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 3kcr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 Q N 2.431 122.249 119.800 0.031 0.000 2.157 2 Q HA 0.399 4.739 4.340 -0.000 0.000 0.229 2 Q C -1.318 174.705 176.000 0.038 0.000 0.827 2 Q CA -0.421 55.401 55.803 0.032 0.000 1.055 2 Q CB 0.622 29.375 28.738 0.025 0.000 1.157 2 Q HN 0.461 nan 8.270 nan 0.000 0.482 3 V N 2.396 122.337 119.914 0.044 0.000 2.408 3 V HA 0.301 4.421 4.120 -0.000 0.000 0.267 3 V C 0.027 176.164 176.094 0.072 0.000 1.047 3 V CA -0.343 61.988 62.300 0.051 0.000 0.937 3 V CB 0.606 32.462 31.823 0.054 0.000 0.999 3 V HN 0.373 nan 8.190 nan 0.000 0.472 4 I N 5.689 126.317 120.570 0.098 0.000 2.359 4 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 4 I C 0.283 176.524 176.117 0.206 0.000 0.987 4 I CA -0.491 60.908 61.300 0.164 0.000 1.225 4 I CB 1.301 39.454 38.000 0.254 0.000 1.366 4 I HN 0.391 nan 8.210 nan 0.000 0.466 5 L N 5.487 126.811 121.223 0.168 0.000 2.483 5 L HA -0.044 4.296 4.340 -0.000 0.000 0.277 5 L C 0.697 177.703 176.870 0.228 0.000 1.248 5 L CA 0.343 55.270 54.840 0.145 0.000 0.825 5 L CB 0.374 42.475 42.059 0.070 0.000 1.096 5 L HN 0.598 nan 8.230 nan 0.000 0.512 6 L N -0.557 120.768 121.223 0.171 0.000 3.699 6 L HA 0.411 4.751 4.340 -0.000 0.000 0.344 6 L C -0.744 176.172 176.870 0.077 0.000 1.196 6 L CA 0.533 55.482 54.840 0.182 0.000 1.202 6 L CB 0.398 42.632 42.059 0.291 0.000 1.592 6 L HN 0.519 nan 8.230 nan 0.000 0.631 7 D N 0.117 120.550 120.400 0.055 0.000 2.661 7 D HA 0.320 4.960 4.640 -0.000 0.000 0.228 7 D C -0.789 175.522 176.300 0.018 0.000 1.210 7 D CA -0.554 53.463 54.000 0.028 0.000 0.826 7 D CB 2.033 42.846 40.800 0.021 0.000 1.542 7 D HN -0.251 nan 8.370 nan 0.000 0.447 8 K N 0.267 120.671 120.400 0.007 0.000 2.436 8 K HA 0.392 4.712 4.320 -0.000 0.000 0.275 8 K C -0.023 176.582 176.600 0.008 0.000 0.999 8 K CA -0.085 56.204 56.287 0.003 0.000 0.980 8 K CB 0.465 32.965 32.500 -0.000 0.000 0.919 8 K HN 0.314 nan 8.250 nan 0.000 0.484 9 V N -2.148 117.771 119.914 0.010 0.000 3.147 9 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 9 V C 0.021 176.121 176.094 0.009 0.000 1.209 9 V CA -0.767 61.544 62.300 0.018 0.000 1.023 9 V CB 1.933 33.760 31.823 0.006 0.000 1.059 9 V HN 0.595 nan 8.190 nan 0.000 0.435 10 A N 0.958 123.791 122.820 0.021 0.000 2.275 10 A HA 0.334 4.654 4.320 -0.000 0.000 0.212 10 A C 0.965 178.538 177.584 -0.018 0.000 1.201 10 A CA 0.095 52.144 52.037 0.021 0.000 0.843 10 A CB -0.801 18.240 19.000 0.068 0.000 0.873 10 A HN 0.867 nan 8.150 nan 0.000 0.492 11 N N -0.616 118.045 118.700 -0.064 0.000 2.605 11 N HA 0.447 5.187 4.740 -0.000 0.000 0.277 11 N C -0.396 175.086 175.510 -0.047 0.000 1.355 11 N CA -0.087 52.913 53.050 -0.083 0.000 0.849 11 N CB 0.089 38.484 38.487 -0.155 0.000 1.111 11 N HN 0.186 nan 8.380 nan 0.000 0.441 12 L N -0.717 120.479 121.223 -0.044 0.000 2.333 12 L HA 0.520 4.860 4.340 -0.000 0.000 0.263 12 L C 0.441 177.299 176.870 -0.020 0.000 1.014 12 L CA -0.719 54.105 54.840 -0.027 0.000 0.820 12 L CB 1.809 43.854 42.059 -0.023 0.000 1.352 12 L HN 0.748 nan 8.230 nan 0.000 0.421 13 G N 0.932 109.723 108.800 -0.015 0.000 2.796 13 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.571 13 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.571 13 G C -0.051 174.844 174.900 -0.009 0.000 1.370 13 G CA -0.094 44.998 45.100 -0.013 0.000 0.856 13 G HN 0.640 nan 8.290 nan 0.000 0.538 14 S N -1.269 114.424 115.700 -0.011 0.000 2.631 14 S HA 0.377 4.847 4.470 -0.000 0.000 0.248 14 S C -0.522 174.070 174.600 -0.013 0.000 0.949 14 S CA 0.657 58.852 58.200 -0.008 0.000 1.470 14 S CB 0.521 63.713 63.200 -0.013 0.000 1.248 14 S HN 1.895 nan 8.310 nan 0.000 0.662 15 L N 0.866 122.073 121.223 -0.028 0.000 4.078 15 L HA 0.494 4.834 4.340 -0.000 0.000 0.259 15 L C -0.222 176.569 176.870 -0.130 0.000 1.029 15 L CA 1.208 56.002 54.840 -0.077 0.000 1.313 15 L CB 0.244 42.243 42.059 -0.101 0.000 2.018 15 L HN 0.297 nan 8.230 nan 0.000 0.667 16 G N 2.580 111.289 108.800 -0.151 0.000 2.353 16 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.294 16 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.294 16 G C -0.626 174.260 174.900 -0.022 0.000 1.077 16 G CA 0.393 45.386 45.100 -0.179 0.000 1.098 16 G HN 0.704 nan 8.290 nan 0.000 0.511 17 D N -0.392 120.038 120.400 0.051 0.000 2.927 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.219 17 D C -0.482 175.852 176.300 0.055 0.000 1.248 17 D CA -0.724 53.298 54.000 0.035 0.000 0.861 17 D CB 1.458 42.264 40.800 0.011 0.000 1.677 17 D HN 0.171 nan 8.370 nan 0.000 0.511 18 Q N 1.960 121.787 119.800 0.045 0.000 2.361 18 Q HA 0.326 4.666 4.340 -0.000 0.000 0.250 18 Q C -0.626 175.393 176.000 0.031 0.000 1.023 18 Q CA -0.442 55.389 55.803 0.046 0.000 0.915 18 Q CB 0.595 29.356 28.738 0.039 0.000 1.238 18 Q HN 0.392 nan 8.270 nan 0.000 0.451 19 V N 1.552 121.488 119.914 0.036 0.000 3.036 19 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 19 V C 0.234 176.343 176.094 0.025 0.000 1.070 19 V CA -0.553 61.760 62.300 0.022 0.000 1.056 19 V CB 1.597 33.438 31.823 0.029 0.000 1.084 19 V HN 0.864 nan 8.190 nan 0.000 0.471 20 N N 0.045 118.753 118.700 0.012 0.000 2.162 20 N HA 0.111 4.851 4.740 -0.000 0.000 0.232 20 N C -0.302 175.217 175.510 0.014 0.000 1.361 20 N CA -0.045 53.016 53.050 0.017 0.000 0.786 20 N CB 1.513 40.006 38.487 0.010 0.000 1.290 20 N HN 0.550 nan 8.380 nan 0.000 0.505 21 V N 1.821 121.738 119.914 0.006 0.000 2.999 21 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 21 V C 0.502 176.639 176.094 0.071 0.000 1.084 21 V CA 0.415 62.711 62.300 -0.007 0.000 1.155 21 V CB 0.632 32.386 31.823 -0.115 0.000 0.975 21 V HN 0.096 nan 8.190 nan 0.000 0.490 22 K N 4.214 124.661 120.400 0.079 0.000 2.179 22 K HA 0.576 4.896 4.320 -0.000 0.000 0.238 22 K C 1.293 177.974 176.600 0.135 0.000 1.033 22 K CA -0.052 56.287 56.287 0.087 0.000 0.926 22 K CB 0.439 32.975 32.500 0.060 0.000 1.151 22 K HN 0.709 nan 8.250 nan 0.000 0.492 23 A N 0.819 123.696 122.820 0.095 0.000 1.865 23 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 23 A C 2.100 179.742 177.584 0.096 0.000 1.191 23 A CA 2.190 54.278 52.037 0.084 0.000 0.623 23 A CB -1.433 17.598 19.000 0.052 0.000 0.826 23 A HN 0.880 nan 8.150 nan 0.000 0.444 24 G N -3.152 105.703 108.800 0.092 0.000 2.744 24 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.211 24 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.211 24 G C 1.329 176.277 174.900 0.080 0.000 1.143 24 G CA 0.917 46.052 45.100 0.059 0.000 0.788 24 G HN 0.524 nan 8.290 nan 0.000 0.534 25 Y N 1.377 121.728 120.300 0.085 0.000 2.206 25 Y HA 0.271 4.821 4.550 -0.000 0.000 0.292 25 Y C 2.627 178.621 175.900 0.156 0.000 1.123 25 Y CA 0.994 59.194 58.100 0.165 0.000 1.142 25 Y CB 0.090 38.630 38.460 0.133 0.000 1.006 25 Y HN 0.173 nan 8.280 nan 0.000 0.518 26 A N -0.047 122.919 122.820 0.244 0.000 2.327 26 A HA 0.223 4.543 4.320 -0.000 0.000 0.228 26 A C 0.091 177.724 177.584 0.082 0.000 1.275 26 A CA -0.066 52.070 52.037 0.165 0.000 0.875 26 A CB -0.371 18.723 19.000 0.156 0.000 0.925 26 A HN 0.048 nan 8.150 nan 0.000 0.493 27 R N 1.060 121.593 120.500 0.055 0.000 2.388 27 R HA 0.298 4.638 4.340 -0.000 0.000 0.314 27 R C -0.484 175.828 176.300 0.020 0.000 0.959 27 R CA -0.686 55.431 56.100 0.029 0.000 0.851 27 R CB 0.271 30.582 30.300 0.019 0.000 1.168 27 R HN 0.380 nan 8.270 nan 0.000 0.472 28 N N 1.718 120.431 118.700 0.021 0.000 2.714 28 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 28 N C -0.242 175.336 175.510 0.113 0.000 1.117 28 N CA 1.007 54.079 53.050 0.038 0.000 0.719 28 N CB -0.847 37.659 38.487 0.032 0.000 1.081 28 N HN 0.515 nan 8.380 nan 0.000 0.557 29 F N -0.839 118.961 119.950 -0.251 0.000 2.988 29 F HA 0.348 4.875 4.527 0.000 0.000 0.333 29 F C 0.620 176.098 175.800 -0.537 0.000 1.243 29 F CA -0.397 57.345 58.000 -0.430 0.000 1.041 29 F CB 0.244 38.860 39.000 -0.639 0.000 1.354 29 F HN 0.067 nan 8.300 nan 0.000 0.505 30 L N -0.844 120.241 121.223 -0.229 0.000 2.078 30 L HA 0.572 4.912 4.340 -0.000 0.000 0.116 30 L C -1.254 175.590 176.870 -0.042 0.000 1.567 30 L CA 0.804 55.592 54.840 -0.086 0.000 1.006 30 L CB 0.652 42.780 42.059 0.115 0.000 1.933 30 L HN -0.225 nan 8.230 nan 0.000 0.452 31 V N -1.662 118.253 119.914 0.002 0.000 3.040 31 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 31 V C -2.842 173.260 176.094 0.013 0.000 1.115 31 V CA -1.923 60.380 62.300 0.006 0.000 0.998 31 V CB 1.395 33.230 31.823 0.020 0.000 1.042 31 V HN 0.324 nan 8.190 nan 0.000 0.433 32 P HA 0.461 nan 4.420 nan 0.000 0.288 32 P C -0.420 176.879 177.300 -0.003 0.000 1.363 32 P CA 0.153 63.255 63.100 0.003 0.000 0.837 32 P CB 1.132 32.835 31.700 0.004 0.000 0.981 33 Q N 2.960 122.753 119.800 -0.011 0.000 1.480 33 Q HA 0.178 4.518 4.340 -0.000 0.000 0.150 33 Q C 0.016 176.000 176.000 -0.026 0.000 0.685 33 Q CA 0.496 56.288 55.803 -0.018 0.000 0.680 33 Q CB -0.031 28.693 28.738 -0.023 0.000 1.161 33 Q HN 0.541 nan 8.270 nan 0.000 0.352 34 G N 2.033 110.819 108.800 -0.023 0.000 3.285 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.685 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.685 34 G C -0.317 174.565 174.900 -0.030 0.000 0.938 34 G CA 0.296 45.382 45.100 -0.023 0.000 0.778 34 G HN 0.194 nan 8.290 nan 0.000 0.515 35 K N -0.048 120.344 120.400 -0.014 0.000 2.434 35 K HA 0.538 4.858 4.320 -0.000 0.000 0.170 35 K C 0.393 177.009 176.600 0.027 0.000 1.738 35 K CA 0.723 57.004 56.287 -0.011 0.000 1.027 35 K CB 0.192 32.665 32.500 -0.045 0.000 1.595 35 K HN 2.057 nan 8.250 nan 0.000 0.546 36 A N -0.028 122.814 122.820 0.037 0.000 2.540 36 A HA 0.653 4.973 4.320 -0.000 0.000 0.291 36 A C -1.981 175.628 177.584 0.042 0.000 1.083 36 A CA -0.457 51.619 52.037 0.065 0.000 0.650 36 A CB 1.817 20.866 19.000 0.082 0.000 1.292 36 A HN 0.019 nan 8.150 nan 0.000 0.435 37 V N 1.111 121.052 119.914 0.045 0.000 2.686 37 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 37 V C -2.906 173.172 176.094 -0.026 0.000 1.065 37 V CA -1.983 60.302 62.300 -0.025 0.000 0.894 37 V CB 2.262 34.013 31.823 -0.121 0.000 1.004 37 V HN 0.736 nan 8.190 nan 0.000 0.424 38 P HA 0.443 nan 4.420 nan 0.000 0.277 38 P C -0.172 177.110 177.300 -0.029 0.000 1.276 38 P CA 0.206 63.301 63.100 -0.009 0.000 0.788 38 P CB 0.772 32.471 31.700 -0.001 0.000 1.114 39 A N -0.068 122.752 122.820 0.000 0.000 2.911 39 A HA 0.380 4.700 4.320 -0.000 0.000 0.202 39 A C 0.324 177.903 177.584 -0.009 0.000 2.026 39 A CA 0.865 52.903 52.037 0.002 0.000 0.923 39 A CB -1.493 17.521 19.000 0.023 0.000 1.859 39 A HN 0.587 nan 8.150 nan 0.000 0.782 40 T N -0.813 113.739 114.554 -0.003 0.000 4.458 40 T HA -0.163 4.187 4.350 -0.000 0.000 0.317 40 T C 0.191 174.879 174.700 -0.019 0.000 0.916 40 T CA 1.347 63.443 62.100 -0.006 0.000 2.068 40 T CB -2.220 66.647 68.868 -0.001 0.000 1.908 40 T HN 1.044 nan 8.240 nan 0.000 0.934 41 K N -1.314 119.068 120.400 -0.030 0.000 3.251 41 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 41 K C 1.198 177.741 176.600 -0.096 0.000 1.201 41 K CA 1.374 57.628 56.287 -0.054 0.000 0.827 41 K CB -0.559 31.912 32.500 -0.048 0.000 1.286 41 K HN 0.305 nan 8.250 nan 0.000 0.503 42 K N 0.548 120.903 120.400 -0.075 0.000 2.159 42 K HA 0.053 4.373 4.320 -0.000 0.000 0.210 42 K C 1.625 178.177 176.600 -0.081 0.000 1.026 42 K CA 1.391 57.659 56.287 -0.032 0.000 0.959 42 K CB -0.505 32.027 32.500 0.054 0.000 0.890 42 K HN 0.421 nan 8.250 nan 0.000 0.459 43 N N 3.077 121.707 118.700 -0.116 0.000 2.184 43 N HA -0.199 4.540 4.740 -0.000 0.000 0.190 43 N C 1.881 177.214 175.510 -0.294 0.000 1.011 43 N CA 1.773 54.603 53.050 -0.367 0.000 0.867 43 N CB -0.830 37.200 38.487 -0.761 0.000 0.993 43 N HN 0.438 nan 8.380 nan 0.000 0.433 44 I N -0.918 119.569 120.570 -0.137 0.000 2.567 44 I HA -0.136 4.033 4.170 -0.000 0.000 0.257 44 I C 2.149 178.275 176.117 0.016 0.000 1.184 44 I CA 1.613 62.928 61.300 0.025 0.000 1.451 44 I CB -0.232 37.766 38.000 -0.004 0.000 1.089 44 I HN 0.093 nan 8.210 nan 0.000 0.441 45 E N 1.497 121.603 120.200 -0.157 0.000 2.256 45 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 45 E C 2.007 178.585 176.600 -0.036 0.000 0.908 45 E CA 0.267 56.572 56.400 -0.158 0.000 0.915 45 E CB -1.134 28.378 29.700 -0.313 0.000 0.890 45 E HN 0.574 nan 8.360 nan 0.000 0.484 46 F N 0.906 120.862 119.950 0.011 0.000 2.043 46 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 46 F C 2.366 178.221 175.800 0.092 0.000 1.121 46 F CA 1.125 59.128 58.000 0.005 0.000 1.199 46 F CB -0.450 38.504 39.000 -0.077 0.000 0.968 46 F HN -0.103 nan 8.300 nan 0.000 0.478 47 F N 1.147 121.217 119.950 0.201 0.000 2.043 47 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 47 F C 2.330 178.178 175.800 0.081 0.000 1.118 47 F CA 1.894 59.965 58.000 0.117 0.000 1.202 47 F CB -1.104 37.938 39.000 0.071 0.000 0.965 47 F HN -0.053 nan 8.300 nan 0.000 0.482 48 E N -0.067 120.302 120.200 0.282 0.000 2.086 48 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 48 E C 2.285 178.959 176.600 0.123 0.000 1.012 48 E CA 1.695 58.182 56.400 0.145 0.000 0.812 48 E CB -0.768 28.994 29.700 0.103 0.000 0.743 48 E HN 0.390 nan 8.360 nan 0.000 0.453 49 A N 0.645 123.552 122.820 0.145 0.000 1.929 49 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 49 A C 2.011 179.655 177.584 0.101 0.000 1.176 49 A CA 1.218 53.323 52.037 0.113 0.000 0.628 49 A CB -0.278 18.799 19.000 0.129 0.000 0.816 49 A HN 0.082 nan 8.150 nan 0.000 0.444 50 R N -0.683 119.895 120.500 0.130 0.000 2.127 50 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 50 R C 2.167 178.522 176.300 0.092 0.000 1.134 50 R CA 1.552 57.715 56.100 0.105 0.000 0.975 50 R CB -0.209 30.172 30.300 0.135 0.000 0.865 50 R HN 0.438 nan 8.270 nan 0.000 0.447 51 R N -0.300 120.261 120.500 0.100 0.000 2.223 51 R HA 0.144 4.484 4.340 -0.000 0.000 0.198 51 R C 1.727 178.051 176.300 0.040 0.000 0.984 51 R CA 0.593 56.734 56.100 0.067 0.000 1.018 51 R CB 0.287 30.614 30.300 0.045 0.000 0.945 51 R HN 0.111 nan 8.270 nan 0.000 0.479 52 A N 0.634 123.480 122.820 0.044 0.000 2.235 52 A HA -0.044 4.276 4.320 -0.000 0.000 0.208 52 A C 1.146 178.746 177.584 0.026 0.000 1.172 52 A CA 0.801 52.856 52.037 0.031 0.000 0.786 52 A CB -0.016 19.005 19.000 0.034 0.000 0.804 52 A HN 0.281 nan 8.150 nan 0.000 0.479 53 E N -0.799 119.418 120.200 0.029 0.000 2.307 53 E HA 0.161 4.511 4.350 -0.000 0.000 0.192 53 E C 1.591 178.202 176.600 0.019 0.000 0.967 53 E CA 0.024 56.438 56.400 0.022 0.000 1.042 53 E CB -0.183 29.531 29.700 0.023 0.000 1.126 53 E HN 0.405 nan 8.360 nan 0.000 0.484 54 L N 1.869 123.106 121.223 0.023 0.000 1.956 54 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 54 L C 1.565 178.443 176.870 0.014 0.000 1.073 54 L CA 1.134 55.986 54.840 0.019 0.000 0.762 54 L CB -0.416 41.659 42.059 0.027 0.000 0.889 54 L HN 0.113 nan 8.230 nan 0.000 0.433 55 E N 0.281 120.488 120.200 0.012 0.000 2.441 55 E HA 0.057 4.407 4.350 -0.000 0.000 0.210 55 E C 0.662 177.264 176.600 0.005 0.000 1.306 55 E CA 0.654 57.058 56.400 0.007 0.000 1.307 55 E CB 0.070 29.771 29.700 0.002 0.000 1.297 55 E HN 0.517 nan 8.360 nan 0.000 0.440 56 A N 1.111 123.934 122.820 0.006 0.000 1.702 56 A HA -0.030 4.290 4.320 -0.000 0.000 0.151 56 A C 1.755 179.344 177.584 0.007 0.000 1.611 56 A CA 0.221 52.262 52.037 0.006 0.000 1.414 56 A CB 0.019 19.024 19.000 0.007 0.000 1.183 56 A HN 0.143 nan 8.150 nan 0.000 0.917 57 K N 0.604 121.009 120.400 0.009 0.000 2.113 57 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 57 K C 1.707 178.312 176.600 0.009 0.000 1.047 57 K CA 1.922 58.214 56.287 0.010 0.000 0.928 57 K CB -0.652 31.854 32.500 0.010 0.000 0.716 57 K HN 0.376 nan 8.250 nan 0.000 0.446 58 L N 1.786 123.013 121.223 0.007 0.000 2.083 58 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 58 L C 2.532 179.406 176.870 0.005 0.000 1.083 58 L CA 1.887 56.731 54.840 0.005 0.000 0.752 58 L CB -0.818 41.244 42.059 0.005 0.000 0.899 58 L HN 0.282 nan 8.230 nan 0.000 0.433 59 A N -0.432 122.392 122.820 0.006 0.000 1.958 59 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 59 A C 2.109 179.698 177.584 0.008 0.000 1.178 59 A CA 2.335 54.376 52.037 0.006 0.000 0.642 59 A CB -0.558 18.445 19.000 0.005 0.000 0.816 59 A HN 0.730 nan 8.150 nan 0.000 0.453 60 E N -0.937 119.268 120.200 0.010 0.000 2.389 60 E HA 0.088 4.438 4.350 -0.000 0.000 0.199 60 E C 1.563 178.172 176.600 0.014 0.000 0.978 60 E CA 0.480 56.888 56.400 0.012 0.000 0.912 60 E CB 0.089 29.797 29.700 0.014 0.000 0.907 60 E HN 0.380 nan 8.360 nan 0.000 0.494 61 V N 1.960 121.881 119.914 0.012 0.000 2.720 61 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 61 V C 2.200 178.300 176.094 0.011 0.000 1.082 61 V CA 1.240 63.546 62.300 0.011 0.000 1.101 61 V CB -0.649 31.178 31.823 0.007 0.000 0.693 61 V HN 0.279 nan 8.190 nan 0.000 0.479 62 L N 0.687 121.916 121.223 0.010 0.000 2.083 62 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 62 L C 2.769 179.647 176.870 0.014 0.000 1.083 62 L CA 1.462 56.308 54.840 0.010 0.000 0.752 62 L CB -0.936 41.128 42.059 0.009 0.000 0.899 62 L HN 0.361 nan 8.230 nan 0.000 0.433 63 A N 0.406 123.236 122.820 0.016 0.000 2.076 63 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 63 A C 2.595 180.192 177.584 0.021 0.000 1.160 63 A CA 1.559 53.608 52.037 0.019 0.000 0.653 63 A CB -0.550 18.462 19.000 0.020 0.000 0.801 63 A HN 0.416 nan 8.150 nan 0.000 0.455 64 A N 0.259 123.091 122.820 0.019 0.000 1.884 64 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 64 A C 2.565 180.161 177.584 0.021 0.000 1.197 64 A CA 2.648 54.697 52.037 0.019 0.000 0.637 64 A CB -1.304 17.705 19.000 0.015 0.000 0.827 64 A HN 1.266 nan 8.150 nan 0.000 0.450 65 A N 1.400 124.232 122.820 0.021 0.000 1.903 65 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 65 A C 1.885 179.484 177.584 0.026 0.000 1.191 65 A CA 2.176 54.228 52.037 0.025 0.000 0.638 65 A CB -1.187 17.828 19.000 0.026 0.000 0.823 65 A HN 0.919 nan 8.150 nan 0.000 0.451 66 N N -0.654 118.060 118.700 0.024 0.000 2.309 66 N HA 0.066 4.806 4.740 -0.000 0.000 0.182 66 N C 1.354 176.878 175.510 0.023 0.000 1.018 66 N CA 1.360 54.424 53.050 0.023 0.000 0.876 66 N CB -0.078 38.421 38.487 0.020 0.000 0.972 66 N HN 0.476 nan 8.380 nan 0.000 0.434 67 A N 0.974 123.807 122.820 0.022 0.000 2.141 67 A HA 0.184 4.504 4.320 -0.000 0.000 0.196 67 A C 1.397 178.993 177.584 0.020 0.000 1.502 67 A CA 0.745 52.794 52.037 0.020 0.000 1.075 67 A CB 0.016 19.024 19.000 0.014 0.000 1.217 67 A HN 0.432 nan 8.150 nan 0.000 0.477 68 R N -1.286 119.227 120.500 0.022 0.000 1.207 68 R HA -0.358 3.982 4.340 -0.000 0.000 0.017 68 R C 1.787 178.099 176.300 0.020 0.000 0.961 68 R CA 2.685 58.799 56.100 0.023 0.000 1.977 68 R CB -2.332 27.983 30.300 0.026 0.000 0.138 68 R HN 1.100 nan 8.270 nan 0.000 0.729 69 A N 1.209 124.038 122.820 0.015 0.000 1.828 69 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 69 A C 2.039 179.620 177.584 -0.005 0.000 1.203 69 A CA 1.969 54.011 52.037 0.007 0.000 0.614 69 A CB -0.668 18.335 19.000 0.005 0.000 0.844 69 A HN 0.695 nan 8.150 nan 0.000 0.445 70 E N 0.376 120.571 120.200 -0.009 0.000 2.204 70 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 70 E C 1.801 178.388 176.600 -0.022 0.000 0.990 70 E CA 1.198 57.586 56.400 -0.020 0.000 0.821 70 E CB -0.276 29.417 29.700 -0.012 0.000 0.750 70 E HN 0.654 nan 8.360 nan 0.000 0.477 71 K N -0.196 120.201 120.400 -0.005 0.000 2.218 71 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 71 K C 1.131 177.732 176.600 0.002 0.000 1.046 71 K CA 0.977 57.268 56.287 0.006 0.000 0.933 71 K CB 0.122 32.634 32.500 0.020 0.000 0.728 71 K HN 0.169 nan 8.250 nan 0.000 0.454 72 I N -1.098 119.463 120.570 -0.016 0.000 4.607 72 I HA -0.020 4.150 4.170 -0.000 0.000 0.324 72 I C 0.494 176.504 176.117 -0.179 0.000 1.279 72 I CA 0.577 61.853 61.300 -0.039 0.000 1.286 72 I CB -0.184 37.851 38.000 0.058 0.000 1.265 72 I HN 0.066 nan 8.210 nan 0.000 0.446 73 N N 0.848 119.473 118.700 -0.125 0.000 2.280 73 N HA 0.347 5.087 4.740 -0.000 0.000 0.192 73 N C 0.857 176.283 175.510 -0.140 0.000 1.109 73 N CA 0.392 53.347 53.050 -0.157 0.000 0.855 73 N CB 1.057 39.500 38.487 -0.073 0.000 0.974 73 N HN 0.256 nan 8.380 nan 0.000 0.482 74 A N -0.005 122.745 122.820 -0.116 0.000 2.841 74 A HA 0.622 4.942 4.320 -0.000 0.000 0.188 74 A C -0.570 176.966 177.584 -0.081 0.000 1.149 74 A CA -0.204 51.780 52.037 -0.088 0.000 1.384 74 A CB 0.430 19.399 19.000 -0.051 0.000 1.874 74 A HN 0.046 nan 8.150 nan 0.000 0.643 75 L N 0.436 121.631 121.223 -0.047 0.000 3.524 75 L HA 0.333 4.673 4.340 -0.000 0.000 0.337 75 L C 0.032 176.893 176.870 -0.015 0.000 1.330 75 L CA 0.105 54.927 54.840 -0.030 0.000 0.966 75 L CB 0.971 43.017 42.059 -0.022 0.000 1.395 75 L HN 0.648 nan 8.230 nan 0.000 0.616 76 E N 0.870 121.062 120.200 -0.013 0.000 2.338 76 E HA 0.150 4.500 4.350 -0.000 0.000 0.272 76 E C -0.383 176.222 176.600 0.008 0.000 1.029 76 E CA -0.287 56.112 56.400 -0.002 0.000 0.872 76 E CB 0.915 30.615 29.700 -0.000 0.000 1.015 76 E HN 0.050 nan 8.360 nan 0.000 0.417 77 T N 3.741 118.302 114.554 0.011 0.000 2.736 77 T HA 0.007 4.357 4.350 -0.000 0.000 0.275 77 T C -0.031 174.686 174.700 0.028 0.000 0.962 77 T CA -0.231 61.880 62.100 0.019 0.000 1.214 77 T CB -0.103 68.771 68.868 0.011 0.000 0.904 77 T HN 0.249 nan 8.240 nan 0.000 0.529 78 V N 5.865 125.805 119.914 0.044 0.000 2.420 78 V HA 0.056 4.176 4.120 -0.000 0.000 0.274 78 V C 0.941 177.062 176.094 0.046 0.000 1.003 78 V CA 0.419 62.747 62.300 0.045 0.000 1.092 78 V CB -0.343 31.514 31.823 0.058 0.000 1.002 78 V HN 0.888 nan 8.190 nan 0.000 0.473 79 T N 7.492 122.067 114.554 0.035 0.000 2.912 79 T HA 0.609 4.959 4.350 -0.000 0.000 0.326 79 T C 0.031 174.750 174.700 0.031 0.000 1.080 79 T CA -0.218 61.902 62.100 0.034 0.000 1.000 79 T CB 0.358 69.242 68.868 0.026 0.000 1.008 79 T HN 0.583 nan 8.240 nan 0.000 0.473 80 I N 0.076 120.666 120.570 0.033 0.000 3.730 80 I HA 1.066 5.236 4.170 -0.000 0.000 0.273 80 I C -0.323 175.812 176.117 0.029 0.000 1.166 80 I CA -1.687 59.630 61.300 0.029 0.000 1.156 80 I CB 1.545 39.561 38.000 0.027 0.000 1.385 80 I HN 0.562 nan 8.210 nan 0.000 0.486 81 A N -0.255 122.581 122.820 0.026 0.000 2.483 81 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 81 A C -0.428 177.169 177.584 0.022 0.000 1.077 81 A CA 0.303 52.356 52.037 0.026 0.000 0.633 81 A CB 0.974 19.987 19.000 0.022 0.000 1.318 81 A HN 0.927 nan 8.150 nan 0.000 0.455 82 S N -0.890 114.824 115.700 0.023 0.000 5.086 82 S HA 0.537 5.007 4.470 -0.000 0.000 0.156 82 S C -1.177 173.436 174.600 0.020 0.000 1.290 82 S CA 0.825 59.036 58.200 0.019 0.000 1.070 82 S CB 0.141 63.351 63.200 0.018 0.000 2.069 82 S HN 1.325 nan 8.310 nan 0.000 0.699 83 K N 1.053 121.468 120.400 0.026 0.000 2.541 83 K HA 0.828 5.148 4.320 -0.000 0.000 0.250 83 K C -1.391 175.232 176.600 0.039 0.000 0.950 83 K CA 0.119 56.422 56.287 0.027 0.000 0.805 83 K CB 1.517 34.031 32.500 0.022 0.000 1.166 83 K HN 0.702 nan 8.250 nan 0.000 0.430 84 A N 2.036 124.881 122.820 0.042 0.000 2.572 84 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 84 A C 0.181 177.789 177.584 0.040 0.000 1.072 84 A CA -0.371 51.700 52.037 0.056 0.000 0.691 84 A CB 1.687 20.730 19.000 0.072 0.000 1.291 84 A HN 0.769 nan 8.150 nan 0.000 0.404 85 G N -0.170 108.652 108.800 0.036 0.000 2.848 85 G HA2 0.203 4.163 3.960 -0.000 0.000 0.213 85 G HA3 0.203 4.163 3.960 -0.000 0.000 0.213 85 G C -0.159 174.748 174.900 0.011 0.000 1.101 85 G CA -0.003 45.107 45.100 0.017 0.000 0.778 85 G HN 0.719 nan 8.290 nan 0.000 0.536 86 D N 1.638 122.053 120.400 0.024 0.000 2.455 86 D HA 0.208 4.847 4.640 -0.000 0.000 0.241 86 D C -0.120 176.204 176.300 0.040 0.000 1.138 86 D CA 0.899 54.910 54.000 0.019 0.000 0.877 86 D CB 1.198 42.052 40.800 0.089 0.000 1.187 86 D HN 0.327 nan 8.370 nan 0.000 0.451 87 E N -0.403 119.814 120.200 0.028 0.000 2.367 87 E HA 0.457 4.807 4.350 -0.000 0.000 0.273 87 E C 0.474 177.104 176.600 0.050 0.000 0.903 87 E CA -1.038 55.385 56.400 0.038 0.000 0.764 87 E CB 2.315 32.026 29.700 0.020 0.000 1.252 87 E HN 0.549 nan 8.360 nan 0.000 0.446 88 G N 1.914 110.750 108.800 0.061 0.000 2.205 88 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 88 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 88 G C 0.033 175.039 174.900 0.178 0.000 0.980 88 G CA 1.147 46.296 45.100 0.082 0.000 0.632 88 G HN 0.513 nan 8.290 nan 0.000 0.533 89 K N -2.193 118.302 120.400 0.157 0.000 2.615 89 K HA 0.666 4.986 4.320 -0.000 0.000 0.291 89 K C 0.273 176.957 176.600 0.139 0.000 1.017 89 K CA -0.663 55.730 56.287 0.178 0.000 0.882 89 K CB 0.745 33.364 32.500 0.197 0.000 1.522 89 K HN 0.354 nan 8.250 nan 0.000 0.412 90 L N 0.705 122.004 121.223 0.128 0.000 2.202 90 L HA 0.360 4.700 4.340 -0.000 0.000 0.205 90 L C -0.046 176.943 176.870 0.199 0.000 1.083 90 L CA 1.215 56.124 54.840 0.116 0.000 0.790 90 L CB -0.423 41.676 42.059 0.066 0.000 0.942 90 L HN 0.783 nan 8.230 nan 0.000 0.452 91 F N -1.604 118.348 119.950 0.002 0.000 2.122 91 F HA 0.187 4.714 4.527 0.000 0.000 0.483 91 F C 0.338 176.133 175.800 -0.008 0.000 1.256 91 F CA 0.376 58.373 58.000 -0.006 0.000 1.544 91 F CB -0.990 38.010 39.000 -0.000 0.000 2.639 91 F HN 0.322 nan 8.300 nan 0.000 0.704 92 G N 1.581 109.870 108.800 -0.852 0.000 3.003 92 G HA2 0.610 4.570 3.960 -0.000 0.000 0.243 92 G HA3 0.610 4.570 3.960 -0.000 0.000 0.243 92 G C -0.419 174.020 174.900 -0.768 0.000 1.176 92 G CA -0.053 44.715 45.100 -0.554 0.000 0.812 92 G HN 1.182 nan 8.290 nan 0.000 0.584 93 S N -0.411 115.053 115.700 -0.394 0.000 2.927 93 S HA 0.128 4.598 4.470 -0.000 0.000 0.246 93 S C 0.713 175.209 174.600 -0.174 0.000 0.907 93 S CA 0.170 58.208 58.200 -0.271 0.000 1.326 93 S CB 0.015 63.125 63.200 -0.149 0.000 1.216 93 S HN 0.754 nan 8.310 nan 0.000 0.652 94 I N -1.374 119.092 120.570 -0.173 0.000 4.225 94 I HA 0.614 4.784 4.170 -0.000 0.000 0.327 94 I C 0.492 176.546 176.117 -0.104 0.000 1.422 94 I CA -0.292 60.941 61.300 -0.113 0.000 1.150 94 I CB 0.413 38.358 38.000 -0.093 0.000 1.192 94 I HN 0.155 nan 8.210 nan 0.000 0.440 95 G N 2.440 111.163 108.800 -0.128 0.000 2.999 95 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 95 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 95 G C 0.594 175.436 174.900 -0.096 0.000 1.057 95 G CA 0.046 45.084 45.100 -0.104 0.000 0.784 95 G HN 0.583 nan 8.290 nan 0.000 0.575 96 T N 0.330 114.825 114.554 -0.097 0.000 2.680 96 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 96 T C 2.309 176.971 174.700 -0.064 0.000 1.033 96 T CA 1.980 64.025 62.100 -0.092 0.000 1.152 96 T CB -0.192 68.616 68.868 -0.099 0.000 0.859 96 T HN 0.696 nan 8.240 nan 0.000 0.452 97 R N 1.726 122.196 120.500 -0.051 0.000 2.139 97 R HA -0.052 4.288 4.340 -0.000 0.000 0.243 97 R C 0.908 177.193 176.300 -0.026 0.000 1.145 97 R CA 1.581 57.661 56.100 -0.033 0.000 0.976 97 R CB -0.481 29.797 30.300 -0.036 0.000 0.866 97 R HN 0.646 nan 8.270 nan 0.000 0.449 98 D N -1.335 119.042 120.400 -0.038 0.000 2.594 98 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 98 D C 1.300 177.573 176.300 -0.045 0.000 1.393 98 D CA -0.107 53.874 54.000 -0.033 0.000 0.797 98 D CB 0.427 41.209 40.800 -0.031 0.000 1.110 98 D HN 0.101 nan 8.370 nan 0.000 0.495 99 I N 1.207 121.739 120.570 -0.062 0.000 2.439 99 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 99 I C 2.593 178.689 176.117 -0.036 0.000 1.139 99 I CA 0.737 61.996 61.300 -0.069 0.000 1.438 99 I CB 0.034 37.972 38.000 -0.104 0.000 1.085 99 I HN -0.065 nan 8.210 nan 0.000 0.427 100 A N 0.026 122.831 122.820 -0.025 0.000 1.940 100 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 100 A C 1.263 178.850 177.584 0.006 0.000 1.176 100 A CA 1.256 53.293 52.037 -0.001 0.000 0.631 100 A CB -0.595 18.411 19.000 0.009 0.000 0.814 100 A HN 0.392 nan 8.150 nan 0.000 0.446 101 D N 0.040 120.439 120.400 -0.001 0.000 2.356 101 D HA 0.338 4.978 4.640 -0.000 0.000 0.272 101 D C 0.635 176.934 176.300 -0.002 0.000 1.337 101 D CA 0.733 54.733 54.000 0.001 0.000 0.970 101 D CB 0.630 41.427 40.800 -0.005 0.000 1.092 101 D HN 0.207 nan 8.370 nan 0.000 0.516 102 A N 3.209 126.033 122.820 0.007 0.000 2.382 102 A HA 0.319 4.639 4.320 -0.000 0.000 0.228 102 A C 0.226 177.816 177.584 0.010 0.000 1.217 102 A CA -0.105 51.937 52.037 0.007 0.000 0.923 102 A CB 0.758 19.766 19.000 0.013 0.000 0.979 102 A HN 0.445 nan 8.150 nan 0.000 0.515 103 V N -0.248 119.674 119.914 0.013 0.000 2.969 103 V HA 0.715 4.835 4.120 -0.000 0.000 0.304 103 V C -1.613 174.490 176.094 0.016 0.000 1.192 103 V CA 0.094 62.403 62.300 0.016 0.000 0.962 103 V CB 2.159 33.995 31.823 0.021 0.000 1.045 103 V HN 0.214 nan 8.190 nan 0.000 0.428 104 T N 4.501 119.065 114.554 0.016 0.000 2.885 104 T HA 0.816 5.166 4.350 -0.000 0.000 0.322 104 T C -0.337 174.373 174.700 0.016 0.000 1.387 104 T CA 0.128 62.237 62.100 0.015 0.000 1.041 104 T CB 1.728 70.602 68.868 0.010 0.000 1.287 104 T HN 1.775 nan 8.240 nan 0.000 0.491 105 A N 0.907 123.736 122.820 0.015 0.000 2.604 105 A HA 0.670 4.990 4.320 -0.000 0.000 0.206 105 A C 0.577 178.167 177.584 0.010 0.000 1.959 105 A CA 0.480 52.527 52.037 0.015 0.000 1.535 105 A CB -0.737 18.277 19.000 0.023 0.000 0.924 105 A HN 2.389 nan 8.150 nan 0.000 0.640 106 A N -1.458 121.367 122.820 0.007 0.000 2.648 106 A HA 0.295 4.615 4.320 -0.000 0.000 0.297 106 A C 1.557 179.144 177.584 0.005 0.000 1.467 106 A CA 2.003 54.043 52.037 0.004 0.000 0.731 106 A CB -1.551 17.449 19.000 0.000 0.000 1.085 106 A HN 2.588 nan 8.150 nan 0.000 0.437 107 G N -1.972 106.833 108.800 0.010 0.000 3.046 107 G HA2 0.725 4.685 3.960 -0.000 0.000 0.137 107 G HA3 0.725 4.685 3.960 -0.000 0.000 0.137 107 G C 0.227 175.137 174.900 0.018 0.000 1.207 107 G CA 0.560 45.667 45.100 0.012 0.000 1.218 107 G HN 1.859 nan 8.290 nan 0.000 0.625 108 V N -1.403 118.524 119.914 0.023 0.000 3.403 108 V HA 0.737 4.857 4.120 -0.000 0.000 0.305 108 V C 0.771 176.881 176.094 0.026 0.000 1.060 108 V CA 0.521 62.839 62.300 0.030 0.000 1.053 108 V CB 1.634 33.478 31.823 0.035 0.000 1.198 108 V HN 0.833 nan 8.190 nan 0.000 0.447 109 E N -0.326 119.893 120.200 0.031 0.000 2.601 109 E HA 0.218 4.568 4.350 -0.000 0.000 0.219 109 E C 0.358 176.974 176.600 0.026 0.000 0.964 109 E CA 0.242 56.656 56.400 0.024 0.000 1.050 109 E CB 1.218 30.929 29.700 0.020 0.000 1.068 109 E HN 0.952 nan 8.360 nan 0.000 0.496 110 V N 0.797 120.731 119.914 0.034 0.000 5.825 110 V HA -0.282 3.838 4.120 -0.000 0.000 0.234 110 V C -0.837 175.282 176.094 0.043 0.000 0.670 110 V CA 1.124 63.447 62.300 0.038 0.000 0.559 110 V CB -1.438 30.403 31.823 0.030 0.000 0.240 110 V HN 0.372 nan 8.190 nan 0.000 0.545 111 A N 5.630 128.488 122.820 0.062 0.000 2.520 111 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 111 A C -0.116 177.533 177.584 0.109 0.000 1.051 111 A CA -0.585 51.488 52.037 0.060 0.000 0.690 111 A CB 1.262 20.281 19.000 0.032 0.000 1.281 111 A HN 0.633 nan 8.150 nan 0.000 0.402 112 K N 0.653 121.118 120.400 0.107 0.000 2.339 112 K HA 0.444 4.764 4.320 -0.000 0.000 0.260 112 K C -0.133 176.478 176.600 0.019 0.000 0.989 112 K CA 0.479 56.856 56.287 0.150 0.000 0.888 112 K CB 0.167 32.711 32.500 0.072 0.000 0.983 112 K HN 0.695 nan 8.250 nan 0.000 0.515 113 S N 0.282 115.806 115.700 -0.292 0.000 2.588 113 S HA 0.159 4.629 4.470 -0.000 0.000 0.269 113 S C -1.289 172.728 174.600 -0.971 0.000 1.157 113 S CA -1.032 56.803 58.200 -0.608 0.000 0.824 113 S CB 1.732 64.537 63.200 -0.659 0.000 1.126 113 S HN 0.664 nan 8.310 nan 0.000 0.464 114 E N -0.588 119.260 120.200 -0.586 0.000 2.389 114 E HA -0.156 4.194 4.350 -0.000 0.000 0.243 114 E C -0.788 175.694 176.600 -0.197 0.000 1.154 114 E CA 0.580 56.736 56.400 -0.407 0.000 0.723 114 E CB -1.539 27.839 29.700 -0.538 0.000 1.261 114 E HN 0.531 nan 8.360 nan 0.000 0.390 115 V N 0.712 120.534 119.914 -0.154 0.000 2.495 115 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 115 V C 1.026 177.074 176.094 -0.076 0.000 1.031 115 V CA -0.583 61.658 62.300 -0.099 0.000 0.871 115 V CB 1.575 33.336 31.823 -0.103 0.000 0.988 115 V HN 0.146 nan 8.190 nan 0.000 0.432 116 R N 4.184 124.611 120.500 -0.122 0.000 2.206 116 R HA 0.361 4.701 4.340 -0.000 0.000 0.198 116 R C -0.076 176.143 176.300 -0.134 0.000 0.986 116 R CA 0.036 56.061 56.100 -0.125 0.000 1.029 116 R CB -0.671 29.505 30.300 -0.206 0.000 0.966 116 R HN 0.743 nan 8.270 nan 0.000 0.487 117 L N 1.581 122.710 121.223 -0.158 0.000 2.344 117 L HA -0.110 4.230 4.340 -0.000 0.000 0.542 117 L C -2.186 174.605 176.870 -0.131 0.000 1.001 117 L CA -0.039 54.731 54.840 -0.117 0.000 1.242 117 L CB -0.086 41.928 42.059 -0.075 0.000 1.749 117 L HN 0.126 nan 8.230 nan 0.000 0.902 118 P HA 0.173 nan 4.420 nan 0.000 0.251 118 P C -0.506 176.767 177.300 -0.045 0.000 1.198 118 P CA 0.865 63.904 63.100 -0.103 0.000 0.847 118 P CB 0.438 32.072 31.700 -0.110 0.000 1.082 119 N N -1.193 117.493 118.700 -0.023 0.000 2.961 119 N HA 0.248 4.988 4.740 -0.000 0.000 0.245 119 N C -0.364 175.141 175.510 -0.007 0.000 1.404 119 N CA -0.621 52.432 53.050 0.005 0.000 0.880 119 N CB 0.080 38.597 38.487 0.050 0.000 1.461 119 N HN -0.134 nan 8.380 nan 0.000 0.510 120 G N -0.594 108.198 108.800 -0.013 0.000 2.484 120 G HA2 0.448 4.408 3.960 -0.000 0.000 0.235 120 G HA3 0.448 4.408 3.960 -0.000 0.000 0.235 120 G C -0.694 174.100 174.900 -0.176 0.000 1.282 120 G CA -0.172 44.887 45.100 -0.067 0.000 0.857 120 G HN 0.480 nan 8.290 nan 0.000 0.571 121 V N 3.579 123.304 119.914 -0.315 0.000 2.569 121 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 121 V C 0.411 176.165 176.094 -0.566 0.000 1.044 121 V CA -0.559 61.384 62.300 -0.595 0.000 0.874 121 V CB 1.328 33.042 31.823 -0.181 0.000 1.002 121 V HN 0.909 nan 8.190 nan 0.000 0.424 122 L N 3.579 124.279 121.223 -0.871 0.000 3.597 122 L HA -0.210 4.130 4.340 -0.000 0.000 0.440 122 L C 1.026 177.833 176.870 -0.105 0.000 1.277 122 L CA 0.528 55.228 54.840 -0.234 0.000 0.852 122 L CB -1.062 40.961 42.059 -0.061 0.000 1.708 122 L HN 0.853 nan 8.230 nan 0.000 0.885 123 R N -1.691 118.759 120.500 -0.083 0.000 2.467 123 R HA 0.185 4.525 4.340 -0.000 0.000 0.253 123 R C 0.119 176.506 176.300 0.145 0.000 0.910 123 R CA 1.015 57.168 56.100 0.087 0.000 1.167 123 R CB 0.696 30.985 30.300 -0.019 0.000 1.748 123 R HN 0.289 nan 8.270 nan 0.000 0.465 124 T N -0.829 113.771 114.554 0.077 0.000 2.907 124 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 124 T C -0.590 174.290 174.700 0.300 0.000 1.066 124 T CA -0.157 62.036 62.100 0.154 0.000 1.012 124 T CB 1.252 70.202 68.868 0.137 0.000 1.184 124 T HN 0.216 nan 8.240 nan 0.000 0.522 125 T N -0.094 114.592 114.554 0.219 0.000 2.874 125 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 125 T C 1.056 175.797 174.700 0.069 0.000 0.994 125 T CA 0.318 62.507 62.100 0.148 0.000 1.015 125 T CB 0.512 69.418 68.868 0.062 0.000 1.028 125 T HN 1.593 nan 8.240 nan 0.000 0.523 126 G N 1.366 110.154 108.800 -0.020 0.000 2.562 126 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.250 126 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.250 126 G C -0.195 174.503 174.900 -0.338 0.000 1.269 126 G CA -0.047 44.977 45.100 -0.126 0.000 0.919 126 G HN 0.966 nan 8.290 nan 0.000 0.574 127 E N 0.726 120.715 120.200 -0.352 0.000 2.569 127 E HA 0.455 4.805 4.350 -0.000 0.000 0.258 127 E C 0.791 176.770 176.600 -1.035 0.000 1.390 127 E CA 0.382 56.499 56.400 -0.472 0.000 1.049 127 E CB 0.161 29.738 29.700 -0.205 0.000 1.009 127 E HN 0.667 nan 8.360 nan 0.000 0.580 128 H N -1.037 118.043 119.070 0.015 0.000 4.096 128 H HA 0.408 4.964 4.556 -0.000 0.000 0.389 128 H C -0.191 175.144 175.328 0.011 0.000 1.525 128 H CA -0.413 55.643 56.048 0.013 0.000 1.038 128 H CB 0.915 30.685 29.762 0.015 0.000 1.365 128 H HN 0.539 nan 8.280 nan 0.000 0.780 129 E N 0.017 120.312 120.200 0.158 0.000 2.435 129 E HA 0.531 4.881 4.350 -0.000 0.000 0.277 129 E C -1.414 175.231 176.600 0.075 0.000 1.106 129 E CA -1.015 55.435 56.400 0.084 0.000 0.868 129 E CB 2.388 32.116 29.700 0.046 0.000 1.454 129 E HN 0.382 nan 8.360 nan 0.000 0.452 130 V N -2.569 117.376 119.914 0.052 0.000 3.188 130 V HA 0.849 4.969 4.120 -0.000 0.000 0.305 130 V C -0.928 175.172 176.094 0.010 0.000 1.232 130 V CA -0.789 61.542 62.300 0.052 0.000 1.043 130 V CB 1.900 33.790 31.823 0.113 0.000 1.068 130 V HN 0.676 nan 8.190 nan 0.000 0.439 131 S N 1.791 117.473 115.700 -0.030 0.000 2.519 131 S HA 0.836 5.306 4.470 -0.000 0.000 0.309 131 S C -1.216 173.514 174.600 0.216 0.000 1.100 131 S CA -0.254 57.870 58.200 -0.126 0.000 1.059 131 S CB 1.083 63.941 63.200 -0.569 0.000 1.008 131 S HN 0.784 nan 8.310 nan 0.000 0.478 132 F N 2.210 122.348 119.950 0.312 0.000 2.573 132 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 132 F C -0.244 175.733 175.800 0.295 0.000 1.148 132 F CA -0.516 57.621 58.000 0.227 0.000 0.940 132 F CB 1.429 40.501 39.000 0.119 0.000 1.214 132 F HN 0.471 nan 8.300 nan 0.000 0.448 133 Q N 3.050 123.029 119.800 0.298 0.000 2.221 133 Q HA 0.476 4.816 4.340 -0.000 0.000 0.242 133 Q C -0.130 175.870 176.000 0.001 0.000 0.940 133 Q CA -0.707 55.135 55.803 0.066 0.000 0.896 133 Q CB 2.611 31.348 28.738 -0.001 0.000 1.226 133 Q HN 0.640 nan 8.270 nan 0.000 0.463 134 V N -0.069 119.675 119.914 -0.284 0.000 2.735 134 V HA 0.030 4.150 4.120 -0.000 0.000 0.234 134 V C 0.044 175.842 176.094 -0.492 0.000 1.121 134 V CA 0.824 62.864 62.300 -0.433 0.000 1.160 134 V CB -0.047 31.349 31.823 -0.712 0.000 0.908 134 V HN 0.745 nan 8.190 nan 0.000 0.495 135 H N -0.388 118.572 119.070 -0.183 0.000 2.810 135 H HA 0.559 5.115 4.556 -0.000 0.000 0.316 135 H C 0.565 175.682 175.328 -0.351 0.000 1.426 135 H CA -0.028 55.905 56.048 -0.191 0.000 1.413 135 H CB 0.540 30.199 29.762 -0.171 0.000 1.874 135 H HN 0.108 nan 8.280 nan 0.000 0.737 136 S N -0.976 114.685 115.700 -0.064 0.000 2.574 136 S HA 0.082 4.552 4.470 -0.000 0.000 0.242 136 S C 0.485 175.104 174.600 0.031 0.000 0.982 136 S CA 0.095 58.310 58.200 0.025 0.000 0.977 136 S CB -0.519 62.786 63.200 0.175 0.000 0.814 136 S HN 0.797 nan 8.310 nan 0.000 0.464 137 E N -0.666 119.399 120.200 -0.224 0.000 2.703 137 E HA 0.320 4.670 4.350 -0.000 0.000 0.214 137 E C -0.523 176.012 176.600 -0.109 0.000 0.944 137 E CA -0.269 56.116 56.400 -0.025 0.000 1.299 137 E CB 0.658 30.367 29.700 0.014 0.000 1.189 137 E HN 0.234 nan 8.360 nan 0.000 0.597 138 V N 1.372 121.087 119.914 -0.332 0.000 2.709 138 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 138 V C -1.083 174.658 176.094 -0.588 0.000 1.062 138 V CA -0.611 61.591 62.300 -0.163 0.000 0.901 138 V CB 1.209 33.097 31.823 0.108 0.000 1.003 138 V HN 0.209 nan 8.190 nan 0.000 0.425 139 F N 0.982 120.994 119.950 0.104 0.000 2.789 139 F HA 0.859 5.386 4.527 -0.000 0.000 0.319 139 F C -0.087 175.753 175.800 0.066 0.000 1.168 139 F CA -0.749 57.303 58.000 0.086 0.000 0.934 139 F CB 2.038 41.087 39.000 0.081 0.000 1.375 139 F HN 0.528 nan 8.300 nan 0.000 0.480 140 A N 1.852 124.847 122.820 0.290 0.000 2.768 140 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 140 A C -1.282 176.384 177.584 0.137 0.000 1.159 140 A CA -0.768 51.363 52.037 0.157 0.000 0.783 140 A CB 0.377 19.428 19.000 0.085 0.000 1.333 140 A HN 0.498 nan 8.150 nan 0.000 0.412 141 K N 0.477 120.950 120.400 0.123 0.000 2.326 141 K HA 0.509 4.829 4.320 -0.000 0.000 0.275 141 K C 0.753 177.387 176.600 0.057 0.000 1.018 141 K CA 0.433 56.768 56.287 0.080 0.000 0.962 141 K CB 0.947 33.483 32.500 0.059 0.000 0.953 141 K HN 0.898 nan 8.250 nan 0.000 0.475 142 V N -0.815 119.127 119.914 0.047 0.000 4.087 142 V HA 0.639 4.759 4.120 -0.000 0.000 0.307 142 V C -0.769 175.339 176.094 0.024 0.000 1.472 142 V CA -0.993 61.325 62.300 0.031 0.000 0.924 142 V CB 0.798 32.636 31.823 0.025 0.000 1.193 142 V HN 0.643 nan 8.190 nan 0.000 0.472 143 I N 0.197 120.776 120.570 0.015 0.000 2.644 143 I HA 0.908 5.078 4.170 -0.000 0.000 0.291 143 I C -1.066 175.056 176.117 0.008 0.000 1.180 143 I CA -1.080 60.215 61.300 -0.008 0.000 1.040 143 I CB 1.946 39.931 38.000 -0.024 0.000 1.255 143 I HN 0.743 nan 8.210 nan 0.000 0.422 144 V N 1.453 121.374 119.914 0.012 0.000 2.969 144 V HA 0.842 4.962 4.120 -0.000 0.000 0.304 144 V C -1.157 174.993 176.094 0.094 0.000 1.192 144 V CA -0.453 61.892 62.300 0.075 0.000 0.962 144 V CB 1.738 33.641 31.823 0.132 0.000 1.045 144 V HN 1.071 nan 8.190 nan 0.000 0.428 145 N N 1.291 120.046 118.700 0.092 0.000 3.997 145 N HA 0.625 5.365 4.740 -0.000 0.000 0.209 145 N C -2.039 173.515 175.510 0.073 0.000 1.108 145 N CA -0.224 52.879 53.050 0.088 0.000 1.020 145 N CB 2.091 40.578 38.487 -0.000 0.000 1.628 145 N HN 0.817 nan 8.380 nan 0.000 0.588 146 V N 1.837 121.806 119.914 0.092 0.000 2.876 146 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 146 V C 0.223 176.360 176.094 0.072 0.000 1.085 146 V CA -0.481 61.864 62.300 0.074 0.000 0.945 146 V CB 1.540 33.410 31.823 0.078 0.000 1.017 146 V HN 0.670 nan 8.190 nan 0.000 0.428 147 V N 0.130 120.076 119.914 0.054 0.000 3.856 147 V HA 0.938 5.058 4.120 -0.000 0.000 0.302 147 V C 0.264 176.384 176.094 0.043 0.000 1.389 147 V CA -0.586 61.740 62.300 0.044 0.000 0.964 147 V CB 1.416 33.257 31.823 0.029 0.000 1.227 147 V HN 1.094 nan 8.190 nan 0.000 0.474 148 A N 1.560 124.399 122.820 0.032 0.000 2.923 148 A HA 0.672 4.992 4.320 -0.000 0.000 0.306 148 A C 0.170 177.770 177.584 0.027 0.000 1.542 148 A CA -0.150 51.905 52.037 0.030 0.000 1.225 148 A CB -1.332 17.680 19.000 0.019 0.000 1.147 148 A HN 0.900 nan 8.150 nan 0.000 0.542 149 E N 0.000 120.219 120.200 0.032 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.416 56.400 0.027 0.000 0.976 149 E CB 0.000 29.716 29.700 0.026 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440