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 3aa3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE ALIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 4.461 125.694 121.223 0.017 0.000 2.490 2 L HA 0.126 4.472 4.340 0.010 0.000 0.274 2 L C 0.797 177.676 176.870 0.015 0.000 1.201 2 L CA -0.061 54.790 54.840 0.019 0.000 0.869 2 L CB 0.392 42.468 42.059 0.028 0.000 1.123 2 L HN 0.630 nan 8.230 nan 0.000 0.484 3 K N 2.987 123.392 120.400 0.009 0.000 2.437 3 K HA 0.119 4.445 4.320 0.010 0.000 0.198 3 K C -0.229 176.374 176.600 0.004 0.000 1.024 3 K CA 0.331 56.623 56.287 0.008 0.000 1.148 3 K CB 0.170 32.672 32.500 0.004 0.000 0.860 3 K HN 0.550 nan 8.250 nan 0.000 0.515 4 Q N 0.458 120.258 119.800 -0.001 0.000 2.280 4 Q HA 0.180 4.526 4.340 0.010 0.000 0.259 4 Q C -1.101 174.883 176.000 -0.028 0.000 0.964 4 Q CA -0.351 55.438 55.803 -0.023 0.000 0.844 4 Q CB 1.813 30.522 28.738 -0.048 0.000 1.334 4 Q HN -0.171 nan 8.270 nan 0.000 0.423 5 V N 3.370 123.267 119.914 -0.029 0.000 2.788 5 V HA -0.014 4.112 4.120 0.010 0.000 0.307 5 V C 0.021 176.036 176.094 -0.131 0.000 1.069 5 V CA 0.811 63.087 62.300 -0.041 0.000 1.173 5 V CB 0.812 32.578 31.823 -0.094 0.000 0.925 5 V HN 0.757 nan 8.190 nan 0.000 0.492 6 E N 4.267 124.397 120.200 -0.117 0.000 2.210 6 E HA 0.649 5.005 4.350 0.010 0.000 0.266 6 E C -1.054 175.372 176.600 -0.290 0.000 0.883 6 E CA -0.539 55.708 56.400 -0.254 0.000 0.761 6 E CB 2.397 32.005 29.700 -0.152 0.000 1.156 6 E HN 0.514 nan 8.360 nan 0.000 0.412 7 I N 2.881 123.144 120.570 -0.510 0.000 2.647 7 I HA 0.461 4.637 4.170 0.010 0.000 0.295 7 I C -1.176 174.602 176.117 -0.566 0.000 1.078 7 I CA -0.773 60.314 61.300 -0.356 0.000 1.048 7 I CB 1.377 39.215 38.000 -0.269 0.000 1.239 7 I HN 0.417 nan 8.210 nan 0.000 0.421 8 F N 2.441 122.382 119.950 -0.014 0.000 2.556 8 F HA 0.623 5.155 4.527 0.008 0.000 0.314 8 F C 0.023 175.855 175.800 0.054 0.000 1.106 8 F CA -0.599 57.407 58.000 0.011 0.000 0.911 8 F CB 2.475 41.489 39.000 0.024 0.000 1.190 8 F HN 0.332 nan 8.300 nan 0.000 0.448 9 T N -1.152 113.544 114.554 0.236 0.000 2.903 9 T HA 0.738 5.094 4.350 0.010 0.000 0.299 9 T C -1.753 173.065 174.700 0.196 0.000 1.093 9 T CA -0.683 61.533 62.100 0.193 0.000 1.002 9 T CB 2.709 71.653 68.868 0.127 0.000 1.127 9 T HN 0.489 nan 8.240 nan 0.000 0.488 10 D N -0.921 119.593 120.400 0.189 0.000 2.609 10 D HA 0.683 5.329 4.640 0.010 0.000 0.239 10 D C -0.731 175.675 176.300 0.177 0.000 1.229 10 D CA -0.122 53.980 54.000 0.170 0.000 0.808 10 D CB 2.193 43.084 40.800 0.151 0.000 1.448 10 D HN 1.048 nan 8.370 nan 0.000 0.433 11 G N -0.195 108.692 108.800 0.146 0.000 2.563 11 G HA2 0.564 4.530 3.960 0.010 0.000 0.302 11 G HA3 0.564 4.530 3.960 0.010 0.000 0.302 11 G C -1.411 173.550 174.900 0.101 0.000 1.301 11 G CA -0.514 44.672 45.100 0.143 0.000 0.965 11 G HN 0.291 nan 8.290 nan 0.000 0.480 12 S N -1.175 114.580 115.700 0.090 0.000 2.541 12 S HA 0.687 5.163 4.470 0.010 0.000 0.280 12 S C -1.325 173.301 174.600 0.043 0.000 1.112 12 S CA -0.576 57.661 58.200 0.062 0.000 0.925 12 S CB 1.461 64.696 63.200 0.059 0.000 1.067 12 S HN 1.427 nan 8.310 nan 0.000 0.479 13 C N 5.929 125.243 119.300 0.023 0.000 3.097 13 C HA 0.520 4.986 4.460 0.010 0.000 0.422 13 C C -1.780 173.210 174.990 0.000 0.000 0.999 13 C CA -0.766 58.255 59.018 0.005 0.000 1.235 13 C CB -0.554 27.175 27.740 -0.018 0.000 1.615 13 C HN 0.983 nan 8.230 nan 0.000 0.553 14 L N 5.051 126.274 121.223 0.001 0.000 2.307 14 L HA 1.053 5.399 4.340 0.010 0.000 0.282 14 L C 0.217 177.080 176.870 -0.012 0.000 1.051 14 L CA 0.672 55.510 54.840 -0.002 0.000 0.804 14 L CB 1.207 43.269 42.059 0.005 0.000 1.197 14 L HN 1.628 nan 8.230 nan 0.000 0.431 15 G N 2.193 110.985 108.800 -0.013 0.000 2.885 15 G HA2 0.003 3.969 3.960 0.010 0.000 0.685 15 G HA3 0.003 3.969 3.960 0.010 0.000 0.685 15 G C -1.387 173.494 174.900 -0.031 0.000 1.216 15 G CA -0.605 44.483 45.100 -0.020 0.000 0.790 15 G HN 1.065 nan 8.290 nan 0.000 0.631 16 N N 2.063 120.752 118.700 -0.018 0.000 2.746 16 N HA 0.653 5.399 4.740 0.010 0.000 0.250 16 N C -1.466 174.050 175.510 0.009 0.000 1.146 16 N CA -1.112 51.930 53.050 -0.014 0.000 0.828 16 N CB 1.502 39.997 38.487 0.013 0.000 1.158 16 N HN 0.630 nan 8.380 nan 0.000 0.519 17 P HA 0.815 nan 4.420 nan 0.000 0.289 17 P C -0.329 176.894 177.300 -0.128 0.000 1.300 17 P CA -0.601 62.391 63.100 -0.180 0.000 0.828 17 P CB 1.715 33.124 31.700 -0.485 0.000 1.235 18 G N -1.278 107.435 108.800 -0.146 0.000 2.495 18 G HA2 0.481 4.447 3.960 0.010 0.000 0.294 18 G HA3 0.481 4.447 3.960 0.010 0.000 0.294 18 G C -3.381 171.478 174.900 -0.068 0.000 1.397 18 G CA -0.964 44.088 45.100 -0.081 0.000 0.790 18 G HN 0.271 nan 8.290 nan 0.000 0.486 19 P HA 0.417 nan 4.420 nan 0.000 0.264 19 P C 0.293 177.598 177.300 0.009 0.000 1.193 19 P CA 0.534 63.633 63.100 -0.003 0.000 0.763 19 P CB 1.254 32.953 31.700 -0.002 0.000 0.810 20 G N 1.258 110.086 108.800 0.047 0.000 2.690 20 G HA2 0.732 4.698 3.960 0.010 0.000 0.291 20 G HA3 0.732 4.698 3.960 0.010 0.000 0.291 20 G C -1.187 173.792 174.900 0.131 0.000 1.403 20 G CA -0.773 44.364 45.100 0.061 0.000 0.864 20 G HN 0.642 nan 8.290 nan 0.000 0.480 21 G N -1.518 107.356 108.800 0.123 0.000 2.682 21 G HA2 0.776 4.742 3.960 0.010 0.000 0.290 21 G HA3 0.776 4.742 3.960 0.010 0.000 0.290 21 G C -1.699 173.311 174.900 0.184 0.000 1.425 21 G CA -0.530 44.653 45.100 0.139 0.000 0.807 21 G HN 1.475 nan 8.290 nan 0.000 0.482 22 Y N -1.664 118.719 120.300 0.138 0.000 2.581 22 Y HA 0.846 5.401 4.550 0.008 0.000 0.345 22 Y C -0.021 175.949 175.900 0.118 0.000 1.036 22 Y CA -1.483 56.684 58.100 0.111 0.000 1.042 22 Y CB 1.691 40.212 38.460 0.102 0.000 1.289 22 Y HN 0.899 nan 8.280 nan 0.000 0.471 23 G N 0.481 109.491 108.800 0.349 0.000 2.524 23 G HA2 0.791 4.757 3.960 0.010 0.000 0.310 23 G HA3 0.791 4.757 3.960 0.010 0.000 0.310 23 G C -1.889 173.234 174.900 0.371 0.000 1.279 23 G CA -0.731 44.549 45.100 0.301 0.000 0.974 23 G HN 1.265 nan 8.290 nan 0.000 0.484 24 A N 1.292 124.345 122.820 0.388 0.000 2.488 24 A HA 0.759 5.085 4.320 0.010 0.000 0.298 24 A C -1.105 176.701 177.584 0.372 0.000 1.044 24 A CA -0.494 51.751 52.037 0.347 0.000 0.693 24 A CB 1.175 20.350 19.000 0.292 0.000 1.272 24 A HN 0.667 nan 8.150 nan 0.000 0.402 25 I N 2.190 122.957 120.570 0.327 0.000 2.433 25 I HA 0.477 4.653 4.170 0.010 0.000 0.292 25 I C -0.993 175.321 176.117 0.328 0.000 1.001 25 I CA -0.792 60.692 61.300 0.306 0.000 1.119 25 I CB 1.918 40.069 38.000 0.251 0.000 1.289 25 I HN 0.586 nan 8.210 nan 0.000 0.438 26 L N 7.229 128.620 121.223 0.281 0.000 2.343 26 L HA 0.514 4.860 4.340 0.010 0.000 0.278 26 L C -0.767 176.220 176.870 0.195 0.000 0.996 26 L CA -0.218 54.756 54.840 0.224 0.000 0.831 26 L CB 1.023 43.265 42.059 0.305 0.000 1.232 26 L HN 0.466 nan 8.230 nan 0.000 0.413 27 R N 5.534 126.134 120.500 0.167 0.000 2.207 27 R HA 0.379 4.725 4.340 0.010 0.000 0.334 27 R C -1.664 174.753 176.300 0.195 0.000 1.013 27 R CA -0.460 55.736 56.100 0.160 0.000 0.858 27 R CB 1.103 31.489 30.300 0.144 0.000 1.094 27 R HN 0.771 nan 8.270 nan 0.000 0.457 28 Y N 2.079 122.393 120.300 0.025 0.000 2.313 28 Y HA 0.101 4.655 4.550 0.007 0.000 0.320 28 Y C -0.207 175.701 175.900 0.013 0.000 1.171 28 Y CA -1.016 57.090 58.100 0.011 0.000 1.093 28 Y CB 1.131 39.603 38.460 0.020 0.000 1.224 28 Y HN 0.742 nan 8.280 nan 0.000 0.421 29 R N 4.744 125.133 120.500 -0.186 0.000 3.264 29 R HA -0.202 4.144 4.340 0.010 0.000 0.251 29 R C 0.889 177.119 176.300 -0.117 0.000 0.971 29 R CA 1.690 57.647 56.100 -0.239 0.000 0.658 29 R CB -1.535 28.490 30.300 -0.458 0.000 1.095 29 R HN 1.725 nan 8.270 nan 0.000 0.443 30 G N -0.433 108.340 108.800 -0.045 0.000 2.257 30 G HA2 -0.432 3.534 3.960 0.010 0.000 0.267 30 G HA3 -0.432 3.534 3.960 0.010 0.000 0.267 30 G C 0.259 175.154 174.900 -0.008 0.000 0.984 30 G CA 0.842 45.929 45.100 -0.021 0.000 0.626 30 G HN 0.600 nan 8.290 nan 0.000 0.540 31 R N 0.627 121.122 120.500 -0.008 0.000 2.404 31 R HA 0.588 4.934 4.340 0.010 0.000 0.291 31 R C -0.172 176.160 176.300 0.052 0.000 1.025 31 R CA -0.456 55.651 56.100 0.012 0.000 0.991 31 R CB 1.292 31.594 30.300 0.004 0.000 1.053 31 R HN 0.332 nan 8.270 nan 0.000 0.479 32 E N 2.772 122.995 120.200 0.038 0.000 2.102 32 E HA 0.153 4.509 4.350 0.010 0.000 0.263 32 E C -1.003 175.605 176.600 0.014 0.000 0.894 32 E CA -0.503 55.928 56.400 0.052 0.000 0.746 32 E CB 0.780 30.506 29.700 0.043 0.000 1.129 32 E HN 0.305 nan 8.360 nan 0.000 0.416 33 K N 2.182 122.591 120.400 0.016 0.000 2.110 33 K HA 0.426 4.752 4.320 0.010 0.000 0.263 33 K C -0.731 175.777 176.600 -0.153 0.000 0.975 33 K CA -0.598 55.609 56.287 -0.133 0.000 0.895 33 K CB 1.944 34.314 32.500 -0.216 0.000 1.060 33 K HN 0.293 nan 8.250 nan 0.000 0.448 34 T N 2.446 116.826 114.554 -0.289 0.000 2.840 34 T HA 0.458 4.814 4.350 0.010 0.000 0.287 34 T C -1.053 173.489 174.700 -0.264 0.000 0.991 34 T CA -0.628 61.386 62.100 -0.144 0.000 0.964 34 T CB 0.245 69.078 68.868 -0.057 0.000 0.954 34 T HN 0.246 nan 8.240 nan 0.000 0.438 35 F N 1.469 121.490 119.950 0.117 0.000 2.480 35 F HA 0.757 5.285 4.527 0.002 0.000 0.329 35 F C 0.750 176.622 175.800 0.120 0.000 1.091 35 F CA -0.721 57.374 58.000 0.159 0.000 0.972 35 F CB 2.122 41.287 39.000 0.275 0.000 1.150 35 F HN 0.453 nan 8.300 nan 0.000 0.467 36 S N 1.591 117.361 115.700 0.117 0.000 2.570 36 S HA 0.811 5.287 4.470 0.010 0.000 0.286 36 S C -1.616 172.741 174.600 -0.405 0.000 1.143 36 S CA -0.369 57.667 58.200 -0.273 0.000 0.921 36 S CB 1.016 64.146 63.200 -0.116 0.000 1.108 36 S HN 1.075 nan 8.310 nan 0.000 0.456 37 A N 2.618 124.969 122.820 -0.781 0.000 2.594 37 A HA 0.910 5.236 4.320 0.010 0.000 0.295 37 A C -0.127 177.258 177.584 -0.331 0.000 1.071 37 A CA -0.254 51.516 52.037 -0.444 0.000 0.685 37 A CB 1.348 20.164 19.000 -0.306 0.000 1.285 37 A HN 1.244 nan 8.150 nan 0.000 0.405 38 G N -0.380 108.265 108.800 -0.258 0.000 2.417 38 G HA2 0.628 4.594 3.960 0.010 0.000 0.334 38 G HA3 0.628 4.594 3.960 0.010 0.000 0.334 38 G C -1.523 173.232 174.900 -0.241 0.000 1.150 38 G CA -0.368 44.672 45.100 -0.101 0.000 0.923 38 G HN 0.503 nan 8.290 nan 0.000 0.485 39 Y N -0.407 119.884 120.300 -0.016 0.000 2.462 39 Y HA 0.340 4.895 4.550 0.009 0.000 0.346 39 Y C 1.694 177.577 175.900 -0.028 0.000 0.976 39 Y CA -0.406 57.690 58.100 -0.007 0.000 1.044 39 Y CB 2.471 40.938 38.460 0.011 0.000 1.230 39 Y HN 0.684 nan 8.280 nan 0.000 0.455 40 T N -1.106 113.508 114.554 0.100 0.000 2.821 40 T HA -0.040 4.316 4.350 0.010 0.000 0.267 40 T C 0.693 175.399 174.700 0.011 0.000 1.046 40 T CA 0.967 63.088 62.100 0.035 0.000 1.139 40 T CB 0.093 68.972 68.868 0.020 0.000 0.871 40 T HN 0.523 nan 8.240 nan 0.000 0.454 41 R N 0.280 120.779 120.500 -0.002 0.000 2.631 41 R HA 0.521 4.867 4.340 0.010 0.000 0.289 41 R C -1.351 174.788 176.300 -0.269 0.000 1.303 41 R CA -0.162 55.867 56.100 -0.119 0.000 0.989 41 R CB 1.714 31.956 30.300 -0.096 0.000 1.208 41 R HN 0.277 nan 8.270 nan 0.000 0.461 42 T N 0.573 114.932 114.554 -0.326 0.000 2.665 42 T HA 0.485 4.842 4.350 0.010 0.000 0.303 42 T C -1.200 173.298 174.700 -0.336 0.000 1.334 42 T CA -0.288 61.578 62.100 -0.390 0.000 1.011 42 T CB 1.557 70.314 68.868 -0.186 0.000 1.573 42 T HN 0.548 nan 8.240 nan 0.000 0.492 43 T N -0.239 114.183 114.554 -0.219 0.000 2.924 43 T HA 0.425 4.781 4.350 0.010 0.000 0.291 43 T C 1.018 175.660 174.700 -0.096 0.000 1.045 43 T CA -0.486 61.538 62.100 -0.127 0.000 1.015 43 T CB 1.533 70.365 68.868 -0.061 0.000 1.103 43 T HN 0.618 nan 8.240 nan 0.000 0.496 44 N N 1.565 120.220 118.700 -0.075 0.000 2.036 44 N HA -0.211 4.535 4.740 0.010 0.000 0.195 44 N C 1.578 177.036 175.510 -0.087 0.000 1.037 44 N CA 2.462 55.481 53.050 -0.052 0.000 0.855 44 N CB -0.519 37.949 38.487 -0.031 0.000 1.033 44 N HN 0.736 nan 8.380 nan 0.000 0.423 45 N N -0.636 117.946 118.700 -0.197 0.000 2.104 45 N HA -0.115 4.631 4.740 0.010 0.000 0.190 45 N C 1.652 177.041 175.510 -0.202 0.000 1.024 45 N CA 0.853 53.680 53.050 -0.372 0.000 0.853 45 N CB -0.091 37.757 38.487 -1.066 0.000 1.008 45 N HN 0.293 nan 8.380 nan 0.000 0.424 46 R N 0.137 120.544 120.500 -0.155 0.000 2.115 46 R HA 0.058 4.404 4.340 0.010 0.000 0.230 46 R C 1.931 178.143 176.300 -0.146 0.000 1.111 46 R CA 0.853 56.878 56.100 -0.124 0.000 0.976 46 R CB -0.046 30.201 30.300 -0.088 0.000 0.870 46 R HN 0.258 nan 8.270 nan 0.000 0.445 47 M N 0.542 120.078 119.600 -0.106 0.000 2.254 47 M HA -0.093 4.393 4.480 0.010 0.000 0.265 47 M C 1.671 177.964 176.300 -0.012 0.000 1.066 47 M CA 1.581 56.855 55.300 -0.042 0.000 1.123 47 M CB -0.508 32.117 32.600 0.041 0.000 1.388 47 M HN 0.158 nan 8.290 nan 0.000 0.425 48 E N 0.183 120.383 120.200 0.001 0.000 2.107 48 E HA -0.092 4.264 4.350 0.010 0.000 0.191 48 E C 2.182 178.774 176.600 -0.014 0.000 0.982 48 E CA 0.790 57.216 56.400 0.043 0.000 0.809 48 E CB -0.084 29.683 29.700 0.112 0.000 0.756 48 E HN 0.443 nan 8.360 nan 0.000 0.459 49 L N 0.158 121.329 121.223 -0.086 0.000 2.056 49 L HA -0.151 4.195 4.340 0.010 0.000 0.207 49 L C 2.593 179.332 176.870 -0.219 0.000 1.078 49 L CA 0.761 55.481 54.840 -0.201 0.000 0.749 49 L CB -0.239 41.618 42.059 -0.337 0.000 0.901 49 L HN 0.214 nan 8.230 nan 0.000 0.433 50 M N 0.148 119.595 119.600 -0.254 0.000 2.086 50 M HA -0.149 4.337 4.480 0.010 0.000 0.261 50 M C 2.367 178.322 176.300 -0.575 0.000 1.067 50 M CA 2.024 57.102 55.300 -0.371 0.000 1.116 50 M CB -0.446 31.924 32.600 -0.383 0.000 1.348 50 M HN 0.190 nan 8.290 nan 0.000 0.407 51 A N 0.186 122.646 122.820 -0.600 0.000 1.896 51 A HA -0.248 4.078 4.320 0.010 0.000 0.220 51 A C 2.161 179.557 177.584 -0.313 0.000 1.206 51 A CA 2.464 54.191 52.037 -0.517 0.000 0.647 51 A CB -1.430 17.512 19.000 -0.096 0.000 0.828 51 A HN 0.604 nan 8.150 nan 0.000 0.455 52 L N -1.095 120.017 121.223 -0.185 0.000 2.093 52 L HA -0.117 4.229 4.340 0.010 0.000 0.208 52 L C 2.480 179.242 176.870 -0.180 0.000 1.085 52 L CA 1.061 55.827 54.840 -0.125 0.000 0.755 52 L CB -0.421 41.644 42.059 0.009 0.000 0.904 52 L HN 0.375 nan 8.230 nan 0.000 0.435 53 I N -1.000 119.448 120.570 -0.203 0.000 2.226 53 I HA -0.265 3.911 4.170 0.010 0.000 0.245 53 I C 2.355 178.326 176.117 -0.242 0.000 1.100 53 I CA 1.077 62.267 61.300 -0.182 0.000 1.374 53 I CB -0.182 37.716 38.000 -0.169 0.000 1.057 53 I HN -0.004 nan 8.210 nan 0.000 0.413 54 V N 0.643 120.345 119.914 -0.353 0.000 2.379 54 V HA -0.224 3.902 4.120 0.010 0.000 0.245 54 V C 2.597 178.301 176.094 -0.650 0.000 1.044 54 V CA 1.881 63.914 62.300 -0.444 0.000 1.036 54 V CB -0.901 30.634 31.823 -0.480 0.000 0.664 54 V HN 0.477 nan 8.190 nan 0.000 0.453 55 A N -0.409 122.052 122.820 -0.597 0.000 1.930 55 A HA -0.080 4.246 4.320 0.010 0.000 0.217 55 A C 2.198 179.561 177.584 -0.369 0.000 1.175 55 A CA 1.460 53.173 52.037 -0.540 0.000 0.627 55 A CB -0.447 18.395 19.000 -0.263 0.000 0.815 55 A HN 0.482 nan 8.150 nan 0.000 0.443 56 L N -0.684 120.359 121.223 -0.300 0.000 2.056 56 L HA -0.150 4.196 4.340 0.010 0.000 0.207 56 L C 2.425 179.177 176.870 -0.196 0.000 1.078 56 L CA 1.382 56.067 54.840 -0.259 0.000 0.749 56 L CB -0.433 41.527 42.059 -0.166 0.000 0.901 56 L HN 0.433 nan 8.230 nan 0.000 0.433 57 E N -0.023 120.074 120.200 -0.173 0.000 2.338 57 E HA -0.137 4.219 4.350 0.010 0.000 0.197 57 E C 2.125 178.667 176.600 -0.098 0.000 1.007 57 E CA 0.681 57.020 56.400 -0.102 0.000 0.849 57 E CB -0.040 29.604 29.700 -0.094 0.000 0.774 57 E HN 0.475 nan 8.360 nan 0.000 0.506 58 A N 0.986 123.707 122.820 -0.164 0.000 2.121 58 A HA -0.062 4.264 4.320 0.010 0.000 0.218 58 A C 1.112 178.633 177.584 -0.105 0.000 1.154 58 A CA 0.457 52.457 52.037 -0.062 0.000 0.679 58 A CB -0.278 18.742 19.000 0.033 0.000 0.795 58 A HN 0.102 nan 8.150 nan 0.000 0.458 59 L N 0.336 121.420 121.223 -0.232 0.000 2.313 59 L HA 0.187 4.533 4.340 0.010 0.000 0.282 59 L C 0.685 177.556 176.870 0.002 0.000 1.092 59 L CA -0.495 54.153 54.840 -0.320 0.000 0.831 59 L CB 0.849 42.656 42.059 -0.420 0.000 1.159 59 L HN 0.059 nan 8.230 nan 0.000 0.442 60 K N 3.306 123.790 120.400 0.140 0.000 2.397 60 K HA 0.168 4.494 4.320 0.010 0.000 0.202 60 K C 0.042 176.690 176.600 0.079 0.000 1.022 60 K CA 0.144 56.504 56.287 0.121 0.000 1.141 60 K CB 0.394 32.981 32.500 0.145 0.000 0.857 60 K HN 0.672 nan 8.250 nan 0.000 0.514 61 E N -0.921 119.344 120.200 0.108 0.000 2.437 61 E HA 0.166 4.522 4.350 0.010 0.000 0.280 61 E C -1.065 175.578 176.600 0.072 0.000 1.044 61 E CA -0.744 55.647 56.400 -0.016 0.000 0.826 61 E CB 0.420 30.132 29.700 0.020 0.000 1.358 61 E HN 0.094 nan 8.360 nan 0.000 0.459 62 H N -0.741 118.368 119.070 0.065 0.000 3.034 62 H HA 0.277 4.844 4.556 0.018 0.000 0.324 62 H C -0.349 175.096 175.328 0.196 0.000 1.015 62 H CA 0.342 56.408 56.048 0.031 0.000 1.429 62 H CB 0.453 30.196 29.762 -0.033 0.000 1.429 62 H HN 0.370 nan 8.280 nan 0.000 0.585 63 C N 2.347 121.969 119.300 0.536 0.000 3.171 63 C HA 0.245 4.711 4.460 0.010 0.000 0.308 63 C C -0.432 174.660 174.990 0.169 0.000 1.334 63 C CA -0.938 58.252 59.018 0.287 0.000 1.473 63 C CB 1.996 29.805 27.740 0.114 0.000 1.866 63 C HN 0.793 nan 8.230 nan 0.000 0.465 64 E N 0.946 121.179 120.200 0.056 0.000 2.109 64 E HA 0.571 4.927 4.350 0.010 0.000 0.278 64 E C -1.203 175.343 176.600 -0.090 0.000 0.954 64 E CA -0.217 56.175 56.400 -0.013 0.000 0.779 64 E CB 1.343 31.035 29.700 -0.013 0.000 1.093 64 E HN 0.367 nan 8.360 nan 0.000 0.401 65 V N 4.315 124.132 119.914 -0.160 0.000 2.656 65 V HA 0.421 4.547 4.120 0.010 0.000 0.307 65 V C -0.420 175.480 176.094 -0.323 0.000 1.051 65 V CA -0.885 61.256 62.300 -0.265 0.000 0.893 65 V CB 1.921 33.527 31.823 -0.363 0.000 0.999 65 V HN 0.655 nan 8.190 nan 0.000 0.426 66 I N 5.283 125.643 120.570 -0.350 0.000 2.355 66 I HA 0.537 4.713 4.170 0.010 0.000 0.288 66 I C -1.143 174.654 176.117 -0.533 0.000 0.999 66 I CA -0.520 60.531 61.300 -0.416 0.000 1.163 66 I CB 0.975 38.783 38.000 -0.319 0.000 1.316 66 I HN 0.540 nan 8.210 nan 0.000 0.454 67 L N 7.037 127.873 121.223 -0.644 0.000 2.265 67 L HA 0.431 4.777 4.340 0.010 0.000 0.289 67 L C -0.006 176.600 176.870 -0.439 0.000 1.033 67 L CA -0.295 54.167 54.840 -0.630 0.000 0.814 67 L CB 1.538 42.996 42.059 -1.002 0.000 1.203 67 L HN 0.537 nan 8.230 nan 0.000 0.423 68 S N 2.389 117.865 115.700 -0.373 0.000 2.474 68 S HA 0.652 5.128 4.470 0.010 0.000 0.321 68 S C -0.523 174.108 174.600 0.052 0.000 1.080 68 S CA -0.300 57.791 58.200 -0.182 0.000 1.106 68 S CB 1.107 64.175 63.200 -0.219 0.000 0.984 68 S HN 0.658 nan 8.310 nan 0.000 0.464 69 T N 2.187 116.838 114.554 0.162 0.000 2.932 69 T HA 0.372 4.729 4.350 0.010 0.000 0.318 69 T C -0.720 174.174 174.700 0.324 0.000 1.265 69 T CA -0.619 61.641 62.100 0.268 0.000 1.036 69 T CB 1.425 70.501 68.868 0.346 0.000 1.209 69 T HN 0.691 nan 8.240 nan 0.000 0.484 70 D N 1.691 122.247 120.400 0.260 0.000 2.368 70 D HA 0.149 4.795 4.640 0.010 0.000 0.218 70 D C 0.553 176.970 176.300 0.195 0.000 1.112 70 D CA -0.211 53.927 54.000 0.230 0.000 0.834 70 D CB 0.168 41.077 40.800 0.182 0.000 0.953 70 D HN 0.283 nan 8.370 nan 0.000 0.505 71 S N 0.545 116.375 115.700 0.216 0.000 2.488 71 S HA 0.000 4.476 4.470 0.010 0.000 0.278 71 S C 1.059 175.699 174.600 0.068 0.000 1.259 71 S CA -0.384 57.916 58.200 0.167 0.000 1.061 71 S CB 1.210 64.535 63.200 0.209 0.000 0.910 71 S HN 0.327 nan 8.310 nan 0.000 0.491 72 Q N 4.513 124.338 119.800 0.042 0.000 2.172 72 Q HA -0.146 4.200 4.340 0.010 0.000 0.200 72 Q C 1.363 177.304 176.000 -0.099 0.000 0.964 72 Q CA 1.324 57.083 55.803 -0.073 0.000 0.855 72 Q CB -0.254 28.477 28.738 -0.012 0.000 0.918 72 Q HN 0.986 nan 8.270 nan 0.000 0.444 73 Y N 0.520 120.795 120.300 -0.041 0.000 2.114 73 Y HA -0.237 4.319 4.550 0.009 0.000 0.284 73 Y C 2.002 177.911 175.900 0.016 0.000 1.143 73 Y CA 1.828 59.962 58.100 0.057 0.000 1.135 73 Y CB -0.395 38.191 38.460 0.210 0.000 0.980 73 Y HN -0.044 nan 8.280 nan 0.000 0.499 74 V N 1.271 121.230 119.914 0.076 0.000 2.332 74 V HA -0.321 3.805 4.120 0.010 0.000 0.248 74 V C 2.549 178.412 176.094 -0.385 0.000 1.055 74 V CA 2.324 64.634 62.300 0.016 0.000 1.038 74 V CB -0.818 31.099 31.823 0.156 0.000 0.651 74 V HN 0.397 nan 8.190 nan 0.000 0.450 75 R N -0.254 119.817 120.500 -0.716 0.000 2.081 75 R HA -0.189 4.157 4.340 0.010 0.000 0.235 75 R C 2.395 178.025 176.300 -1.117 0.000 1.131 75 R CA 1.788 57.010 56.100 -1.464 0.000 0.960 75 R CB -0.223 29.162 30.300 -1.525 0.000 0.856 75 R HN 0.581 nan 8.270 nan 0.000 0.436 76 Q N -0.654 118.545 119.800 -1.003 0.000 2.050 76 Q HA -0.116 4.230 4.340 0.010 0.000 0.202 76 Q C 2.113 177.031 176.000 -1.804 0.000 0.980 76 Q CA 1.574 56.579 55.803 -1.330 0.000 0.840 76 Q CB -0.279 27.593 28.738 -1.443 0.000 0.898 76 Q HN 0.579 nan 8.270 nan 0.000 0.424 77 G N 1.264 109.060 108.800 -1.674 0.000 2.459 77 G HA2 -0.246 3.720 3.960 0.010 0.000 0.217 77 G HA3 -0.246 3.720 3.960 0.010 0.000 0.217 77 G C 1.384 175.751 174.900 -0.888 0.000 1.183 77 G CA 0.710 45.032 45.100 -1.296 0.000 0.776 77 G HN 0.161 nan 8.290 nan 0.000 0.552 78 I N 1.861 122.070 120.570 -0.602 0.000 2.163 78 I HA -0.113 4.063 4.170 0.010 0.000 0.240 78 I C 3.114 178.984 176.117 -0.413 0.000 1.081 78 I CA 2.064 63.127 61.300 -0.395 0.000 1.353 78 I CB -1.464 36.260 38.000 -0.461 0.000 1.054 78 I HN 0.387 nan 8.210 nan 0.000 0.407 79 T N -2.465 111.766 114.554 -0.539 0.000 3.067 79 T HA 0.005 4.361 4.350 0.010 0.000 0.261 79 T C 1.548 175.995 174.700 -0.421 0.000 1.110 79 T CA 0.654 62.506 62.100 -0.412 0.000 1.113 79 T CB 0.167 68.780 68.868 -0.425 0.000 0.917 79 T HN 0.409 nan 8.240 nan 0.000 0.499 80 Q N -1.782 117.662 119.800 -0.592 0.000 2.384 80 Q HA 0.240 4.586 4.340 0.010 0.000 0.264 80 Q C 1.299 177.056 176.000 -0.406 0.000 0.825 80 Q CA -0.237 55.274 55.803 -0.486 0.000 0.984 80 Q CB 0.479 28.896 28.738 -0.534 0.000 1.183 80 Q HN 0.442 nan 8.270 nan 0.000 0.537 81 W N 0.609 121.429 121.300 -0.800 0.000 2.726 81 W HA 0.275 4.940 4.660 0.009 0.000 0.285 81 W C 1.840 177.570 176.519 -1.314 0.000 1.110 81 W CA -0.133 56.389 57.345 -1.372 0.000 1.579 81 W CB -0.795 27.342 29.460 -2.205 0.000 1.118 81 W HN -0.008 nan 8.180 nan 0.000 0.556 82 I N 0.399 120.521 120.570 -0.746 0.000 2.151 82 I HA -0.393 3.783 4.170 0.010 0.000 0.243 82 I C 2.517 178.431 176.117 -0.338 0.000 1.080 82 I CA 2.179 63.216 61.300 -0.438 0.000 1.339 82 I CB -0.634 37.266 38.000 -0.167 0.000 1.039 82 I HN 0.028 nan 8.210 nan 0.000 0.409 83 H N 1.361 120.245 119.070 -0.310 0.000 2.352 83 H HA -0.173 4.389 4.556 0.010 0.000 0.299 83 H C 2.036 177.226 175.328 -0.230 0.000 1.097 83 H CA 2.030 57.945 56.048 -0.222 0.000 1.311 83 H CB 0.014 29.675 29.762 -0.169 0.000 1.377 83 H HN 0.261 nan 8.280 nan 0.000 0.504 84 N N -0.760 117.800 118.700 -0.233 0.000 2.354 84 N HA -0.133 4.613 4.740 0.010 0.000 0.179 84 N C 1.490 176.896 175.510 -0.174 0.000 1.021 84 N CA 0.668 53.595 53.050 -0.205 0.000 0.887 84 N CB -0.165 38.229 38.487 -0.154 0.000 0.974 84 N HN 0.439 nan 8.380 nan 0.000 0.437 85 W N 2.386 123.448 121.300 -0.397 0.000 2.354 85 W HA 0.012 4.678 4.660 0.009 0.000 0.315 85 W C 2.201 178.245 176.519 -0.791 0.000 1.206 85 W CA 0.512 57.522 57.345 -0.560 0.000 1.290 85 W CB -0.830 28.204 29.460 -0.708 0.000 1.152 85 W HN 0.062 nan 8.180 nan 0.000 0.489 86 K N 0.258 120.241 120.400 -0.696 0.000 2.044 86 K HA -0.213 4.113 4.320 0.010 0.000 0.210 86 K C 1.917 178.299 176.600 -0.364 0.000 1.049 86 K CA 1.706 57.604 56.287 -0.648 0.000 0.927 86 K CB -0.413 31.824 32.500 -0.439 0.000 0.713 86 K HN 0.101 nan 8.250 nan 0.000 0.443 87 K N 0.400 120.608 120.400 -0.320 0.000 2.211 87 K HA -0.090 4.236 4.320 0.010 0.000 0.203 87 K C 1.565 178.084 176.600 -0.134 0.000 1.050 87 K CA 0.887 57.046 56.287 -0.213 0.000 0.945 87 K CB 0.081 32.452 32.500 -0.216 0.000 0.732 87 K HN 0.135 nan 8.250 nan 0.000 0.451 88 R N -0.237 120.185 120.500 -0.130 0.000 2.427 88 R HA 0.093 4.439 4.340 0.010 0.000 0.262 88 R C 0.452 176.721 176.300 -0.053 0.000 0.943 88 R CA 0.292 56.351 56.100 -0.069 0.000 1.081 88 R CB 0.733 31.012 30.300 -0.035 0.000 1.166 88 R HN 0.189 nan 8.270 nan 0.000 0.534 89 G N 1.310 110.063 108.800 -0.078 0.000 2.295 89 G HA2 -0.264 3.702 3.960 0.010 0.000 0.287 89 G HA3 -0.264 3.702 3.960 0.010 0.000 0.287 89 G C -0.333 174.652 174.900 0.142 0.000 1.055 89 G CA 0.186 45.307 45.100 0.035 0.000 0.922 89 G HN 0.588 nan 8.290 nan 0.000 0.503 90 W N -2.317 118.961 121.300 -0.038 0.000 4.949 90 W HA -0.183 4.484 4.660 0.011 0.000 0.380 90 W C 0.772 177.145 176.519 -0.243 0.000 1.446 90 W CA 1.085 58.339 57.345 -0.151 0.000 0.869 90 W CB -1.599 27.784 29.460 -0.127 0.000 2.591 90 W HN 0.566 nan 8.180 nan 0.000 1.398 91 K N -0.413 119.957 120.400 -0.050 0.000 2.318 91 K HA 0.590 4.916 4.320 0.010 0.000 0.249 91 K C 0.846 177.397 176.600 -0.082 0.000 0.942 91 K CA -0.411 55.827 56.287 -0.081 0.000 0.808 91 K CB 1.742 34.223 32.500 -0.030 0.000 1.189 91 K HN -0.062 nan 8.250 nan 0.000 0.428 92 T N -1.490 113.009 114.554 -0.091 0.000 2.689 92 T HA 0.174 4.530 4.350 0.010 0.000 0.308 92 T C 1.413 176.106 174.700 -0.012 0.000 1.021 92 T CA -0.145 61.941 62.100 -0.023 0.000 0.973 92 T CB 0.688 69.529 68.868 -0.045 0.000 1.113 92 T HN 0.578 nan 8.240 nan 0.000 0.522 93 A N 0.856 123.672 122.820 -0.007 0.000 2.019 93 A HA -0.057 4.269 4.320 0.010 0.000 0.219 93 A C 1.744 179.318 177.584 -0.016 0.000 1.164 93 A CA 1.587 53.617 52.037 -0.010 0.000 0.644 93 A CB -1.083 17.910 19.000 -0.011 0.000 0.805 93 A HN 0.941 nan 8.150 nan 0.000 0.449 94 D N -1.877 118.510 120.400 -0.021 0.000 2.324 94 D HA 0.035 4.681 4.640 0.010 0.000 0.235 94 D C 0.355 176.640 176.300 -0.024 0.000 1.095 94 D CA 0.180 54.166 54.000 -0.022 0.000 0.871 94 D CB -0.045 40.741 40.800 -0.024 0.000 0.906 94 D HN 0.148 nan 8.370 nan 0.000 0.522 95 K N -0.810 119.576 120.400 -0.025 0.000 3.341 95 K HA -0.187 4.139 4.320 0.010 0.000 0.305 95 K C -0.378 176.204 176.600 -0.031 0.000 1.270 95 K CA 0.595 56.867 56.287 -0.024 0.000 0.897 95 K CB -1.941 30.548 32.500 -0.018 0.000 1.264 95 K HN 0.425 nan 8.250 nan 0.000 0.468 96 K N 0.711 121.086 120.400 -0.042 0.000 2.098 96 K HA 0.323 4.649 4.320 0.010 0.000 0.261 96 K C -2.429 174.127 176.600 -0.073 0.000 0.987 96 K CA -2.046 54.209 56.287 -0.052 0.000 0.916 96 K CB 0.701 33.168 32.500 -0.054 0.000 1.039 96 K HN -0.231 nan 8.250 nan 0.000 0.455 97 P HA -0.115 nan 4.420 nan 0.000 0.265 97 P C -0.643 176.561 177.300 -0.160 0.000 1.187 97 P CA -0.248 62.795 63.100 -0.095 0.000 0.766 97 P CB 0.360 32.011 31.700 -0.081 0.000 0.820 98 V N 1.165 120.919 119.914 -0.267 0.000 2.811 98 V HA 0.169 4.295 4.120 0.010 0.000 0.302 98 V C 0.530 176.463 176.094 -0.268 0.000 1.063 98 V CA -0.601 61.431 62.300 -0.447 0.000 1.088 98 V CB 0.187 31.313 31.823 -1.162 0.000 0.982 98 V HN 0.357 nan 8.190 nan 0.000 0.485 99 K N 3.716 124.007 120.400 -0.181 0.000 2.511 99 K HA -0.034 4.292 4.320 0.010 0.000 0.280 99 K C 0.538 177.214 176.600 0.127 0.000 1.008 99 K CA 0.923 57.201 56.287 -0.015 0.000 1.050 99 K CB -0.171 32.367 32.500 0.064 0.000 0.889 99 K HN 1.034 nan 8.250 nan 0.000 0.484 100 N N 1.187 119.956 118.700 0.116 0.000 2.741 100 N HA -0.221 4.525 4.740 0.010 0.000 0.251 100 N C 0.857 176.480 175.510 0.188 0.000 1.112 100 N CA 0.892 54.044 53.050 0.170 0.000 0.750 100 N CB -1.676 36.989 38.487 0.296 0.000 1.119 100 N HN 0.436 nan 8.380 nan 0.000 0.561 101 V N 1.506 121.452 119.914 0.052 0.000 2.317 101 V HA -0.353 3.773 4.120 0.010 0.000 0.251 101 V C 2.311 178.318 176.094 -0.145 0.000 1.065 101 V CA 2.982 65.238 62.300 -0.073 0.000 1.049 101 V CB -0.202 31.527 31.823 -0.155 0.000 0.651 101 V HN 0.562 nan 8.190 nan 0.000 0.450 102 D N -0.408 119.929 120.400 -0.104 0.000 2.116 102 D HA -0.256 4.390 4.640 0.010 0.000 0.193 102 D C 2.020 178.256 176.300 -0.106 0.000 0.998 102 D CA 2.328 56.259 54.000 -0.115 0.000 0.836 102 D CB -0.734 40.018 40.800 -0.079 0.000 0.951 102 D HN 0.521 nan 8.370 nan 0.000 0.449 103 L N -1.628 119.549 121.223 -0.078 0.000 2.131 103 L HA 0.032 4.378 4.340 0.010 0.000 0.206 103 L C 2.756 179.568 176.870 -0.097 0.000 1.087 103 L CA 0.559 55.327 54.840 -0.120 0.000 0.767 103 L CB -0.526 41.428 42.059 -0.176 0.000 0.917 103 L HN 0.053 nan 8.230 nan 0.000 0.441 104 W N 0.813 122.113 121.300 -0.000 0.000 2.358 104 W HA -0.195 4.471 4.660 0.011 0.000 0.303 104 W C 2.790 179.245 176.519 -0.107 0.000 1.208 104 W CA 0.850 58.244 57.345 0.082 0.000 1.274 104 W CB -0.131 29.495 29.460 0.276 0.000 1.138 104 W HN 0.162 nan 8.180 nan 0.000 0.515 105 Q N -0.195 119.463 119.800 -0.237 0.000 2.079 105 Q HA -0.206 4.140 4.340 0.010 0.000 0.200 105 Q C 2.244 178.182 176.000 -0.104 0.000 0.974 105 Q CA 1.351 56.905 55.803 -0.415 0.000 0.840 105 Q CB -0.411 27.952 28.738 -0.624 0.000 0.898 105 Q HN 0.319 nan 8.270 nan 0.000 0.430 106 R N 0.503 120.957 120.500 -0.077 0.000 2.075 106 R HA -0.153 4.193 4.340 0.010 0.000 0.232 106 R C 2.251 178.562 176.300 0.018 0.000 1.126 106 R CA 0.857 56.935 56.100 -0.036 0.000 0.963 106 R CB -0.167 30.098 30.300 -0.059 0.000 0.858 106 R HN 0.192 nan 8.270 nan 0.000 0.435 107 L N 1.351 122.603 121.223 0.049 0.000 2.017 107 L HA -0.169 4.177 4.340 0.010 0.000 0.208 107 L C 1.716 178.713 176.870 0.211 0.000 1.073 107 L CA 2.354 57.261 54.840 0.111 0.000 0.745 107 L CB -0.852 41.277 42.059 0.117 0.000 0.894 107 L HN 0.188 nan 8.230 nan 0.000 0.432 108 D N -0.575 120.007 120.400 0.303 0.000 2.116 108 D HA -0.247 4.399 4.640 0.010 0.000 0.193 108 D C 2.109 178.541 176.300 0.220 0.000 0.998 108 D CA 1.701 55.905 54.000 0.341 0.000 0.836 108 D CB -0.113 40.974 40.800 0.478 0.000 0.951 108 D HN 0.488 nan 8.370 nan 0.000 0.449 109 A N 0.301 123.209 122.820 0.146 0.000 1.908 109 A HA -0.020 4.307 4.320 0.010 0.000 0.218 109 A C 2.380 180.018 177.584 0.091 0.000 1.181 109 A CA 2.455 54.551 52.037 0.098 0.000 0.627 109 A CB -1.113 17.917 19.000 0.051 0.000 0.818 109 A HN 0.357 nan 8.150 nan 0.000 0.445 110 A N -0.448 122.429 122.820 0.094 0.000 1.929 110 A HA 0.051 4.377 4.320 0.010 0.000 0.216 110 A C 2.135 179.815 177.584 0.159 0.000 1.176 110 A CA 1.291 53.390 52.037 0.104 0.000 0.628 110 A CB -0.567 18.470 19.000 0.062 0.000 0.816 110 A HN 0.462 nan 8.150 nan 0.000 0.444 111 L N -0.532 120.789 121.223 0.164 0.000 2.079 111 L HA -0.155 4.191 4.340 0.010 0.000 0.210 111 L C 2.506 179.456 176.870 0.133 0.000 1.081 111 L CA 1.067 56.011 54.840 0.173 0.000 0.752 111 L CB -0.590 41.617 42.059 0.247 0.000 0.896 111 L HN 0.501 nan 8.230 nan 0.000 0.433 112 G N -1.565 107.300 108.800 0.108 0.000 2.956 112 G HA2 -0.107 3.859 3.960 0.010 0.000 0.207 112 G HA3 -0.107 3.859 3.960 0.010 0.000 0.207 112 G C 1.352 176.230 174.900 -0.037 0.000 1.162 112 G CA -0.065 45.066 45.100 0.053 0.000 0.796 112 G HN 0.248 nan 8.290 nan 0.000 0.527 113 Q N 0.019 119.754 119.800 -0.109 0.000 2.356 113 Q HA 0.125 4.472 4.340 0.010 0.000 0.205 113 Q C 0.011 175.651 176.000 -0.601 0.000 0.901 113 Q CA 0.467 56.077 55.803 -0.322 0.000 0.938 113 Q CB 0.541 29.026 28.738 -0.422 0.000 1.081 113 Q HN 0.551 nan 8.270 nan 0.000 0.517 114 H N -0.401 118.675 119.070 0.009 0.000 2.928 114 H HA 0.338 4.897 4.556 0.006 0.000 0.371 114 H C -0.510 174.786 175.328 -0.053 0.000 1.186 114 H CA -0.610 55.426 56.048 -0.019 0.000 1.134 114 H CB 1.038 30.770 29.762 -0.051 0.000 1.824 114 H HN -0.054 nan 8.280 nan 0.000 0.554 115 Q N 1.698 121.537 119.800 0.064 0.000 2.307 115 Q HA 0.288 4.634 4.340 0.010 0.000 0.259 115 Q C -0.146 175.830 176.000 -0.040 0.000 0.998 115 Q CA -0.076 55.729 55.803 0.003 0.000 0.923 115 Q CB 0.821 29.555 28.738 -0.007 0.000 1.196 115 Q HN 0.244 nan 8.270 nan 0.000 0.416 116 I N 2.939 123.467 120.570 -0.069 0.000 2.404 116 I HA 0.375 4.551 4.170 0.010 0.000 0.293 116 I C -0.169 175.810 176.117 -0.230 0.000 0.992 116 I CA -0.503 60.676 61.300 -0.202 0.000 1.149 116 I CB 1.587 39.456 38.000 -0.218 0.000 1.315 116 I HN 0.518 nan 8.210 nan 0.000 0.446 117 K N 5.575 125.754 120.400 -0.368 0.000 2.378 117 K HA 0.463 4.789 4.320 0.010 0.000 0.252 117 K C -1.967 174.327 176.600 -0.510 0.000 0.931 117 K CA -0.502 55.603 56.287 -0.304 0.000 0.794 117 K CB 1.763 34.141 32.500 -0.204 0.000 1.181 117 K HN 0.419 nan 8.250 nan 0.000 0.425 118 W N 2.347 123.428 121.300 -0.365 0.000 2.520 118 W HA 0.326 4.994 4.660 0.014 0.000 0.323 118 W C -0.337 175.733 176.519 -0.747 0.000 1.062 118 W CA -0.460 56.466 57.345 -0.699 0.000 1.215 118 W CB 1.629 30.483 29.460 -1.009 0.000 1.340 118 W HN 0.485 nan 8.180 nan 0.000 0.516 119 E N 2.843 122.740 120.200 -0.504 0.000 2.182 119 E HA 0.214 4.570 4.350 0.010 0.000 0.258 119 E C -1.526 174.898 176.600 -0.292 0.000 0.879 119 E CA -0.736 55.446 56.400 -0.363 0.000 0.754 119 E CB 0.637 30.196 29.700 -0.236 0.000 1.162 119 E HN 0.536 nan 8.360 nan 0.000 0.419 120 W N 6.136 127.490 121.300 0.090 0.000 2.318 120 W HA 0.248 4.915 4.660 0.011 0.000 0.362 120 W C 0.383 176.938 176.519 0.059 0.000 0.978 120 W CA -0.986 56.398 57.345 0.065 0.000 1.509 120 W CB 0.494 29.965 29.460 0.018 0.000 1.437 120 W HN 0.221 nan 8.180 nan 0.000 0.361 121 V N 0.351 120.418 119.914 0.255 0.000 2.904 121 V HA 0.461 4.587 4.120 0.010 0.000 0.305 121 V C 0.427 176.634 176.094 0.188 0.000 1.067 121 V CA -1.398 61.014 62.300 0.187 0.000 1.044 121 V CB 0.984 32.901 31.823 0.157 0.000 1.050 121 V HN 0.248 nan 8.190 nan 0.000 0.475 122 K N 2.059 122.544 120.400 0.142 0.000 2.098 122 K HA 0.396 4.722 4.320 0.010 0.000 0.257 122 K C 1.344 178.019 176.600 0.125 0.000 0.999 122 K CA 0.242 56.617 56.287 0.145 0.000 0.924 122 K CB 1.515 34.113 32.500 0.164 0.000 1.028 122 K HN 0.953 nan 8.250 nan 0.000 0.466 123 G N 1.235 110.146 108.800 0.185 0.000 2.408 123 G HA2 -0.239 3.727 3.960 0.010 0.000 0.217 123 G HA3 -0.239 3.727 3.960 0.010 0.000 0.217 123 G C 1.141 176.128 174.900 0.145 0.000 1.150 123 G CA 0.777 45.974 45.100 0.162 0.000 0.776 123 G HN 0.789 nan 8.290 nan 0.000 0.542 124 H N -0.419 118.692 119.070 0.068 0.000 2.551 124 H HA 0.469 5.032 4.556 0.010 0.000 0.266 124 H C 1.289 176.648 175.328 0.051 0.000 0.964 124 H CA 0.666 56.745 56.048 0.052 0.000 1.180 124 H CB -0.006 29.781 29.762 0.042 0.000 1.408 124 H HN 0.248 nan 8.280 nan 0.000 0.563 125 A N 1.291 123.759 122.820 -0.586 0.000 2.855 125 A HA 0.501 4.827 4.320 0.010 0.000 0.301 125 A C 0.925 178.450 177.584 -0.097 0.000 1.076 125 A CA -0.056 51.726 52.037 -0.426 0.000 1.004 125 A CB -0.448 18.218 19.000 -0.556 0.000 1.152 125 A HN 0.502 nan 8.150 nan 0.000 0.531 126 G N -0.664 108.133 108.800 -0.005 0.000 2.528 126 G HA2 0.484 4.450 3.960 0.010 0.000 0.289 126 G HA3 0.484 4.450 3.960 0.010 0.000 0.289 126 G C -0.181 174.804 174.900 0.142 0.000 1.192 126 G CA -0.408 44.785 45.100 0.155 0.000 0.921 126 G HN 0.590 nan 8.290 nan 0.000 0.512 127 H N 0.507 119.575 119.070 -0.003 0.000 2.509 127 H HA 0.117 4.679 4.556 0.010 0.000 0.359 127 H C -1.378 173.891 175.328 -0.098 0.000 1.253 127 H CA -1.613 54.409 56.048 -0.044 0.000 1.373 127 H CB 1.675 31.421 29.762 -0.026 0.000 1.555 127 H HN 0.191 nan 8.280 nan 0.000 0.586 128 P HA -0.169 nan 4.420 nan 0.000 0.217 128 P C 0.833 178.050 177.300 -0.138 0.000 1.148 128 P CA 1.447 64.502 63.100 -0.076 0.000 0.828 128 P CB 0.281 31.932 31.700 -0.083 0.000 0.783 129 E N -0.887 119.134 120.200 -0.298 0.000 2.072 129 E HA -0.128 4.228 4.350 0.010 0.000 0.190 129 E C 1.711 178.157 176.600 -0.257 0.000 0.982 129 E CA 1.116 57.205 56.400 -0.519 0.000 0.803 129 E CB -0.752 27.995 29.700 -1.589 0.000 0.755 129 E HN 0.344 nan 8.360 nan 0.000 0.453 130 N N 0.694 119.325 118.700 -0.114 0.000 2.188 130 N HA -0.128 4.618 4.740 0.010 0.000 0.184 130 N C 1.406 176.949 175.510 0.055 0.000 1.018 130 N CA 1.177 54.266 53.050 0.065 0.000 0.858 130 N CB -0.014 38.560 38.487 0.145 0.000 0.989 130 N HN 0.207 nan 8.380 nan 0.000 0.426 131 E N 0.463 120.677 120.200 0.025 0.000 2.077 131 E HA -0.188 4.168 4.350 0.010 0.000 0.193 131 E C 1.988 178.600 176.600 0.019 0.000 0.989 131 E CA 0.741 57.156 56.400 0.025 0.000 0.800 131 E CB -0.069 29.637 29.700 0.009 0.000 0.746 131 E HN 0.316 nan 8.360 nan 0.000 0.452 132 R N 0.618 121.115 120.500 -0.005 0.000 2.092 132 R HA -0.106 4.240 4.340 0.010 0.000 0.231 132 R C 2.240 178.559 176.300 0.032 0.000 1.119 132 R CA 1.379 57.479 56.100 0.001 0.000 0.970 132 R CB -0.297 29.988 30.300 -0.026 0.000 0.864 132 R HN 0.178 nan 8.270 nan 0.000 0.440 133 C N 0.743 120.076 119.300 0.055 0.000 2.429 133 C HA -0.097 4.369 4.460 0.010 0.000 0.277 133 C C 2.277 177.325 174.990 0.097 0.000 1.262 133 C CA 1.124 60.203 59.018 0.103 0.000 1.733 133 C CB -0.891 26.938 27.740 0.148 0.000 2.010 133 C HN 0.658 nan 8.230 nan 0.000 0.483 134 D N 0.639 121.088 120.400 0.082 0.000 2.144 134 D HA -0.153 4.493 4.640 0.010 0.000 0.199 134 D C 2.012 178.345 176.300 0.056 0.000 0.984 134 D CA 1.521 55.566 54.000 0.075 0.000 0.834 134 D CB -0.246 40.596 40.800 0.070 0.000 0.955 134 D HN 0.568 nan 8.370 nan 0.000 0.465 135 E N -0.508 119.717 120.200 0.043 0.000 2.047 135 E HA -0.092 4.264 4.350 0.010 0.000 0.191 135 E C 2.379 178.993 176.600 0.024 0.000 0.987 135 E CA 0.595 57.011 56.400 0.028 0.000 0.799 135 E CB -0.061 29.649 29.700 0.017 0.000 0.752 135 E HN 0.344 nan 8.360 nan 0.000 0.449 136 L N 0.661 121.902 121.223 0.030 0.000 2.012 136 L HA -0.216 4.130 4.340 0.010 0.000 0.210 136 L C 2.582 179.460 176.870 0.013 0.000 1.073 136 L CA 1.202 56.053 54.840 0.019 0.000 0.748 136 L CB -0.473 41.608 42.059 0.037 0.000 0.891 136 L HN 0.147 nan 8.230 nan 0.000 0.431 137 A N 0.032 122.880 122.820 0.046 0.000 1.877 137 A HA -0.210 4.116 4.320 0.010 0.000 0.216 137 A C 2.400 180.005 177.584 0.035 0.000 1.186 137 A CA 1.628 53.699 52.037 0.056 0.000 0.620 137 A CB -0.490 18.572 19.000 0.103 0.000 0.822 137 A HN 0.332 nan 8.150 nan 0.000 0.443 138 R N -0.716 119.804 120.500 0.033 0.000 2.115 138 R HA -0.003 4.343 4.340 0.010 0.000 0.230 138 R C 2.420 178.725 176.300 0.009 0.000 1.111 138 R CA 1.031 57.145 56.100 0.024 0.000 0.976 138 R CB -0.384 29.931 30.300 0.025 0.000 0.870 138 R HN 0.517 nan 8.270 nan 0.000 0.445 139 A N 1.202 124.023 122.820 0.002 0.000 1.930 139 A HA -0.033 4.293 4.320 0.010 0.000 0.217 139 A C 2.330 179.900 177.584 -0.024 0.000 1.175 139 A CA 1.462 53.493 52.037 -0.010 0.000 0.627 139 A CB -0.426 18.566 19.000 -0.013 0.000 0.815 139 A HN 0.363 nan 8.150 nan 0.000 0.443 140 A N -0.011 122.789 122.820 -0.034 0.000 1.898 140 A HA 0.205 4.531 4.320 0.010 0.000 0.216 140 A C 2.466 180.033 177.584 -0.029 0.000 1.181 140 A CA 1.831 53.833 52.037 -0.058 0.000 0.620 140 A CB -0.986 17.950 19.000 -0.107 0.000 0.819 140 A HN 1.059 nan 8.150 nan 0.000 0.442 141 A N -1.133 121.687 122.820 -0.001 0.000 2.024 141 A HA -0.137 4.190 4.320 0.010 0.000 0.220 141 A C 2.073 179.657 177.584 -0.000 0.000 1.164 141 A CA 1.904 53.949 52.037 0.014 0.000 0.643 141 A CB -0.439 18.575 19.000 0.022 0.000 0.806 141 A HN 0.422 nan 8.150 nan 0.000 0.451 142 M N -0.948 118.647 119.600 -0.008 0.000 2.419 142 M HA 0.031 4.517 4.480 0.010 0.000 0.264 142 M C 0.892 177.181 176.300 -0.018 0.000 1.082 142 M CA 0.800 56.094 55.300 -0.010 0.000 1.119 142 M CB -0.928 31.667 32.600 -0.010 0.000 1.398 142 M HN 0.613 nan 8.290 nan 0.000 0.453 143 N N 1.250 119.933 118.700 -0.028 0.000 2.733 143 N HA 0.190 4.936 4.740 0.010 0.000 0.271 143 N C -2.750 172.727 175.510 -0.054 0.000 1.720 143 N CA -1.114 51.913 53.050 -0.037 0.000 0.803 143 N CB 1.578 40.041 38.487 -0.040 0.000 1.208 143 N HN -0.061 nan 8.380 nan 0.000 0.498 144 P HA 0.153 nan 4.420 nan 0.000 0.280 144 P C 0.289 177.535 177.300 -0.090 0.000 1.244 144 P CA 0.102 63.160 63.100 -0.070 0.000 0.784 144 P CB 1.715 33.397 31.700 -0.030 0.000 0.913 145 T N -0.775 113.690 114.554 -0.148 0.000 3.130 145 T HA 0.291 4.647 4.350 0.010 0.000 0.288 145 T C 0.203 174.802 174.700 -0.167 0.000 0.936 145 T CA -0.064 61.956 62.100 -0.132 0.000 0.897 145 T CB -0.161 68.636 68.868 -0.119 0.000 1.178 145 T HN 0.083 nan 8.240 nan 0.000 0.543 146 L N 1.377 122.431 121.223 -0.280 0.000 2.303 146 L HA 0.784 5.130 4.340 0.010 0.000 0.266 146 L C -0.371 176.437 176.870 -0.102 0.000 1.011 146 L CA -1.045 53.619 54.840 -0.294 0.000 0.818 146 L CB 1.741 43.393 42.059 -0.679 0.000 1.326 146 L HN 0.146 nan 8.230 nan 0.000 0.435 147 E N 0.136 120.362 120.200 0.043 0.000 2.156 147 E HA 0.191 4.547 4.350 0.010 0.000 0.279 147 E C -1.058 175.738 176.600 0.328 0.000 0.965 147 E CA -0.407 56.089 56.400 0.159 0.000 0.789 147 E CB 0.998 30.757 29.700 0.097 0.000 1.098 147 E HN 0.459 nan 8.360 nan 0.000 0.397 148 D N 3.666 124.273 120.400 0.346 0.000 2.470 148 D HA 0.008 4.654 4.640 0.010 0.000 0.226 148 D C 0.513 176.904 176.300 0.153 0.000 1.196 148 D CA 0.178 54.300 54.000 0.202 0.000 0.979 148 D CB 0.439 41.258 40.800 0.031 0.000 1.059 148 D HN 0.524 nan 8.370 nan 0.000 0.515 149 T N 0.969 115.601 114.554 0.130 0.000 3.055 149 T HA 0.023 4.379 4.350 0.010 0.000 0.265 149 T C 1.635 176.377 174.700 0.070 0.000 1.111 149 T CA 1.134 63.291 62.100 0.096 0.000 1.118 149 T CB -0.036 68.876 68.868 0.074 0.000 0.909 149 T HN 0.385 nan 8.240 nan 0.000 0.501 150 G N -0.449 108.386 108.800 0.060 0.000 2.985 150 G HA2 0.099 4.065 3.960 0.010 0.000 0.209 150 G HA3 0.099 4.065 3.960 0.010 0.000 0.209 150 G C 0.156 175.069 174.900 0.022 0.000 1.165 150 G CA -0.344 44.768 45.100 0.021 0.000 0.776 150 G HN 0.636 nan 8.290 nan 0.000 0.541 151 Y N 1.579 121.865 120.300 -0.023 0.000 2.335 151 Y HA 0.508 5.064 4.550 0.009 0.000 0.331 151 Y C 0.011 175.902 175.900 -0.015 0.000 1.094 151 Y CA -0.608 57.477 58.100 -0.025 0.000 1.253 151 Y CB 0.697 39.142 38.460 -0.024 0.000 1.203 151 Y HN 0.100 nan 8.280 nan 0.000 0.508 152 Q N 4.093 123.286 119.800 -1.011 0.000 2.356 152 Q HA 0.356 4.702 4.340 0.010 0.000 0.270 152 Q C 0.140 175.576 176.000 -0.940 0.000 1.058 152 Q CA -0.856 54.489 55.803 -0.762 0.000 0.802 152 Q CB 2.411 30.941 28.738 -0.345 0.000 1.303 152 Q HN 0.716 nan 8.270 nan 0.000 0.444 153 V N 0.211 119.805 119.914 -0.532 0.000 2.871 153 V HA -0.085 4.041 4.120 0.010 0.000 0.256 153 V C 0.370 176.381 176.094 -0.138 0.000 1.082 153 V CA 1.109 63.272 62.300 -0.228 0.000 1.105 153 V CB -0.233 31.572 31.823 -0.029 0.000 0.713 153 V HN 0.705 nan 8.190 nan 0.000 0.473 154 E N 0.723 120.833 120.200 -0.151 0.000 2.191 154 E HA 0.507 4.863 4.350 0.010 0.000 0.263 154 E C -0.615 175.923 176.600 -0.104 0.000 0.881 154 E CA -0.454 55.889 56.400 -0.095 0.000 0.757 154 E CB 2.101 31.761 29.700 -0.068 0.000 1.147 154 E HN 0.108 nan 8.360 nan 0.000 0.414 155 V N 0.000 119.865 119.914 -0.082 0.000 2.409 155 V HA 0.000 4.126 4.120 0.010 0.000 0.244 155 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 155 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556