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 1wsi_1_C DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGXAGHPENE RCNELARAAA MNPTLEDTGY DATA SEQUENCE QVEV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.892 176.870 0.036 0.000 1.165 2 L CA 0.000 54.863 54.840 0.038 0.000 0.813 2 L CB 0.000 42.093 42.059 0.058 0.000 0.961 3 K N 1.314 121.728 120.400 0.023 0.000 2.569 3 K HA 0.025 4.345 4.320 -0.001 0.000 0.280 3 K C -0.654 175.967 176.600 0.035 0.000 0.984 3 K CA 0.304 56.599 56.287 0.012 0.000 1.064 3 K CB 0.460 32.888 32.500 -0.120 0.000 0.866 3 K HN 0.625 nan 8.250 nan 0.000 0.492 4 Q N 2.802 122.673 119.800 0.119 0.000 2.278 4 Q HA 0.375 4.715 4.340 -0.001 0.000 0.257 4 Q C -0.778 175.310 176.000 0.146 0.000 0.928 4 Q CA -0.622 55.236 55.803 0.092 0.000 0.932 4 Q CB 1.976 30.763 28.738 0.083 0.000 1.221 4 Q HN 0.334 nan 8.270 nan 0.000 0.434 5 V N 2.049 121.981 119.914 0.030 0.000 3.049 5 V HA 0.361 4.481 4.120 -0.001 0.000 0.309 5 V C -1.067 174.981 176.094 -0.077 0.000 1.148 5 V CA -0.865 61.449 62.300 0.023 0.000 0.990 5 V CB 2.755 34.550 31.823 -0.047 0.000 1.039 5 V HN 0.696 nan 8.190 nan 0.000 0.430 6 E N 3.067 123.227 120.200 -0.067 0.000 2.210 6 E HA 0.723 5.073 4.350 -0.001 0.000 0.266 6 E C -1.236 175.226 176.600 -0.230 0.000 0.883 6 E CA -0.222 56.055 56.400 -0.205 0.000 0.761 6 E CB 2.464 32.075 29.700 -0.149 0.000 1.156 6 E HN 0.509 nan 8.360 nan 0.000 0.412 7 I N 3.068 123.378 120.570 -0.433 0.000 2.498 7 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 7 I C -1.116 174.705 176.117 -0.494 0.000 1.032 7 I CA -0.813 60.309 61.300 -0.296 0.000 1.073 7 I CB 1.069 38.934 38.000 -0.224 0.000 1.251 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 F N 3.181 123.152 119.950 0.036 0.000 2.520 8 F HA 0.638 5.164 4.527 -0.001 0.000 0.322 8 F C 0.359 176.219 175.800 0.100 0.000 1.103 8 F CA -0.580 57.463 58.000 0.072 0.000 0.926 8 F CB 2.344 41.395 39.000 0.084 0.000 1.154 8 F HN 0.347 nan 8.300 nan 0.000 0.453 9 T N -0.952 113.761 114.554 0.266 0.000 2.896 9 T HA 0.744 5.093 4.350 -0.001 0.000 0.297 9 T C -1.790 173.043 174.700 0.222 0.000 1.108 9 T CA -0.665 61.569 62.100 0.222 0.000 1.004 9 T CB 2.598 71.563 68.868 0.161 0.000 1.159 9 T HN 0.532 nan 8.240 nan 0.000 0.499 10 D N -0.939 119.586 120.400 0.209 0.000 2.706 10 D HA 0.587 5.226 4.640 -0.001 0.000 0.227 10 D C -0.792 175.619 176.300 0.186 0.000 1.233 10 D CA -0.055 54.056 54.000 0.184 0.000 0.768 10 D CB 1.913 42.813 40.800 0.166 0.000 1.490 10 D HN 1.073 nan 8.370 nan 0.000 0.458 11 G N 0.109 108.999 108.800 0.150 0.000 2.563 11 G HA2 0.663 4.623 3.960 -0.001 0.000 0.302 11 G HA3 0.663 4.623 3.960 -0.001 0.000 0.302 11 G C -1.175 173.781 174.900 0.093 0.000 1.301 11 G CA -0.476 44.708 45.100 0.139 0.000 0.965 11 G HN 0.679 nan 8.290 nan 0.000 0.480 12 S N -1.516 114.230 115.700 0.077 0.000 2.556 12 S HA 0.738 5.207 4.470 -0.001 0.000 0.271 12 S C -1.239 173.379 174.600 0.029 0.000 1.135 12 S CA -0.858 57.371 58.200 0.047 0.000 0.858 12 S CB 1.671 64.899 63.200 0.047 0.000 1.114 12 S HN 1.409 nan 8.310 nan 0.000 0.468 13 C N 2.524 121.830 119.300 0.010 0.000 2.783 13 C HA 0.594 5.054 4.460 -0.001 0.000 0.312 13 C C 0.829 175.817 174.990 -0.004 0.000 1.182 13 C CA -0.738 58.276 59.018 -0.006 0.000 1.432 13 C CB 0.498 28.215 27.740 -0.038 0.000 1.933 13 C HN 1.056 nan 8.230 nan 0.000 0.473 14 L N 3.491 124.712 121.223 -0.003 0.000 2.558 14 L HA 0.347 4.687 4.340 -0.001 0.000 0.225 14 L C 1.318 178.186 176.870 -0.004 0.000 1.128 14 L CA 1.029 55.869 54.840 -0.000 0.000 0.868 14 L CB -0.368 41.693 42.059 0.003 0.000 1.006 14 L HN 0.899 nan 8.230 nan 0.000 0.454 15 G N -1.121 107.671 108.800 -0.014 0.000 2.815 15 G HA2 0.306 4.266 3.960 -0.001 0.000 0.305 15 G HA3 0.306 4.266 3.960 -0.001 0.000 0.305 15 G C -1.577 173.305 174.900 -0.029 0.000 1.277 15 G CA -0.323 44.769 45.100 -0.013 0.000 0.795 15 G HN -0.061 nan 8.290 nan 0.000 0.528 16 N N 0.980 119.667 118.700 -0.023 0.000 2.824 16 N HA 0.338 5.078 4.740 -0.001 0.000 0.224 16 N C -2.641 172.870 175.510 0.002 0.000 1.418 16 N CA -0.827 52.205 53.050 -0.030 0.000 0.743 16 N CB 1.321 39.799 38.487 -0.014 0.000 1.395 16 N HN 0.497 nan 8.380 nan 0.000 0.548 17 P HA 0.816 nan 4.420 nan 0.000 0.280 17 P C -0.029 177.241 177.300 -0.050 0.000 1.272 17 P CA -0.303 62.742 63.100 -0.092 0.000 0.819 17 P CB 1.785 33.401 31.700 -0.140 0.000 1.122 18 G N -0.672 108.081 108.800 -0.078 0.000 2.430 18 G HA2 0.407 4.367 3.960 -0.001 0.000 0.300 18 G HA3 0.407 4.367 3.960 -0.001 0.000 0.300 18 G C -3.410 171.475 174.900 -0.024 0.000 1.330 18 G CA -0.886 44.197 45.100 -0.029 0.000 0.813 18 G HN 0.261 nan 8.290 nan 0.000 0.487 19 P HA 0.422 nan 4.420 nan 0.000 0.264 19 P C 0.328 177.639 177.300 0.019 0.000 1.193 19 P CA 0.757 63.868 63.100 0.019 0.000 0.763 19 P CB 1.249 32.959 31.700 0.016 0.000 0.810 20 G N 1.192 110.022 108.800 0.050 0.000 2.727 20 G HA2 0.765 4.725 3.960 -0.001 0.000 0.289 20 G HA3 0.765 4.725 3.960 -0.001 0.000 0.289 20 G C -1.188 173.782 174.900 0.116 0.000 1.418 20 G CA -0.711 44.422 45.100 0.054 0.000 0.818 20 G HN 0.655 nan 8.290 nan 0.000 0.486 21 G N -1.752 107.114 108.800 0.110 0.000 2.623 21 G HA2 0.722 4.682 3.960 -0.001 0.000 0.290 21 G HA3 0.722 4.682 3.960 -0.001 0.000 0.290 21 G C -1.688 173.304 174.900 0.153 0.000 1.437 21 G CA -0.340 44.831 45.100 0.118 0.000 0.798 21 G HN 1.499 nan 8.290 nan 0.000 0.488 22 Y N -1.449 118.934 120.300 0.138 0.000 2.605 22 Y HA 0.883 5.432 4.550 -0.001 0.000 0.343 22 Y C 0.032 176.007 175.900 0.125 0.000 1.036 22 Y CA -1.591 56.578 58.100 0.115 0.000 1.065 22 Y CB 1.894 40.419 38.460 0.108 0.000 1.288 22 Y HN 0.999 nan 8.280 nan 0.000 0.481 23 G N 0.313 109.341 108.800 0.380 0.000 2.701 23 G HA2 0.784 4.743 3.960 -0.001 0.000 0.300 23 G HA3 0.784 4.743 3.960 -0.001 0.000 0.300 23 G C -2.021 173.095 174.900 0.359 0.000 1.410 23 G CA -0.551 44.726 45.100 0.294 0.000 1.014 23 G HN 1.236 nan 8.290 nan 0.000 0.509 24 A N 1.229 124.283 122.820 0.390 0.000 2.572 24 A HA 0.862 5.182 4.320 -0.001 0.000 0.295 24 A C -1.319 176.506 177.584 0.401 0.000 1.072 24 A CA -0.593 51.669 52.037 0.375 0.000 0.691 24 A CB 1.372 20.575 19.000 0.338 0.000 1.291 24 A HN 0.758 nan 8.150 nan 0.000 0.404 25 I N 1.448 122.239 120.570 0.368 0.000 2.499 25 I HA 0.398 4.568 4.170 -0.001 0.000 0.288 25 I C -1.306 175.022 176.117 0.352 0.000 1.048 25 I CA -0.710 60.788 61.300 0.328 0.000 1.062 25 I CB 1.992 40.149 38.000 0.262 0.000 1.238 25 I HN 0.542 nan 8.210 nan 0.000 0.426 26 L N 7.350 128.765 121.223 0.321 0.000 2.305 26 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 26 L C -0.721 176.267 176.870 0.196 0.000 1.013 26 L CA -0.114 54.878 54.840 0.254 0.000 0.819 26 L CB 1.031 43.299 42.059 0.348 0.000 1.227 26 L HN 0.533 nan 8.230 nan 0.000 0.417 27 R N 4.543 125.148 120.500 0.175 0.000 2.494 27 R HA 0.367 4.707 4.340 -0.001 0.000 0.305 27 R C -2.031 174.377 176.300 0.180 0.000 0.959 27 R CA -0.695 55.502 56.100 0.163 0.000 0.864 27 R CB 1.760 32.171 30.300 0.184 0.000 1.159 27 R HN 0.788 nan 8.270 nan 0.000 0.446 28 Y N 3.306 123.621 120.300 0.024 0.000 2.329 28 Y HA 0.239 4.788 4.550 -0.000 0.000 0.328 28 Y C -0.062 175.841 175.900 0.006 0.000 0.992 28 Y CA -0.657 57.447 58.100 0.007 0.000 1.151 28 Y CB 1.082 39.546 38.460 0.006 0.000 1.150 28 Y HN 0.752 nan 8.280 nan 0.000 0.450 29 R N 4.695 124.867 120.500 -0.546 0.000 3.301 29 R HA -0.266 4.074 4.340 -0.001 0.000 0.249 29 R C 1.058 177.205 176.300 -0.256 0.000 0.964 29 R CA 1.278 57.080 56.100 -0.496 0.000 0.653 29 R CB -1.587 28.227 30.300 -0.810 0.000 1.043 29 R HN 1.344 nan 8.270 nan 0.000 0.454 30 G N -0.371 108.350 108.800 -0.131 0.000 2.253 30 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.251 30 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.251 30 G C 0.177 175.052 174.900 -0.041 0.000 0.998 30 G CA 0.437 45.494 45.100 -0.072 0.000 0.621 30 G HN 0.512 nan 8.290 nan 0.000 0.524 31 R N 1.476 121.954 120.500 -0.037 0.000 2.340 31 R HA 0.500 4.839 4.340 -0.001 0.000 0.300 31 R C -0.526 175.802 176.300 0.046 0.000 1.069 31 R CA -0.132 55.975 56.100 0.011 0.000 0.984 31 R CB 0.323 30.650 30.300 0.044 0.000 1.003 31 R HN 0.436 nan 8.270 nan 0.000 0.459 32 E N 3.529 123.745 120.200 0.027 0.000 2.183 32 E HA 0.226 4.575 4.350 -0.001 0.000 0.271 32 E C -1.111 175.486 176.600 -0.005 0.000 0.919 32 E CA -0.767 55.652 56.400 0.031 0.000 0.781 32 E CB 2.318 32.025 29.700 0.012 0.000 1.140 32 E HN 0.329 nan 8.360 nan 0.000 0.402 33 K N 1.827 122.223 120.400 -0.007 0.000 2.323 33 K HA 0.360 4.679 4.320 -0.001 0.000 0.259 33 K C -1.167 175.265 176.600 -0.280 0.000 0.947 33 K CA -0.370 55.823 56.287 -0.157 0.000 0.819 33 K CB 1.605 34.052 32.500 -0.089 0.000 1.109 33 K HN 0.392 nan 8.250 nan 0.000 0.429 34 T N 3.547 117.842 114.554 -0.431 0.000 2.859 34 T HA 0.551 4.901 4.350 -0.001 0.000 0.281 34 T C -0.984 173.364 174.700 -0.586 0.000 1.005 34 T CA -0.375 61.533 62.100 -0.320 0.000 1.025 34 T CB 0.422 69.209 68.868 -0.136 0.000 0.977 34 T HN 0.289 nan 8.240 nan 0.000 0.458 35 F N 1.402 121.422 119.950 0.118 0.000 2.569 35 F HA 0.672 5.198 4.527 -0.001 0.000 0.312 35 F C 0.288 176.185 175.800 0.161 0.000 1.109 35 F CA -0.745 57.358 58.000 0.172 0.000 0.919 35 F CB 2.253 41.410 39.000 0.262 0.000 1.211 35 F HN 0.642 nan 8.300 nan 0.000 0.446 36 S N 1.624 117.427 115.700 0.172 0.000 2.558 36 S HA 0.948 5.417 4.470 -0.001 0.000 0.277 36 S C -1.525 172.816 174.600 -0.431 0.000 1.143 36 S CA -0.543 57.515 58.200 -0.237 0.000 0.865 36 S CB 1.644 64.777 63.200 -0.110 0.000 1.102 36 S HN 1.533 nan 8.310 nan 0.000 0.454 37 A N 0.811 123.149 122.820 -0.804 0.000 2.594 37 A HA 0.923 5.243 4.320 -0.001 0.000 0.296 37 A C -0.215 177.145 177.584 -0.373 0.000 1.061 37 A CA -0.362 51.375 52.037 -0.500 0.000 0.689 37 A CB 1.029 19.820 19.000 -0.347 0.000 1.280 37 A HN 1.959 nan 8.150 nan 0.000 0.406 38 G N -0.090 108.521 108.800 -0.314 0.000 2.452 38 G HA2 0.629 4.588 3.960 -0.001 0.000 0.324 38 G HA3 0.629 4.588 3.960 -0.001 0.000 0.324 38 G C -1.551 173.168 174.900 -0.301 0.000 1.214 38 G CA -0.361 44.644 45.100 -0.158 0.000 0.947 38 G HN 0.502 nan 8.290 nan 0.000 0.478 39 Y N 0.328 120.619 120.300 -0.016 0.000 2.446 39 Y HA 0.342 4.891 4.550 -0.001 0.000 0.345 39 Y C 1.837 177.733 175.900 -0.006 0.000 0.984 39 Y CA -0.402 57.700 58.100 0.003 0.000 1.058 39 Y CB 2.421 40.893 38.460 0.020 0.000 1.220 39 Y HN 0.684 nan 8.280 nan 0.000 0.455 40 T N -0.956 113.671 114.554 0.121 0.000 2.788 40 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 40 T C 0.703 175.445 174.700 0.071 0.000 1.044 40 T CA 1.029 63.173 62.100 0.073 0.000 1.139 40 T CB 0.053 68.955 68.868 0.056 0.000 0.867 40 T HN 0.540 nan 8.240 nan 0.000 0.454 41 R N 0.210 120.764 120.500 0.090 0.000 2.539 41 R HA 0.524 4.863 4.340 -0.001 0.000 0.295 41 R C -1.148 175.111 176.300 -0.068 0.000 1.138 41 R CA -0.206 55.916 56.100 0.037 0.000 0.936 41 R CB 1.769 32.128 30.300 0.099 0.000 1.182 41 R HN 0.253 nan 8.270 nan 0.000 0.459 42 T N 0.701 115.120 114.554 -0.226 0.000 2.612 42 T HA 0.542 4.891 4.350 -0.001 0.000 0.296 42 T C -1.235 173.168 174.700 -0.494 0.000 1.148 42 T CA -0.075 61.744 62.100 -0.469 0.000 1.077 42 T CB 1.442 70.158 68.868 -0.253 0.000 1.591 42 T HN 0.613 nan 8.240 nan 0.000 0.479 43 T N -0.416 113.882 114.554 -0.427 0.000 2.901 43 T HA 0.450 4.800 4.350 -0.001 0.000 0.293 43 T C 0.761 175.348 174.700 -0.187 0.000 1.084 43 T CA -0.563 61.362 62.100 -0.291 0.000 1.008 43 T CB 1.568 70.261 68.868 -0.292 0.000 1.170 43 T HN 0.512 nan 8.240 nan 0.000 0.509 44 N N 0.861 119.479 118.700 -0.136 0.000 2.104 44 N HA -0.123 4.616 4.740 -0.001 0.000 0.190 44 N C 1.593 177.032 175.510 -0.118 0.000 1.024 44 N CA 2.097 55.095 53.050 -0.086 0.000 0.853 44 N CB -0.501 37.954 38.487 -0.053 0.000 1.008 44 N HN 0.697 nan 8.380 nan 0.000 0.424 45 N N -0.415 118.141 118.700 -0.240 0.000 2.069 45 N HA -0.121 4.619 4.740 -0.001 0.000 0.191 45 N C 1.667 177.040 175.510 -0.229 0.000 1.031 45 N CA 0.937 53.734 53.050 -0.422 0.000 0.852 45 N CB -0.069 37.825 38.487 -0.988 0.000 1.018 45 N HN 0.254 nan 8.380 nan 0.000 0.423 46 R N 0.234 120.611 120.500 -0.206 0.000 2.096 46 R HA 0.006 4.345 4.340 -0.001 0.000 0.235 46 R C 2.145 178.356 176.300 -0.148 0.000 1.127 46 R CA 1.033 57.033 56.100 -0.166 0.000 0.968 46 R CB -0.115 30.079 30.300 -0.175 0.000 0.861 46 R HN 0.258 nan 8.270 nan 0.000 0.440 47 M N 0.122 119.660 119.600 -0.103 0.000 2.159 47 M HA -0.066 4.414 4.480 -0.001 0.000 0.263 47 M C 2.449 178.760 176.300 0.019 0.000 1.063 47 M CA 1.444 56.742 55.300 -0.003 0.000 1.110 47 M CB -0.963 31.678 32.600 0.069 0.000 1.374 47 M HN 0.182 nan 8.290 nan 0.000 0.411 48 A N 0.419 123.249 122.820 0.017 0.000 1.908 48 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 48 A C 2.316 179.903 177.584 0.006 0.000 1.181 48 A CA 1.383 53.456 52.037 0.060 0.000 0.627 48 A CB -0.886 18.180 19.000 0.111 0.000 0.818 48 A HN 0.473 nan 8.150 nan 0.000 0.445 49 L N -2.058 119.118 121.223 -0.079 0.000 2.072 49 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 49 L C 2.727 179.486 176.870 -0.185 0.000 1.079 49 L CA 1.473 56.207 54.840 -0.177 0.000 0.752 49 L CB -0.416 41.446 42.059 -0.329 0.000 0.906 49 L HN 0.400 nan 8.230 nan 0.000 0.436 50 M N 0.203 119.665 119.600 -0.229 0.000 2.149 50 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 50 M C 2.291 178.245 176.300 -0.575 0.000 1.064 50 M CA 1.964 57.036 55.300 -0.381 0.000 1.102 50 M CB -0.542 31.820 32.600 -0.396 0.000 1.369 50 M HN 0.215 nan 8.290 nan 0.000 0.408 51 A N -0.551 122.022 122.820 -0.412 0.000 1.883 51 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 51 A C 2.348 179.822 177.584 -0.183 0.000 1.186 51 A CA 2.211 54.081 52.037 -0.278 0.000 0.624 51 A CB -1.389 17.645 19.000 0.058 0.000 0.822 51 A HN 0.596 nan 8.150 nan 0.000 0.444 52 A N -0.346 122.415 122.820 -0.098 0.000 1.898 52 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 52 A C 2.126 179.641 177.584 -0.115 0.000 1.181 52 A CA 1.395 53.403 52.037 -0.049 0.000 0.620 52 A CB -0.565 18.489 19.000 0.089 0.000 0.819 52 A HN 0.484 nan 8.150 nan 0.000 0.442 53 I N -0.489 119.993 120.570 -0.146 0.000 2.142 53 I HA -0.227 3.942 4.170 -0.001 0.000 0.240 53 I C 2.385 178.374 176.117 -0.213 0.000 1.078 53 I CA 1.255 62.469 61.300 -0.143 0.000 1.343 53 I CB -0.353 37.560 38.000 -0.144 0.000 1.046 53 I HN 0.152 nan 8.210 nan 0.000 0.405 54 V N 1.000 120.719 119.914 -0.325 0.000 2.287 54 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 54 V C 2.678 178.403 176.094 -0.615 0.000 1.053 54 V CA 2.134 64.184 62.300 -0.417 0.000 1.027 54 V CB -1.080 30.470 31.823 -0.456 0.000 0.646 54 V HN 0.521 nan 8.190 nan 0.000 0.447 55 A N -0.488 121.998 122.820 -0.558 0.000 1.902 55 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 55 A C 2.217 179.610 177.584 -0.319 0.000 1.181 55 A CA 1.757 53.477 52.037 -0.528 0.000 0.623 55 A CB -0.515 18.358 19.000 -0.212 0.000 0.818 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 L N -0.639 120.446 121.223 -0.230 0.000 2.056 56 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 56 L C 2.398 179.222 176.870 -0.076 0.000 1.078 56 L CA 1.491 56.237 54.840 -0.157 0.000 0.749 56 L CB -0.516 41.495 42.059 -0.081 0.000 0.901 56 L HN 0.454 nan 8.230 nan 0.000 0.433 57 E N -0.025 120.117 120.200 -0.095 0.000 2.409 57 E HA -0.122 4.228 4.350 -0.001 0.000 0.198 57 E C 1.972 178.548 176.600 -0.040 0.000 1.024 57 E CA 0.668 57.044 56.400 -0.041 0.000 0.861 57 E CB -0.021 29.644 29.700 -0.058 0.000 0.788 57 E HN 0.476 nan 8.360 nan 0.000 0.521 58 A N 0.804 123.563 122.820 -0.101 0.000 2.169 58 A HA 0.054 4.374 4.320 -0.001 0.000 0.212 58 A C 0.992 178.592 177.584 0.028 0.000 1.153 58 A CA 0.023 52.050 52.037 -0.017 0.000 0.756 58 A CB -0.068 18.936 19.000 0.006 0.000 0.813 58 A HN 0.086 nan 8.150 nan 0.000 0.471 59 L N 0.764 121.988 121.223 0.001 0.000 2.361 59 L HA 0.136 4.475 4.340 -0.001 0.000 0.278 59 L C 0.819 177.739 176.870 0.083 0.000 1.113 59 L CA -0.654 54.194 54.840 0.013 0.000 0.849 59 L CB 0.782 42.786 42.059 -0.092 0.000 1.155 59 L HN 0.123 nan 8.230 nan 0.000 0.452 60 K N 2.741 123.166 120.400 0.041 0.000 2.426 60 K HA 0.064 4.383 4.320 -0.001 0.000 0.193 60 K C 0.257 176.868 176.600 0.018 0.000 1.028 60 K CA 0.373 56.677 56.287 0.028 0.000 1.047 60 K CB 0.111 32.611 32.500 0.001 0.000 0.821 60 K HN 0.750 nan 8.250 nan 0.000 0.513 61 E N -0.871 119.362 120.200 0.054 0.000 2.433 61 E HA 0.255 4.604 4.350 -0.001 0.000 0.278 61 E C -1.148 175.566 176.600 0.191 0.000 0.976 61 E CA -0.838 55.573 56.400 0.019 0.000 0.793 61 E CB 0.721 30.396 29.700 -0.043 0.000 1.311 61 E HN 0.098 nan 8.360 nan 0.000 0.460 62 H N -0.301 118.791 119.070 0.037 0.000 3.004 62 H HA 0.179 4.735 4.556 -0.001 0.000 0.316 62 H C -0.535 174.889 175.328 0.160 0.000 1.014 62 H CA -0.335 55.751 56.048 0.064 0.000 1.454 62 H CB 0.396 30.140 29.762 -0.029 0.000 1.472 62 H HN 0.337 nan 8.280 nan 0.000 0.571 63 C N 2.721 122.304 119.300 0.473 0.000 2.848 63 C HA 0.211 4.671 4.460 -0.001 0.000 0.317 63 C C 0.253 175.282 174.990 0.065 0.000 1.260 63 C CA -0.855 58.248 59.018 0.142 0.000 1.656 63 C CB 1.852 29.564 27.740 -0.046 0.000 2.174 63 C HN 0.790 nan 8.230 nan 0.000 0.479 64 E N 1.104 121.302 120.200 -0.003 0.000 2.081 64 E HA 0.524 4.873 4.350 -0.001 0.000 0.281 64 E C -1.359 175.181 176.600 -0.099 0.000 0.986 64 E CA -0.043 56.334 56.400 -0.038 0.000 0.796 64 E CB 0.696 30.381 29.700 -0.025 0.000 1.085 64 E HN 0.496 nan 8.360 nan 0.000 0.398 65 V N 6.516 126.335 119.914 -0.160 0.000 2.459 65 V HA 0.355 4.475 4.120 -0.001 0.000 0.295 65 V C 0.053 175.963 176.094 -0.307 0.000 1.029 65 V CA -0.831 61.320 62.300 -0.249 0.000 0.874 65 V CB 1.617 33.239 31.823 -0.334 0.000 0.985 65 V HN 0.687 nan 8.190 nan 0.000 0.438 66 I N 5.825 126.208 120.570 -0.312 0.000 2.330 66 I HA 0.495 4.664 4.170 -0.001 0.000 0.286 66 I C -0.903 174.937 176.117 -0.461 0.000 1.025 66 I CA -0.505 60.584 61.300 -0.352 0.000 1.197 66 I CB 0.803 38.644 38.000 -0.264 0.000 1.358 66 I HN 0.596 nan 8.210 nan 0.000 0.467 67 L N 7.262 128.141 121.223 -0.574 0.000 2.262 67 L HA 0.394 4.733 4.340 -0.001 0.000 0.288 67 L C -0.079 176.559 176.870 -0.387 0.000 1.035 67 L CA -0.089 54.406 54.840 -0.575 0.000 0.820 67 L CB 1.363 42.880 42.059 -0.903 0.000 1.204 67 L HN 0.614 nan 8.230 nan 0.000 0.424 68 S N 3.364 118.869 115.700 -0.325 0.000 2.442 68 S HA 0.622 5.091 4.470 -0.001 0.000 0.297 68 S C -0.440 174.226 174.600 0.110 0.000 1.131 68 S CA -0.264 57.876 58.200 -0.101 0.000 1.092 68 S CB 0.995 64.137 63.200 -0.097 0.000 0.998 68 S HN 0.712 nan 8.310 nan 0.000 0.478 69 T N 2.148 116.833 114.554 0.218 0.000 2.932 69 T HA 0.344 4.693 4.350 -0.001 0.000 0.318 69 T C -0.615 174.288 174.700 0.338 0.000 1.265 69 T CA -0.633 61.650 62.100 0.305 0.000 1.036 69 T CB 1.358 70.454 68.868 0.380 0.000 1.209 69 T HN 0.722 nan 8.240 nan 0.000 0.484 70 D N 1.797 122.355 120.400 0.262 0.000 2.363 70 D HA 0.111 4.751 4.640 -0.001 0.000 0.214 70 D C 0.578 176.987 176.300 0.182 0.000 1.093 70 D CA -0.227 53.900 54.000 0.212 0.000 0.837 70 D CB 0.261 41.153 40.800 0.154 0.000 0.948 70 D HN 0.311 nan 8.370 nan 0.000 0.507 71 S N 0.654 116.482 115.700 0.213 0.000 2.465 71 S HA 0.009 4.479 4.470 -0.001 0.000 0.280 71 S C 1.227 175.887 174.600 0.101 0.000 1.232 71 S CA -0.346 57.957 58.200 0.172 0.000 1.066 71 S CB 0.955 64.279 63.200 0.208 0.000 0.929 71 S HN 0.011 nan 8.310 nan 0.000 0.494 72 Q N 3.966 123.804 119.800 0.063 0.000 2.172 72 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 72 Q C 1.321 177.289 176.000 -0.052 0.000 0.964 72 Q CA 1.420 57.199 55.803 -0.040 0.000 0.855 72 Q CB -0.537 28.197 28.738 -0.007 0.000 0.918 72 Q HN 0.984 nan 8.270 nan 0.000 0.444 73 Y N 1.069 121.355 120.300 -0.022 0.000 2.145 73 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 73 Y C 2.181 178.111 175.900 0.050 0.000 1.145 73 Y CA 1.229 59.365 58.100 0.059 0.000 1.148 73 Y CB -0.219 38.344 38.460 0.173 0.000 0.981 73 Y HN -0.148 nan 8.280 nan 0.000 0.507 74 V N 1.052 121.022 119.914 0.093 0.000 2.343 74 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 74 V C 2.535 178.461 176.094 -0.281 0.000 1.051 74 V CA 2.233 64.563 62.300 0.050 0.000 1.036 74 V CB -0.778 31.138 31.823 0.156 0.000 0.654 74 V HN 0.359 nan 8.190 nan 0.000 0.451 75 R N -0.235 119.920 120.500 -0.574 0.000 2.080 75 R HA -0.235 4.105 4.340 -0.001 0.000 0.236 75 R C 2.465 178.123 176.300 -1.071 0.000 1.137 75 R CA 2.158 57.431 56.100 -1.378 0.000 0.943 75 R CB -0.333 29.163 30.300 -1.340 0.000 0.846 75 R HN 0.553 nan 8.270 nan 0.000 0.431 76 Q N -0.882 118.381 119.800 -0.894 0.000 2.096 76 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 76 Q C 1.945 176.980 176.000 -1.610 0.000 0.982 76 Q CA 1.784 56.921 55.803 -1.110 0.000 0.850 76 Q CB -0.226 27.894 28.738 -1.029 0.000 0.901 76 Q HN 0.589 nan 8.270 nan 0.000 0.422 77 G N 0.824 108.697 108.800 -1.544 0.000 2.404 77 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.215 77 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.215 77 G C 1.378 175.714 174.900 -0.940 0.000 1.174 77 G CA 0.502 44.745 45.100 -1.427 0.000 0.780 77 G HN 0.250 nan 8.290 nan 0.000 0.537 78 I N 2.037 122.256 120.570 -0.585 0.000 2.315 78 I HA -0.112 4.057 4.170 -0.001 0.000 0.248 78 I C 3.005 178.864 176.117 -0.429 0.000 1.117 78 I CA 2.030 63.086 61.300 -0.407 0.000 1.404 78 I CB -1.243 36.478 38.000 -0.465 0.000 1.071 78 I HN 0.382 nan 8.210 nan 0.000 0.419 79 T N -2.862 111.362 114.554 -0.549 0.000 3.057 79 T HA 0.048 4.398 4.350 -0.001 0.000 0.254 79 T C 1.531 175.961 174.700 -0.450 0.000 1.094 79 T CA 0.378 62.220 62.100 -0.430 0.000 1.088 79 T CB 0.240 68.850 68.868 -0.430 0.000 0.934 79 T HN 0.381 nan 8.240 nan 0.000 0.497 80 Q N -1.529 117.885 119.800 -0.644 0.000 2.342 80 Q HA 0.233 4.572 4.340 -0.001 0.000 0.261 80 Q C 1.163 176.905 176.000 -0.429 0.000 0.841 80 Q CA -0.151 55.329 55.803 -0.539 0.000 0.969 80 Q CB 0.577 28.948 28.738 -0.611 0.000 1.136 80 Q HN 0.519 nan 8.270 nan 0.000 0.528 81 W N -0.192 120.642 121.300 -0.776 0.000 2.893 81 W HA 0.234 4.893 4.660 -0.000 0.000 0.253 81 W C 1.745 177.325 176.519 -1.566 0.000 1.171 81 W CA -0.597 56.001 57.345 -1.245 0.000 1.480 81 W CB -0.765 27.659 29.460 -1.726 0.000 0.963 81 W HN 0.053 nan 8.180 nan 0.000 0.637 82 I N 1.278 121.223 120.570 -1.042 0.000 2.145 82 I HA -0.370 3.800 4.170 -0.001 0.000 0.244 82 I C 2.643 178.513 176.117 -0.410 0.000 1.075 82 I CA 2.396 63.293 61.300 -0.670 0.000 1.332 82 I CB -0.879 36.953 38.000 -0.281 0.000 1.033 82 I HN -0.029 nan 8.210 nan 0.000 0.410 83 H N 0.889 119.735 119.070 -0.374 0.000 2.319 83 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 83 H C 2.067 177.242 175.328 -0.255 0.000 1.092 83 H CA 2.348 58.246 56.048 -0.249 0.000 1.302 83 H CB -0.251 29.397 29.762 -0.191 0.000 1.373 83 H HN 0.399 nan 8.280 nan 0.000 0.497 84 N N -0.389 118.123 118.700 -0.314 0.000 2.120 84 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 84 N C 1.767 177.136 175.510 -0.235 0.000 1.024 84 N CA 1.138 54.019 53.050 -0.281 0.000 0.852 84 N CB -0.423 37.938 38.487 -0.210 0.000 1.003 84 N HN 0.462 nan 8.380 nan 0.000 0.424 85 W N 2.105 123.125 121.300 -0.467 0.000 2.333 85 W HA -0.043 4.616 4.660 -0.001 0.000 0.316 85 W C 2.162 178.131 176.519 -0.917 0.000 1.215 85 W CA 0.581 57.510 57.345 -0.692 0.000 1.278 85 W CB -0.930 27.949 29.460 -0.969 0.000 1.154 85 W HN 0.151 nan 8.180 nan 0.000 0.486 86 K N -0.036 119.942 120.400 -0.703 0.000 2.152 86 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 86 K C 2.129 178.558 176.600 -0.285 0.000 1.048 86 K CA 1.656 57.629 56.287 -0.524 0.000 0.933 86 K CB -0.488 31.852 32.500 -0.268 0.000 0.721 86 K HN 0.044 nan 8.250 nan 0.000 0.447 87 A N 1.074 123.713 122.820 -0.303 0.000 2.072 87 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 87 A C 1.575 179.078 177.584 -0.135 0.000 1.156 87 A CA 0.616 52.522 52.037 -0.217 0.000 0.701 87 A CB 0.045 18.874 19.000 -0.286 0.000 0.816 87 A HN 0.149 nan 8.150 nan 0.000 0.458 88 R N -1.091 119.329 120.500 -0.134 0.000 2.507 88 R HA 0.261 4.601 4.340 -0.001 0.000 0.298 88 R C 0.856 177.139 176.300 -0.027 0.000 0.999 88 R CA 0.399 56.460 56.100 -0.065 0.000 1.082 88 R CB 0.156 30.431 30.300 -0.041 0.000 1.246 88 R HN 0.549 nan 8.270 nan 0.000 0.553 89 G N 1.138 109.928 108.800 -0.016 0.000 2.198 89 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 89 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 89 G C -0.385 174.665 174.900 0.250 0.000 1.025 89 G CA 0.152 45.328 45.100 0.127 0.000 0.769 89 G HN 0.544 nan 8.290 nan 0.000 0.507 90 W N -1.735 119.555 121.300 -0.015 0.000 5.158 90 W HA -0.160 4.499 4.660 -0.001 0.000 0.393 90 W C 0.722 177.112 176.519 -0.215 0.000 1.508 90 W CA 1.122 58.386 57.345 -0.134 0.000 0.901 90 W CB -1.691 27.689 29.460 -0.134 0.000 2.676 90 W HN 0.553 nan 8.180 nan 0.000 1.392 91 K N -0.776 119.604 120.400 -0.032 0.000 2.444 91 K HA 0.612 4.932 4.320 -0.001 0.000 0.252 91 K C 0.880 177.450 176.600 -0.050 0.000 0.993 91 K CA -0.388 55.868 56.287 -0.052 0.000 0.847 91 K CB 1.996 34.490 32.500 -0.011 0.000 1.340 91 K HN -0.086 nan 8.250 nan 0.000 0.446 92 T N -1.946 112.575 114.554 -0.055 0.000 2.889 92 T HA 0.230 4.580 4.350 -0.001 0.000 0.340 92 T C 1.399 176.088 174.700 -0.018 0.000 1.145 92 T CA 0.177 62.258 62.100 -0.032 0.000 0.986 92 T CB 0.349 69.187 68.868 -0.050 0.000 1.461 92 T HN 0.559 nan 8.240 nan 0.000 0.541 93 A N 1.288 124.095 122.820 -0.022 0.000 1.855 93 A HA 0.036 4.355 4.320 -0.001 0.000 0.215 93 A C 1.529 179.101 177.584 -0.019 0.000 1.191 93 A CA 1.501 53.526 52.037 -0.019 0.000 0.613 93 A CB -1.170 17.817 19.000 -0.022 0.000 0.829 93 A HN 0.942 nan 8.150 nan 0.000 0.442 94 D N -0.076 120.311 120.400 -0.021 0.000 3.134 94 D HA 0.143 4.782 4.640 -0.001 0.000 0.248 94 D C -0.547 175.742 176.300 -0.019 0.000 1.273 94 D CA -0.488 53.500 54.000 -0.019 0.000 0.904 94 D CB -0.445 40.344 40.800 -0.018 0.000 1.089 94 D HN 0.078 nan 8.370 nan 0.000 0.478 95 K N 0.797 121.186 120.400 -0.018 0.000 4.116 95 K HA -0.250 4.070 4.320 -0.001 0.000 0.277 95 K C -0.434 176.153 176.600 -0.022 0.000 0.835 95 K CA 0.817 57.093 56.287 -0.017 0.000 0.740 95 K CB -1.436 31.057 32.500 -0.012 0.000 1.714 95 K HN 0.570 nan 8.250 nan 0.000 0.433 96 K N 0.197 120.578 120.400 -0.032 0.000 2.435 96 K HA 0.409 4.728 4.320 -0.001 0.000 0.251 96 K C -2.662 173.904 176.600 -0.056 0.000 0.954 96 K CA -2.384 53.880 56.287 -0.038 0.000 0.820 96 K CB 2.111 34.588 32.500 -0.039 0.000 1.292 96 K HN -0.181 nan 8.250 nan 0.000 0.436 97 P HA -0.072 nan 4.420 nan 0.000 0.264 97 P C -0.455 176.775 177.300 -0.117 0.000 1.193 97 P CA -0.403 62.652 63.100 -0.075 0.000 0.763 97 P CB 0.384 32.050 31.700 -0.058 0.000 0.810 98 V N 1.547 121.337 119.914 -0.207 0.000 2.715 98 V HA 0.184 4.303 4.120 -0.001 0.000 0.299 98 V C 0.520 176.515 176.094 -0.165 0.000 1.054 98 V CA -0.594 61.518 62.300 -0.313 0.000 1.077 98 V CB 0.346 31.671 31.823 -0.830 0.000 0.972 98 V HN 0.393 nan 8.190 nan 0.000 0.484 99 K N 3.921 124.278 120.400 -0.071 0.000 2.448 99 K HA 0.015 4.334 4.320 -0.001 0.000 0.278 99 K C 0.481 177.198 176.600 0.195 0.000 1.009 99 K CA 0.635 56.959 56.287 0.062 0.000 0.995 99 K CB -0.067 32.501 32.500 0.113 0.000 0.917 99 K HN 1.037 nan 8.250 nan 0.000 0.481 100 N N 1.427 120.237 118.700 0.183 0.000 2.741 100 N HA -0.209 4.530 4.740 -0.001 0.000 0.251 100 N C 0.776 176.439 175.510 0.255 0.000 1.112 100 N CA 0.892 54.082 53.050 0.234 0.000 0.750 100 N CB -1.656 37.042 38.487 0.351 0.000 1.119 100 N HN 0.460 nan 8.380 nan 0.000 0.561 101 V N 1.325 121.307 119.914 0.112 0.000 2.453 101 V HA -0.297 3.823 4.120 -0.001 0.000 0.252 101 V C 2.247 178.329 176.094 -0.020 0.000 1.068 101 V CA 2.834 65.150 62.300 0.027 0.000 1.070 101 V CB -0.144 31.625 31.823 -0.089 0.000 0.664 101 V HN 0.507 nan 8.190 nan 0.000 0.461 102 D N -0.287 120.100 120.400 -0.021 0.000 2.123 102 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 102 D C 1.996 178.271 176.300 -0.041 0.000 0.992 102 D CA 2.100 56.068 54.000 -0.054 0.000 0.833 102 D CB -0.596 40.182 40.800 -0.037 0.000 0.954 102 D HN 0.526 nan 8.370 nan 0.000 0.455 103 L N -1.625 119.589 121.223 -0.014 0.000 2.209 103 L HA 0.064 4.403 4.340 -0.001 0.000 0.207 103 L C 2.659 179.528 176.870 -0.001 0.000 1.094 103 L CA 0.426 55.230 54.840 -0.059 0.000 0.790 103 L CB -0.489 41.487 42.059 -0.138 0.000 0.932 103 L HN 0.032 nan 8.230 nan 0.000 0.447 104 W N 0.744 122.113 121.300 0.114 0.000 2.388 104 W HA -0.165 4.495 4.660 -0.001 0.000 0.294 104 W C 2.741 179.349 176.519 0.148 0.000 1.212 104 W CA 0.751 58.254 57.345 0.264 0.000 1.271 104 W CB -0.021 29.713 29.460 0.457 0.000 1.126 104 W HN 0.155 nan 8.180 nan 0.000 0.535 105 Q N -0.234 119.576 119.800 0.017 0.000 2.123 105 Q HA -0.175 4.164 4.340 -0.001 0.000 0.199 105 Q C 2.229 178.189 176.000 -0.067 0.000 0.966 105 Q CA 1.199 56.798 55.803 -0.340 0.000 0.845 105 Q CB -0.297 28.033 28.738 -0.681 0.000 0.907 105 Q HN 0.261 nan 8.270 nan 0.000 0.439 106 R N 0.430 120.912 120.500 -0.030 0.000 2.075 106 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 106 R C 2.187 178.521 176.300 0.055 0.000 1.126 106 R CA 0.913 57.009 56.100 -0.007 0.000 0.963 106 R CB -0.170 30.111 30.300 -0.031 0.000 0.858 106 R HN 0.192 nan 8.270 nan 0.000 0.435 107 L N 1.084 122.372 121.223 0.109 0.000 2.056 107 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 107 L C 1.676 178.701 176.870 0.257 0.000 1.078 107 L CA 2.238 57.180 54.840 0.170 0.000 0.749 107 L CB -0.681 41.499 42.059 0.203 0.000 0.901 107 L HN 0.189 nan 8.230 nan 0.000 0.433 108 D N -0.619 119.987 120.400 0.344 0.000 2.144 108 D HA -0.180 4.460 4.640 -0.001 0.000 0.199 108 D C 2.089 178.532 176.300 0.239 0.000 0.984 108 D CA 1.376 55.603 54.000 0.379 0.000 0.834 108 D CB 0.015 41.153 40.800 0.563 0.000 0.955 108 D HN 0.458 nan 8.370 nan 0.000 0.465 109 A N 0.389 123.303 122.820 0.157 0.000 1.898 109 A HA 0.091 4.411 4.320 -0.001 0.000 0.216 109 A C 2.380 180.010 177.584 0.077 0.000 1.181 109 A CA 2.066 54.159 52.037 0.094 0.000 0.620 109 A CB -1.047 17.979 19.000 0.044 0.000 0.819 109 A HN 0.313 nan 8.150 nan 0.000 0.442 110 A N -0.180 122.693 122.820 0.088 0.000 1.877 110 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 110 A C 2.159 179.818 177.584 0.126 0.000 1.186 110 A CA 1.476 53.567 52.037 0.090 0.000 0.620 110 A CB -0.651 18.395 19.000 0.077 0.000 0.822 110 A HN 0.463 nan 8.150 nan 0.000 0.443 111 L N -0.583 120.730 121.223 0.150 0.000 2.083 111 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 111 L C 2.696 179.620 176.870 0.090 0.000 1.083 111 L CA 0.996 55.928 54.840 0.153 0.000 0.752 111 L CB -0.719 41.485 42.059 0.241 0.000 0.899 111 L HN 0.504 nan 8.230 nan 0.000 0.433 112 G N -1.215 107.627 108.800 0.070 0.000 2.535 112 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 112 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 112 G C 1.405 176.225 174.900 -0.133 0.000 1.122 112 G CA 0.163 45.266 45.100 0.005 0.000 0.769 112 G HN 0.275 nan 8.290 nan 0.000 0.549 113 Q N 0.215 119.880 119.800 -0.225 0.000 2.360 113 Q HA 0.151 4.490 4.340 -0.001 0.000 0.202 113 Q C 0.009 175.440 176.000 -0.948 0.000 0.915 113 Q CA 0.368 55.842 55.803 -0.548 0.000 0.943 113 Q CB 0.248 28.693 28.738 -0.487 0.000 1.064 113 Q HN 0.604 nan 8.270 nan 0.000 0.511 114 H N -1.083 117.886 119.070 -0.169 0.000 2.990 114 H HA 0.311 4.867 4.556 -0.001 0.000 0.343 114 H C -0.539 174.711 175.328 -0.130 0.000 1.270 114 H CA -0.715 55.245 56.048 -0.146 0.000 1.118 114 H CB 0.905 30.602 29.762 -0.107 0.000 1.861 114 H HN -0.158 nan 8.280 nan 0.000 0.544 115 Q N 1.802 121.618 119.800 0.028 0.000 2.377 115 Q HA 0.290 4.629 4.340 -0.001 0.000 0.249 115 Q C -0.029 175.928 176.000 -0.071 0.000 1.005 115 Q CA -0.398 55.390 55.803 -0.025 0.000 0.912 115 Q CB 0.733 29.456 28.738 -0.024 0.000 1.223 115 Q HN 0.329 nan 8.270 nan 0.000 0.459 116 I N 2.024 122.534 120.570 -0.100 0.000 2.385 116 I HA 0.341 4.511 4.170 -0.001 0.000 0.294 116 I C 0.340 176.312 176.117 -0.242 0.000 0.988 116 I CA -0.406 60.745 61.300 -0.248 0.000 1.265 116 I CB 1.209 39.014 38.000 -0.325 0.000 1.388 116 I HN 0.340 nan 8.210 nan 0.000 0.480 117 K N 6.027 126.211 120.400 -0.360 0.000 2.579 117 K HA 0.326 4.646 4.320 -0.001 0.000 0.250 117 K C -1.666 174.694 176.600 -0.399 0.000 0.952 117 K CA -0.466 55.671 56.287 -0.249 0.000 0.857 117 K CB 1.036 33.434 32.500 -0.170 0.000 1.123 117 K HN 0.376 nan 8.250 nan 0.000 0.433 118 W N 2.553 123.642 121.300 -0.353 0.000 2.261 118 W HA 0.215 4.875 4.660 -0.001 0.000 0.323 118 W C 0.248 176.323 176.519 -0.740 0.000 1.243 118 W CA -0.207 56.725 57.345 -0.689 0.000 1.210 118 W CB 0.889 29.676 29.460 -1.122 0.000 1.149 118 W HN 0.478 nan 8.180 nan 0.000 0.562 119 E N 3.196 123.109 120.200 -0.478 0.000 2.331 119 E HA 0.191 4.541 4.350 -0.001 0.000 0.243 119 E C -1.600 174.884 176.600 -0.193 0.000 0.925 119 E CA -0.682 55.547 56.400 -0.285 0.000 0.760 119 E CB 0.349 29.982 29.700 -0.113 0.000 1.254 119 E HN 0.491 nan 8.360 nan 0.000 0.419 120 W N 5.342 126.721 121.300 0.131 0.000 2.387 120 W HA 0.279 4.938 4.660 -0.000 0.000 0.310 120 W C 0.509 177.067 176.519 0.065 0.000 1.181 120 W CA -0.978 56.421 57.345 0.089 0.000 1.333 120 W CB 0.681 30.160 29.460 0.031 0.000 1.286 120 W HN 0.184 nan 8.180 nan 0.000 0.455 121 V N 0.942 121.021 119.914 0.276 0.000 2.997 121 V HA 0.599 4.718 4.120 -0.001 0.000 0.311 121 V C 0.003 176.174 176.094 0.128 0.000 1.066 121 V CA -1.248 61.143 62.300 0.153 0.000 1.039 121 V CB 1.344 33.230 31.823 0.105 0.000 1.081 121 V HN 0.352 nan 8.190 nan 0.000 0.467 122 K N 0.791 121.234 120.400 0.071 0.000 2.340 122 K HA 0.727 5.046 4.320 -0.001 0.000 0.244 122 K C 0.269 176.889 176.600 0.033 0.000 0.973 122 K CA 0.351 56.669 56.287 0.053 0.000 0.828 122 K CB 1.543 34.067 32.500 0.041 0.000 1.226 122 K HN 1.669 nan 8.250 nan 0.000 0.437 126 G N -0.312 108.436 108.800 -0.087 0.000 2.599 126 G HA2 0.499 4.459 3.960 -0.001 0.000 0.264 126 G HA3 0.499 4.459 3.960 -0.001 0.000 0.264 126 G C -0.176 174.618 174.900 -0.177 0.000 1.200 126 G CA -0.223 44.802 45.100 -0.125 0.000 0.896 126 G HN 0.367 nan 8.290 nan 0.000 0.536 127 H N 0.182 119.295 119.070 0.071 0.000 2.499 127 H HA 0.190 4.745 4.556 -0.001 0.000 0.352 127 H C -1.399 173.888 175.328 -0.068 0.000 1.237 127 H CA -1.731 54.322 56.048 0.009 0.000 1.343 127 H CB 1.325 31.101 29.762 0.024 0.000 1.578 127 H HN 0.151 nan 8.280 nan 0.000 0.577 128 P HA -0.117 nan 4.420 nan 0.000 0.216 128 P C 0.951 178.174 177.300 -0.128 0.000 1.150 128 P CA 1.329 64.402 63.100 -0.045 0.000 0.837 128 P CB 0.388 32.056 31.700 -0.053 0.000 0.786 129 E N -0.627 119.387 120.200 -0.309 0.000 2.110 129 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 129 E C 1.674 178.115 176.600 -0.266 0.000 0.988 129 E CA 1.282 57.364 56.400 -0.531 0.000 0.804 129 E CB -0.920 27.847 29.700 -1.555 0.000 0.745 129 E HN 0.365 nan 8.360 nan 0.000 0.458 130 N N 0.460 119.106 118.700 -0.091 0.000 2.188 130 N HA -0.131 4.609 4.740 -0.001 0.000 0.184 130 N C 1.443 176.991 175.510 0.062 0.000 1.018 130 N CA 1.189 54.303 53.050 0.107 0.000 0.858 130 N CB 0.005 38.601 38.487 0.182 0.000 0.989 130 N HN 0.222 nan 8.380 nan 0.000 0.426 131 E N 0.217 120.429 120.200 0.020 0.000 2.077 131 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 131 E C 1.892 178.500 176.600 0.014 0.000 0.989 131 E CA 0.705 57.116 56.400 0.019 0.000 0.800 131 E CB 0.011 29.713 29.700 0.003 0.000 0.746 131 E HN 0.162 nan 8.360 nan 0.000 0.452 132 R N 1.073 121.567 120.500 -0.011 0.000 2.096 132 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 132 R C 2.097 178.414 176.300 0.029 0.000 1.127 132 R CA 1.398 57.494 56.100 -0.007 0.000 0.968 132 R CB -0.976 29.301 30.300 -0.039 0.000 0.861 132 R HN 0.200 nan 8.270 nan 0.000 0.440 133 C N 0.186 119.521 119.300 0.059 0.000 2.425 133 C HA 0.011 4.471 4.460 -0.001 0.000 0.277 133 C C 2.422 177.471 174.990 0.099 0.000 1.280 133 C CA 1.135 60.220 59.018 0.111 0.000 1.744 133 C CB -1.332 26.510 27.740 0.171 0.000 1.989 133 C HN 0.649 nan 8.230 nan 0.000 0.491 134 N N 0.878 119.627 118.700 0.082 0.000 2.166 134 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 134 N C 1.646 177.186 175.510 0.049 0.000 1.019 134 N CA 1.475 54.568 53.050 0.071 0.000 0.856 134 N CB -0.182 38.342 38.487 0.062 0.000 0.993 134 N HN 0.575 nan 8.380 nan 0.000 0.426 135 E N -0.084 120.137 120.200 0.036 0.000 2.077 135 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 135 E C 2.004 178.615 176.600 0.017 0.000 0.989 135 E CA 0.914 57.326 56.400 0.020 0.000 0.800 135 E CB -0.150 29.556 29.700 0.010 0.000 0.746 135 E HN 0.390 nan 8.360 nan 0.000 0.452 136 L N 0.770 122.008 121.223 0.025 0.000 2.017 136 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 136 L C 2.632 179.507 176.870 0.007 0.000 1.073 136 L CA 1.120 55.969 54.840 0.015 0.000 0.745 136 L CB -0.513 41.569 42.059 0.038 0.000 0.894 136 L HN 0.152 nan 8.230 nan 0.000 0.432 137 A N 0.206 123.049 122.820 0.040 0.000 1.877 137 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 137 A C 2.380 179.978 177.584 0.024 0.000 1.186 137 A CA 1.567 53.630 52.037 0.043 0.000 0.620 137 A CB -0.474 18.582 19.000 0.093 0.000 0.822 137 A HN 0.335 nan 8.150 nan 0.000 0.443 138 R N -0.540 119.975 120.500 0.025 0.000 2.115 138 R HA -0.005 4.335 4.340 -0.001 0.000 0.230 138 R C 2.406 178.707 176.300 0.002 0.000 1.111 138 R CA 1.063 57.172 56.100 0.016 0.000 0.976 138 R CB -0.416 29.895 30.300 0.018 0.000 0.870 138 R HN 0.506 nan 8.270 nan 0.000 0.445 139 A N 1.283 124.099 122.820 -0.005 0.000 1.930 139 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 139 A C 2.344 179.911 177.584 -0.029 0.000 1.175 139 A CA 1.505 53.533 52.037 -0.016 0.000 0.627 139 A CB -0.477 18.512 19.000 -0.019 0.000 0.815 139 A HN 0.370 nan 8.150 nan 0.000 0.443 140 A N -0.076 122.720 122.820 -0.040 0.000 1.898 140 A HA 0.224 4.544 4.320 -0.001 0.000 0.216 140 A C 2.477 180.037 177.584 -0.039 0.000 1.181 140 A CA 1.823 53.820 52.037 -0.066 0.000 0.620 140 A CB -0.988 17.942 19.000 -0.117 0.000 0.819 140 A HN 1.038 nan 8.150 nan 0.000 0.442 141 A N -1.427 121.386 122.820 -0.011 0.000 1.972 141 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 141 A C 2.020 179.603 177.584 -0.002 0.000 1.169 141 A CA 2.083 54.125 52.037 0.007 0.000 0.635 141 A CB -0.397 18.614 19.000 0.018 0.000 0.810 141 A HN 0.462 nan 8.150 nan 0.000 0.446 142 M N -0.449 119.146 119.600 -0.008 0.000 2.618 142 M HA 0.131 4.610 4.480 -0.001 0.000 0.240 142 M C 0.593 176.884 176.300 -0.016 0.000 1.123 142 M CA 0.460 55.755 55.300 -0.009 0.000 1.060 142 M CB -0.471 32.124 32.600 -0.007 0.000 1.535 142 M HN 0.518 nan 8.290 nan 0.000 0.507 143 N N 0.670 119.355 118.700 -0.026 0.000 2.673 143 N HA 0.185 4.924 4.740 -0.001 0.000 0.265 143 N C -2.855 172.625 175.510 -0.051 0.000 1.709 143 N CA -0.980 52.049 53.050 -0.034 0.000 0.792 143 N CB 1.095 39.560 38.487 -0.037 0.000 1.286 143 N HN -0.001 nan 8.380 nan 0.000 0.506 144 P HA 0.092 nan 4.420 nan 0.000 0.271 144 P C 0.353 177.602 177.300 -0.086 0.000 1.216 144 P CA 0.326 63.386 63.100 -0.067 0.000 0.776 144 P CB 1.537 33.222 31.700 -0.025 0.000 0.881 145 T N -0.414 114.053 114.554 -0.145 0.000 3.087 145 T HA 0.335 4.685 4.350 -0.001 0.000 0.283 145 T C 0.443 175.050 174.700 -0.153 0.000 0.956 145 T CA -0.128 61.897 62.100 -0.126 0.000 0.894 145 T CB -0.083 68.714 68.868 -0.118 0.000 1.160 145 T HN 0.220 nan 8.240 nan 0.000 0.532 146 L N 0.778 121.850 121.223 -0.252 0.000 2.309 146 L HA 0.691 5.031 4.340 -0.001 0.000 0.261 146 L C -0.636 176.197 176.870 -0.062 0.000 1.021 146 L CA -1.192 53.503 54.840 -0.241 0.000 0.823 146 L CB 2.544 44.281 42.059 -0.538 0.000 1.366 146 L HN 0.139 nan 8.230 nan 0.000 0.423 147 E N 0.398 120.655 120.200 0.095 0.000 2.179 147 E HA 0.113 4.463 4.350 -0.001 0.000 0.275 147 E C -1.248 175.581 176.600 0.381 0.000 0.945 147 E CA -0.649 55.876 56.400 0.207 0.000 0.792 147 E CB 1.493 31.268 29.700 0.124 0.000 1.125 147 E HN 0.450 nan 8.360 nan 0.000 0.397 148 D N 3.709 124.326 120.400 0.362 0.000 2.517 148 D HA 0.008 4.647 4.640 -0.001 0.000 0.220 148 D C 0.944 177.340 176.300 0.159 0.000 1.158 148 D CA -0.054 54.060 54.000 0.189 0.000 0.992 148 D CB 0.473 41.267 40.800 -0.011 0.000 1.058 148 D HN 0.569 nan 8.370 nan 0.000 0.516 149 T N -0.526 114.113 114.554 0.141 0.000 2.881 149 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 149 T C 1.832 176.571 174.700 0.065 0.000 1.068 149 T CA 0.874 63.031 62.100 0.095 0.000 1.131 149 T CB -0.135 68.780 68.868 0.078 0.000 0.871 149 T HN 0.282 nan 8.240 nan 0.000 0.479 150 G N -0.409 108.427 108.800 0.060 0.000 2.813 150 G HA2 0.093 4.052 3.960 -0.001 0.000 0.209 150 G HA3 0.093 4.052 3.960 -0.001 0.000 0.209 150 G C 0.144 175.084 174.900 0.066 0.000 1.150 150 G CA -0.507 44.614 45.100 0.037 0.000 0.785 150 G HN 0.704 nan 8.290 nan 0.000 0.535 151 Y N 1.844 122.127 120.300 -0.028 0.000 2.436 151 Y HA 0.339 4.889 4.550 -0.001 0.000 0.343 151 Y C 0.309 176.202 175.900 -0.012 0.000 1.008 151 Y CA -0.795 57.290 58.100 -0.026 0.000 1.241 151 Y CB 0.498 38.939 38.460 -0.031 0.000 1.153 151 Y HN 0.063 nan 8.280 nan 0.000 0.521 152 Q N 6.234 125.704 119.800 -0.550 0.000 2.361 152 Q HA 0.220 4.559 4.340 -0.001 0.000 0.250 152 Q C -0.479 174.962 176.000 -0.933 0.000 1.023 152 Q CA -0.658 54.830 55.803 -0.524 0.000 0.915 152 Q CB 1.116 29.699 28.738 -0.257 0.000 1.238 152 Q HN 0.565 nan 8.270 nan 0.000 0.451 153 V N 3.686 123.118 119.914 -0.803 0.000 2.539 153 V HA -0.169 3.950 4.120 -0.001 0.000 0.300 153 V C 0.976 176.903 176.094 -0.280 0.000 1.019 153 V CA 1.026 62.980 62.300 -0.576 0.000 1.160 153 V CB -0.048 31.665 31.823 -0.183 0.000 0.901 153 V HN 0.825 nan 8.190 nan 0.000 0.481 154 E N 3.801 123.931 120.200 -0.115 0.000 2.481 154 E HA 0.262 4.612 4.350 -0.001 0.000 0.198 154 E C 0.749 177.368 176.600 0.032 0.000 1.027 154 E CA 0.005 56.398 56.400 -0.012 0.000 0.900 154 E CB 0.996 30.736 29.700 0.067 0.000 0.993 154 E HN 0.518 nan 8.360 nan 0.000 0.482 155 V N 0.000 119.948 119.914 0.057 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 155 V CA 0.000 62.336 62.300 0.060 0.000 1.235 155 V CB 0.000 31.840 31.823 0.028 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556