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 3gfs_1_A DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.297 176.300 -0.006 0.000 1.140 3 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 3 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 4 L N 4.463 125.675 121.223 -0.017 0.000 2.362 4 L HA 0.850 5.190 4.340 -0.000 0.000 0.275 4 L C -1.868 174.987 176.870 -0.025 0.000 0.998 4 L CA -0.424 54.401 54.840 -0.025 0.000 0.820 4 L CB 2.167 44.203 42.059 -0.039 0.000 1.270 4 L HN 0.510 nan 8.230 nan 0.000 0.415 5 V N 6.486 126.384 119.914 -0.027 0.000 2.398 5 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 5 V C -0.011 176.064 176.094 -0.032 0.000 1.026 5 V CA -0.340 61.945 62.300 -0.025 0.000 0.868 5 V CB 1.557 33.372 31.823 -0.015 0.000 0.982 5 V HN 0.624 nan 8.190 nan 0.000 0.443 6 I N 4.340 124.893 120.570 -0.029 0.000 2.382 6 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 6 I C -0.165 175.935 176.117 -0.029 0.000 1.002 6 I CA -0.526 60.752 61.300 -0.037 0.000 1.135 6 I CB 1.640 39.625 38.000 -0.025 0.000 1.288 6 I HN 0.578 nan 8.210 nan 0.000 0.448 7 N N 4.707 123.392 118.700 -0.024 0.000 2.408 7 N HA 0.206 4.946 4.740 -0.000 0.000 0.257 7 N C 0.909 176.407 175.510 -0.019 0.000 1.064 7 N CA -0.118 52.922 53.050 -0.017 0.000 0.952 7 N CB 1.578 40.065 38.487 -0.000 0.000 1.093 7 N HN 0.713 nan 8.380 nan 0.000 0.490 8 G N 1.866 110.641 108.800 -0.041 0.000 2.880 8 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.209 8 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.209 8 G C 0.497 175.359 174.900 -0.064 0.000 1.157 8 G CA 0.096 45.165 45.100 -0.051 0.000 0.779 8 G HN 0.566 nan 8.290 nan 0.000 0.539 9 T N 1.905 116.421 114.554 -0.062 0.000 2.794 9 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 9 T C -1.206 173.513 174.700 0.032 0.000 0.949 9 T CA -1.577 60.496 62.100 -0.044 0.000 1.101 9 T CB 1.882 70.718 68.868 -0.053 0.000 0.905 9 T HN -0.030 nan 8.240 nan 0.000 0.516 10 P HA 0.118 nan 4.420 nan 0.000 0.255 10 P C -0.048 177.305 177.300 0.089 0.000 1.248 10 P CA 0.017 63.178 63.100 0.100 0.000 0.807 10 P CB 0.310 32.089 31.700 0.130 0.000 1.150 11 R N 0.899 121.432 120.500 0.055 0.000 2.234 11 R HA 0.226 4.566 4.340 -0.000 0.000 0.324 11 R C 1.279 177.585 176.300 0.010 0.000 1.054 11 R CA -0.248 55.841 56.100 -0.018 0.000 0.912 11 R CB 0.704 30.846 30.300 -0.265 0.000 1.030 11 R HN 0.005 nan 8.270 nan 0.000 0.455 12 K N 1.693 122.193 120.400 0.166 0.000 2.280 12 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 12 K C 1.027 177.743 176.600 0.192 0.000 1.047 12 K CA 1.024 57.413 56.287 0.170 0.000 0.942 12 K CB 0.086 32.689 32.500 0.172 0.000 0.739 12 K HN 0.675 nan 8.250 nan 0.000 0.457 13 H N -1.408 117.687 119.070 0.042 0.000 2.542 13 H HA 0.234 4.789 4.556 -0.000 0.000 0.283 13 H C 0.469 175.822 175.328 0.042 0.000 1.059 13 H CA -0.377 55.693 56.048 0.036 0.000 1.162 13 H CB -0.513 29.267 29.762 0.030 0.000 1.539 13 H HN -0.025 nan 8.280 nan 0.000 0.543 14 G N 1.259 109.940 108.800 -0.198 0.000 2.491 14 G HA2 0.089 4.049 3.960 -0.000 0.000 0.242 14 G HA3 0.089 4.049 3.960 -0.000 0.000 0.242 14 G C 0.756 175.629 174.900 -0.045 0.000 1.266 14 G CA -0.644 44.365 45.100 -0.152 0.000 0.844 14 G HN 0.291 nan 8.290 nan 0.000 0.571 15 R N 0.562 121.044 120.500 -0.029 0.000 2.096 15 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 15 R C 2.731 179.026 176.300 -0.008 0.000 1.127 15 R CA 1.807 57.903 56.100 -0.007 0.000 0.968 15 R CB -0.386 29.914 30.300 -0.000 0.000 0.861 15 R HN 0.578 nan 8.270 nan 0.000 0.440 16 T N 0.588 115.126 114.554 -0.026 0.000 2.788 16 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 16 T C 1.730 176.424 174.700 -0.009 0.000 1.044 16 T CA 1.186 63.268 62.100 -0.031 0.000 1.139 16 T CB -0.171 68.655 68.868 -0.069 0.000 0.867 16 T HN 0.307 nan 8.240 nan 0.000 0.454 17 R N 0.604 121.102 120.500 -0.003 0.000 2.096 17 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 17 R C 2.320 178.641 176.300 0.034 0.000 1.127 17 R CA 1.147 57.257 56.100 0.017 0.000 0.968 17 R CB -0.377 29.937 30.300 0.023 0.000 0.861 17 R HN 0.399 nan 8.270 nan 0.000 0.440 18 I N 0.563 121.154 120.570 0.034 0.000 2.202 18 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 18 I C 2.576 178.737 176.117 0.073 0.000 1.091 18 I CA 1.278 62.608 61.300 0.049 0.000 1.368 18 I CB -0.448 37.572 38.000 0.033 0.000 1.058 18 I HN 0.278 nan 8.210 nan 0.000 0.410 19 A N 0.816 123.667 122.820 0.052 0.000 1.908 19 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 19 A C 2.538 180.196 177.584 0.122 0.000 1.181 19 A CA 1.977 54.059 52.037 0.076 0.000 0.627 19 A CB -0.848 18.170 19.000 0.030 0.000 0.818 19 A HN 0.447 nan 8.150 nan 0.000 0.445 20 A N -0.643 122.219 122.820 0.070 0.000 1.902 20 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 20 A C 2.450 180.074 177.584 0.066 0.000 1.181 20 A CA 2.084 54.154 52.037 0.054 0.000 0.623 20 A CB -0.858 18.155 19.000 0.023 0.000 0.818 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 S N -1.650 114.095 115.700 0.074 0.000 2.368 21 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 21 S C 1.822 176.468 174.600 0.076 0.000 1.030 21 S CA 1.412 59.650 58.200 0.063 0.000 0.999 21 S CB -0.580 62.658 63.200 0.064 0.000 0.844 21 S HN 0.714 nan 8.310 nan 0.000 0.459 22 Y N 2.239 122.544 120.300 0.008 0.000 2.128 22 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 22 Y C 1.871 177.787 175.900 0.027 0.000 1.154 22 Y CA 1.360 59.464 58.100 0.008 0.000 1.149 22 Y CB -0.449 38.020 38.460 0.015 0.000 0.976 22 Y HN 0.177 nan 8.280 nan 0.000 0.505 23 I N 0.216 120.805 120.570 0.031 0.000 2.252 23 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 23 I C 2.689 178.808 176.117 0.003 0.000 1.102 23 I CA 1.198 62.507 61.300 0.016 0.000 1.385 23 I CB -0.779 37.281 38.000 0.100 0.000 1.064 23 I HN 0.364 nan 8.210 nan 0.000 0.414 24 A N 0.682 123.493 122.820 -0.015 0.000 1.933 24 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 24 A C 2.497 180.024 177.584 -0.094 0.000 1.175 24 A CA 1.852 53.875 52.037 -0.022 0.000 0.628 24 A CB -0.675 18.319 19.000 -0.010 0.000 0.814 24 A HN 0.437 nan 8.150 nan 0.000 0.444 25 A N -0.849 121.874 122.820 -0.160 0.000 1.930 25 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 25 A C 2.057 179.354 177.584 -0.478 0.000 1.176 25 A CA 1.438 53.322 52.037 -0.254 0.000 0.632 25 A CB -0.507 18.388 19.000 -0.175 0.000 0.819 25 A HN 0.579 nan 8.150 nan 0.000 0.445 26 L N -1.703 119.222 121.223 -0.497 0.000 2.093 26 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 26 L C 1.502 177.940 176.870 -0.721 0.000 1.085 26 L CA 1.820 56.264 54.840 -0.659 0.000 0.755 26 L CB -0.567 40.989 42.059 -0.839 0.000 0.904 26 L HN 0.481 nan 8.230 nan 0.000 0.435 27 Y N -1.195 118.911 120.300 -0.322 0.000 2.507 27 Y HA 0.246 4.796 4.550 -0.000 0.000 0.254 27 Y C 0.217 176.110 175.900 -0.012 0.000 1.171 27 Y CA -0.574 57.454 58.100 -0.120 0.000 1.238 27 Y CB -0.220 38.199 38.460 -0.069 0.000 1.148 27 Y HN 0.209 nan 8.280 nan 0.000 0.525 28 H N 0.328 119.417 119.070 0.032 0.000 2.677 28 H HA -0.149 4.407 4.556 -0.000 0.000 0.321 28 H C 0.484 175.832 175.328 0.032 0.000 1.171 28 H CA 1.006 57.063 56.048 0.015 0.000 1.139 28 H CB -1.729 28.034 29.762 0.001 0.000 1.515 28 H HN 0.407 nan 8.280 nan 0.000 0.423 29 T N -2.738 111.871 114.554 0.091 0.000 2.912 29 T HA 0.351 4.701 4.350 -0.000 0.000 0.280 29 T C 0.385 175.104 174.700 0.033 0.000 0.989 29 T CA -0.913 61.224 62.100 0.061 0.000 0.995 29 T CB 2.904 71.794 68.868 0.037 0.000 1.077 29 T HN 0.187 nan 8.240 nan 0.000 0.531 30 D N -0.233 120.176 120.400 0.015 0.000 2.362 30 D HA 0.370 5.010 4.640 -0.000 0.000 0.242 30 D C -0.955 175.336 176.300 -0.015 0.000 1.132 30 D CA -0.418 53.580 54.000 -0.002 0.000 0.907 30 D CB 0.679 41.469 40.800 -0.017 0.000 1.195 30 D HN 0.512 nan 8.370 nan 0.000 0.429 31 L N 3.713 124.923 121.223 -0.023 0.000 2.441 31 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 31 L C -1.405 175.430 176.870 -0.058 0.000 0.973 31 L CA -0.396 54.426 54.840 -0.030 0.000 0.842 31 L CB 1.355 43.410 42.059 -0.007 0.000 1.239 31 L HN 0.411 nan 8.230 nan 0.000 0.406 32 I N 4.397 124.906 120.570 -0.102 0.000 2.328 32 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 32 I C -0.788 175.270 176.117 -0.098 0.000 1.012 32 I CA -0.397 60.789 61.300 -0.190 0.000 1.195 32 I CB 1.410 39.197 38.000 -0.355 0.000 1.350 32 I HN 0.554 nan 8.210 nan 0.000 0.464 33 D N 7.312 127.703 120.400 -0.014 0.000 2.427 33 D HA 0.241 4.881 4.640 -0.000 0.000 0.226 33 D C 0.772 177.139 176.300 0.113 0.000 1.076 33 D CA -0.335 53.691 54.000 0.045 0.000 0.849 33 D CB 1.304 42.140 40.800 0.060 0.000 1.052 33 D HN 0.433 nan 8.370 nan 0.000 0.515 34 L N 2.550 123.829 121.223 0.093 0.000 2.549 34 L HA -0.093 4.247 4.340 -0.000 0.000 0.229 34 L C 2.088 179.037 176.870 0.132 0.000 1.158 34 L CA 0.660 55.588 54.840 0.146 0.000 0.842 34 L CB -0.342 41.781 42.059 0.107 0.000 0.952 34 L HN 0.368 nan 8.230 nan 0.000 0.452 35 S N -1.412 114.350 115.700 0.104 0.000 2.489 35 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 35 S C 1.432 176.090 174.600 0.096 0.000 0.995 35 S CA 0.455 58.712 58.200 0.094 0.000 0.934 35 S CB 0.126 63.374 63.200 0.080 0.000 0.771 35 S HN 0.547 nan 8.310 nan 0.000 0.522 36 E N -0.688 119.582 120.200 0.116 0.000 2.414 36 E HA 0.271 4.621 4.350 -0.000 0.000 0.208 36 E C -0.453 176.216 176.600 0.114 0.000 0.820 36 E CA -0.266 56.195 56.400 0.101 0.000 1.143 36 E CB 0.179 29.939 29.700 0.100 0.000 1.150 36 E HN 0.512 nan 8.360 nan 0.000 0.540 37 F N 3.114 123.073 119.950 0.015 0.000 2.619 37 F HA 0.146 4.673 4.527 0.000 0.000 0.350 37 F C -0.360 175.443 175.800 0.005 0.000 1.259 37 F CA -0.407 57.596 58.000 0.004 0.000 1.204 37 F CB 0.256 39.257 39.000 0.001 0.000 1.556 37 F HN -0.314 nan 8.300 nan 0.000 0.650 38 V N 6.831 126.681 119.914 -0.106 0.000 2.432 38 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 38 V C 0.229 176.251 176.094 -0.120 0.000 1.046 38 V CA -0.472 61.800 62.300 -0.047 0.000 0.945 38 V CB 1.049 32.854 31.823 -0.031 0.000 0.992 38 V HN 0.440 nan 8.190 nan 0.000 0.471 39 L N 7.442 128.658 121.223 -0.012 0.000 2.331 39 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 39 L C -1.824 175.087 176.870 0.069 0.000 1.022 39 L CA -1.760 53.058 54.840 -0.036 0.000 0.812 39 L CB 1.908 43.954 42.059 -0.022 0.000 1.257 39 L HN 0.466 nan 8.230 nan 0.000 0.435 40 P HA 0.068 nan 4.420 nan 0.000 0.271 40 P C -0.638 176.842 177.300 0.300 0.000 1.233 40 P CA -0.384 62.811 63.100 0.159 0.000 0.789 40 P CB 0.715 32.504 31.700 0.147 0.000 0.951 41 V N 2.477 122.523 119.914 0.221 0.000 2.529 41 V HA -0.053 4.067 4.120 -0.000 0.000 0.292 41 V C 0.939 177.169 176.094 0.226 0.000 1.028 41 V CA -0.105 62.330 62.300 0.225 0.000 1.074 41 V CB -0.993 30.908 31.823 0.131 0.000 0.958 41 V HN 0.448 nan 8.190 nan 0.000 0.481 42 F N 6.379 126.324 119.950 -0.008 0.000 2.623 42 F HA -0.018 4.509 4.527 -0.000 0.000 0.381 42 F C 1.181 176.894 175.800 -0.144 0.000 1.081 42 F CA 0.732 58.522 58.000 -0.351 0.000 1.293 42 F CB 0.456 39.071 39.000 -0.642 0.000 1.006 42 F HN 0.765 nan 8.300 nan 0.000 0.578 43 N N 2.501 120.667 118.700 -0.891 0.000 2.082 43 N HA 0.175 4.915 4.740 -0.000 0.000 0.228 43 N C 0.897 175.933 175.510 -0.790 0.000 1.341 43 N CA 0.321 53.003 53.050 -0.613 0.000 0.873 43 N CB 0.381 38.711 38.487 -0.262 0.000 1.137 43 N HN 0.959 nan 8.380 nan 0.000 0.505 44 G N 0.121 108.013 108.800 -1.513 0.000 2.189 44 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 44 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 44 G C -0.463 174.240 174.900 -0.328 0.000 0.975 44 G CA 0.441 45.047 45.100 -0.823 0.000 0.644 44 G HN 0.416 nan 8.290 nan 0.000 0.537 45 E N 0.087 120.115 120.200 -0.287 0.000 2.354 45 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 45 E C 1.507 178.077 176.600 -0.050 0.000 1.036 45 E CA 0.261 56.588 56.400 -0.122 0.000 0.876 45 E CB 1.083 30.727 29.700 -0.094 0.000 1.009 45 E HN 0.434 nan 8.360 nan 0.000 0.416 46 A N 4.026 126.837 122.820 -0.015 0.000 1.902 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 46 A C 1.802 179.406 177.584 0.032 0.000 1.181 46 A CA 1.633 53.682 52.037 0.020 0.000 0.623 46 A CB -0.385 18.625 19.000 0.017 0.000 0.818 46 A HN 0.694 nan 8.150 nan 0.000 0.443 47 E N 0.051 120.261 120.200 0.017 0.000 2.153 47 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 47 E C 1.944 178.567 176.600 0.039 0.000 0.988 47 E CA 1.419 57.832 56.400 0.022 0.000 0.811 47 E CB -0.627 29.079 29.700 0.009 0.000 0.746 47 E HN 0.825 nan 8.360 nan 0.000 0.466 48 Q N 1.320 121.149 119.800 0.049 0.000 2.119 48 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 48 Q C 2.253 178.355 176.000 0.170 0.000 0.972 48 Q CA 1.886 57.749 55.803 0.101 0.000 0.847 48 Q CB 0.012 28.814 28.738 0.106 0.000 0.903 48 Q HN 0.395 nan 8.270 nan 0.000 0.433 49 S N -0.499 115.309 115.700 0.180 0.000 2.474 49 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 49 S C 1.244 175.920 174.600 0.127 0.000 0.997 49 S CA 0.905 59.240 58.200 0.225 0.000 0.949 49 S CB -0.030 63.296 63.200 0.211 0.000 0.766 49 S HN 0.381 nan 8.310 nan 0.000 0.517 50 E N 0.484 120.732 120.200 0.081 0.000 2.479 50 E HA 0.260 4.609 4.350 -0.000 0.000 0.193 50 E C -0.180 176.436 176.600 0.027 0.000 1.049 50 E CA -0.327 56.102 56.400 0.048 0.000 0.870 50 E CB -0.006 29.715 29.700 0.036 0.000 0.944 50 E HN 0.548 nan 8.360 nan 0.000 0.492 51 L N 1.631 122.868 121.223 0.022 0.000 2.559 51 L HA -0.116 4.223 4.340 -0.000 0.000 0.282 51 L C 1.617 178.473 176.870 -0.023 0.000 1.232 51 L CA -0.078 54.755 54.840 -0.012 0.000 0.885 51 L CB 0.453 42.491 42.059 -0.036 0.000 1.131 51 L HN 0.197 nan 8.230 nan 0.000 0.498 52 L N 2.943 124.149 121.223 -0.029 0.000 2.043 52 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 52 L C 2.499 179.352 176.870 -0.029 0.000 1.075 52 L CA 1.608 56.434 54.840 -0.023 0.000 0.752 52 L CB -0.452 41.591 42.059 -0.027 0.000 0.891 52 L HN 0.691 nan 8.230 nan 0.000 0.432 53 K N -0.312 120.039 120.400 -0.082 0.000 2.057 53 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 53 K C 2.045 178.635 176.600 -0.017 0.000 1.049 53 K CA 1.346 57.562 56.287 -0.118 0.000 0.931 53 K CB -0.181 32.131 32.500 -0.314 0.000 0.714 53 K HN 0.123 nan 8.250 nan 0.000 0.440 54 V N 1.828 121.682 119.914 -0.101 0.000 2.295 54 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 54 V C 2.431 178.529 176.094 0.007 0.000 1.049 54 V CA 1.642 63.875 62.300 -0.111 0.000 1.024 54 V CB -0.474 31.264 31.823 -0.142 0.000 0.648 54 V HN 0.357 nan 8.190 nan 0.000 0.447 55 Q N -0.119 119.692 119.800 0.017 0.000 2.061 55 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 55 Q C 2.274 178.297 176.000 0.038 0.000 0.984 55 Q CA 2.075 57.896 55.803 0.029 0.000 0.846 55 Q CB -0.379 28.372 28.738 0.022 0.000 0.902 55 Q HN 0.801 nan 8.270 nan 0.000 0.421 56 E N 0.445 120.685 120.200 0.066 0.000 2.051 56 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 56 E C 2.102 178.749 176.600 0.079 0.000 0.991 56 E CA 0.766 57.223 56.400 0.095 0.000 0.799 56 E CB -0.060 29.744 29.700 0.172 0.000 0.748 56 E HN 0.170 nan 8.360 nan 0.000 0.449 57 L N 1.598 122.897 121.223 0.126 0.000 1.990 57 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 57 L C 2.113 178.956 176.870 -0.045 0.000 1.072 57 L CA 2.040 56.879 54.840 -0.001 0.000 0.755 57 L CB -0.367 41.729 42.059 0.062 0.000 0.889 57 L HN 0.009 nan 8.230 nan 0.000 0.432 58 K N -0.986 119.409 120.400 -0.009 0.000 2.032 58 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 58 K C 2.138 178.697 176.600 -0.069 0.000 1.048 58 K CA 2.052 58.317 56.287 -0.037 0.000 0.927 58 K CB -0.290 32.212 32.500 0.004 0.000 0.712 58 K HN 0.530 nan 8.250 nan 0.000 0.441 59 Q N 0.273 120.050 119.800 -0.039 0.000 2.084 59 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 59 Q C 2.148 178.110 176.000 -0.064 0.000 0.978 59 Q CA 1.369 57.147 55.803 -0.042 0.000 0.844 59 Q CB -0.023 28.705 28.738 -0.017 0.000 0.898 59 Q HN 0.261 nan 8.270 nan 0.000 0.426 60 R N -0.326 120.131 120.500 -0.071 0.000 2.115 60 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 60 R C 2.264 178.492 176.300 -0.119 0.000 1.100 60 R CA 0.826 56.875 56.100 -0.086 0.000 0.980 60 R CB -0.061 30.181 30.300 -0.096 0.000 0.875 60 R HN 0.073 nan 8.270 nan 0.000 0.445 61 V N 0.040 119.856 119.914 -0.164 0.000 2.323 61 V HA -0.224 3.895 4.120 -0.000 0.000 0.244 61 V C 2.407 178.346 176.094 -0.258 0.000 1.041 61 V CA 2.240 64.391 62.300 -0.247 0.000 1.025 61 V CB -0.439 31.151 31.823 -0.388 0.000 0.656 61 V HN 0.390 nan 8.190 nan 0.000 0.451 62 T N -0.782 113.639 114.554 -0.222 0.000 2.833 62 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 62 T C 1.996 176.632 174.700 -0.106 0.000 1.054 62 T CA 1.773 63.771 62.100 -0.171 0.000 1.135 62 T CB -0.238 68.555 68.868 -0.126 0.000 0.869 62 T HN 0.420 nan 8.240 nan 0.000 0.466 63 K N 0.639 120.987 120.400 -0.087 0.000 2.097 63 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 63 K C 0.930 177.501 176.600 -0.049 0.000 1.050 63 K CA 0.685 56.938 56.287 -0.056 0.000 0.938 63 K CB -0.455 32.017 32.500 -0.046 0.000 0.718 63 K HN 0.425 nan 8.250 nan 0.000 0.442 64 A N 2.836 125.618 122.820 -0.064 0.000 2.511 64 A HA -0.031 4.289 4.320 -0.000 0.000 0.242 64 A C 0.629 178.198 177.584 -0.025 0.000 1.069 64 A CA 0.224 52.234 52.037 -0.044 0.000 0.763 64 A CB 0.184 19.151 19.000 -0.054 0.000 1.001 64 A HN 0.546 nan 8.150 nan 0.000 0.498 65 D N 1.184 121.580 120.400 -0.007 0.000 2.249 65 D HA 0.271 4.911 4.640 -0.000 0.000 0.205 65 D C 0.481 176.794 176.300 0.022 0.000 0.962 65 D CA 1.191 55.196 54.000 0.009 0.000 0.860 65 D CB -0.040 40.767 40.800 0.012 0.000 0.955 65 D HN 0.778 nan 8.370 nan 0.000 0.505 66 A N -0.301 122.527 122.820 0.013 0.000 2.589 66 A HA 0.632 4.952 4.320 -0.000 0.000 0.296 66 A C -1.476 176.112 177.584 0.007 0.000 1.062 66 A CA -0.814 51.234 52.037 0.019 0.000 0.686 66 A CB 1.284 20.293 19.000 0.015 0.000 1.282 66 A HN 0.110 nan 8.150 nan 0.000 0.404 67 I N 1.596 122.177 120.570 0.018 0.000 2.466 67 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 67 I C -0.784 175.329 176.117 -0.008 0.000 1.026 67 I CA -1.042 60.269 61.300 0.017 0.000 1.078 67 I CB 2.165 40.211 38.000 0.078 0.000 1.249 67 I HN 0.324 nan 8.210 nan 0.000 0.429 68 V N 6.828 126.726 119.914 -0.027 0.000 2.334 68 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 68 V C -0.151 175.925 176.094 -0.030 0.000 1.040 68 V CA -0.464 61.811 62.300 -0.042 0.000 0.866 68 V CB 1.232 33.020 31.823 -0.058 0.000 1.019 68 V HN 0.381 nan 8.190 nan 0.000 0.468 69 L N 7.607 128.809 121.223 -0.034 0.000 2.259 69 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 69 L C -0.547 176.292 176.870 -0.050 0.000 1.051 69 L CA 0.204 55.023 54.840 -0.036 0.000 0.824 69 L CB 0.783 42.816 42.059 -0.043 0.000 1.206 69 L HN 0.459 nan 8.230 nan 0.000 0.429 70 L N 4.173 125.368 121.223 -0.047 0.000 2.322 70 L HA 0.762 5.102 4.340 -0.000 0.000 0.279 70 L C 0.149 176.973 176.870 -0.076 0.000 1.036 70 L CA 0.023 54.829 54.840 -0.056 0.000 0.807 70 L CB 1.817 43.852 42.059 -0.040 0.000 1.226 70 L HN 0.627 nan 8.230 nan 0.000 0.433 71 S N 2.422 118.061 115.700 -0.101 0.000 2.533 71 S HA 0.735 5.204 4.470 -0.000 0.000 0.271 71 S C -2.928 171.553 174.600 -0.197 0.000 1.143 71 S CA -1.159 56.950 58.200 -0.152 0.000 0.891 71 S CB 2.063 65.173 63.200 -0.150 0.000 1.105 71 S HN 0.305 nan 8.310 nan 0.000 0.468 72 P HA 0.255 nan 4.420 nan 0.000 0.276 72 P C -1.120 175.937 177.300 -0.406 0.000 1.244 72 P CA -0.293 62.585 63.100 -0.369 0.000 0.801 72 P CB 0.399 31.748 31.700 -0.585 0.000 1.006 73 E N 1.396 121.461 120.200 -0.226 0.000 2.044 73 E HA 0.177 4.527 4.350 -0.000 0.000 0.282 73 E C -1.129 175.473 176.600 0.003 0.000 1.031 73 E CA -0.406 55.920 56.400 -0.123 0.000 0.824 73 E CB -0.049 29.627 29.700 -0.039 0.000 1.076 73 E HN 0.401 nan 8.360 nan 0.000 0.395 74 Y N 3.977 124.215 120.300 -0.104 0.000 2.369 74 Y HA 0.174 4.724 4.550 0.001 0.000 0.337 74 Y C -0.065 175.742 175.900 -0.155 0.000 0.961 74 Y CA -1.433 56.529 58.100 -0.229 0.000 1.186 74 Y CB 0.897 39.225 38.460 -0.220 0.000 1.139 74 Y HN 0.660 nan 8.280 nan 0.000 0.494 75 H N 1.187 120.348 119.070 0.152 0.000 2.756 75 H HA -0.185 4.370 4.556 -0.000 0.000 0.315 75 H C 0.551 175.913 175.328 0.057 0.000 1.210 75 H CA 0.489 56.583 56.048 0.077 0.000 1.150 75 H CB -1.817 27.982 29.762 0.060 0.000 1.463 75 H HN 0.833 nan 8.280 nan 0.000 0.427 76 S N -2.517 113.259 115.700 0.127 0.000 3.698 76 S HA -0.098 4.372 4.470 -0.000 0.000 0.338 76 S C 1.039 175.670 174.600 0.053 0.000 1.089 76 S CA 1.181 59.424 58.200 0.072 0.000 0.991 76 S CB -1.058 62.180 63.200 0.065 0.000 0.909 76 S HN 1.324 nan 8.310 nan 0.000 0.485 77 G N 0.026 108.856 108.800 0.050 0.000 2.608 77 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 77 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 77 G C -0.454 174.434 174.900 -0.019 0.000 1.425 77 G CA -0.504 44.608 45.100 0.020 0.000 0.787 77 G HN 0.560 nan 8.290 nan 0.000 0.484 78 M N 0.481 120.054 119.600 -0.045 0.000 2.207 78 M HA 0.542 5.022 4.480 -0.000 0.000 0.311 78 M C 0.808 177.059 176.300 -0.081 0.000 1.127 78 M CA -0.216 55.026 55.300 -0.097 0.000 1.181 78 M CB 0.717 33.266 32.600 -0.084 0.000 1.409 78 M HN 0.756 nan 8.290 nan 0.000 0.461 79 S N 1.373 116.969 115.700 -0.174 0.000 2.560 79 S HA 0.231 4.701 4.470 -0.000 0.000 0.284 79 S C 1.134 175.771 174.600 0.061 0.000 1.327 79 S CA -0.371 57.790 58.200 -0.066 0.000 1.055 79 S CB 0.688 63.779 63.200 -0.181 0.000 0.868 79 S HN 0.933 nan 8.310 nan 0.000 0.506 80 G N 1.881 110.772 108.800 0.151 0.000 2.450 80 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 80 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 80 G C 1.533 176.498 174.900 0.108 0.000 1.130 80 G CA 0.713 45.883 45.100 0.117 0.000 0.760 80 G HN 1.128 nan 8.290 nan 0.000 0.557 81 A N 0.525 123.418 122.820 0.123 0.000 1.883 81 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 81 A C 2.358 180.004 177.584 0.104 0.000 1.186 81 A CA 1.787 53.897 52.037 0.122 0.000 0.624 81 A CB -0.505 18.569 19.000 0.123 0.000 0.822 81 A HN 0.465 nan 8.150 nan 0.000 0.444 82 L N -0.365 120.893 121.223 0.058 0.000 2.017 82 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 82 L C 2.259 179.152 176.870 0.039 0.000 1.073 82 L CA 2.748 57.610 54.840 0.035 0.000 0.745 82 L CB -0.635 41.412 42.059 -0.019 0.000 0.894 82 L HN 0.325 nan 8.230 nan 0.000 0.432 83 K N 0.109 120.522 120.400 0.022 0.000 2.063 83 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 83 K C 2.051 178.662 176.600 0.017 0.000 1.048 83 K CA 1.823 58.110 56.287 -0.000 0.000 0.928 83 K CB -0.645 31.852 32.500 -0.006 0.000 0.713 83 K HN 0.488 nan 8.250 nan 0.000 0.442 84 N N -0.072 118.672 118.700 0.073 0.000 2.120 84 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 84 N C 1.477 177.135 175.510 0.247 0.000 1.024 84 N CA 1.790 54.914 53.050 0.124 0.000 0.852 84 N CB -0.420 38.182 38.487 0.191 0.000 1.003 84 N HN 0.269 nan 8.380 nan 0.000 0.424 85 A N 0.512 123.494 122.820 0.271 0.000 1.908 85 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 85 A C 2.303 180.066 177.584 0.298 0.000 1.181 85 A CA 1.172 53.416 52.037 0.345 0.000 0.627 85 A CB -0.855 18.269 19.000 0.207 0.000 0.818 85 A HN 0.390 nan 8.150 nan 0.000 0.445 86 L N -0.566 120.742 121.223 0.142 0.000 2.141 86 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 86 L C 1.758 178.623 176.870 -0.007 0.000 1.094 86 L CA 1.129 56.016 54.840 0.079 0.000 0.763 86 L CB -0.654 41.385 42.059 -0.034 0.000 0.908 86 L HN 0.277 nan 8.230 nan 0.000 0.437 87 D N -0.037 120.277 120.400 -0.143 0.000 2.263 87 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 87 D C 1.959 177.875 176.300 -0.640 0.000 0.971 87 D CA 1.298 54.994 54.000 -0.507 0.000 0.867 87 D CB -0.116 40.216 40.800 -0.780 0.000 0.929 87 D HN 0.267 nan 8.370 nan 0.000 0.492 88 F N 0.191 120.031 119.950 -0.183 0.000 2.456 88 F HA 0.069 4.596 4.527 -0.001 0.000 0.298 88 F C 1.399 177.220 175.800 0.035 0.000 1.104 88 F CA 0.297 58.305 58.000 0.013 0.000 1.435 88 F CB 0.119 39.202 39.000 0.138 0.000 1.078 88 F HN -0.146 nan 8.300 nan 0.000 0.546 89 L N -1.478 119.862 121.223 0.194 0.000 2.578 89 L HA 0.586 4.926 4.340 -0.000 0.000 0.259 89 L C 0.346 177.304 176.870 0.147 0.000 1.082 89 L CA -0.645 54.314 54.840 0.199 0.000 0.843 89 L CB 1.281 43.536 42.059 0.327 0.000 1.535 89 L HN -0.063 nan 8.230 nan 0.000 0.510 90 S N -2.448 113.370 115.700 0.197 0.000 2.724 90 S HA 0.128 4.598 4.470 -0.000 0.000 0.278 90 S C 0.372 175.100 174.600 0.213 0.000 1.190 90 S CA -0.022 58.269 58.200 0.152 0.000 0.860 90 S CB 0.791 64.039 63.200 0.080 0.000 1.206 90 S HN 0.620 nan 8.310 nan 0.000 0.507 91 S N -0.070 115.712 115.700 0.137 0.000 2.442 91 S HA -0.152 4.317 4.470 -0.000 0.000 0.236 91 S C 1.431 176.061 174.600 0.049 0.000 1.007 91 S CA 1.472 59.745 58.200 0.122 0.000 0.965 91 S CB -0.856 62.386 63.200 0.071 0.000 0.773 91 S HN 0.789 nan 8.310 nan 0.000 0.504 92 E N 0.927 121.144 120.200 0.028 0.000 2.209 92 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 92 E C 1.755 178.327 176.600 -0.047 0.000 0.993 92 E CA 1.277 57.669 56.400 -0.014 0.000 0.819 92 E CB -0.056 29.643 29.700 -0.002 0.000 0.745 92 E HN 0.648 nan 8.360 nan 0.000 0.477 93 Q N -1.611 118.147 119.800 -0.070 0.000 2.392 93 Q HA 0.136 4.476 4.340 -0.000 0.000 0.219 93 Q C 0.797 176.574 176.000 -0.372 0.000 0.895 93 Q CA 0.522 56.171 55.803 -0.256 0.000 0.929 93 Q CB 0.375 28.872 28.738 -0.401 0.000 1.077 93 Q HN 0.268 nan 8.270 nan 0.000 0.532 94 F N 0.104 120.047 119.950 -0.013 0.000 2.724 94 F HA 0.245 4.772 4.527 -0.000 0.000 0.306 94 F C 0.550 176.349 175.800 -0.003 0.000 1.100 94 F CA -0.583 57.416 58.000 -0.002 0.000 1.255 94 F CB 0.669 39.671 39.000 0.002 0.000 1.072 94 F HN -0.234 nan 8.300 nan 0.000 0.589 95 K N 0.902 121.353 120.400 0.084 0.000 2.466 95 K HA -0.170 4.150 4.320 -0.000 0.000 0.278 95 K C -0.311 176.282 176.600 -0.011 0.000 1.048 95 K CA 0.461 56.682 56.287 -0.111 0.000 1.088 95 K CB -0.169 32.111 32.500 -0.368 0.000 0.884 95 K HN 0.217 nan 8.250 nan 0.000 0.478 96 Y N -0.181 120.205 120.300 0.145 0.000 4.881 96 Y HA -0.330 4.220 4.550 -0.000 0.000 0.241 96 Y C 0.253 176.217 175.900 0.106 0.000 0.985 96 Y CA 1.134 59.308 58.100 0.124 0.000 1.976 96 Y CB -1.852 36.643 38.460 0.058 0.000 1.528 96 Y HN 0.632 nan 8.280 nan 0.000 0.581 97 K N 2.419 122.963 120.400 0.239 0.000 2.379 97 K HA 0.223 4.543 4.320 -0.000 0.000 0.284 97 K C -2.525 174.169 176.600 0.158 0.000 1.044 97 K CA -1.518 54.875 56.287 0.176 0.000 0.974 97 K CB 0.650 33.243 32.500 0.155 0.000 0.962 97 K HN -0.155 nan 8.250 nan 0.000 0.474 98 P HA -0.006 nan 4.420 nan 0.000 0.267 98 P C -1.274 176.046 177.300 0.034 0.000 1.209 98 P CA -0.183 62.959 63.100 0.071 0.000 0.763 98 P CB 0.790 32.544 31.700 0.090 0.000 0.816 99 V N 3.289 123.192 119.914 -0.019 0.000 2.638 99 V HA 0.677 4.796 4.120 -0.000 0.000 0.306 99 V C -0.051 175.987 176.094 -0.094 0.000 1.052 99 V CA -0.871 61.412 62.300 -0.029 0.000 0.885 99 V CB 1.982 33.801 31.823 -0.007 0.000 0.999 99 V HN 0.562 nan 8.190 nan 0.000 0.424 100 A N 5.668 128.437 122.820 -0.085 0.000 2.317 100 A HA 0.904 5.224 4.320 -0.000 0.000 0.327 100 A C -0.827 176.706 177.584 -0.086 0.000 1.178 100 A CA -0.524 51.451 52.037 -0.104 0.000 0.817 100 A CB 0.782 19.721 19.000 -0.101 0.000 1.189 100 A HN 0.805 nan 8.150 nan 0.000 0.489 101 L N 2.436 123.605 121.223 -0.091 0.000 2.309 101 L HA 0.659 4.999 4.340 -0.000 0.000 0.282 101 L C -0.531 176.295 176.870 -0.075 0.000 1.036 101 L CA -0.453 54.338 54.840 -0.082 0.000 0.806 101 L CB 1.459 43.466 42.059 -0.087 0.000 1.220 101 L HN 0.710 nan 8.230 nan 0.000 0.429 102 L N 2.994 124.175 121.223 -0.070 0.000 2.470 102 L HA 0.823 5.163 4.340 -0.000 0.000 0.268 102 L C -1.034 175.794 176.870 -0.069 0.000 0.964 102 L CA -0.218 54.582 54.840 -0.066 0.000 0.839 102 L CB 1.843 43.869 42.059 -0.055 0.000 1.276 102 L HN 0.730 nan 8.230 nan 0.000 0.403 103 A N 4.522 127.301 122.820 -0.069 0.000 2.355 103 A HA 0.789 5.108 4.320 -0.000 0.000 0.317 103 A C -1.324 176.223 177.584 -0.062 0.000 1.094 103 A CA -0.512 51.481 52.037 -0.074 0.000 0.764 103 A CB 1.892 20.850 19.000 -0.071 0.000 1.230 103 A HN 0.414 nan 8.150 nan 0.000 0.448 104 V N 2.036 121.909 119.914 -0.068 0.000 2.328 104 V HA 0.643 4.763 4.120 -0.000 0.000 0.278 104 V C 0.507 176.580 176.094 -0.035 0.000 1.021 104 V CA -0.122 62.154 62.300 -0.041 0.000 0.838 104 V CB 0.805 32.605 31.823 -0.039 0.000 0.999 104 V HN 1.168 nan 8.190 nan 0.000 0.447 105 A N 3.417 126.235 122.820 -0.005 0.000 2.337 105 A HA 0.754 5.074 4.320 -0.000 0.000 0.331 105 A C 1.278 178.876 177.584 0.023 0.000 1.137 105 A CA 0.011 52.052 52.037 0.007 0.000 0.807 105 A CB 1.513 20.518 19.000 0.008 0.000 1.250 105 A HN 0.925 nan 8.150 nan 0.000 0.468 106 G N -0.296 108.521 108.800 0.028 0.000 2.679 106 G HA2 0.455 4.415 3.960 -0.000 0.000 0.212 106 G HA3 0.455 4.415 3.960 -0.000 0.000 0.212 106 G C 0.865 175.777 174.900 0.020 0.000 1.137 106 G CA 1.104 46.220 45.100 0.027 0.000 0.787 106 G HN 2.115 nan 8.290 nan 0.000 0.534 107 G N -2.376 106.437 108.800 0.022 0.000 2.293 107 G HA2 0.464 4.423 3.960 -0.000 0.000 0.282 107 G HA3 0.464 4.423 3.960 -0.000 0.000 0.282 107 G C 0.699 175.610 174.900 0.018 0.000 1.299 107 G CA 0.356 45.466 45.100 0.017 0.000 1.018 107 G HN 1.730 nan 8.290 nan 0.000 0.478 108 G N -0.169 108.639 108.800 0.014 0.000 2.622 108 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.307 108 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.307 108 G C 0.487 175.396 174.900 0.015 0.000 1.226 108 G CA 1.257 46.365 45.100 0.014 0.000 0.997 108 G HN 1.470 nan 8.290 nan 0.000 0.551 109 D N 2.177 122.586 120.400 0.015 0.000 2.427 109 D HA 0.378 5.018 4.640 -0.000 0.000 0.224 109 D C 1.216 177.524 176.300 0.014 0.000 1.157 109 D CA 0.796 54.804 54.000 0.014 0.000 0.828 109 D CB -0.159 40.648 40.800 0.011 0.000 0.974 109 D HN 0.683 nan 8.370 nan 0.000 0.498 110 G N -0.666 108.144 108.800 0.017 0.000 2.503 110 G HA2 0.436 4.396 3.960 -0.000 0.000 0.257 110 G HA3 0.436 4.396 3.960 -0.000 0.000 0.257 110 G C 0.996 175.900 174.900 0.007 0.000 1.214 110 G CA 0.273 45.382 45.100 0.015 0.000 0.839 110 G HN 0.242 nan 8.290 nan 0.000 0.559 111 G N 0.560 109.358 108.800 -0.003 0.000 3.031 111 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.198 111 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.198 111 G C 1.290 176.175 174.900 -0.023 0.000 1.242 111 G CA 0.341 45.432 45.100 -0.016 0.000 0.878 111 G HN 0.497 nan 8.290 nan 0.000 0.493 112 I N 2.355 122.915 120.570 -0.017 0.000 2.226 112 I HA -0.085 4.084 4.170 -0.000 0.000 0.245 112 I C 2.464 178.567 176.117 -0.023 0.000 1.100 112 I CA 1.752 63.040 61.300 -0.021 0.000 1.374 112 I CB -1.189 36.802 38.000 -0.015 0.000 1.057 112 I HN 0.267 nan 8.210 nan 0.000 0.413 113 N N 1.249 119.940 118.700 -0.014 0.000 2.104 113 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 113 N C 1.919 177.416 175.510 -0.022 0.000 1.024 113 N CA 1.666 54.709 53.050 -0.012 0.000 0.853 113 N CB -0.175 38.314 38.487 0.003 0.000 1.008 113 N HN 0.362 nan 8.380 nan 0.000 0.424 114 A N 1.350 124.152 122.820 -0.030 0.000 1.902 114 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 114 A C 2.442 179.991 177.584 -0.058 0.000 1.181 114 A CA 0.841 52.849 52.037 -0.049 0.000 0.623 114 A CB -0.720 18.240 19.000 -0.067 0.000 0.818 114 A HN 0.195 nan 8.150 nan 0.000 0.443 115 L N -0.264 120.927 121.223 -0.055 0.000 1.989 115 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 115 L C 2.394 179.228 176.870 -0.061 0.000 1.071 115 L CA 1.503 56.306 54.840 -0.061 0.000 0.749 115 L CB -0.762 41.264 42.059 -0.055 0.000 0.890 115 L HN 0.377 nan 8.230 nan 0.000 0.431 116 N N 0.109 118.780 118.700 -0.050 0.000 2.104 116 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 116 N C 1.557 177.035 175.510 -0.055 0.000 1.024 116 N CA 1.506 54.527 53.050 -0.049 0.000 0.853 116 N CB -0.721 37.743 38.487 -0.037 0.000 1.008 116 N HN 0.406 nan 8.380 nan 0.000 0.424 117 N N 0.445 119.115 118.700 -0.050 0.000 2.069 117 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 117 N C 1.625 177.091 175.510 -0.073 0.000 1.031 117 N CA 1.172 54.190 53.050 -0.053 0.000 0.852 117 N CB 0.013 38.475 38.487 -0.042 0.000 1.018 117 N HN 0.173 nan 8.380 nan 0.000 0.423 118 M N 0.178 119.729 119.600 -0.081 0.000 2.132 118 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 118 M C 2.460 178.692 176.300 -0.114 0.000 1.065 118 M CA 1.181 56.420 55.300 -0.102 0.000 1.122 118 M CB -0.243 32.297 32.600 -0.099 0.000 1.365 118 M HN 0.128 nan 8.290 nan 0.000 0.411 119 R N -0.025 120.416 120.500 -0.098 0.000 2.081 119 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 119 R C 1.975 178.213 176.300 -0.103 0.000 1.131 119 R CA 1.902 57.942 56.100 -0.100 0.000 0.960 119 R CB -0.229 30.021 30.300 -0.083 0.000 0.856 119 R HN 0.296 nan 8.270 nan 0.000 0.436 120 T N 0.124 114.623 114.554 -0.092 0.000 2.777 120 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 120 T C 1.798 176.433 174.700 -0.108 0.000 1.040 120 T CA 1.376 63.422 62.100 -0.090 0.000 1.141 120 T CB -0.089 68.736 68.868 -0.072 0.000 0.868 120 T HN 0.027 nan 8.240 nan 0.000 0.444 121 V N 1.708 121.551 119.914 -0.118 0.000 2.358 121 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 121 V C 2.585 178.563 176.094 -0.194 0.000 1.047 121 V CA 1.287 63.501 62.300 -0.143 0.000 1.035 121 V CB -0.538 31.198 31.823 -0.144 0.000 0.658 121 V HN 0.416 nan 8.190 nan 0.000 0.452 122 M N -0.514 118.957 119.600 -0.216 0.000 2.159 122 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 122 M C 2.258 178.445 176.300 -0.189 0.000 1.063 122 M CA 1.540 56.677 55.300 -0.272 0.000 1.110 122 M CB -1.401 31.055 32.600 -0.239 0.000 1.374 122 M HN 0.256 nan 8.290 nan 0.000 0.411 123 R N 0.237 120.648 120.500 -0.148 0.000 2.120 123 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 123 R C 2.090 178.296 176.300 -0.156 0.000 1.123 123 R CA 1.533 57.548 56.100 -0.143 0.000 0.975 123 R CB -0.490 29.730 30.300 -0.133 0.000 0.866 123 R HN 0.454 nan 8.270 nan 0.000 0.446 124 G N 0.171 108.889 108.800 -0.136 0.000 2.448 124 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 124 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 124 G C 1.120 175.974 174.900 -0.076 0.000 1.127 124 G CA 1.008 46.041 45.100 -0.111 0.000 0.766 124 G HN 0.349 nan 8.290 nan 0.000 0.552 125 V N -4.636 115.228 119.914 -0.084 0.000 3.342 125 V HA 0.462 4.582 4.120 -0.000 0.000 0.322 125 V C 0.932 177.102 176.094 0.126 0.000 1.370 125 V CA -0.523 61.780 62.300 0.005 0.000 1.170 125 V CB -1.369 30.418 31.823 -0.060 0.000 1.101 125 V HN 0.419 nan 8.190 nan 0.000 0.442 126 Y N -0.314 119.940 120.300 -0.077 0.000 4.729 126 Y HA -0.285 4.265 4.550 -0.000 0.000 0.239 126 Y C 1.218 177.084 175.900 -0.057 0.000 1.043 126 Y CA 0.110 58.153 58.100 -0.095 0.000 2.045 126 Y CB -1.259 37.100 38.460 -0.168 0.000 1.599 126 Y HN 0.715 nan 8.280 nan 0.000 0.655 127 A N 1.002 123.891 122.820 0.115 0.000 2.366 127 A HA 0.347 4.667 4.320 -0.000 0.000 0.249 127 A C 0.426 178.077 177.584 0.111 0.000 1.084 127 A CA 0.302 52.417 52.037 0.130 0.000 0.794 127 A CB 0.196 19.215 19.000 0.031 0.000 1.034 127 A HN 0.455 nan 8.150 nan 0.000 0.491 128 N N 1.502 120.286 118.700 0.140 0.000 2.767 128 N HA 0.297 5.037 4.740 -0.000 0.000 0.238 128 N C -0.958 174.541 175.510 -0.018 0.000 1.083 128 N CA -0.236 52.878 53.050 0.106 0.000 0.964 128 N CB 0.100 38.696 38.487 0.181 0.000 1.252 128 N HN 0.263 nan 8.380 nan 0.000 0.512 129 V N 5.239 125.115 119.914 -0.063 0.000 2.439 129 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 129 V C 1.302 177.260 176.094 -0.228 0.000 1.040 129 V CA -0.751 61.470 62.300 -0.130 0.000 1.002 129 V CB -0.326 31.430 31.823 -0.111 0.000 1.000 129 V HN 0.505 nan 8.190 nan 0.000 0.477 130 I N 4.010 124.363 120.570 -0.362 0.000 2.882 130 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 130 I C -1.432 174.490 176.117 -0.326 0.000 1.139 130 I CA -1.402 59.532 61.300 -0.610 0.000 1.379 130 I CB 0.280 37.802 38.000 -0.797 0.000 1.410 130 I HN 0.334 nan 8.210 nan 0.000 0.594 131 P HA -0.158 nan 4.420 nan 0.000 0.214 131 P C 0.016 177.262 177.300 -0.090 0.000 1.163 131 P CA 1.333 64.370 63.100 -0.105 0.000 0.883 131 P CB 0.036 31.724 31.700 -0.018 0.000 0.788 132 K N 1.215 121.563 120.400 -0.087 0.000 2.436 132 K HA 0.011 4.331 4.320 -0.000 0.000 0.282 132 K C 0.205 176.758 176.600 -0.079 0.000 1.044 132 K CA 0.204 56.455 56.287 -0.061 0.000 1.028 132 K CB -0.051 32.427 32.500 -0.037 0.000 0.919 132 K HN 0.188 nan 8.250 nan 0.000 0.474 133 Q N 3.312 123.073 119.800 -0.065 0.000 2.397 133 Q HA 0.525 4.865 4.340 -0.000 0.000 0.275 133 Q C -1.615 174.347 176.000 -0.062 0.000 1.090 133 Q CA -1.223 54.539 55.803 -0.069 0.000 0.809 133 Q CB 1.657 30.354 28.738 -0.068 0.000 1.362 133 Q HN 0.321 nan 8.270 nan 0.000 0.431 134 L N 1.713 122.895 121.223 -0.068 0.000 2.385 134 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 134 L C -1.379 175.442 176.870 -0.081 0.000 0.990 134 L CA -0.717 54.076 54.840 -0.079 0.000 0.821 134 L CB 2.399 44.408 42.059 -0.084 0.000 1.279 134 L HN 0.684 nan 8.230 nan 0.000 0.412 135 V N 5.722 125.583 119.914 -0.087 0.000 2.370 135 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 135 V C -0.384 175.646 176.094 -0.106 0.000 1.023 135 V CA -0.574 61.684 62.300 -0.070 0.000 0.857 135 V CB 1.546 33.348 31.823 -0.035 0.000 0.985 135 V HN 0.465 nan 8.190 nan 0.000 0.443 136 L N 6.561 127.741 121.223 -0.072 0.000 2.322 136 L HA 0.621 4.960 4.340 -0.000 0.000 0.279 136 L C 0.293 177.254 176.870 0.152 0.000 1.036 136 L CA 0.002 54.824 54.840 -0.029 0.000 0.807 136 L CB 1.457 43.492 42.059 -0.041 0.000 1.226 136 L HN 0.468 nan 8.230 nan 0.000 0.433 137 K N 3.029 123.697 120.400 0.447 0.000 2.258 137 K HA 0.504 4.824 4.320 -0.000 0.000 0.236 137 K C -1.900 174.751 176.600 0.086 0.000 1.008 137 K CA -1.892 54.509 56.287 0.189 0.000 0.869 137 K CB 0.779 33.340 32.500 0.101 0.000 1.171 137 K HN 0.082 nan 8.250 nan 0.000 0.447 138 P HA -0.165 nan 4.420 nan 0.000 0.217 138 P C 1.400 178.663 177.300 -0.062 0.000 1.148 138 P CA 0.754 63.846 63.100 -0.014 0.000 0.828 138 P CB 0.274 31.964 31.700 -0.017 0.000 0.783 139 V N -0.913 118.908 119.914 -0.156 0.000 2.759 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 139 V C 1.511 177.446 176.094 -0.265 0.000 1.080 139 V CA 1.943 64.101 62.300 -0.237 0.000 1.101 139 V CB -1.161 30.465 31.823 -0.329 0.000 0.698 139 V HN 0.239 nan 8.190 nan 0.000 0.477 140 H N -0.836 118.214 119.070 -0.033 0.000 2.539 140 H HA 0.320 4.876 4.556 -0.000 0.000 0.267 140 H C 0.094 175.383 175.328 -0.065 0.000 0.982 140 H CA -0.117 55.902 56.048 -0.049 0.000 1.146 140 H CB 0.324 30.058 29.762 -0.046 0.000 1.382 140 H HN 0.270 nan 8.280 nan 0.000 0.577 141 I N 1.029 121.616 120.570 0.029 0.000 2.433 141 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 141 I C -0.346 175.761 176.117 -0.017 0.000 1.001 141 I CA -0.847 60.453 61.300 -0.001 0.000 1.119 141 I CB 1.702 39.708 38.000 0.009 0.000 1.289 141 I HN 0.065 nan 8.210 nan 0.000 0.438 142 D N 6.013 126.398 120.400 -0.026 0.000 2.485 142 D HA 0.249 4.888 4.640 -0.000 0.000 0.229 142 D C 0.909 177.206 176.300 -0.005 0.000 1.101 142 D CA -0.327 53.661 54.000 -0.019 0.000 0.906 142 D CB 1.183 41.967 40.800 -0.027 0.000 1.019 142 D HN 0.233 nan 8.370 nan 0.000 0.516 143 V N 3.566 123.482 119.914 0.004 0.000 2.358 143 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 143 V C 2.185 178.289 176.094 0.018 0.000 1.047 143 V CA 1.310 63.619 62.300 0.016 0.000 1.035 143 V CB -0.277 31.559 31.823 0.023 0.000 0.658 143 V HN 0.496 nan 8.190 nan 0.000 0.452 144 E N 0.783 120.990 120.200 0.012 0.000 2.097 144 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 144 E C 1.469 178.077 176.600 0.014 0.000 1.000 144 E CA 1.289 57.696 56.400 0.012 0.000 0.804 144 E CB -0.526 29.178 29.700 0.007 0.000 0.740 144 E HN 0.596 nan 8.360 nan 0.000 0.454 145 N N 0.080 118.787 118.700 0.011 0.000 2.235 145 N HA 0.214 4.954 4.740 -0.000 0.000 0.209 145 N C -0.075 175.447 175.510 0.021 0.000 1.122 145 N CA 0.635 53.694 53.050 0.014 0.000 0.845 145 N CB 0.837 39.329 38.487 0.009 0.000 1.004 145 N HN 0.099 nan 8.380 nan 0.000 0.499 146 A N 0.299 123.132 122.820 0.023 0.000 2.560 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.299 146 A C 0.515 178.121 177.584 0.037 0.000 1.484 146 A CA 1.577 53.633 52.037 0.032 0.000 0.749 146 A CB -2.009 17.014 19.000 0.038 0.000 1.072 146 A HN 0.347 nan 8.150 nan 0.000 0.426 147 T N -2.214 112.349 114.554 0.015 0.000 2.711 147 T HA 0.614 4.963 4.350 -0.000 0.000 0.302 147 T C 0.009 174.656 174.700 -0.088 0.000 1.373 147 T CA 0.263 62.360 62.100 -0.005 0.000 1.000 147 T CB 1.196 70.074 68.868 0.016 0.000 1.483 147 T HN 1.805 nan 8.240 nan 0.000 0.499 148 V N 1.228 120.992 119.914 -0.249 0.000 2.834 148 V HA 0.914 5.034 4.120 -0.000 0.000 0.301 148 V C 0.656 176.624 176.094 -0.209 0.000 1.066 148 V CA -0.401 61.733 62.300 -0.277 0.000 1.052 148 V CB 0.334 31.858 31.823 -0.499 0.000 1.021 148 V HN 1.163 nan 8.190 nan 0.000 0.480 149 A N 2.407 125.160 122.820 -0.110 0.000 2.366 149 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 149 A C 1.167 178.710 177.584 -0.067 0.000 1.084 149 A CA -0.231 51.767 52.037 -0.065 0.000 0.794 149 A CB 0.083 19.067 19.000 -0.027 0.000 1.034 149 A HN 0.983 nan 8.150 nan 0.000 0.491 150 E N 1.462 121.639 120.200 -0.040 0.000 2.160 150 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 150 E C 1.416 178.017 176.600 0.002 0.000 0.991 150 E CA 1.651 58.038 56.400 -0.021 0.000 0.810 150 E CB -0.394 29.303 29.700 -0.006 0.000 0.742 150 E HN 0.869 nan 8.360 nan 0.000 0.466 151 N N 0.989 119.702 118.700 0.022 0.000 2.364 151 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 151 N C 1.521 177.081 175.510 0.083 0.000 1.022 151 N CA 0.746 53.831 53.050 0.058 0.000 0.883 151 N CB -0.264 38.267 38.487 0.072 0.000 0.965 151 N HN 0.179 nan 8.380 nan 0.000 0.438 152 I N -0.621 119.986 120.570 0.062 0.000 4.057 152 I HA 0.169 4.339 4.170 -0.000 0.000 0.334 152 I C 1.503 177.609 176.117 -0.019 0.000 1.308 152 I CA -0.015 61.284 61.300 -0.003 0.000 1.125 152 I CB 0.065 38.027 38.000 -0.064 0.000 1.034 152 I HN -0.064 nan 8.210 nan 0.000 0.401 153 K N 0.323 120.717 120.400 -0.009 0.000 2.063 153 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 153 K C 1.878 178.534 176.600 0.092 0.000 1.048 153 K CA 1.724 58.038 56.287 0.045 0.000 0.928 153 K CB -0.062 32.470 32.500 0.054 0.000 0.713 153 K HN 0.198 nan 8.250 nan 0.000 0.442 154 E N 0.901 121.137 120.200 0.060 0.000 2.106 154 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 154 E C 1.811 178.442 176.600 0.052 0.000 0.984 154 E CA 1.484 57.920 56.400 0.061 0.000 0.806 154 E CB -0.046 29.680 29.700 0.043 0.000 0.750 154 E HN 0.073 nan 8.360 nan 0.000 0.458 155 S N -0.102 115.613 115.700 0.025 0.000 2.382 155 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 155 S C 1.948 176.557 174.600 0.015 0.000 1.027 155 S CA 1.158 59.359 58.200 0.002 0.000 0.991 155 S CB -0.280 62.894 63.200 -0.044 0.000 0.823 155 S HN 0.302 nan 8.310 nan 0.000 0.469 156 I N 1.370 121.967 120.570 0.045 0.000 2.252 156 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 156 I C 2.513 178.693 176.117 0.105 0.000 1.102 156 I CA 1.159 62.508 61.300 0.083 0.000 1.385 156 I CB -0.268 37.842 38.000 0.182 0.000 1.064 156 I HN 0.259 nan 8.210 nan 0.000 0.414 157 K N 1.401 121.894 120.400 0.155 0.000 2.057 157 K HA -0.221 4.098 4.320 -0.000 0.000 0.207 157 K C 1.914 178.569 176.600 0.092 0.000 1.049 157 K CA 1.669 58.067 56.287 0.186 0.000 0.931 157 K CB -0.014 32.595 32.500 0.183 0.000 0.714 157 K HN 0.315 nan 8.250 nan 0.000 0.440 158 E N 0.523 120.759 120.200 0.061 0.000 2.077 158 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 158 E C 2.026 178.634 176.600 0.014 0.000 0.989 158 E CA 1.175 57.597 56.400 0.037 0.000 0.800 158 E CB -0.130 29.587 29.700 0.029 0.000 0.746 158 E HN 0.213 nan 8.360 nan 0.000 0.452 159 L N 0.652 121.871 121.223 -0.006 0.000 1.994 159 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 159 L C 2.246 179.074 176.870 -0.070 0.000 1.071 159 L CA 1.452 56.270 54.840 -0.037 0.000 0.745 159 L CB -0.337 41.694 42.059 -0.047 0.000 0.892 159 L HN -0.046 nan 8.230 nan 0.000 0.431 160 V N -0.292 119.546 119.914 -0.127 0.000 2.343 160 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 160 V C 2.491 178.494 176.094 -0.150 0.000 1.051 160 V CA 1.985 64.132 62.300 -0.255 0.000 1.036 160 V CB -0.680 30.739 31.823 -0.673 0.000 0.654 160 V HN 0.502 nan 8.190 nan 0.000 0.451 161 E N -0.151 120.013 120.200 -0.059 0.000 2.106 161 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 161 E C 2.249 178.876 176.600 0.045 0.000 0.984 161 E CA 1.336 57.743 56.400 0.012 0.000 0.806 161 E CB -0.072 29.658 29.700 0.050 0.000 0.750 161 E HN 0.724 nan 8.360 nan 0.000 0.458 162 E N 0.837 121.074 120.200 0.061 0.000 2.106 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 162 E C 2.148 178.882 176.600 0.224 0.000 0.984 162 E CA 0.526 57.018 56.400 0.153 0.000 0.806 162 E CB 0.031 29.811 29.700 0.133 0.000 0.750 162 E HN 0.093 nan 8.360 nan 0.000 0.458 163 L N 0.748 122.014 121.223 0.073 0.000 2.046 163 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 163 L C 2.257 179.187 176.870 0.099 0.000 1.077 163 L CA 1.934 56.802 54.840 0.046 0.000 0.747 163 L CB -0.630 41.400 42.059 -0.048 0.000 0.896 163 L HN 0.032 nan 8.230 nan 0.000 0.432 164 S N -0.756 114.974 115.700 0.051 0.000 2.382 164 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 164 S C 1.941 176.584 174.600 0.072 0.000 1.027 164 S CA 1.710 59.938 58.200 0.047 0.000 0.991 164 S CB -0.411 62.802 63.200 0.022 0.000 0.823 164 S HN 0.567 nan 8.310 nan 0.000 0.469 165 M N 0.194 119.848 119.600 0.091 0.000 2.080 165 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 165 M C 1.501 177.803 176.300 0.003 0.000 1.068 165 M CA 1.757 57.076 55.300 0.032 0.000 1.109 165 M CB -0.254 32.352 32.600 0.010 0.000 1.342 165 M HN 0.277 nan 8.290 nan 0.000 0.405 166 F N 0.262 120.208 119.950 -0.008 0.000 2.234 166 F HA -0.088 4.439 4.527 0.000 0.000 0.299 166 F C 2.559 178.358 175.800 -0.001 0.000 1.087 166 F CA 1.404 59.402 58.000 -0.003 0.000 1.340 166 F CB -0.777 38.224 39.000 0.002 0.000 1.031 166 F HN 0.248 nan 8.300 nan 0.000 0.500 167 A N -0.218 122.706 122.820 0.173 0.000 1.929 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 167 A C 2.153 179.767 177.584 0.050 0.000 1.176 167 A CA 1.276 53.372 52.037 0.098 0.000 0.628 167 A CB -0.415 18.627 19.000 0.071 0.000 0.816 167 A HN 0.311 nan 8.150 nan 0.000 0.444 168 K N -0.171 120.247 120.400 0.031 0.000 2.228 168 K HA 0.243 4.562 4.320 -0.000 0.000 0.202 168 K C 1.176 177.766 176.600 -0.016 0.000 1.051 168 K CA 0.408 56.698 56.287 0.005 0.000 0.960 168 K CB -0.200 32.300 32.500 -0.000 0.000 0.743 168 K HN 0.466 nan 8.250 nan 0.000 0.458 169 A N 0.000 122.799 122.820 -0.034 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 169 A CB 0.000 18.919 19.000 -0.136 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486