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 2rn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 5.008 126.234 121.223 0.006 0.000 2.380 2 L HA 0.314 4.628 4.340 -0.044 0.000 0.273 2 L C 0.837 177.712 176.870 0.008 0.000 1.138 2 L CA -0.424 54.420 54.840 0.007 0.000 0.832 2 L CB 0.881 42.949 42.059 0.015 0.000 1.124 2 L HN 0.762 nan 8.230 nan 0.000 0.454 3 K N 1.973 122.374 120.400 0.002 0.000 2.426 3 K HA 0.089 4.383 4.320 -0.044 0.000 0.193 3 K C 0.042 176.643 176.600 0.001 0.000 1.028 3 K CA 0.431 56.719 56.287 0.003 0.000 1.047 3 K CB 0.210 32.709 32.500 -0.002 0.000 0.821 3 K HN 0.507 nan 8.250 nan 0.000 0.513 4 Q N -0.173 119.622 119.800 -0.009 0.000 2.375 4 Q HA 0.312 4.626 4.340 -0.044 0.000 0.271 4 Q C -1.275 174.707 176.000 -0.029 0.000 1.074 4 Q CA -0.471 55.314 55.803 -0.030 0.000 0.808 4 Q CB 2.673 31.377 28.738 -0.057 0.000 1.327 4 Q HN -0.196 nan 8.270 nan 0.000 0.441 5 V N 3.434 123.322 119.914 -0.042 0.000 2.572 5 V HA 0.107 4.201 4.120 -0.044 0.000 0.291 5 V C -0.366 175.651 176.094 -0.128 0.000 1.039 5 V CA 0.319 62.591 62.300 -0.046 0.000 1.055 5 V CB 1.035 32.801 31.823 -0.095 0.000 0.969 5 V HN 0.737 nan 8.190 nan 0.000 0.482 6 E N 5.523 125.666 120.200 -0.096 0.000 2.171 6 E HA 0.618 4.941 4.350 -0.044 0.000 0.271 6 E C -1.033 175.427 176.600 -0.233 0.000 0.916 6 E CA -0.477 55.792 56.400 -0.219 0.000 0.774 6 E CB 2.362 31.998 29.700 -0.107 0.000 1.128 6 E HN 0.514 nan 8.360 nan 0.000 0.403 7 I N 3.047 123.332 120.570 -0.474 0.000 2.545 7 I HA 0.444 4.587 4.170 -0.044 0.000 0.292 7 I C -1.061 174.729 176.117 -0.545 0.000 1.040 7 I CA -0.796 60.317 61.300 -0.312 0.000 1.068 7 I CB 1.221 39.073 38.000 -0.247 0.000 1.251 7 I HN 0.418 nan 8.210 nan 0.000 0.424 8 F N 2.644 122.616 119.950 0.037 0.000 2.556 8 F HA 0.616 5.115 4.527 -0.047 0.000 0.314 8 F C 0.095 175.958 175.800 0.104 0.000 1.106 8 F CA -0.613 57.432 58.000 0.076 0.000 0.911 8 F CB 2.491 41.542 39.000 0.086 0.000 1.190 8 F HN 0.351 nan 8.300 nan 0.000 0.448 9 T N -1.108 113.607 114.554 0.268 0.000 2.903 9 T HA 0.729 5.053 4.350 -0.044 0.000 0.299 9 T C -1.778 173.053 174.700 0.219 0.000 1.093 9 T CA -0.677 61.558 62.100 0.224 0.000 1.002 9 T CB 2.684 71.651 68.868 0.164 0.000 1.127 9 T HN 0.493 nan 8.240 nan 0.000 0.488 10 D N -0.795 119.731 120.400 0.209 0.000 2.655 10 D HA 0.672 5.286 4.640 -0.044 0.000 0.229 10 D C -0.785 175.628 176.300 0.189 0.000 1.229 10 D CA -0.087 54.022 54.000 0.181 0.000 0.807 10 D CB 2.234 43.129 40.800 0.159 0.000 1.514 10 D HN 1.071 nan 8.370 nan 0.000 0.444 11 G N -0.077 108.815 108.800 0.153 0.000 2.612 11 G HA2 0.585 4.519 3.960 -0.044 0.000 0.298 11 G HA3 0.585 4.519 3.960 -0.044 0.000 0.298 11 G C -1.381 173.579 174.900 0.101 0.000 1.336 11 G CA -0.441 44.747 45.100 0.146 0.000 0.953 11 G HN 0.302 nan 8.290 nan 0.000 0.482 12 S N -1.264 114.489 115.700 0.089 0.000 2.556 12 S HA 0.719 5.162 4.470 -0.044 0.000 0.271 12 S C -1.490 173.133 174.600 0.039 0.000 1.135 12 S CA -0.515 57.719 58.200 0.057 0.000 0.858 12 S CB 1.677 64.909 63.200 0.053 0.000 1.114 12 S HN 1.240 nan 8.310 nan 0.000 0.468 13 C N 4.082 123.393 119.300 0.018 0.000 2.891 13 C HA 0.524 4.958 4.460 -0.044 0.000 0.342 13 C C 0.585 175.573 174.990 -0.003 0.000 1.126 13 C CA -0.568 58.450 59.018 -0.000 0.000 1.322 13 C CB 0.437 28.162 27.740 -0.025 0.000 1.763 13 C HN 0.991 nan 8.230 nan 0.000 0.491 14 L N 3.770 124.989 121.223 -0.007 0.000 2.591 14 L HA 0.387 4.700 4.340 -0.044 0.000 0.228 14 L C 1.258 178.121 176.870 -0.012 0.000 1.133 14 L CA 0.947 55.784 54.840 -0.006 0.000 0.880 14 L CB -0.329 41.728 42.059 -0.003 0.000 1.033 14 L HN 0.879 nan 8.230 nan 0.000 0.450 15 G N -1.081 107.704 108.800 -0.024 0.000 2.682 15 G HA2 0.257 4.191 3.960 -0.044 0.000 0.303 15 G HA3 0.257 4.191 3.960 -0.044 0.000 0.303 15 G C -1.672 173.206 174.900 -0.037 0.000 1.341 15 G CA -0.432 44.653 45.100 -0.024 0.000 0.784 15 G HN -0.108 nan 8.290 nan 0.000 0.497 16 N N 1.290 119.974 118.700 -0.027 0.000 2.750 16 N HA 0.441 5.155 4.740 -0.044 0.000 0.253 16 N C -2.228 173.282 175.510 -0.000 0.000 1.408 16 N CA -1.022 52.014 53.050 -0.022 0.000 0.780 16 N CB 1.134 39.622 38.487 0.001 0.000 1.191 16 N HN 0.537 nan 8.380 nan 0.000 0.511 17 P HA 0.760 nan 4.420 nan 0.000 0.281 17 P C -0.209 177.021 177.300 -0.116 0.000 1.264 17 P CA -0.439 62.562 63.100 -0.164 0.000 0.824 17 P CB 1.975 33.428 31.700 -0.412 0.000 1.092 18 G N -0.183 108.538 108.800 -0.132 0.000 2.606 18 G HA2 0.531 4.465 3.960 -0.044 0.000 0.300 18 G HA3 0.531 4.465 3.960 -0.044 0.000 0.300 18 G C -3.316 171.542 174.900 -0.070 0.000 1.360 18 G CA -1.097 43.956 45.100 -0.078 0.000 0.783 18 G HN 0.310 nan 8.290 nan 0.000 0.484 19 P HA 0.452 nan 4.420 nan 0.000 0.268 19 P C 0.220 177.525 177.300 0.008 0.000 1.205 19 P CA 0.286 63.384 63.100 -0.003 0.000 0.771 19 P CB 1.466 33.165 31.700 -0.002 0.000 0.858 20 G N 0.422 109.252 108.800 0.049 0.000 2.682 20 G HA2 0.723 4.656 3.960 -0.044 0.000 0.290 20 G HA3 0.723 4.656 3.960 -0.044 0.000 0.290 20 G C -1.265 173.716 174.900 0.135 0.000 1.425 20 G CA -0.623 44.515 45.100 0.064 0.000 0.807 20 G HN 0.683 nan 8.290 nan 0.000 0.482 21 G N -1.682 107.196 108.800 0.130 0.000 2.645 21 G HA2 0.779 4.713 3.960 -0.044 0.000 0.292 21 G HA3 0.779 4.713 3.960 -0.044 0.000 0.292 21 G C -1.693 173.316 174.900 0.180 0.000 1.415 21 G CA -0.296 44.886 45.100 0.138 0.000 0.785 21 G HN 1.612 nan 8.290 nan 0.000 0.483 22 Y N -1.674 118.709 120.300 0.139 0.000 2.609 22 Y HA 0.854 5.398 4.550 -0.010 0.000 0.342 22 Y C -0.120 175.854 175.900 0.123 0.000 1.058 22 Y CA -1.735 56.435 58.100 0.117 0.000 1.055 22 Y CB 1.650 40.180 38.460 0.115 0.000 1.292 22 Y HN 0.995 nan 8.280 nan 0.000 0.476 23 G N 0.518 109.519 108.800 0.336 0.000 2.687 23 G HA2 0.762 4.695 3.960 -0.044 0.000 0.301 23 G HA3 0.762 4.695 3.960 -0.044 0.000 0.301 23 G C -1.948 173.181 174.900 0.382 0.000 1.416 23 G CA -0.605 44.660 45.100 0.275 0.000 1.005 23 G HN 1.175 nan 8.290 nan 0.000 0.509 24 A N 1.921 124.994 122.820 0.422 0.000 2.422 24 A HA 0.834 5.128 4.320 -0.044 0.000 0.302 24 A C -0.969 176.843 177.584 0.380 0.000 1.041 24 A CA -0.573 51.688 52.037 0.373 0.000 0.708 24 A CB 1.278 20.461 19.000 0.305 0.000 1.257 24 A HN 0.677 nan 8.150 nan 0.000 0.414 25 I N 2.099 122.871 120.570 0.336 0.000 2.406 25 I HA 0.432 4.576 4.170 -0.044 0.000 0.290 25 I C -1.024 175.292 176.117 0.332 0.000 0.999 25 I CA -0.683 60.799 61.300 0.303 0.000 1.124 25 I CB 1.875 40.019 38.000 0.239 0.000 1.289 25 I HN 0.555 nan 8.210 nan 0.000 0.441 26 L N 7.220 128.611 121.223 0.280 0.000 2.343 26 L HA 0.507 4.821 4.340 -0.044 0.000 0.278 26 L C -0.649 176.337 176.870 0.194 0.000 0.996 26 L CA -0.228 54.745 54.840 0.221 0.000 0.831 26 L CB 1.157 43.399 42.059 0.306 0.000 1.232 26 L HN 0.476 nan 8.230 nan 0.000 0.413 27 R N 5.320 125.923 120.500 0.171 0.000 2.280 27 R HA 0.286 4.600 4.340 -0.044 0.000 0.326 27 R C -1.691 174.721 176.300 0.187 0.000 1.080 27 R CA -0.324 55.869 56.100 0.155 0.000 1.002 27 R CB 0.710 31.093 30.300 0.139 0.000 1.136 27 R HN 0.722 nan 8.270 nan 0.000 0.509 28 Y N 4.124 124.442 120.300 0.031 0.000 2.391 28 Y HA 0.261 4.782 4.550 -0.047 0.000 0.341 28 Y C 0.287 176.196 175.900 0.015 0.000 0.965 28 Y CA -0.687 57.424 58.100 0.018 0.000 1.067 28 Y CB 0.831 39.309 38.460 0.030 0.000 1.199 28 Y HN 0.555 nan 8.280 nan 0.000 0.450 29 R N 2.356 122.789 120.500 -0.112 0.000 4.030 29 R HA -0.214 4.100 4.340 -0.044 0.000 0.294 29 R C 0.761 177.020 176.300 -0.068 0.000 0.243 29 R CA 1.449 57.427 56.100 -0.203 0.000 1.002 29 R CB -1.838 28.236 30.300 -0.377 0.000 1.009 29 R HN 0.990 nan 8.270 nan 0.000 0.555 30 G N 1.771 110.532 108.800 -0.065 0.000 3.377 30 G HA2 0.228 4.162 3.960 -0.044 0.000 0.257 30 G HA3 0.228 4.162 3.960 -0.044 0.000 0.257 30 G C 0.357 175.248 174.900 -0.014 0.000 1.038 30 G CA -0.220 44.862 45.100 -0.029 0.000 0.809 30 G HN 0.081 nan 8.290 nan 0.000 0.526 31 R N 0.312 120.806 120.500 -0.010 0.000 2.596 31 R HA 0.485 4.799 4.340 -0.044 0.000 0.267 31 R C -0.922 175.403 176.300 0.041 0.000 1.026 31 R CA -0.543 55.561 56.100 0.006 0.000 1.087 31 R CB 1.551 31.852 30.300 0.002 0.000 1.132 31 R HN 0.139 nan 8.270 nan 0.000 0.531 32 E N 1.921 122.138 120.200 0.028 0.000 2.207 32 E HA 0.172 4.496 4.350 -0.044 0.000 0.250 32 E C -1.213 175.390 176.600 0.004 0.000 0.890 32 E CA -0.339 56.085 56.400 0.039 0.000 0.749 32 E CB 0.998 30.711 29.700 0.022 0.000 1.193 32 E HN 0.244 nan 8.360 nan 0.000 0.423 33 K N 1.867 122.272 120.400 0.008 0.000 2.130 33 K HA 0.384 4.678 4.320 -0.044 0.000 0.268 33 K C -0.889 175.606 176.600 -0.175 0.000 0.983 33 K CA -0.303 55.901 56.287 -0.137 0.000 0.893 33 K CB 1.775 34.167 32.500 -0.179 0.000 1.066 33 K HN 0.287 nan 8.250 nan 0.000 0.450 34 T N 3.215 117.578 114.554 -0.318 0.000 2.809 34 T HA 0.473 4.797 4.350 -0.044 0.000 0.284 34 T C -1.073 173.434 174.700 -0.322 0.000 0.992 34 T CA -0.586 61.408 62.100 -0.176 0.000 0.957 34 T CB 0.258 69.083 68.868 -0.072 0.000 0.942 34 T HN 0.236 nan 8.240 nan 0.000 0.439 35 F N 1.396 121.420 119.950 0.124 0.000 2.508 35 F HA 0.763 5.264 4.527 -0.043 0.000 0.325 35 F C 0.634 176.503 175.800 0.115 0.000 1.090 35 F CA -0.771 57.327 58.000 0.163 0.000 0.945 35 F CB 2.229 41.401 39.000 0.286 0.000 1.156 35 F HN 0.479 nan 8.300 nan 0.000 0.463 36 S N 1.636 117.399 115.700 0.105 0.000 2.560 36 S HA 0.857 5.301 4.470 -0.044 0.000 0.283 36 S C -1.647 172.709 174.600 -0.407 0.000 1.141 36 S CA -0.295 57.718 58.200 -0.313 0.000 0.902 36 S CB 1.201 64.325 63.200 -0.126 0.000 1.104 36 S HN 1.172 nan 8.310 nan 0.000 0.454 37 A N 2.322 124.723 122.820 -0.699 0.000 2.604 37 A HA 0.897 5.191 4.320 -0.044 0.000 0.295 37 A C -0.227 177.162 177.584 -0.325 0.000 1.067 37 A CA -0.245 51.549 52.037 -0.404 0.000 0.683 37 A CB 1.176 20.017 19.000 -0.264 0.000 1.281 37 A HN 1.366 nan 8.150 nan 0.000 0.407 38 G N -0.440 108.191 108.800 -0.282 0.000 2.448 38 G HA2 0.630 4.564 3.960 -0.044 0.000 0.324 38 G HA3 0.630 4.564 3.960 -0.044 0.000 0.324 38 G C -1.643 173.074 174.900 -0.306 0.000 1.203 38 G CA -0.386 44.632 45.100 -0.137 0.000 0.954 38 G HN 0.506 nan 8.290 nan 0.000 0.480 39 Y N 0.142 120.436 120.300 -0.009 0.000 2.409 39 Y HA 0.317 4.850 4.550 -0.028 0.000 0.343 39 Y C 1.829 177.715 175.900 -0.025 0.000 0.973 39 Y CA -0.301 57.797 58.100 -0.002 0.000 1.064 39 Y CB 2.455 40.922 38.460 0.012 0.000 1.207 39 Y HN 0.716 nan 8.280 nan 0.000 0.452 40 T N -0.541 114.068 114.554 0.092 0.000 2.759 40 T HA -0.172 4.152 4.350 -0.044 0.000 0.269 40 T C 0.687 175.397 174.700 0.016 0.000 1.042 40 T CA 1.284 63.407 62.100 0.038 0.000 1.140 40 T CB 0.032 68.913 68.868 0.023 0.000 0.864 40 T HN 0.572 nan 8.240 nan 0.000 0.455 41 R N -0.013 120.490 120.500 0.005 0.000 2.605 41 R HA 0.492 4.806 4.340 -0.044 0.000 0.291 41 R C -1.189 174.953 176.300 -0.264 0.000 1.226 41 R CA -0.154 55.877 56.100 -0.115 0.000 0.981 41 R CB 1.754 32.003 30.300 -0.085 0.000 1.215 41 R HN 0.283 nan 8.270 nan 0.000 0.428 42 T N 0.674 115.030 114.554 -0.330 0.000 2.612 42 T HA 0.542 4.866 4.350 -0.044 0.000 0.296 42 T C -1.209 173.260 174.700 -0.387 0.000 1.148 42 T CA -0.012 61.830 62.100 -0.430 0.000 1.077 42 T CB 1.401 70.148 68.868 -0.201 0.000 1.591 42 T HN 0.613 nan 8.240 nan 0.000 0.479 43 T N -0.607 113.805 114.554 -0.237 0.000 2.901 43 T HA 0.455 4.779 4.350 -0.044 0.000 0.293 43 T C 0.816 175.454 174.700 -0.103 0.000 1.084 43 T CA -0.576 61.436 62.100 -0.146 0.000 1.008 43 T CB 1.443 70.260 68.868 -0.085 0.000 1.170 43 T HN 0.564 nan 8.240 nan 0.000 0.509 44 N N 0.540 119.192 118.700 -0.080 0.000 2.104 44 N HA -0.130 4.584 4.740 -0.044 0.000 0.190 44 N C 1.690 177.148 175.510 -0.086 0.000 1.024 44 N CA 1.938 54.956 53.050 -0.054 0.000 0.853 44 N CB -0.297 38.170 38.487 -0.033 0.000 1.008 44 N HN 0.673 nan 8.380 nan 0.000 0.424 45 N N -0.520 118.066 118.700 -0.190 0.000 2.142 45 N HA -0.060 4.654 4.740 -0.044 0.000 0.186 45 N C 1.580 176.978 175.510 -0.187 0.000 1.023 45 N CA 0.604 53.433 53.050 -0.368 0.000 0.852 45 N CB 0.036 37.999 38.487 -0.874 0.000 0.998 45 N HN 0.223 nan 8.380 nan 0.000 0.424 46 R N 0.288 120.701 120.500 -0.146 0.000 2.075 46 R HA 0.014 4.328 4.340 -0.044 0.000 0.232 46 R C 2.032 178.255 176.300 -0.127 0.000 1.126 46 R CA 1.004 57.033 56.100 -0.119 0.000 0.963 46 R CB -0.103 30.135 30.300 -0.104 0.000 0.858 46 R HN 0.238 nan 8.270 nan 0.000 0.435 47 M N 0.629 120.177 119.600 -0.086 0.000 2.175 47 M HA -0.124 4.330 4.480 -0.044 0.000 0.264 47 M C 1.742 178.056 176.300 0.024 0.000 1.063 47 M CA 1.630 56.924 55.300 -0.010 0.000 1.119 47 M CB -0.635 32.001 32.600 0.061 0.000 1.377 47 M HN 0.160 nan 8.290 nan 0.000 0.415 48 E N -0.055 120.161 120.200 0.027 0.000 2.150 48 E HA -0.093 4.231 4.350 -0.044 0.000 0.193 48 E C 2.171 178.784 176.600 0.021 0.000 0.985 48 E CA 0.736 57.177 56.400 0.068 0.000 0.814 48 E CB -0.003 29.768 29.700 0.117 0.000 0.752 48 E HN 0.429 nan 8.360 nan 0.000 0.466 49 L N 0.037 121.232 121.223 -0.047 0.000 2.131 49 L HA -0.092 4.221 4.340 -0.044 0.000 0.206 49 L C 2.452 179.209 176.870 -0.188 0.000 1.087 49 L CA 0.470 55.212 54.840 -0.163 0.000 0.767 49 L CB -0.090 41.786 42.059 -0.305 0.000 0.917 49 L HN 0.235 nan 8.230 nan 0.000 0.441 50 M N 0.006 119.477 119.600 -0.216 0.000 2.159 50 M HA -0.156 4.298 4.480 -0.044 0.000 0.263 50 M C 2.241 178.225 176.300 -0.526 0.000 1.063 50 M CA 1.984 57.077 55.300 -0.345 0.000 1.110 50 M CB -0.385 32.008 32.600 -0.345 0.000 1.374 50 M HN 0.191 nan 8.290 nan 0.000 0.411 51 A N -0.278 122.299 122.820 -0.405 0.000 1.883 51 A HA -0.039 4.255 4.320 -0.044 0.000 0.217 51 A C 2.365 179.821 177.584 -0.213 0.000 1.186 51 A CA 2.236 54.075 52.037 -0.331 0.000 0.624 51 A CB -1.470 17.548 19.000 0.030 0.000 0.822 51 A HN 0.631 nan 8.150 nan 0.000 0.444 52 A N -0.415 122.340 122.820 -0.108 0.000 1.930 52 A HA -0.005 4.289 4.320 -0.044 0.000 0.217 52 A C 2.119 179.636 177.584 -0.113 0.000 1.175 52 A CA 1.393 53.404 52.037 -0.042 0.000 0.627 52 A CB -0.563 18.492 19.000 0.090 0.000 0.815 52 A HN 0.497 nan 8.150 nan 0.000 0.443 53 I N -0.344 120.129 120.570 -0.162 0.000 2.113 53 I HA -0.223 3.921 4.170 -0.044 0.000 0.238 53 I C 2.338 178.314 176.117 -0.236 0.000 1.070 53 I CA 1.417 62.617 61.300 -0.167 0.000 1.332 53 I CB -0.378 37.523 38.000 -0.165 0.000 1.044 53 I HN 0.155 nan 8.210 nan 0.000 0.402 54 V N 0.992 120.692 119.914 -0.356 0.000 2.407 54 V HA -0.270 3.824 4.120 -0.044 0.000 0.248 54 V C 2.649 178.373 176.094 -0.617 0.000 1.055 54 V CA 1.844 63.868 62.300 -0.460 0.000 1.049 54 V CB -1.211 30.316 31.823 -0.494 0.000 0.662 54 V HN 0.495 nan 8.190 nan 0.000 0.455 55 A N 0.113 122.629 122.820 -0.508 0.000 1.877 55 A HA -0.129 4.165 4.320 -0.044 0.000 0.216 55 A C 2.229 179.624 177.584 -0.315 0.000 1.186 55 A CA 1.774 53.565 52.037 -0.411 0.000 0.620 55 A CB -0.523 18.369 19.000 -0.179 0.000 0.822 55 A HN 0.492 nan 8.150 nan 0.000 0.443 56 L N -0.593 120.476 121.223 -0.257 0.000 2.017 56 L HA -0.187 4.127 4.340 -0.044 0.000 0.208 56 L C 2.409 179.184 176.870 -0.158 0.000 1.073 56 L CA 1.574 56.280 54.840 -0.224 0.000 0.745 56 L CB -0.641 41.341 42.059 -0.128 0.000 0.894 56 L HN 0.439 nan 8.230 nan 0.000 0.432 57 E N 0.102 120.214 120.200 -0.147 0.000 2.401 57 E HA -0.170 4.154 4.350 -0.044 0.000 0.199 57 E C 2.056 178.601 176.600 -0.091 0.000 1.023 57 E CA 0.729 57.074 56.400 -0.092 0.000 0.859 57 E CB -0.070 29.575 29.700 -0.092 0.000 0.780 57 E HN 0.510 nan 8.360 nan 0.000 0.523 58 A N 0.841 123.568 122.820 -0.155 0.000 2.072 58 A HA 0.032 4.326 4.320 -0.044 0.000 0.216 58 A C 1.105 178.636 177.584 -0.088 0.000 1.156 58 A CA 0.094 52.094 52.037 -0.062 0.000 0.701 58 A CB -0.070 18.941 19.000 0.018 0.000 0.816 58 A HN 0.081 nan 8.150 nan 0.000 0.458 59 L N 0.582 121.670 121.223 -0.226 0.000 2.410 59 L HA 0.149 4.463 4.340 -0.044 0.000 0.273 59 L C 0.701 177.566 176.870 -0.008 0.000 1.144 59 L CA -0.487 54.165 54.840 -0.312 0.000 0.863 59 L CB 0.612 42.413 42.059 -0.430 0.000 1.140 59 L HN 0.093 nan 8.230 nan 0.000 0.463 60 K N 2.695 123.158 120.400 0.106 0.000 2.358 60 K HA 0.155 4.449 4.320 -0.044 0.000 0.197 60 K C 0.228 176.849 176.600 0.035 0.000 1.025 60 K CA 0.180 56.522 56.287 0.092 0.000 1.104 60 K CB 0.367 32.942 32.500 0.125 0.000 0.855 60 K HN 0.675 nan 8.250 nan 0.000 0.531 61 E N -0.391 119.840 120.200 0.051 0.000 2.446 61 E HA 0.226 4.550 4.350 -0.044 0.000 0.276 61 E C -1.104 175.451 176.600 -0.075 0.000 0.969 61 E CA -0.786 55.569 56.400 -0.074 0.000 0.800 61 E CB 0.636 30.359 29.700 0.039 0.000 1.341 61 E HN 0.075 nan 8.360 nan 0.000 0.460 62 H N -0.718 118.382 119.070 0.049 0.000 2.803 62 H HA 0.351 4.881 4.556 -0.043 0.000 0.330 62 H C -0.349 175.078 175.328 0.165 0.000 1.057 62 H CA 0.096 56.157 56.048 0.022 0.000 1.458 62 H CB 0.579 30.318 29.762 -0.038 0.000 1.470 62 H HN 0.416 nan 8.280 nan 0.000 0.560 63 C N 2.016 121.594 119.300 0.463 0.000 3.108 63 C HA 0.329 4.763 4.460 -0.044 0.000 0.321 63 C C -0.197 174.878 174.990 0.140 0.000 1.357 63 C CA -1.065 58.088 59.018 0.224 0.000 1.562 63 C CB 1.827 29.623 27.740 0.093 0.000 2.003 63 C HN 0.776 nan 8.230 nan 0.000 0.460 64 E N 0.894 121.118 120.200 0.041 0.000 2.055 64 E HA 0.519 4.843 4.350 -0.044 0.000 0.274 64 E C -1.122 175.422 176.600 -0.094 0.000 0.949 64 E CA -0.121 56.267 56.400 -0.020 0.000 0.775 64 E CB 1.262 30.953 29.700 -0.016 0.000 1.097 64 E HN 0.372 nan 8.360 nan 0.000 0.404 65 V N 4.104 123.919 119.914 -0.165 0.000 2.667 65 V HA 0.463 4.557 4.120 -0.044 0.000 0.308 65 V C -0.133 175.767 176.094 -0.324 0.000 1.048 65 V CA -0.934 61.205 62.300 -0.270 0.000 0.928 65 V CB 1.979 33.582 31.823 -0.367 0.000 1.004 65 V HN 0.634 nan 8.190 nan 0.000 0.444 66 I N 4.499 124.861 120.570 -0.347 0.000 2.410 66 I HA 0.561 4.705 4.170 -0.044 0.000 0.286 66 I C -1.288 174.534 176.117 -0.493 0.000 1.009 66 I CA -0.556 60.511 61.300 -0.388 0.000 1.111 66 I CB 1.160 38.984 38.000 -0.294 0.000 1.262 66 I HN 0.600 nan 8.210 nan 0.000 0.443 67 L N 7.143 128.015 121.223 -0.585 0.000 2.305 67 L HA 0.523 4.837 4.340 -0.044 0.000 0.284 67 L C -0.562 176.089 176.870 -0.365 0.000 1.013 67 L CA -0.178 54.337 54.840 -0.540 0.000 0.819 67 L CB 1.667 43.306 42.059 -0.700 0.000 1.227 67 L HN 0.644 nan 8.230 nan 0.000 0.417 68 S N 3.317 118.832 115.700 -0.309 0.000 2.449 68 S HA 0.727 5.171 4.470 -0.044 0.000 0.310 68 S C -0.629 174.047 174.600 0.127 0.000 1.096 68 S CA -0.246 57.908 58.200 -0.076 0.000 1.095 68 S CB 1.319 64.496 63.200 -0.038 0.000 1.007 68 S HN 0.747 nan 8.310 nan 0.000 0.474 69 T N 2.028 116.724 114.554 0.236 0.000 2.885 69 T HA 0.347 4.670 4.350 -0.044 0.000 0.322 69 T C -0.848 174.046 174.700 0.323 0.000 1.387 69 T CA -0.556 61.722 62.100 0.297 0.000 1.041 69 T CB 1.345 70.421 68.868 0.346 0.000 1.287 69 T HN 0.708 nan 8.240 nan 0.000 0.491 70 D N 1.276 121.821 120.400 0.241 0.000 2.369 70 D HA 0.151 4.765 4.640 -0.044 0.000 0.211 70 D C 0.763 177.161 176.300 0.163 0.000 1.077 70 D CA -0.137 53.978 54.000 0.192 0.000 0.842 70 D CB 0.075 40.955 40.800 0.135 0.000 0.947 70 D HN 0.311 nan 8.370 nan 0.000 0.509 71 S N 0.494 116.307 115.700 0.188 0.000 2.515 71 S HA -0.055 4.389 4.470 -0.044 0.000 0.285 71 S C 1.058 175.692 174.600 0.057 0.000 1.265 71 S CA -0.302 57.986 58.200 0.146 0.000 1.079 71 S CB 0.926 64.235 63.200 0.182 0.000 0.877 71 S HN 0.325 nan 8.310 nan 0.000 0.493 72 Q N 4.230 124.055 119.800 0.043 0.000 2.137 72 Q HA -0.127 4.187 4.340 -0.044 0.000 0.198 72 Q C 1.357 177.312 176.000 -0.075 0.000 0.960 72 Q CA 1.214 56.979 55.803 -0.062 0.000 0.847 72 Q CB -0.208 28.526 28.738 -0.005 0.000 0.915 72 Q HN 1.010 nan 8.270 nan 0.000 0.448 73 Y N 0.316 120.593 120.300 -0.038 0.000 2.200 73 Y HA -0.198 4.325 4.550 -0.045 0.000 0.290 73 Y C 1.937 177.869 175.900 0.053 0.000 1.137 73 Y CA 1.472 59.608 58.100 0.060 0.000 1.163 73 Y CB -0.231 38.344 38.460 0.191 0.000 0.988 73 Y HN -0.073 nan 8.280 nan 0.000 0.518 74 V N 1.122 121.070 119.914 0.058 0.000 2.307 74 V HA -0.292 3.801 4.120 -0.044 0.000 0.245 74 V C 2.566 178.470 176.094 -0.317 0.000 1.045 74 V CA 2.267 64.567 62.300 0.000 0.000 1.024 74 V CB -0.749 31.137 31.823 0.105 0.000 0.651 74 V HN 0.371 nan 8.190 nan 0.000 0.449 75 R N -0.270 119.846 120.500 -0.640 0.000 2.091 75 R HA -0.221 4.093 4.340 -0.044 0.000 0.238 75 R C 2.362 178.051 176.300 -1.018 0.000 1.136 75 R CA 1.970 57.252 56.100 -1.364 0.000 0.959 75 R CB -0.244 29.036 30.300 -1.700 0.000 0.856 75 R HN 0.571 nan 8.270 nan 0.000 0.437 76 Q N -0.773 118.476 119.800 -0.919 0.000 2.084 76 Q HA -0.103 4.210 4.340 -0.044 0.000 0.202 76 Q C 2.033 177.033 176.000 -1.667 0.000 0.978 76 Q CA 1.446 56.505 55.803 -1.240 0.000 0.844 76 Q CB -0.183 27.736 28.738 -1.366 0.000 0.898 76 Q HN 0.578 nan 8.270 nan 0.000 0.426 77 G N 1.425 109.375 108.800 -1.415 0.000 2.545 77 G HA2 -0.255 3.679 3.960 -0.044 0.000 0.217 77 G HA3 -0.255 3.679 3.960 -0.044 0.000 0.217 77 G C 1.350 175.782 174.900 -0.781 0.000 1.218 77 G CA 0.731 45.167 45.100 -1.107 0.000 0.787 77 G HN 0.193 nan 8.290 nan 0.000 0.571 78 I N 1.987 122.250 120.570 -0.512 0.000 2.286 78 I HA -0.124 4.020 4.170 -0.044 0.000 0.248 78 I C 3.089 178.970 176.117 -0.393 0.000 1.115 78 I CA 2.073 63.136 61.300 -0.396 0.000 1.392 78 I CB -1.442 36.215 38.000 -0.573 0.000 1.065 78 I HN 0.423 nan 8.210 nan 0.000 0.418 79 T N -2.293 111.953 114.554 -0.514 0.000 3.031 79 T HA -0.009 4.315 4.350 -0.044 0.000 0.254 79 T C 1.641 176.094 174.700 -0.411 0.000 1.060 79 T CA 0.529 62.391 62.100 -0.395 0.000 1.135 79 T CB 0.021 68.665 68.868 -0.374 0.000 0.896 79 T HN 0.372 nan 8.240 nan 0.000 0.472 80 Q N -1.558 117.879 119.800 -0.604 0.000 2.322 80 Q HA 0.245 4.559 4.340 -0.044 0.000 0.250 80 Q C 1.360 177.119 176.000 -0.402 0.000 0.853 80 Q CA -0.160 55.354 55.803 -0.481 0.000 0.951 80 Q CB 0.515 28.940 28.738 -0.520 0.000 1.114 80 Q HN 0.489 nan 8.270 nan 0.000 0.523 81 W N 0.211 121.057 121.300 -0.757 0.000 2.728 81 W HA 0.275 4.908 4.660 -0.045 0.000 0.270 81 W C 1.799 177.561 176.519 -1.262 0.000 1.150 81 W CA -0.554 56.035 57.345 -1.260 0.000 1.518 81 W CB -0.881 27.351 29.460 -2.047 0.000 1.069 81 W HN 0.016 nan 8.180 nan 0.000 0.590 82 I N 0.659 120.818 120.570 -0.684 0.000 2.194 82 I HA -0.408 3.736 4.170 -0.044 0.000 0.246 82 I C 2.683 178.651 176.117 -0.248 0.000 1.093 82 I CA 2.258 63.361 61.300 -0.329 0.000 1.355 82 I CB -0.322 37.616 38.000 -0.104 0.000 1.046 82 I HN -0.032 nan 8.210 nan 0.000 0.413 83 H N 1.278 120.185 119.070 -0.271 0.000 2.290 83 H HA -0.171 4.359 4.556 -0.044 0.000 0.298 83 H C 1.944 177.141 175.328 -0.219 0.000 1.087 83 H CA 2.428 58.358 56.048 -0.198 0.000 1.291 83 H CB -0.103 29.566 29.762 -0.155 0.000 1.369 83 H HN 0.402 nan 8.280 nan 0.000 0.492 84 N N -0.684 117.892 118.700 -0.206 0.000 2.409 84 N HA -0.141 4.573 4.740 -0.044 0.000 0.179 84 N C 1.266 176.660 175.510 -0.194 0.000 1.032 84 N CA 0.602 53.530 53.050 -0.205 0.000 0.898 84 N CB -0.069 38.335 38.487 -0.137 0.000 0.971 84 N HN 0.469 nan 8.380 nan 0.000 0.441 85 W N 2.072 123.110 121.300 -0.436 0.000 2.418 85 W HA 0.079 4.711 4.660 -0.045 0.000 0.292 85 W C 2.012 177.945 176.519 -0.976 0.000 1.213 85 W CA 0.350 57.317 57.345 -0.631 0.000 1.283 85 W CB -0.426 28.628 29.460 -0.677 0.000 1.119 85 W HN 0.039 nan 8.180 nan 0.000 0.542 86 K N 0.096 120.025 120.400 -0.785 0.000 2.283 86 K HA -0.102 4.191 4.320 -0.044 0.000 0.202 86 K C 1.944 178.294 176.600 -0.417 0.000 1.048 86 K CA 0.976 56.802 56.287 -0.768 0.000 0.948 86 K CB -0.042 32.178 32.500 -0.466 0.000 0.742 86 K HN -0.054 nan 8.250 nan 0.000 0.458 87 K N -0.175 120.019 120.400 -0.343 0.000 2.262 87 K HA 0.083 4.377 4.320 -0.044 0.000 0.200 87 K C 1.463 177.972 176.600 -0.152 0.000 1.049 87 K CA 0.435 56.587 56.287 -0.224 0.000 0.979 87 K CB 0.371 32.734 32.500 -0.229 0.000 0.773 87 K HN -0.002 nan 8.250 nan 0.000 0.474 88 R N -0.090 120.317 120.500 -0.155 0.000 2.334 88 R HA 0.050 4.364 4.340 -0.044 0.000 0.220 88 R C 0.449 176.700 176.300 -0.082 0.000 0.917 88 R CA 0.485 56.532 56.100 -0.088 0.000 1.073 88 R CB 0.668 30.943 30.300 -0.042 0.000 1.056 88 R HN 0.304 nan 8.270 nan 0.000 0.506 89 G N 0.843 109.563 108.800 -0.135 0.000 2.176 89 G HA2 -0.264 3.670 3.960 -0.044 0.000 0.252 89 G HA3 -0.264 3.670 3.960 -0.044 0.000 0.252 89 G C -0.312 174.645 174.900 0.094 0.000 1.024 89 G CA 0.195 45.280 45.100 -0.024 0.000 0.755 89 G HN 0.558 nan 8.290 nan 0.000 0.507 90 W N -2.086 119.185 121.300 -0.050 0.000 4.543 90 W HA -0.170 4.464 4.660 -0.042 0.000 0.375 90 W C 0.753 177.121 176.519 -0.252 0.000 1.434 90 W CA 0.915 58.154 57.345 -0.176 0.000 0.818 90 W CB -1.623 27.754 29.460 -0.139 0.000 2.575 90 W HN 0.542 nan 8.180 nan 0.000 1.345 91 K N -0.405 119.960 120.400 -0.059 0.000 2.395 91 K HA 0.638 4.932 4.320 -0.044 0.000 0.247 91 K C 0.689 177.243 176.600 -0.076 0.000 0.973 91 K CA -0.431 55.810 56.287 -0.077 0.000 0.828 91 K CB 1.678 34.160 32.500 -0.030 0.000 1.272 91 K HN -0.061 nan 8.250 nan 0.000 0.439 92 T N -1.758 112.752 114.554 -0.074 0.000 2.847 92 T HA 0.312 4.636 4.350 -0.044 0.000 0.279 92 T C 1.269 175.961 174.700 -0.013 0.000 0.984 92 T CA -0.269 61.812 62.100 -0.031 0.000 0.988 92 T CB 1.387 70.222 68.868 -0.054 0.000 1.040 92 T HN 0.557 nan 8.240 nan 0.000 0.528 93 A N 1.024 123.841 122.820 -0.006 0.000 2.024 93 A HA -0.083 4.211 4.320 -0.044 0.000 0.220 93 A C 1.735 179.310 177.584 -0.014 0.000 1.164 93 A CA 1.739 53.770 52.037 -0.009 0.000 0.643 93 A CB -1.021 17.973 19.000 -0.010 0.000 0.806 93 A HN 0.974 nan 8.150 nan 0.000 0.451 94 D N -2.112 118.277 120.400 -0.019 0.000 2.336 94 D HA 0.058 4.672 4.640 -0.044 0.000 0.228 94 D C 0.201 176.488 176.300 -0.022 0.000 1.120 94 D CA 0.041 54.029 54.000 -0.019 0.000 0.839 94 D CB -0.055 40.733 40.800 -0.020 0.000 0.932 94 D HN 0.095 nan 8.370 nan 0.000 0.509 95 K N -0.448 119.938 120.400 -0.023 0.000 3.160 95 K HA -0.185 4.109 4.320 -0.044 0.000 0.280 95 K C -0.472 176.110 176.600 -0.030 0.000 1.154 95 K CA 0.593 56.866 56.287 -0.024 0.000 0.822 95 K CB -2.014 30.475 32.500 -0.018 0.000 1.239 95 K HN 0.475 nan 8.250 nan 0.000 0.489 96 K N 0.351 120.726 120.400 -0.041 0.000 2.123 96 K HA 0.423 4.717 4.320 -0.044 0.000 0.248 96 K C -2.495 174.064 176.600 -0.069 0.000 0.969 96 K CA -2.230 54.027 56.287 -0.049 0.000 0.882 96 K CB 0.969 33.439 32.500 -0.050 0.000 1.080 96 K HN -0.242 nan 8.250 nan 0.000 0.441 97 P HA -0.074 nan 4.420 nan 0.000 0.268 97 P C -0.410 176.801 177.300 -0.149 0.000 1.205 97 P CA -0.425 62.620 63.100 -0.091 0.000 0.771 97 P CB 0.400 32.053 31.700 -0.078 0.000 0.858 98 V N 0.910 120.674 119.914 -0.249 0.000 3.237 98 V HA 0.152 4.246 4.120 -0.044 0.000 0.305 98 V C 0.524 176.480 176.094 -0.230 0.000 1.096 98 V CA -0.499 61.564 62.300 -0.396 0.000 1.130 98 V CB 0.059 31.274 31.823 -1.015 0.000 1.048 98 V HN 0.375 nan 8.190 nan 0.000 0.484 99 K N 2.615 122.928 120.400 -0.146 0.000 2.412 99 K HA 0.086 4.380 4.320 -0.044 0.000 0.281 99 K C 0.386 177.078 176.600 0.153 0.000 1.027 99 K CA 0.465 56.760 56.287 0.012 0.000 0.989 99 K CB -0.126 32.431 32.500 0.094 0.000 0.935 99 K HN 0.987 nan 8.250 nan 0.000 0.475 100 N N 1.556 120.325 118.700 0.116 0.000 2.747 100 N HA -0.206 4.508 4.740 -0.044 0.000 0.249 100 N C 0.704 176.301 175.510 0.146 0.000 1.107 100 N CA 0.840 53.972 53.050 0.136 0.000 0.707 100 N CB -1.607 37.020 38.487 0.233 0.000 1.054 100 N HN 0.449 nan 8.380 nan 0.000 0.555 101 V N 0.983 120.915 119.914 0.030 0.000 2.453 101 V HA -0.303 3.790 4.120 -0.044 0.000 0.252 101 V C 2.211 178.220 176.094 -0.143 0.000 1.068 101 V CA 2.803 65.054 62.300 -0.081 0.000 1.070 101 V CB -0.119 31.601 31.823 -0.172 0.000 0.664 101 V HN 0.513 nan 8.190 nan 0.000 0.461 102 D N -0.182 120.155 120.400 -0.105 0.000 2.104 102 D HA -0.247 4.367 4.640 -0.044 0.000 0.194 102 D C 2.002 178.237 176.300 -0.109 0.000 0.994 102 D CA 2.186 56.117 54.000 -0.114 0.000 0.830 102 D CB -0.669 40.081 40.800 -0.083 0.000 0.959 102 D HN 0.519 nan 8.370 nan 0.000 0.452 103 L N -1.538 119.628 121.223 -0.094 0.000 2.095 103 L HA 0.045 4.358 4.340 -0.044 0.000 0.204 103 L C 2.778 179.584 176.870 -0.108 0.000 1.080 103 L CA 0.611 55.364 54.840 -0.145 0.000 0.759 103 L CB -0.573 41.361 42.059 -0.209 0.000 0.914 103 L HN 0.043 nan 8.230 nan 0.000 0.439 104 W N 0.728 122.019 121.300 -0.015 0.000 2.338 104 W HA -0.199 4.438 4.660 -0.037 0.000 0.304 104 W C 2.780 179.219 176.519 -0.132 0.000 1.212 104 W CA 0.711 58.089 57.345 0.054 0.000 1.264 104 W CB -0.145 29.447 29.460 0.221 0.000 1.142 104 W HN 0.171 nan 8.180 nan 0.000 0.512 105 Q N -0.104 119.561 119.800 -0.225 0.000 2.079 105 Q HA -0.204 4.109 4.340 -0.044 0.000 0.200 105 Q C 2.227 178.169 176.000 -0.097 0.000 0.974 105 Q CA 1.403 56.973 55.803 -0.388 0.000 0.840 105 Q CB -0.384 28.015 28.738 -0.565 0.000 0.898 105 Q HN 0.313 nan 8.270 nan 0.000 0.430 106 R N 0.511 120.966 120.500 -0.075 0.000 2.073 106 R HA -0.167 4.147 4.340 -0.044 0.000 0.234 106 R C 2.232 178.545 176.300 0.021 0.000 1.134 106 R CA 1.030 57.109 56.100 -0.035 0.000 0.952 106 R CB -0.229 30.034 30.300 -0.062 0.000 0.850 106 R HN 0.195 nan 8.270 nan 0.000 0.433 107 L N 1.188 122.445 121.223 0.057 0.000 2.056 107 L HA -0.132 4.182 4.340 -0.044 0.000 0.207 107 L C 1.711 178.712 176.870 0.217 0.000 1.078 107 L CA 2.357 57.273 54.840 0.127 0.000 0.749 107 L CB -0.778 41.368 42.059 0.144 0.000 0.901 107 L HN 0.252 nan 8.230 nan 0.000 0.433 108 D N -0.488 120.080 120.400 0.281 0.000 2.116 108 D HA -0.247 4.367 4.640 -0.044 0.000 0.193 108 D C 2.112 178.544 176.300 0.220 0.000 0.998 108 D CA 1.674 55.868 54.000 0.323 0.000 0.836 108 D CB -0.087 40.984 40.800 0.452 0.000 0.951 108 D HN 0.465 nan 8.370 nan 0.000 0.449 109 A N 0.361 123.272 122.820 0.152 0.000 1.908 109 A HA -0.007 4.286 4.320 -0.044 0.000 0.218 109 A C 2.403 180.049 177.584 0.104 0.000 1.181 109 A CA 2.447 54.547 52.037 0.105 0.000 0.627 109 A CB -1.171 17.865 19.000 0.060 0.000 0.818 109 A HN 0.372 nan 8.150 nan 0.000 0.445 110 A N -0.465 122.422 122.820 0.112 0.000 1.898 110 A HA 0.047 4.341 4.320 -0.044 0.000 0.216 110 A C 2.138 179.844 177.584 0.203 0.000 1.181 110 A CA 1.310 53.427 52.037 0.133 0.000 0.620 110 A CB -0.561 18.494 19.000 0.092 0.000 0.819 110 A HN 0.460 nan 8.150 nan 0.000 0.442 111 L N -0.565 120.786 121.223 0.214 0.000 2.131 111 L HA -0.143 4.170 4.340 -0.044 0.000 0.210 111 L C 2.680 179.659 176.870 0.183 0.000 1.092 111 L CA 1.006 55.990 54.840 0.239 0.000 0.759 111 L CB -0.687 41.557 42.059 0.308 0.000 0.903 111 L HN 0.510 nan 8.230 nan 0.000 0.435 112 G N -1.151 107.732 108.800 0.140 0.000 2.509 112 G HA2 -0.180 3.754 3.960 -0.044 0.000 0.218 112 G HA3 -0.180 3.754 3.960 -0.044 0.000 0.218 112 G C 1.419 176.321 174.900 0.004 0.000 1.124 112 G CA 0.122 45.272 45.100 0.084 0.000 0.776 112 G HN 0.319 nan 8.290 nan 0.000 0.547 113 Q N 0.088 119.855 119.800 -0.056 0.000 2.360 113 Q HA 0.133 4.446 4.340 -0.044 0.000 0.202 113 Q C -0.028 175.700 176.000 -0.454 0.000 0.915 113 Q CA 0.430 56.109 55.803 -0.206 0.000 0.943 113 Q CB 0.445 28.974 28.738 -0.349 0.000 1.064 113 Q HN 0.571 nan 8.270 nan 0.000 0.511 114 H N -0.533 118.578 119.070 0.069 0.000 2.977 114 H HA 0.355 4.885 4.556 -0.043 0.000 0.350 114 H C -0.603 174.715 175.328 -0.016 0.000 1.238 114 H CA -0.648 55.416 56.048 0.026 0.000 1.124 114 H CB 1.011 30.757 29.762 -0.027 0.000 1.866 114 H HN -0.061 nan 8.280 nan 0.000 0.550 115 Q N 1.627 121.489 119.800 0.102 0.000 2.360 115 Q HA 0.421 4.735 4.340 -0.044 0.000 0.254 115 Q C -0.243 175.727 176.000 -0.049 0.000 0.975 115 Q CA -0.320 55.493 55.803 0.018 0.000 0.912 115 Q CB 1.340 30.078 28.738 0.001 0.000 1.212 115 Q HN 0.275 nan 8.270 nan 0.000 0.452 116 I N 2.176 122.687 120.570 -0.099 0.000 2.474 116 I HA 0.424 4.568 4.170 -0.044 0.000 0.294 116 I C -0.302 175.616 176.117 -0.331 0.000 1.005 116 I CA -0.848 60.269 61.300 -0.304 0.000 1.113 116 I CB 1.709 39.438 38.000 -0.452 0.000 1.289 116 I HN 0.485 nan 8.210 nan 0.000 0.436 117 K N 5.635 125.773 120.400 -0.437 0.000 2.358 117 K HA 0.412 4.706 4.320 -0.044 0.000 0.260 117 K C -1.923 174.356 176.600 -0.535 0.000 0.956 117 K CA -0.399 55.688 56.287 -0.333 0.000 0.834 117 K CB 1.209 33.572 32.500 -0.227 0.000 1.102 117 K HN 0.454 nan 8.250 nan 0.000 0.431 118 W N 3.031 124.097 121.300 -0.389 0.000 2.361 118 W HA 0.280 4.912 4.660 -0.046 0.000 0.309 118 W C -0.134 175.866 176.519 -0.865 0.000 1.122 118 W CA -0.460 56.440 57.345 -0.742 0.000 1.208 118 W CB 1.363 30.189 29.460 -1.057 0.000 1.246 118 W HN 0.491 nan 8.180 nan 0.000 0.490 119 E N 3.617 123.508 120.200 -0.514 0.000 2.141 119 E HA 0.181 4.505 4.350 -0.044 0.000 0.259 119 E C -1.407 175.091 176.600 -0.169 0.000 0.883 119 E CA -0.780 55.431 56.400 -0.316 0.000 0.744 119 E CB 0.560 30.182 29.700 -0.130 0.000 1.150 119 E HN 0.507 nan 8.360 nan 0.000 0.420 120 W N 5.794 127.163 121.300 0.115 0.000 2.507 120 W HA 0.242 4.875 4.660 -0.046 0.000 0.334 120 W C 0.484 177.034 176.519 0.051 0.000 1.165 120 W CA -0.991 56.401 57.345 0.078 0.000 1.460 120 W CB 0.496 29.978 29.460 0.037 0.000 1.404 120 W HN 0.197 nan 8.180 nan 0.000 0.435 121 V N 0.665 120.734 119.914 0.258 0.000 2.973 121 V HA 0.534 4.628 4.120 -0.044 0.000 0.314 121 V C 0.162 176.307 176.094 0.085 0.000 1.066 121 V CA -1.531 60.837 62.300 0.113 0.000 1.021 121 V CB 1.387 33.237 31.823 0.045 0.000 1.076 121 V HN 0.264 nan 8.190 nan 0.000 0.462 122 K N 1.766 122.155 120.400 -0.019 0.000 2.174 122 K HA 0.385 4.679 4.320 -0.044 0.000 0.275 122 K C 1.333 177.880 176.600 -0.089 0.000 1.015 122 K CA 0.354 56.612 56.287 -0.048 0.000 0.933 122 K CB 1.501 33.920 32.500 -0.135 0.000 1.025 122 K HN 1.017 nan 8.250 nan 0.000 0.463 123 G N 2.164 110.992 108.800 0.047 0.000 2.475 123 G HA2 -0.251 3.683 3.960 -0.044 0.000 0.220 123 G HA3 -0.251 3.683 3.960 -0.044 0.000 0.220 123 G C 0.910 175.846 174.900 0.060 0.000 1.125 123 G CA 0.961 46.109 45.100 0.080 0.000 0.755 123 G HN 0.779 nan 8.290 nan 0.000 0.565 124 H N -1.415 117.668 119.070 0.021 0.000 2.520 124 H HA 0.600 5.130 4.556 -0.044 0.000 0.284 124 H C 0.927 176.255 175.328 -0.000 0.000 1.037 124 H CA 0.348 56.403 56.048 0.012 0.000 1.168 124 H CB 0.107 29.877 29.762 0.012 0.000 1.497 124 H HN 0.246 nan 8.280 nan 0.000 0.547 125 A N 0.751 123.266 122.820 -0.509 0.000 2.663 125 A HA 0.487 4.781 4.320 -0.044 0.000 0.273 125 A C 0.897 178.317 177.584 -0.274 0.000 0.932 125 A CA -0.020 51.790 52.037 -0.379 0.000 1.055 125 A CB -0.204 18.502 19.000 -0.491 0.000 1.206 125 A HN 0.467 nan 8.150 nan 0.000 0.485 126 G N -0.653 108.023 108.800 -0.207 0.000 2.547 126 G HA2 0.499 4.432 3.960 -0.044 0.000 0.291 126 G HA3 0.499 4.432 3.960 -0.044 0.000 0.291 126 G C -0.166 174.573 174.900 -0.269 0.000 1.211 126 G CA -0.389 44.577 45.100 -0.223 0.000 0.950 126 G HN 0.454 nan 8.290 nan 0.000 0.504 127 H N -0.082 119.007 119.070 0.032 0.000 2.534 127 H HA 0.157 4.686 4.556 -0.045 0.000 0.364 127 H C -1.381 173.901 175.328 -0.077 0.000 1.328 127 H CA -1.609 54.428 56.048 -0.020 0.000 1.415 127 H CB 0.983 30.729 29.762 -0.027 0.000 1.573 127 H HN 0.143 nan 8.280 nan 0.000 0.601 128 P HA -0.128 nan 4.420 nan 0.000 0.218 128 P C 0.901 178.134 177.300 -0.112 0.000 1.146 128 P CA 1.390 64.466 63.100 -0.041 0.000 0.813 128 P CB 0.339 32.008 31.700 -0.051 0.000 0.778 129 E N -0.778 119.270 120.200 -0.253 0.000 2.107 129 E HA -0.126 4.198 4.350 -0.044 0.000 0.191 129 E C 1.680 178.169 176.600 -0.184 0.000 0.982 129 E CA 1.057 57.188 56.400 -0.449 0.000 0.809 129 E CB -0.784 28.052 29.700 -1.440 0.000 0.756 129 E HN 0.360 nan 8.360 nan 0.000 0.459 130 N N 0.657 119.339 118.700 -0.030 0.000 2.142 130 N HA -0.138 4.576 4.740 -0.044 0.000 0.186 130 N C 1.429 176.978 175.510 0.066 0.000 1.023 130 N CA 1.216 54.336 53.050 0.116 0.000 0.852 130 N CB -0.031 38.559 38.487 0.171 0.000 0.998 130 N HN 0.192 nan 8.380 nan 0.000 0.424 131 E N 0.389 120.604 120.200 0.025 0.000 2.110 131 E HA -0.160 4.164 4.350 -0.044 0.000 0.193 131 E C 1.986 178.599 176.600 0.022 0.000 0.988 131 E CA 0.647 57.061 56.400 0.024 0.000 0.804 131 E CB -0.017 29.689 29.700 0.009 0.000 0.745 131 E HN 0.285 nan 8.360 nan 0.000 0.458 132 R N 0.381 120.882 120.500 0.002 0.000 2.096 132 R HA -0.126 4.188 4.340 -0.044 0.000 0.235 132 R C 2.217 178.539 176.300 0.036 0.000 1.127 132 R CA 1.457 57.560 56.100 0.004 0.000 0.968 132 R CB -0.324 29.961 30.300 -0.025 0.000 0.861 132 R HN 0.205 nan 8.270 nan 0.000 0.440 133 C N 0.556 119.894 119.300 0.064 0.000 2.429 133 C HA -0.100 4.334 4.460 -0.044 0.000 0.277 133 C C 2.294 177.342 174.990 0.097 0.000 1.262 133 C CA 0.994 60.079 59.018 0.110 0.000 1.733 133 C CB -0.866 26.973 27.740 0.166 0.000 2.010 133 C HN 0.622 nan 8.230 nan 0.000 0.483 134 D N 0.590 121.040 120.400 0.083 0.000 2.092 134 D HA -0.174 4.439 4.640 -0.044 0.000 0.193 134 D C 2.157 178.488 176.300 0.052 0.000 0.994 134 D CA 1.604 55.647 54.000 0.071 0.000 0.828 134 D CB -0.404 40.434 40.800 0.062 0.000 0.963 134 D HN 0.589 nan 8.370 nan 0.000 0.450 135 E N -0.638 119.585 120.200 0.039 0.000 2.058 135 E HA -0.169 4.155 4.350 -0.044 0.000 0.194 135 E C 2.434 179.046 176.600 0.020 0.000 0.997 135 E CA 0.808 57.223 56.400 0.024 0.000 0.801 135 E CB -0.117 29.593 29.700 0.016 0.000 0.746 135 E HN 0.322 nan 8.360 nan 0.000 0.450 136 L N 0.272 121.510 121.223 0.026 0.000 2.017 136 L HA -0.172 4.142 4.340 -0.044 0.000 0.208 136 L C 2.655 179.528 176.870 0.005 0.000 1.073 136 L CA 1.195 56.042 54.840 0.013 0.000 0.745 136 L CB -0.489 41.587 42.059 0.027 0.000 0.894 136 L HN 0.180 nan 8.230 nan 0.000 0.432 137 A N 0.217 123.059 122.820 0.036 0.000 1.883 137 A HA -0.238 4.056 4.320 -0.044 0.000 0.217 137 A C 2.406 180.006 177.584 0.027 0.000 1.186 137 A CA 1.843 53.907 52.037 0.044 0.000 0.624 137 A CB -0.549 18.508 19.000 0.095 0.000 0.822 137 A HN 0.335 nan 8.150 nan 0.000 0.444 138 R N -0.648 119.869 120.500 0.028 0.000 2.081 138 R HA -0.054 4.259 4.340 -0.044 0.000 0.235 138 R C 2.514 178.817 176.300 0.005 0.000 1.131 138 R CA 1.175 57.287 56.100 0.019 0.000 0.960 138 R CB -0.505 29.808 30.300 0.021 0.000 0.856 138 R HN 0.520 nan 8.270 nan 0.000 0.436 139 A N 1.411 124.229 122.820 -0.002 0.000 1.908 139 A HA -0.152 4.142 4.320 -0.044 0.000 0.218 139 A C 2.397 179.965 177.584 -0.026 0.000 1.181 139 A CA 1.797 53.825 52.037 -0.014 0.000 0.627 139 A CB -0.715 18.275 19.000 -0.017 0.000 0.818 139 A HN 0.407 nan 8.150 nan 0.000 0.445 140 A N -0.193 122.603 122.820 -0.039 0.000 1.902 140 A HA 0.162 4.455 4.320 -0.044 0.000 0.217 140 A C 2.462 180.024 177.584 -0.036 0.000 1.181 140 A CA 2.013 54.012 52.037 -0.062 0.000 0.623 140 A CB -0.997 17.933 19.000 -0.116 0.000 0.818 140 A HN 1.151 nan 8.150 nan 0.000 0.443 141 A N -1.300 121.515 122.820 -0.009 0.000 2.070 141 A HA -0.074 4.220 4.320 -0.044 0.000 0.220 141 A C 1.967 179.548 177.584 -0.005 0.000 1.159 141 A CA 1.724 53.764 52.037 0.006 0.000 0.656 141 A CB -0.404 18.607 19.000 0.018 0.000 0.800 141 A HN 0.421 nan 8.150 nan 0.000 0.453 142 M N -0.809 118.783 119.600 -0.012 0.000 2.558 142 M HA 0.083 4.537 4.480 -0.044 0.000 0.255 142 M C 0.707 176.995 176.300 -0.020 0.000 1.113 142 M CA 0.610 55.902 55.300 -0.013 0.000 1.097 142 M CB -0.837 31.756 32.600 -0.011 0.000 1.426 142 M HN 0.609 nan 8.290 nan 0.000 0.488 143 N N 1.332 120.014 118.700 -0.029 0.000 2.697 143 N HA 0.163 4.877 4.740 -0.044 0.000 0.253 143 N C -2.879 172.598 175.510 -0.054 0.000 1.604 143 N CA -0.829 52.199 53.050 -0.037 0.000 0.772 143 N CB 1.708 40.173 38.487 -0.036 0.000 1.267 143 N HN -0.070 nan 8.380 nan 0.000 0.510 144 P HA 0.150 nan 4.420 nan 0.000 0.276 144 P C 0.473 177.718 177.300 -0.090 0.000 1.230 144 P CA 0.165 63.221 63.100 -0.074 0.000 0.776 144 P CB 1.493 33.173 31.700 -0.034 0.000 0.888 145 T N -0.248 114.218 114.554 -0.146 0.000 3.004 145 T HA 0.298 4.621 4.350 -0.044 0.000 0.266 145 T C 0.565 175.170 174.700 -0.158 0.000 0.986 145 T CA -0.069 61.954 62.100 -0.128 0.000 0.902 145 T CB -0.056 68.745 68.868 -0.111 0.000 1.118 145 T HN 0.184 nan 8.240 nan 0.000 0.522 146 L N 0.751 121.809 121.223 -0.275 0.000 2.286 146 L HA 0.667 4.981 4.340 -0.044 0.000 0.265 146 L C -0.284 176.548 176.870 -0.063 0.000 1.012 146 L CA -1.203 53.483 54.840 -0.257 0.000 0.818 146 L CB 2.176 43.890 42.059 -0.574 0.000 1.337 146 L HN 0.107 nan 8.230 nan 0.000 0.438 147 E N 0.638 120.891 120.200 0.088 0.000 2.175 147 E HA 0.098 4.422 4.350 -0.044 0.000 0.278 147 E C -1.377 175.426 176.600 0.338 0.000 0.969 147 E CA -0.615 55.895 56.400 0.184 0.000 0.796 147 E CB 1.391 31.158 29.700 0.112 0.000 1.104 147 E HN 0.414 nan 8.360 nan 0.000 0.395 148 D N 3.673 124.255 120.400 0.303 0.000 2.500 148 D HA 0.089 4.703 4.640 -0.044 0.000 0.219 148 D C 0.648 177.029 176.300 0.135 0.000 1.137 148 D CA -0.021 54.072 54.000 0.155 0.000 0.946 148 D CB 0.843 41.629 40.800 -0.023 0.000 1.022 148 D HN 0.393 nan 8.370 nan 0.000 0.518 149 T N 1.862 116.484 114.554 0.114 0.000 2.665 149 T HA -0.119 4.204 4.350 -0.044 0.000 0.268 149 T C 1.768 176.504 174.700 0.060 0.000 1.035 149 T CA 1.834 63.982 62.100 0.081 0.000 1.151 149 T CB -0.225 68.682 68.868 0.065 0.000 0.862 149 T HN 0.572 nan 8.240 nan 0.000 0.438 150 G N -0.770 108.054 108.800 0.040 0.000 2.559 150 G HA2 -0.082 3.851 3.960 -0.044 0.000 0.216 150 G HA3 -0.082 3.851 3.960 -0.044 0.000 0.216 150 G C 0.420 175.333 174.900 0.021 0.000 1.126 150 G CA -0.135 44.971 45.100 0.010 0.000 0.778 150 G HN 0.634 nan 8.290 nan 0.000 0.543 151 Y N 1.145 121.424 120.300 -0.036 0.000 2.511 151 Y HA 0.377 4.902 4.550 -0.042 0.000 0.332 151 Y C 0.184 176.072 175.900 -0.021 0.000 1.177 151 Y CA -0.057 58.023 58.100 -0.032 0.000 1.422 151 Y CB 0.523 38.966 38.460 -0.028 0.000 1.271 151 Y HN 0.129 nan 8.280 nan 0.000 0.550 152 Q N 3.719 122.895 119.800 -1.040 0.000 2.331 152 Q HA 0.308 4.622 4.340 -0.044 0.000 0.272 152 Q C 0.187 175.673 176.000 -0.856 0.000 1.062 152 Q CA -0.735 54.615 55.803 -0.756 0.000 0.806 152 Q CB 2.258 30.792 28.738 -0.340 0.000 1.312 152 Q HN 0.683 nan 8.270 nan 0.000 0.431 153 V N 0.639 120.238 119.914 -0.526 0.000 2.548 153 V HA -0.155 3.939 4.120 -0.044 0.000 0.249 153 V C 0.723 176.724 176.094 -0.155 0.000 1.055 153 V CA 1.313 63.470 62.300 -0.238 0.000 1.065 153 V CB -0.478 31.296 31.823 -0.082 0.000 0.681 153 V HN 0.660 nan 8.190 nan 0.000 0.462 154 E N 0.565 120.665 120.200 -0.166 0.000 4.471 154 E HA 0.076 4.400 4.350 -0.044 0.000 0.553 154 E C 0.869 177.406 176.600 -0.105 0.000 1.497 154 E CA 0.187 56.516 56.400 -0.119 0.000 3.644 154 E CB -0.633 28.994 29.700 -0.121 0.000 1.401 154 E HN 0.113 nan 8.360 nan 0.000 0.458 155 V N 0.000 119.858 119.914 -0.093 0.000 2.409 155 V HA 0.000 4.094 4.120 -0.044 0.000 0.244 155 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 155 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556