4.842 4.350 -0.011 0.000 0.291 98 T C -0.698 173.999 174.700 -0.005 0.000 1.028 98 T CA -0.641 61.459 62.100 -0.000 0.000 0.995 98 T CB 0.914 69.787 68.868 0.008 0.000 1.051 98 T HN 0.328 nan 8.240 nan 0.000 0.470 99 L N 3.435 124.656 121.223 -0.004 0.000 2.262 99 L HA 0.441 4.774 4.340 -0.011 0.000 0.288 99 L C -0.670 176.205 176.870 0.007 0.000 1.035 99 L CA -0.921 53.914 54.840 -0.008 0.000 0.820 99 L CB 1.141 43.192 42.059 -0.014 0.000 1.204 99 L HN 0.406 nan 8.230 nan 0.000 0.424 100 L N 5.817 127.047 121.223 0.011 0.000 2.278 100 L HA 0.320 4.653 4.340 -0.011 0.000 0.287 100 L C -0.349 176.547 176.870 0.044 0.000 1.072 100 L CA 0.089 54.958 54.840 0.049 0.000 0.819 100 L CB 1.294 43.386 42.059 0.054 0.000 1.176 100 L HN 0.220 nan 8.230 nan 0.000 0.435 101 V N 6.800 126.742 119.914 0.047 0.000 2.350 101 V HA 0.301 4.414 4.120 -0.011 0.000 0.276 101 V C -0.278 175.822 176.094 0.011 0.000 1.028 101 V CA -0.410 61.894 62.300 0.005 0.000 0.860 101 V CB 0.801 32.613 31.823 -0.018 0.000 0.990 101 V HN 0.642 nan 8.190 nan 0.000 0.453 102 F N 5.354 125.175 119.950 -0.215 0.000 2.420 102 F HA 0.738 5.259 4.527 -0.010 0.000 0.342 102 F C 0.379 175.941 175.800 -0.397 0.000 1.113 102 F CA -0.042 57.740 58.000 -0.364 0.000 1.059 102 F CB 1.567 40.346 39.000 -0.370 0.000 1.128 102 F HN 0.540 nan 8.300 nan 0.000 0.475 103 S N 4.221 119.322 115.700 -0.998 0.000 2.569 103 S HA 0.660 5.123 4.470 -0.011 0.000 0.280 103 S C -1.317 172.750 174.600 -0.888 0.000 1.111 103 S CA -0.883 56.864 58.200 -0.755 0.000 0.887 103 S CB 2.104 65.071 63.200 -0.388 0.000 1.095 103 S HN 0.829 nan 8.310 nan 0.000 0.476 104 E N 0.462 120.390 120.200 -0.454 0.000 2.343 104 E HA 0.546 4.889 4.350 -0.011 0.000 0.278 104 E C -1.522 175.034 176.600 -0.073 0.000 0.910 104 E CA -0.673 55.550 56.400 -0.295 0.000 0.757 104 E CB 2.080 31.677 29.700 -0.173 0.000 1.218 104 E HN 0.844 nan 8.360 nan 0.000 0.435 105 S N 3.448 119.113 115.700 -0.059 0.000 2.449 105 S HA 0.621 5.084 4.470 -0.011 0.000 0.310 105 S C -0.802 173.721 174.600 -0.128 0.000 1.096 105 S CA -0.814 57.271 58.200 -0.192 0.000 1.095 105 S CB 0.768 63.902 63.200 -0.110 0.000 1.007 105 S HN 0.357 nan 8.310 nan 0.000 0.474 106 L N 3.650 124.685 121.223 -0.313 0.000 2.417 106 L HA 0.498 4.831 4.340 -0.011 0.000 0.259 106 L C -2.638 174.081 176.870 -0.250 0.000 1.023 106 L CA -1.617 52.953 54.840 -0.450 0.000 0.901 106 L CB 1.019 42.604 42.059 -0.790 0.000 1.227 106 L HN 0.433 nan 8.230 nan 0.000 0.454 107 P HA 0.062 nan 4.420 nan 0.000 0.273 107 P C 0.674 178.025 177.300 0.084 0.000 1.250 107 P CA -0.441 62.679 63.100 0.034 0.000 0.793 107 P CB 0.607 32.371 31.700 0.106 0.000 1.011 108 E N 0.938 121.172 120.200 0.058 0.000 2.209 108 E HA -0.266 4.077 4.350 -0.011 0.000 0.196 108 E C 0.750 177.415 176.600 0.109 0.000 0.993 108 E CA 1.604 58.044 56.400 0.067 0.000 0.819 108 E CB -0.934 28.794 29.700 0.046 0.000 0.745 108 E HN 0.579 nan 8.360 nan 0.000 0.477 109 N N -0.186 118.588 118.700 0.123 0.000 2.449 109 N HA -0.041 4.692 4.740 -0.011 0.000 0.191 109 N C -0.271 175.330 175.510 0.153 0.000 1.161 109 N CA -0.576 52.541 53.050 0.111 0.000 0.863 109 N CB -0.175 38.352 38.487 0.067 0.000 0.980 109 N HN -0.081 nan 8.380 nan 0.000 0.458 110 F N 2.828 122.788 119.950 0.017 0.000 2.635 110 F HA -0.103 4.418 4.527 -0.011 0.000 0.379 110 F C 2.110 177.910 175.800 -0.000 0.000 1.094 110 F CA 0.345 58.357 58.000 0.019 0.000 1.300 110 F CB 0.913 39.943 39.000 0.050 0.000 1.035 110 F HN 0.156 nan 8.300 nan 0.000 0.581 111 T N -0.507 113.970 114.554 -0.129 0.000 2.904 111 T HA -0.025 4.318 4.350 -0.011 0.000 0.267 111 T C 0.909 175.596 174.700 -0.023 0.000 1.059 111 T CA 0.908 62.948 62.100 -0.099 0.000 1.137 111 T CB -0.472 68.273 68.868 -0.204 0.000 0.879 111 T HN 0.456 nan 8.240 nan 0.000 0.467 112 T N 3.989 118.563 114.554 0.032 0.000 2.889 112 T HA 0.456 4.799 4.350 -0.011 0.000 0.291 112 T C -2.696 172.135 174.700 0.218 0.000 0.995 112 T CA -1.219 60.950 62.100 0.115 0.000 1.092 112 T CB 1.295 70.258 68.868 0.159 0.000 0.954 112 T HN 0.127 nan 8.240 nan 0.000 0.506 113 P HA 0.148 nan 4.420 nan 0.000 0.262 113 P C 0.633 177.948 177.300 0.025 0.000 1.182 113 P CA -0.055 63.082 63.100 0.061 0.000 0.761 113 P CB 0.551 32.225 31.700 -0.042 0.000 0.795 114 R N 2.473 123.022 120.500 0.082 0.000 2.096 114 R HA -0.177 4.156 4.340 -0.011 0.000 0.235 114 R C 2.214 178.516 176.300 0.004 0.000 1.127 114 R CA 1.415 57.507 56.100 -0.013 0.000 0.968 114 R CB -0.599 29.639 30.300 -0.102 0.000 0.861 114 R HN 0.731 nan 8.270 nan 0.000 0.440 115 H N 0.283 119.369 119.070 0.025 0.000 2.457 115 H HA -0.032 4.517 4.556 -0.012 0.000 0.294 115 H C 1.664 177.030 175.328 0.064 0.000 1.064 115 H CA 1.127 57.194 56.048 0.031 0.000 1.330 115 H CB -0.132 29.656 29.762 0.042 0.000 1.395 115 H HN 0.127 nan 8.280 nan 0.000 0.541 116 K N 1.023 121.167 120.400 -0.426 0.000 2.103 116 K HA -0.142 4.171 4.320 -0.011 0.000 0.204 116 K C 1.811 178.481 176.600 0.117 0.000 1.052 116 K CA 1.421 57.650 56.287 -0.096 0.000 0.945 116 K CB 0.062 32.510 32.500 -0.086 0.000 0.722 116 K HN 0.266 nan 8.250 nan 0.000 0.443 117 D N 0.263 120.745 120.400 0.138 0.000 2.117 117 D HA -0.108 4.525 4.640 -0.011 0.000 0.198 117 D C 1.805 178.255 176.300 0.251 0.000 0.982 117 D CA 1.160 55.346 54.000 0.311 0.000 0.828 117 D CB 0.097 41.241 40.800 0.572 0.000 0.967 117 D HN 0.208 nan 8.370 nan 0.000 0.464 118 I N 0.575 121.164 120.570 0.031 0.000 2.208 118 I HA -0.269 3.894 4.170 -0.011 0.000 0.245 118 I C 2.477 178.352 176.117 -0.403 0.000 1.097 118 I CA 1.081 62.183 61.300 -0.330 0.000 1.363 118 I CB -0.345 37.194 38.000 -0.769 0.000 1.051 118 I HN 0.079 nan 8.210 nan 0.000 0.413 119 A N 0.933 123.612 122.820 -0.234 0.000 1.908 119 A HA -0.162 4.151 4.320 -0.011 0.000 0.218 119 A C 2.454 180.153 177.584 0.192 0.000 1.181 119 A CA 2.026 54.098 52.037 0.058 0.000 0.627 119 A CB -1.500 17.604 19.000 0.172 0.000 0.818 119 A HN 0.469 nan 8.150 nan 0.000 0.445 120 G N -1.702 107.200 108.800 0.171 0.000 2.418 120 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.217 120 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.217 120 G C 1.422 176.245 174.900 -0.127 0.000 1.158 120 G CA 0.938 46.048 45.100 0.016 0.000 0.771 120 G HN 0.670 nan 8.290 nan 0.000 0.545 121 W N 1.628 122.934 121.300 0.011 0.000 2.358 121 W HA -0.082 4.572 4.660 -0.009 0.000 0.303 121 W C 3.313 179.788 176.519 -0.074 0.000 1.208 121 W CA 1.718 59.010 57.345 -0.088 0.000 1.274 121 W CB -0.193 29.165 29.460 -0.171 0.000 1.138 121 W HN 0.318 nan 8.180 nan 0.000 0.515 122 S N 0.432 116.269 115.700 0.228 0.000 2.370 122 S HA -0.256 4.207 4.470 -0.011 0.000 0.226 122 S C 1.623 176.376 174.600 0.255 0.000 1.033 122 S CA 1.669 60.020 58.200 0.251 0.000 1.011 122 S CB -0.936 62.518 63.200 0.423 0.000 0.852 122 S HN 0.314 nan 8.310 nan 0.000 0.457 123 I N 2.165 122.911 120.570 0.293 0.000 2.202 123 I HA -0.118 4.045 4.170 -0.011 0.000 0.242 123 I C 2.744 178.961 176.117 0.168 0.000 1.091 123 I CA 1.350 62.811 61.300 0.270 0.000 1.368 123 I CB -0.558 37.581 38.000 0.231 0.000 1.058 123 I HN 0.401 nan 8.210 nan 0.000 0.410 124 V N -0.932 119.031 119.914 0.082 0.000 2.667 124 V HA -0.142 3.971 4.120 -0.011 0.000 0.252 124 V C 2.200 178.496 176.094 0.336 0.000 1.065 124 V CA 1.244 63.635 62.300 0.152 0.000 1.083 124 V CB -0.859 30.899 31.823 -0.109 0.000 0.692 124 V HN 0.343 nan 8.190 nan 0.000 0.468 125 L N 0.733 122.101 121.223 0.241 0.000 2.093 125 L HA -0.085 4.248 4.340 -0.011 0.000 0.208 125 L C 2.702 179.588 176.870 0.028 0.000 1.085 125 L CA 1.741 56.630 54.840 0.083 0.000 0.755 125 L CB -0.908 41.147 42.059 -0.007 0.000 0.904 125 L HN 0.345 nan 8.230 nan 0.000 0.435 126 N N 0.187 118.933 118.700 0.077 0.000 2.120 126 N HA -0.208 4.526 4.740 -0.011 0.000 0.188 126 N C 1.932 177.571 175.510 0.215 0.000 1.024 126 N CA 1.075 54.192 53.050 0.112 0.000 0.852 126 N CB -0.322 38.264 38.487 0.166 0.000 1.003 126 N HN 0.156 nan 8.380 nan 0.000 0.424 127 R N 1.060 121.683 120.500 0.205 0.000 2.096 127 R HA -0.010 4.323 4.340 -0.011 0.000 0.235 127 R C 1.989 178.367 176.300 0.130 0.000 1.127 127 R CA 0.702 56.918 56.100 0.192 0.000 0.968 127 R CB -0.923 29.508 30.300 0.218 0.000 0.861 127 R HN 0.225 nan 8.270 nan 0.000 0.440 128 L N 1.090 122.338 121.223 0.042 0.000 2.012 128 L HA -0.151 4.182 4.340 -0.011 0.000 0.210 128 L C 2.152 178.862 176.870 -0.266 0.000 1.073 128 L CA 2.227 56.882 54.840 -0.308 0.000 0.748 128 L CB -0.751 40.806 42.059 -0.838 0.000 0.891 128 L HN 0.287 nan 8.230 nan 0.000 0.431 129 K N -0.952 119.364 120.400 -0.140 0.000 2.063 129 K HA -0.278 4.035 4.320 -0.011 0.000 0.208 129 K C 2.276 178.861 176.600 -0.024 0.000 1.048 129 K CA 1.956 58.193 56.287 -0.083 0.000 0.928 129 K CB -0.277 32.218 32.500 -0.008 0.000 0.713 129 K HN 0.605 nan 8.250 nan 0.000 0.442 130 Q N 0.528 120.363 119.800 0.058 0.000 2.050 130 Q HA -0.143 4.190 4.340 -0.011 0.000 0.202 130 Q C 2.023 178.011 176.000 -0.021 0.000 0.980 130 Q CA 2.058 57.876 55.803 0.025 0.000 0.840 130 Q CB -0.041 28.707 28.738 0.017 0.000 0.898 130 Q HN 0.375 nan 8.270 nan 0.000 0.424 131 V N -2.419 117.481 119.914 -0.023 0.000 2.548 131 V HA -0.104 4.010 4.120 -0.011 0.000 0.249 131 V C 2.087 178.127 176.094 -0.089 0.000 1.055 131 V CA 1.351 63.649 62.300 -0.004 0.000 1.065 131 V CB -0.502 31.382 31.823 0.103 0.000 0.681 131 V HN 0.199 nan 8.190 nan 0.000 0.462 132 V N 0.888 120.636 119.914 -0.277 0.000 2.379 132 V HA -0.158 3.955 4.120 -0.011 0.000 0.245 132 V C 2.744 178.769 176.094 -0.116 0.000 1.044 132 V CA 2.454 64.544 62.300 -0.350 0.000 1.036 132 V CB -0.649 30.880 31.823 -0.490 0.000 0.664 132 V HN 0.604 nan 8.190 nan 0.000 0.453 133 E N 0.261 120.413 120.200 -0.080 0.000 2.122 133 E HA -0.038 4.305 4.350 -0.011 0.000 0.190 133 E C 0.859 177.450 176.600 -0.016 0.000 0.977 133 E CA 1.370 57.751 56.400 -0.032 0.000 0.820 133 E CB 0.115 29.806 29.700 -0.014 0.000 0.770 133 E HN 0.690 nan 8.360 nan 0.000 0.462 134 T N -1.578 112.965 114.554 -0.018 0.000 3.305 134 T HA 0.254 4.597 4.350 -0.011 0.000 0.348 134 T C -2.588 172.113 174.700 0.001 0.000 1.394 134 T CA -1.701 60.392 62.100 -0.011 0.000 1.549 134 T CB 1.198 70.049 68.868 -0.029 0.000 0.962 134 T HN -0.238 nan 8.240 nan 0.000 0.609 135 P HA -0.127 nan 4.420 nan 0.000 0.218 135 P C 0.501 177.825 177.300 0.040 0.000 1.146 135 P CA 1.487 64.617 63.100 0.050 0.000 0.820 135 P CB -0.069 31.672 31.700 0.069 0.000 0.778 136 D N -2.653 117.759 120.400 0.021 0.000 2.593 136 D HA 0.345 4.978 4.640 -0.011 0.000 0.241 136 D C 0.110 176.409 176.300 -0.000 0.000 1.257 136 D CA -0.550 53.459 54.000 0.014 0.000 0.828 136 D CB -0.395 40.413 40.800 0.013 0.000 1.049 136 D HN 0.010 nan 8.370 nan 0.000 0.490 137 A N 0.763 123.577 122.820 -0.011 0.000 2.445 137 A HA 0.539 4.853 4.320 -0.011 0.000 0.242 137 A C 0.873 178.443 177.584 -0.024 0.000 1.075 137 A CA -0.255 51.763 52.037 -0.032 0.000 0.777 137 A CB 0.143 19.106 19.000 -0.063 0.000 1.013 137 A HN 0.468 nan 8.150 nan 0.000 0.493 138 A N 3.896 126.698 122.820 -0.029 0.000 2.511 138 A HA 0.524 4.837 4.320 -0.011 0.000 0.242 138 A C -1.916 175.656 177.584 -0.021 0.000 1.069 138 A CA -1.024 51.002 52.037 -0.019 0.000 0.763 138 A CB -0.646 18.343 19.000 -0.019 0.000 1.001 138 A HN 0.698 nan 8.150 nan 0.000 0.498 139 P HA 0.056 nan 4.420 nan 0.000 0.268 139 P C -0.329 176.976 177.300 0.009 0.000 1.208 139 P CA -0.026 63.081 63.100 0.011 0.000 0.777 139 P CB 0.386 32.100 31.700 0.023 0.000 0.875 140 E N 1.249 121.467 120.200 0.031 0.000 2.384 140 E HA 0.000 4.343 4.350 -0.011 0.000 0.266 140 E C 0.284 176.916 176.600 0.052 0.000 1.012 140 E CA 0.100 56.529 56.400 0.049 0.000 0.901 140 E CB 0.481 30.254 29.700 0.121 0.000 0.967 140 E HN 0.341 nan 8.360 nan 0.000 0.435 141 K N 4.087 124.512 120.400 0.042 0.000 2.184 141 K HA 0.134 4.448 4.320 -0.011 0.000 0.259 141 K C -0.279 176.350 176.600 0.049 0.000 1.119 141 K CA -0.406 55.903 56.287 0.038 0.000 0.991 141 K CB -0.495 32.020 32.500 0.024 0.000 1.522 141 K HN 0.301 nan 8.250 nan 0.000 0.405 142 I N -0.616 119.992 120.570 0.063 0.000 2.783 142 I HA 0.319 4.483 4.170 -0.011 0.000 0.312 142 I C -0.032 176.114 176.117 0.048 0.000 0.988 142 I CA -0.717 60.619 61.300 0.059 0.000 1.182 142 I CB 0.884 38.936 38.000 0.087 0.000 1.368 142 I HN 0.211 nan 8.210 nan 0.000 0.511 143 D N 2.642 123.044 120.400 0.003 0.000 2.500 143 D HA 0.113 4.746 4.640 -0.011 0.000 0.219 143 D C 0.574 176.876 176.300 0.004 0.000 1.137 143 D CA -0.342 53.660 54.000 0.002 0.000 0.946 143 D CB 0.030 40.802 40.800 -0.048 0.000 1.022 143 D HN 0.556 nan 8.370 nan 0.000 0.518 144 F N 4.905 124.829 119.950 -0.044 0.000 2.095 144 F HA -0.001 4.520 4.527 -0.011 0.000 0.298 144 F C -1.100 174.691 175.800 -0.014 0.000 1.104 144 F CA 0.876 58.858 58.000 -0.030 0.000 1.232 144 F CB -0.844 38.150 39.000 -0.010 0.000 0.987 144 F HN 0.311 nan 8.300 nan 0.000 0.475 145 P HA -0.235 nan 4.420 nan 0.000 0.216 145 P C 1.326 178.507 177.300 -0.199 0.000 1.150 145 P CA 1.909 64.912 63.100 -0.160 0.000 0.843 145 P CB -0.153 31.543 31.700 -0.006 0.000 0.787 146 Q N 0.112 119.813 119.800 -0.164 0.000 2.046 146 Q HA -0.126 4.207 4.340 -0.011 0.000 0.200 146 Q C 1.948 177.819 176.000 -0.215 0.000 0.975 146 Q CA 1.725 57.433 55.803 -0.159 0.000 0.836 146 Q CB -1.316 27.336 28.738 -0.142 0.000 0.896 146 Q HN 0.187 nan 8.270 nan 0.000 0.428 147 I N 0.689 121.072 120.570 -0.312 0.000 2.226 147 I HA -0.241 3.922 4.170 -0.011 0.000 0.245 147 I C 2.508 178.553 176.117 -0.120 0.000 1.100 147 I CA 1.657 62.766 61.300 -0.320 0.000 1.374 147 I CB -0.449 37.305 38.000 -0.410 0.000 1.057 147 I HN 0.443 nan 8.210 nan 0.000 0.413 148 E N 1.397 121.388 120.200 -0.349 0.000 2.058 148 E HA -0.309 4.034 4.350 -0.011 0.000 0.194 148 E C 2.061 178.678 176.600 0.029 0.000 0.997 148 E CA 1.618 57.882 56.400 -0.228 0.000 0.801 148 E CB -0.248 29.098 29.700 -0.589 0.000 0.746 148 E HN 0.469 nan 8.360 nan 0.000 0.450 149 N N 0.107 118.769 118.700 -0.063 0.000 2.120 149 N HA -0.247 4.486 4.740 -0.011 0.000 0.188 149 N C 2.128 177.599 175.510 -0.065 0.000 1.024 149 N CA 1.277 54.293 53.050 -0.057 0.000 0.852 149 N CB -0.383 38.062 38.487 -0.069 0.000 1.003 149 N HN 0.404 nan 8.380 nan 0.000 0.424 150 H N -0.439 118.523 119.070 -0.180 0.000 2.319 150 H HA -0.182 4.368 4.556 -0.011 0.000 0.299 150 H C 1.243 176.395 175.328 -0.294 0.000 1.092 150 H CA 1.849 57.740 56.048 -0.262 0.000 1.302 150 H CB -0.174 29.367 29.762 -0.368 0.000 1.373 150 H HN 0.323 nan 8.280 nan 0.000 0.497 151 Y N 0.030 120.320 120.300 -0.015 0.000 2.314 151 Y HA -0.117 4.426 4.550 -0.012 0.000 0.293 151 Y C 2.595 178.398 175.900 -0.163 0.000 1.129 151 Y CA 0.614 58.662 58.100 -0.087 0.000 1.201 151 Y CB -0.382 38.131 38.460 0.088 0.000 0.999 151 Y HN 0.179 nan 8.280 nan 0.000 0.541 152 L N 0.687 121.876 121.223 -0.057 0.000 2.012 152 L HA -0.222 4.111 4.340 -0.011 0.000 0.210 152 L C 1.910 178.617 176.870 -0.272 0.000 1.073 152 L CA 1.932 56.566 54.840 -0.343 0.000 0.748 152 L CB -0.712 41.054 42.059 -0.488 0.000 0.891 152 L HN 0.212 nan 8.230 nan 0.000 0.431 153 E N -0.993 119.052 120.200 -0.258 0.000 2.106 153 E HA -0.185 4.158 4.350 -0.011 0.000 0.192 153 E C 2.082 178.501 176.600 -0.301 0.000 0.984 153 E CA 0.802 57.053 56.400 -0.248 0.000 0.806 153 E CB -0.042 29.522 29.700 -0.227 0.000 0.750 153 E HN 0.346 nan 8.360 nan 0.000 0.458 154 K N 0.691 120.831 120.400 -0.434 0.000 2.026 154 K HA -0.110 4.204 4.320 -0.011 0.000 0.208 154 K C 2.185 178.505 176.600 -0.467 0.000 1.048 154 K CA 0.936 56.877 56.287 -0.577 0.000 0.929 154 K CB -0.303 31.597 32.500 -1.000 0.000 0.713 154 K HN 0.225 nan 8.250 nan 0.000 0.439 155 L N 0.623 121.645 121.223 -0.336 0.000 2.109 155 L HA -0.110 4.223 4.340 -0.011 0.000 0.207 155 L C 2.310 179.100 176.870 -0.135 0.000 1.086 155 L CA 1.143 55.871 54.840 -0.186 0.000 0.760 155 L CB -0.881 41.130 42.059 -0.081 0.000 0.910 155 L HN 0.159 nan 8.230 nan 0.000 0.437 156 T N -0.683 113.778 114.554 -0.155 0.000 2.788 156 T HA -0.193 4.151 4.350 -0.011 0.000 0.268 156 T C 1.758 176.400 174.700 -0.097 0.000 1.044 156 T CA 1.256 63.285 62.100 -0.117 0.000 1.139 156 T CB -0.342 68.448 68.868 -0.130 0.000 0.867 156 T HN 0.333 nan 8.240 nan 0.000 0.454 157 N N 0.875 119.502 118.700 -0.122 0.000 2.364 157 N HA -0.011 4.722 4.740 -0.011 0.000 0.183 157 N C 1.661 177.137 175.510 -0.057 0.000 1.022 157 N CA 0.635 53.630 53.050 -0.091 0.000 0.883 157 N CB -0.112 38.309 38.487 -0.110 0.000 0.965 157 N HN 0.404 nan 8.380 nan 0.000 0.438 158 L N 0.781 121.972 121.223 -0.054 0.000 2.291 158 L HA 0.011 4.344 4.340 -0.011 0.000 0.214 158 L C 0.528 177.398 176.870 0.000 0.000 1.120 158 L CA 0.449 55.285 54.840 -0.006 0.000 0.799 158 L CB -0.193 41.878 42.059 0.020 0.000 0.925 158 L HN 0.083 nan 8.230 nan 0.000 0.446 159 E N 0.783 120.974 120.200 -0.015 0.000 2.437 159 E HA -0.046 4.297 4.350 -0.011 0.000 0.263 159 E C 0.017 176.615 176.600 -0.003 0.000 1.030 159 E CA -0.352 56.044 56.400 -0.007 0.000 0.934 159 E CB 0.408 30.098 29.700 -0.017 0.000 0.943 159 E HN 0.103 nan 8.360 nan 0.000 0.444 160 N N 0.000 118.702 118.700 0.003 0.000 1.763 160 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 160 N CA 0.000 53.052 53.050 0.003 0.000 0.885 160 N CB 0.000 38.491 38.487 0.007 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667