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 3e1b_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 L N 2.752 123.947 121.223 -0.046 0.000 2.514 2 L HA -0.064 4.275 4.340 -0.001 0.000 0.280 2 L C 1.386 178.207 176.870 -0.082 0.000 1.223 2 L CA 0.115 54.925 54.840 -0.050 0.000 0.864 2 L CB 0.663 42.697 42.059 -0.041 0.000 1.118 2 L HN 0.396 nan 8.230 nan 0.000 0.494 3 Q N 2.409 122.156 119.800 -0.087 0.000 2.045 3 Q HA -0.094 4.246 4.340 -0.001 0.000 0.206 3 Q C -1.402 174.471 176.000 -0.213 0.000 0.991 3 Q CA 1.266 56.981 55.803 -0.147 0.000 0.851 3 Q CB -1.722 26.979 28.738 -0.063 0.000 0.911 3 Q HN 0.544 nan 8.270 nan 0.000 0.418 4 P HA 0.046 nan 4.420 nan 0.000 0.274 4 P C 0.069 177.341 177.300 -0.046 0.000 1.231 4 P CA 0.133 63.214 63.100 -0.032 0.000 0.790 4 P CB 0.444 32.153 31.700 0.014 0.000 0.951 5 K N 0.945 121.368 120.400 0.039 0.000 3.385 5 K HA -0.334 3.985 4.320 -0.001 0.000 0.311 5 K C 0.622 177.239 176.600 0.029 0.000 1.225 5 K CA 1.901 58.228 56.287 0.066 0.000 0.975 5 K CB -1.647 30.879 32.500 0.044 0.000 1.256 5 K HN 0.373 nan 8.250 nan 0.000 0.418 6 R N 1.938 122.411 120.500 -0.045 0.000 2.487 6 R HA -0.014 4.326 4.340 -0.001 0.000 0.211 6 R C -0.023 176.280 176.300 0.006 0.000 1.354 6 R CA 1.097 57.172 56.100 -0.040 0.000 1.276 6 R CB -1.778 28.473 30.300 -0.082 0.000 0.935 6 R HN 0.458 nan 8.270 nan 0.000 0.483 7 T N -1.955 112.631 114.554 0.054 0.000 2.934 7 T HA -0.050 4.300 4.350 -0.001 0.000 0.306 7 T C 0.215 174.968 174.700 0.089 0.000 1.042 7 T CA -0.719 61.434 62.100 0.088 0.000 1.145 7 T CB 0.780 69.696 68.868 0.080 0.000 0.982 7 T HN 0.458 nan 8.240 nan 0.000 0.544 8 K N 4.445 124.917 120.400 0.121 0.000 2.095 8 K HA 0.244 4.564 4.320 -0.001 0.000 0.258 8 K C -0.024 176.711 176.600 0.225 0.000 1.120 8 K CA -0.575 55.804 56.287 0.154 0.000 1.026 8 K CB -1.112 31.482 32.500 0.156 0.000 1.256 8 K HN 0.695 nan 8.250 nan 0.000 0.360 9 F N 0.848 120.829 119.950 0.052 0.000 2.032 9 F HA -0.337 4.190 4.527 -0.000 0.000 0.397 9 F C 0.216 176.050 175.800 0.057 0.000 1.124 9 F CA 0.430 58.459 58.000 0.048 0.000 1.255 9 F CB 0.385 39.410 39.000 0.041 0.000 2.708 9 F HN 0.637 nan 8.300 nan 0.000 0.638 10 R N 2.599 122.600 120.500 -0.833 0.000 2.280 10 R HA -0.111 4.229 4.340 -0.001 0.000 0.207 10 R C 1.732 177.754 176.300 -0.464 0.000 1.043 10 R CA 1.026 56.802 56.100 -0.539 0.000 1.006 10 R CB -0.284 29.769 30.300 -0.413 0.000 0.885 10 R HN 0.596 nan 8.270 nan 0.000 0.467 11 K N 0.830 120.859 120.400 -0.617 0.000 2.675 11 K HA -0.163 4.157 4.320 -0.001 0.000 0.195 11 K C 0.670 177.217 176.600 -0.088 0.000 1.036 11 K CA 0.847 56.966 56.287 -0.280 0.000 0.935 11 K CB -0.260 32.150 32.500 -0.149 0.000 0.779 11 K HN 0.183 nan 8.250 nan 0.000 0.494 12 M N 0.980 120.548 119.600 -0.052 0.000 2.444 12 M HA 0.199 4.679 4.480 -0.001 0.000 0.319 12 M C -1.026 175.325 176.300 0.084 0.000 1.183 12 M CA -0.537 54.778 55.300 0.025 0.000 1.032 12 M CB 1.336 33.955 32.600 0.031 0.000 1.569 12 M HN 0.267 nan 8.290 nan 0.000 0.468 13 H N 2.377 121.420 119.070 -0.045 0.000 2.996 13 H HA 0.241 4.796 4.556 -0.001 0.000 0.368 13 H C -0.817 174.477 175.328 -0.057 0.000 1.185 13 H CA -0.567 55.454 56.048 -0.045 0.000 1.160 13 H CB 1.752 31.494 29.762 -0.034 0.000 1.820 13 H HN 0.849 nan 8.280 nan 0.000 0.547 14 K N 1.931 122.070 120.400 -0.435 0.000 2.706 14 K HA 0.241 4.561 4.320 -0.001 0.000 0.217 14 K C -0.065 176.309 176.600 -0.376 0.000 1.019 14 K CA 0.316 56.376 56.287 -0.378 0.000 1.181 14 K CB 0.048 32.365 32.500 -0.304 0.000 0.940 14 K HN 0.523 nan 8.250 nan 0.000 0.491 15 G N 1.194 109.816 108.800 -0.297 0.000 2.078 15 G HA2 0.269 4.229 3.960 -0.001 0.000 0.297 15 G HA3 0.269 4.229 3.960 -0.001 0.000 0.297 15 G C -1.561 173.429 174.900 0.151 0.000 1.370 15 G CA -0.918 44.155 45.100 -0.045 0.000 1.222 15 G HN 0.169 nan 8.290 nan 0.000 0.586 16 R N 1.385 121.919 120.500 0.057 0.000 2.626 16 R HA 0.351 4.691 4.340 -0.001 0.000 0.274 16 R C -0.345 175.958 176.300 0.005 0.000 1.031 16 R CA -1.041 55.091 56.100 0.053 0.000 0.898 16 R CB 1.878 32.208 30.300 0.051 0.000 1.222 16 R HN 0.524 nan 8.270 nan 0.000 0.455 17 N N 0.737 119.439 118.700 0.004 0.000 2.207 17 N HA -0.016 4.723 4.740 -0.001 0.000 0.223 17 N C -0.215 175.279 175.510 -0.027 0.000 1.339 17 N CA 0.069 53.110 53.050 -0.014 0.000 0.889 17 N CB 0.325 38.809 38.487 -0.004 0.000 1.128 17 N HN 0.170 nan 8.380 nan 0.000 0.456 18 R N 0.120 120.597 120.500 -0.038 0.000 3.206 18 R HA 0.186 4.525 4.340 -0.001 0.000 0.209 18 R C 0.353 176.652 176.300 -0.002 0.000 1.632 18 R CA -0.130 55.940 56.100 -0.050 0.000 1.234 18 R CB -0.750 29.514 30.300 -0.061 0.000 1.270 18 R HN 0.607 nan 8.270 nan 0.000 0.665 19 G N 3.085 111.900 108.800 0.025 0.000 3.401 19 G HA2 0.136 4.095 3.960 -0.001 0.000 0.251 19 G HA3 0.136 4.095 3.960 -0.001 0.000 0.251 19 G C 0.068 175.048 174.900 0.133 0.000 0.960 19 G CA -0.442 44.700 45.100 0.070 0.000 1.900 19 G HN 0.365 nan 8.290 nan 0.000 0.645 20 L N 0.681 121.989 121.223 0.141 0.000 2.464 20 L HA 0.456 4.795 4.340 -0.001 0.000 0.264 20 L C 1.225 178.264 176.870 0.282 0.000 1.199 20 L CA -0.733 54.275 54.840 0.280 0.000 0.818 20 L CB 0.662 42.834 42.059 0.188 0.000 1.102 20 L HN 0.307 nan 8.230 nan 0.000 0.473 21 A N 1.681 124.722 122.820 0.369 0.000 2.406 21 A HA 0.324 4.644 4.320 -0.001 0.000 0.243 21 A C -0.193 177.434 177.584 0.072 0.000 1.082 21 A CA -0.062 52.017 52.037 0.072 0.000 0.786 21 A CB 0.725 19.548 19.000 -0.296 0.000 1.029 21 A HN 0.666 nan 8.150 nan 0.000 0.495 22 Q N -0.705 119.116 119.800 0.035 0.000 2.418 22 Q HA 0.717 5.056 4.340 -0.001 0.000 0.276 22 Q C -0.292 175.740 176.000 0.053 0.000 1.081 22 Q CA 0.255 56.091 55.803 0.056 0.000 0.864 22 Q CB 2.197 30.980 28.738 0.073 0.000 1.384 22 Q HN 1.742 nan 8.270 nan 0.000 0.467 23 G N -0.416 108.423 108.800 0.065 0.000 2.329 23 G HA2 0.143 4.102 3.960 -0.001 0.000 0.308 23 G HA3 0.143 4.102 3.960 -0.001 0.000 0.308 23 G C -1.425 173.510 174.900 0.058 0.000 1.587 23 G CA -0.103 45.045 45.100 0.079 0.000 0.978 23 G HN 0.462 nan 8.290 nan 0.000 0.685 24 T N 0.922 115.508 114.554 0.054 0.000 3.428 24 T HA 0.405 4.755 4.350 -0.001 0.000 0.301 24 T C -0.642 174.079 174.700 0.036 0.000 1.323 24 T CA -0.385 61.739 62.100 0.039 0.000 1.647 24 T CB 0.008 68.892 68.868 0.028 0.000 0.871 24 T HN 0.561 nan 8.240 nan 0.000 0.627 25 D N 0.892 121.320 120.400 0.047 0.000 2.383 25 D HA 0.313 4.953 4.640 -0.001 0.000 0.248 25 D C 0.681 176.994 176.300 0.022 0.000 1.170 25 D CA -0.264 53.761 54.000 0.042 0.000 0.977 25 D CB 2.084 42.929 40.800 0.074 0.000 1.120 25 D HN 0.285 nan 8.370 nan 0.000 0.481 26 V N 0.627 120.544 119.914 0.005 0.000 3.411 26 V HA 0.038 4.157 4.120 -0.001 0.000 0.287 26 V C 1.085 177.156 176.094 -0.038 0.000 1.543 26 V CA 1.063 63.352 62.300 -0.020 0.000 1.028 26 V CB -0.138 31.656 31.823 -0.048 0.000 0.840 26 V HN 0.791 nan 8.190 nan 0.000 0.435 27 S N 0.225 115.910 115.700 -0.025 0.000 3.844 27 S HA -0.367 4.102 4.470 -0.001 0.000 0.256 27 S C 0.702 175.127 174.600 -0.292 0.000 1.740 27 S CA 2.702 60.865 58.200 -0.061 0.000 3.913 27 S CB -1.326 61.872 63.200 -0.002 0.000 0.658 27 S HN 0.866 nan 8.310 nan 0.000 0.463 28 F N 0.798 120.346 119.950 -0.670 0.000 2.017 28 F HA 0.533 5.059 4.527 -0.001 0.000 0.245 28 F C 0.968 176.508 175.800 -0.434 0.000 1.060 28 F CA 0.960 58.403 58.000 -0.929 0.000 1.231 28 F CB 0.863 38.814 39.000 -1.749 0.000 1.527 28 F HN 0.732 nan 8.300 nan 0.000 0.636 29 G N 0.007 108.465 108.800 -0.570 0.000 2.392 29 G HA2 0.248 4.207 3.960 -0.001 0.000 0.260 29 G HA3 0.248 4.207 3.960 -0.001 0.000 0.260 29 G C 0.266 174.997 174.900 -0.280 0.000 1.226 29 G CA 0.395 45.212 45.100 -0.472 0.000 0.913 29 G HN 0.922 nan 8.290 nan 0.000 0.483 30 S N -0.701 114.865 115.700 -0.223 0.000 2.521 30 S HA -0.491 3.978 4.470 -0.001 0.000 0.517 30 S C 1.845 176.478 174.600 0.056 0.000 0.973 30 S CA 2.977 61.130 58.200 -0.078 0.000 3.182 30 S CB -1.520 61.635 63.200 -0.075 0.000 2.244 30 S HN 1.667 nan 8.310 nan 0.000 0.529 31 F N 3.230 123.156 119.950 -0.041 0.000 2.060 31 F HA 0.259 4.785 4.527 -0.001 0.000 0.295 31 F C 2.691 178.504 175.800 0.021 0.000 1.120 31 F CA 2.748 60.771 58.000 0.038 0.000 1.205 31 F CB -0.934 38.128 39.000 0.102 0.000 0.986 31 F HN 0.867 nan 8.300 nan 0.000 0.470 32 G N 0.653 109.624 108.800 0.285 0.000 5.260 32 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.276 32 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.276 32 G C 0.796 175.809 174.900 0.189 0.000 1.357 32 G CA 0.629 45.818 45.100 0.149 0.000 1.008 32 G HN 1.186 nan 8.290 nan 0.000 0.777 33 L N 0.006 121.277 121.223 0.081 0.000 4.001 33 L HA -0.164 4.176 4.340 -0.001 0.000 0.413 33 L C 1.102 178.008 176.870 0.061 0.000 1.185 33 L CA 2.577 57.447 54.840 0.049 0.000 0.963 33 L CB -1.863 40.295 42.059 0.165 0.000 1.976 33 L HN 1.188 nan 8.230 nan 0.000 0.939 34 K N -0.154 120.271 120.400 0.042 0.000 2.156 34 K HA 0.741 5.061 4.320 -0.001 0.000 0.242 34 K C 0.390 177.003 176.600 0.022 0.000 1.033 34 K CA -0.034 56.275 56.287 0.037 0.000 0.878 34 K CB 0.628 33.144 32.500 0.027 0.000 1.057 34 K HN 0.417 nan 8.250 nan 0.000 0.505 35 A N -0.040 122.795 122.820 0.025 0.000 2.529 35 A HA 0.526 4.845 4.320 -0.001 0.000 0.296 35 A C -0.117 177.479 177.584 0.020 0.000 1.205 35 A CA -0.719 51.329 52.037 0.020 0.000 0.671 35 A CB 1.162 20.178 19.000 0.027 0.000 1.301 35 A HN 0.435 nan 8.150 nan 0.000 0.450 36 V N -0.631 119.295 119.914 0.020 0.000 3.480 36 V HA 0.255 4.375 4.120 -0.001 0.000 0.263 36 V C 1.384 177.496 176.094 0.030 0.000 1.442 36 V CA 0.465 62.779 62.300 0.023 0.000 1.053 36 V CB 0.180 32.013 31.823 0.016 0.000 0.846 36 V HN 1.276 nan 8.190 nan 0.000 0.440 37 G N 1.786 110.605 108.800 0.031 0.000 2.526 37 G HA2 0.054 4.014 3.960 -0.001 0.000 0.293 37 G HA3 0.054 4.014 3.960 -0.001 0.000 0.293 37 G C 0.454 175.384 174.900 0.050 0.000 0.882 37 G CA -0.083 45.040 45.100 0.039 0.000 1.656 37 G HN 0.345 nan 8.290 nan 0.000 0.474 38 R N 2.930 123.465 120.500 0.058 0.000 3.853 38 R HA 0.059 4.399 4.340 -0.001 0.000 0.169 38 R C 1.144 177.508 176.300 0.107 0.000 1.823 38 R CA 0.144 56.291 56.100 0.078 0.000 1.283 38 R CB -0.665 29.684 30.300 0.082 0.000 1.323 38 R HN 0.461 nan 8.270 nan 0.000 0.741 39 G N 0.546 109.406 108.800 0.100 0.000 2.562 39 G HA2 0.047 4.007 3.960 -0.001 0.000 0.275 39 G HA3 0.047 4.007 3.960 -0.001 0.000 0.275 39 G C 0.057 175.066 174.900 0.183 0.000 1.196 39 G CA -0.779 44.390 45.100 0.115 0.000 0.908 39 G HN 0.577 nan 8.290 nan 0.000 0.524 40 R N -0.620 119.984 120.500 0.174 0.000 2.389 40 R HA 0.031 4.370 4.340 -0.001 0.000 0.210 40 R C -0.116 176.355 176.300 0.287 0.000 1.157 40 R CA -0.278 55.956 56.100 0.223 0.000 1.169 40 R CB -0.492 29.870 30.300 0.103 0.000 1.004 40 R HN 0.123 nan 8.270 nan 0.000 0.482 41 L N 1.131 122.495 121.223 0.235 0.000 2.530 41 L HA -0.013 4.327 4.340 -0.001 0.000 0.273 41 L C 0.964 177.916 176.870 0.135 0.000 1.141 41 L CA 0.906 55.828 54.840 0.136 0.000 0.905 41 L CB 0.795 42.884 42.059 0.050 0.000 1.202 41 L HN -0.023 nan 8.230 nan 0.000 0.473 42 T N 2.489 117.137 114.554 0.158 0.000 2.860 42 T HA 0.291 4.641 4.350 -0.001 0.000 0.299 42 T C 1.521 176.253 174.700 0.053 0.000 1.045 42 T CA 0.102 62.282 62.100 0.132 0.000 1.071 42 T CB 1.028 69.981 68.868 0.141 0.000 0.985 42 T HN 0.754 nan 8.240 nan 0.000 0.537 43 A N 4.163 127.011 122.820 0.047 0.000 1.929 43 A HA -0.223 4.097 4.320 -0.001 0.000 0.221 43 A C 2.202 179.800 177.584 0.024 0.000 1.211 43 A CA 2.262 54.309 52.037 0.017 0.000 0.657 43 A CB -0.703 18.315 19.000 0.030 0.000 0.827 43 A HN 0.873 nan 8.150 nan 0.000 0.462 44 R N -0.084 120.439 120.500 0.038 0.000 2.303 44 R HA -0.097 4.242 4.340 -0.001 0.000 0.225 44 R C 2.056 178.374 176.300 0.030 0.000 1.114 44 R CA 1.557 57.676 56.100 0.032 0.000 1.007 44 R CB -0.301 30.021 30.300 0.036 0.000 0.861 44 R HN 0.817 nan 8.270 nan 0.000 0.471 45 Q N -1.172 118.648 119.800 0.033 0.000 2.391 45 Q HA 0.108 4.448 4.340 -0.001 0.000 0.211 45 Q C 1.271 177.291 176.000 0.034 0.000 0.908 45 Q CA 0.318 56.141 55.803 0.034 0.000 0.920 45 Q CB 0.289 29.052 28.738 0.041 0.000 1.056 45 Q HN 0.218 nan 8.270 nan 0.000 0.523 46 I N 1.814 122.399 120.570 0.024 0.000 2.233 46 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 46 I C 2.156 178.301 176.117 0.046 0.000 1.093 46 I CA 1.598 62.916 61.300 0.031 0.000 1.380 46 I CB -0.149 37.858 38.000 0.012 0.000 1.067 46 I HN 0.238 nan 8.210 nan 0.000 0.413 47 E N 0.979 121.201 120.200 0.037 0.000 2.479 47 E HA 0.168 4.517 4.350 -0.001 0.000 0.193 47 E C 1.930 178.550 176.600 0.033 0.000 1.049 47 E CA 0.633 57.056 56.400 0.037 0.000 0.870 47 E CB -0.164 29.551 29.700 0.025 0.000 0.944 47 E HN 0.319 nan 8.360 nan 0.000 0.492 48 A N 2.296 125.136 122.820 0.034 0.000 1.896 48 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 48 A C 2.604 180.205 177.584 0.028 0.000 1.206 48 A CA 2.356 54.410 52.037 0.029 0.000 0.647 48 A CB -1.209 17.810 19.000 0.031 0.000 0.828 48 A HN 0.504 nan 8.150 nan 0.000 0.455 49 A N -0.993 121.850 122.820 0.038 0.000 2.093 49 A HA -0.190 4.129 4.320 -0.001 0.000 0.222 49 A C 2.032 179.633 177.584 0.027 0.000 1.162 49 A CA 1.752 53.811 52.037 0.037 0.000 0.655 49 A CB -0.392 18.641 19.000 0.055 0.000 0.805 49 A HN 0.602 nan 8.150 nan 0.000 0.461 50 R N -1.983 118.531 120.500 0.024 0.000 2.546 50 R HA 0.241 4.581 4.340 -0.001 0.000 0.320 50 R C 0.857 177.161 176.300 0.008 0.000 1.021 50 R CA -0.219 55.890 56.100 0.014 0.000 1.088 50 R CB 0.451 30.758 30.300 0.012 0.000 1.278 50 R HN 0.228 nan 8.270 nan 0.000 0.557 51 R N -1.270 119.235 120.500 0.010 0.000 2.507 51 R HA 0.358 4.697 4.340 -0.001 0.000 0.230 51 R C 0.930 177.234 176.300 0.005 0.000 0.897 51 R CA 0.924 57.028 56.100 0.006 0.000 1.006 51 R CB 1.417 31.722 30.300 0.009 0.000 1.341 51 R HN 0.160 nan 8.270 nan 0.000 0.604 52 A N -0.194 122.630 122.820 0.007 0.000 1.790 52 A HA 0.148 4.467 4.320 -0.001 0.000 0.174 52 A C 0.564 178.151 177.584 0.005 0.000 2.050 52 A CA -0.195 51.844 52.037 0.005 0.000 1.622 52 A CB -0.328 18.674 19.000 0.003 0.000 1.619 52 A HN 0.111 nan 8.150 nan 0.000 0.280 53 M N 0.675 120.281 119.600 0.010 0.000 2.036 53 M HA 0.374 4.853 4.480 -0.001 0.000 0.276 53 M C 1.030 177.338 176.300 0.012 0.000 1.262 53 M CA 1.976 57.284 55.300 0.014 0.000 1.097 53 M CB 0.480 33.095 32.600 0.025 0.000 1.386 53 M HN 0.810 nan 8.290 nan 0.000 0.482 54 T N -1.743 112.819 114.554 0.014 0.000 5.686 54 T HA -0.163 4.186 4.350 -0.001 0.000 0.270 54 T C 0.925 175.622 174.700 -0.005 0.000 2.206 54 T CA 1.095 63.196 62.100 0.002 0.000 3.748 54 T CB -1.613 67.252 68.868 -0.005 0.000 0.697 54 T HN 0.882 nan 8.240 nan 0.000 1.085 55 R N 1.390 121.891 120.500 0.002 0.000 2.204 55 R HA -0.164 4.176 4.340 -0.001 0.000 0.253 55 R C 2.407 178.707 176.300 0.000 0.000 1.172 55 R CA 2.020 58.121 56.100 0.002 0.000 0.994 55 R CB -0.594 29.709 30.300 0.005 0.000 0.874 55 R HN 0.666 nan 8.270 nan 0.000 0.462 56 A N 0.276 123.096 122.820 0.001 0.000 2.121 56 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 56 A C 1.024 178.603 177.584 -0.009 0.000 1.154 56 A CA 1.116 53.153 52.037 -0.001 0.000 0.679 56 A CB -0.171 18.831 19.000 0.004 0.000 0.795 56 A HN 0.249 nan 8.150 nan 0.000 0.458 57 V N -5.248 114.654 119.914 -0.019 0.000 3.181 57 V HA 0.444 4.563 4.120 -0.001 0.000 0.314 57 V C 0.325 176.410 176.094 -0.015 0.000 1.173 57 V CA -1.089 61.196 62.300 -0.024 0.000 1.052 57 V CB 1.385 33.174 31.823 -0.057 0.000 1.123 57 V HN 0.065 nan 8.190 nan 0.000 0.454 58 K N 0.760 121.155 120.400 -0.008 0.000 2.630 58 K HA 0.111 4.430 4.320 -0.001 0.000 0.204 58 K C 0.838 177.439 176.600 0.001 0.000 1.024 58 K CA 0.563 56.850 56.287 0.000 0.000 1.157 58 K CB -0.446 32.059 32.500 0.008 0.000 0.899 58 K HN 0.779 nan 8.250 nan 0.000 0.501 59 R N -0.124 120.370 120.500 -0.010 0.000 3.782 59 R HA -0.265 4.074 4.340 -0.001 0.000 0.276 59 R C -0.935 175.370 176.300 0.008 0.000 1.178 59 R CA 1.187 57.281 56.100 -0.009 0.000 0.783 59 R CB -2.267 28.029 30.300 -0.005 0.000 1.146 59 R HN 0.325 nan 8.270 nan 0.000 0.507 60 Q N 0.127 119.941 119.800 0.023 0.000 2.401 60 Q HA 0.602 4.942 4.340 -0.001 0.000 0.260 60 Q C 0.072 176.113 176.000 0.069 0.000 1.034 60 Q CA -0.047 55.776 55.803 0.034 0.000 0.737 60 Q CB 2.308 31.058 28.738 0.019 0.000 1.227 60 Q HN 0.472 nan 8.270 nan 0.000 0.488 61 G N 1.282 110.132 108.800 0.085 0.000 2.495 61 G HA2 0.202 4.161 3.960 -0.001 0.000 0.294 61 G HA3 0.202 4.161 3.960 -0.001 0.000 0.294 61 G C -1.375 173.562 174.900 0.062 0.000 1.397 61 G CA -0.973 44.199 45.100 0.121 0.000 0.790 61 G HN 0.296 nan 8.290 nan 0.000 0.486 62 K N 0.857 121.259 120.400 0.004 0.000 2.307 62 K HA 0.235 4.555 4.320 -0.001 0.000 0.285 62 K C -0.312 176.298 176.600 0.018 0.000 1.073 62 K CA 0.495 56.742 56.287 -0.066 0.000 0.996 62 K CB 0.043 32.456 32.500 -0.146 0.000 0.994 62 K HN 0.295 nan 8.250 nan 0.000 0.452 63 I N 2.562 123.152 120.570 0.033 0.000 2.555 63 I HA 0.125 4.294 4.170 -0.001 0.000 0.275 63 I C -0.525 175.658 176.117 0.111 0.000 1.082 63 I CA -0.947 60.415 61.300 0.104 0.000 1.167 63 I CB 0.373 38.442 38.000 0.116 0.000 1.312 63 I HN 0.462 nan 8.210 nan 0.000 0.493 64 W N 6.876 128.130 121.300 -0.077 0.000 2.900 64 W HA 0.072 4.731 4.660 -0.001 0.000 0.419 64 W C 0.003 176.527 176.519 0.008 0.000 1.205 64 W CA 0.242 57.551 57.345 -0.061 0.000 1.386 64 W CB -0.278 29.139 29.460 -0.073 0.000 1.491 64 W HN 0.369 nan 8.180 nan 0.000 0.549 65 I N 4.719 125.410 120.570 0.202 0.000 2.623 65 I HA 0.193 4.363 4.170 -0.001 0.000 0.275 65 I C 0.055 176.251 176.117 0.132 0.000 1.108 65 I CA -1.156 60.241 61.300 0.162 0.000 1.120 65 I CB 0.502 38.573 38.000 0.119 0.000 1.249 65 I HN 0.174 nan 8.210 nan 0.000 0.500 66 R N 4.262 124.863 120.500 0.168 0.000 2.351 66 R HA 0.366 4.705 4.340 -0.001 0.000 0.318 66 R C -0.526 175.910 176.300 0.227 0.000 1.055 66 R CA -0.397 55.798 56.100 0.157 0.000 0.968 66 R CB 1.144 31.515 30.300 0.118 0.000 0.974 66 R HN 0.330 nan 8.270 nan 0.000 0.439 67 V N 6.888 126.916 119.914 0.189 0.000 2.304 67 V HA 0.391 4.511 4.120 -0.001 0.000 0.278 67 V C -1.187 175.028 176.094 0.202 0.000 1.018 67 V CA -0.804 61.589 62.300 0.155 0.000 0.814 67 V CB 0.236 32.094 31.823 0.059 0.000 1.021 67 V HN 0.770 nan 8.190 nan 0.000 0.440 68 F N 6.185 126.111 119.950 -0.040 0.000 2.622 68 F HA 0.665 5.191 4.527 -0.001 0.000 0.338 68 F C -2.635 173.148 175.800 -0.029 0.000 1.334 68 F CA -2.374 55.605 58.000 -0.035 0.000 1.179 68 F CB 1.367 40.357 39.000 -0.017 0.000 1.471 68 F HN 0.300 nan 8.300 nan 0.000 0.576 69 P HA 0.066 nan 4.420 nan 0.000 0.255 69 P C 0.439 177.797 177.300 0.098 0.000 1.427 69 P CA 0.215 63.276 63.100 -0.064 0.000 0.863 69 P CB 0.142 31.890 31.700 0.080 0.000 1.444 70 D N 1.224 121.675 120.400 0.086 0.000 2.397 70 D HA -0.152 4.487 4.640 -0.001 0.000 0.219 70 D C 0.834 177.219 176.300 0.142 0.000 0.975 70 D CA 1.081 55.172 54.000 0.151 0.000 0.940 70 D CB 0.114 41.016 40.800 0.170 0.000 0.884 70 D HN 0.429 nan 8.370 nan 0.000 0.505 71 K N 0.201 120.669 120.400 0.114 0.000 3.174 71 K HA 0.341 4.661 4.320 -0.001 0.000 0.207 71 K C -2.965 173.778 176.600 0.238 0.000 1.190 71 K CA -1.532 54.845 56.287 0.150 0.000 1.054 71 K CB 0.907 33.487 32.500 0.133 0.000 1.154 71 K HN -0.126 nan 8.250 nan 0.000 0.495 72 P HA 0.165 nan 4.420 nan 0.000 0.274 72 P C 1.059 178.409 177.300 0.084 0.000 1.231 72 P CA -0.528 62.661 63.100 0.148 0.000 0.790 72 P CB 0.705 32.374 31.700 -0.052 0.000 0.951 73 I N -2.520 118.061 120.570 0.019 0.000 3.645 73 I HA 0.123 4.293 4.170 -0.001 0.000 0.300 73 I C 0.469 176.527 176.117 -0.098 0.000 1.260 73 I CA 0.050 61.286 61.300 -0.106 0.000 1.365 73 I CB -0.409 37.403 38.000 -0.314 0.000 1.077 73 I HN 0.305 nan 8.210 nan 0.000 0.439 74 T N 1.533 116.033 114.554 -0.090 0.000 0.541 74 T HA -0.294 4.055 4.350 -0.001 0.000 0.774 74 T C -0.074 174.571 174.700 -0.091 0.000 0.992 74 T CA 1.354 63.397 62.100 -0.095 0.000 4.077 74 T CB -0.024 68.786 68.868 -0.096 0.000 2.303 74 T HN 0.824 nan 8.240 nan 0.000 0.398 75 E N 1.053 121.204 120.200 -0.082 0.000 2.639 75 E HA 0.776 5.126 4.350 -0.001 0.000 0.219 75 E C -0.710 175.853 176.600 -0.062 0.000 0.800 75 E CA -0.899 55.460 56.400 -0.070 0.000 1.002 75 E CB 0.768 30.431 29.700 -0.061 0.000 1.621 75 E HN 0.738 nan 8.360 nan 0.000 0.396 76 K N 0.417 120.786 120.400 -0.052 0.000 2.556 76 K HA 0.520 4.839 4.320 -0.001 0.000 0.274 76 K C -2.878 173.699 176.600 -0.038 0.000 0.966 76 K CA -1.350 54.909 56.287 -0.046 0.000 0.865 76 K CB 1.920 34.396 32.500 -0.041 0.000 1.444 76 K HN 0.366 nan 8.250 nan 0.000 0.433 77 P HA 0.320 nan 4.420 nan 0.000 0.332 77 P C -0.828 176.457 177.300 -0.024 0.000 1.256 77 P CA -0.890 62.193 63.100 -0.028 0.000 0.819 77 P CB 0.718 32.401 31.700 -0.028 0.000 1.377 78 L N 0.551 121.762 121.223 -0.020 0.000 2.791 78 L HA 0.245 4.584 4.340 -0.001 0.000 0.276 78 L C 0.988 177.848 176.870 -0.017 0.000 1.136 78 L CA 1.419 56.249 54.840 -0.017 0.000 1.008 78 L CB -1.623 40.428 42.059 -0.015 0.000 1.348 78 L HN 0.730 nan 8.230 nan 0.000 0.476 79 A N 2.761 125.571 122.820 -0.017 0.000 3.201 79 A HA -0.179 4.140 4.320 -0.001 0.000 0.260 79 A C 0.918 178.493 177.584 -0.016 0.000 1.222 79 A CA 1.020 53.048 52.037 -0.015 0.000 1.124 79 A CB -2.669 16.323 19.000 -0.012 0.000 1.155 79 A HN 1.628 nan 8.150 nan 0.000 0.924 80 V N -2.249 117.654 119.914 -0.019 0.000 3.170 80 V HA 0.308 4.428 4.120 -0.001 0.000 0.354 80 V C 1.537 177.618 176.094 -0.022 0.000 1.350 80 V CA 0.761 63.049 62.300 -0.021 0.000 1.244 80 V CB -0.577 31.230 31.823 -0.026 0.000 1.222 80 V HN 0.485 nan 8.190 nan 0.000 0.478 81 R N 1.329 121.818 120.500 -0.018 0.000 2.174 81 R HA -0.089 4.251 4.340 -0.001 0.000 0.253 81 R C 1.219 177.511 176.300 -0.013 0.000 1.165 81 R CA 1.587 57.677 56.100 -0.018 0.000 0.984 81 R CB -0.332 29.959 30.300 -0.014 0.000 0.873 81 R HN 0.702 nan 8.270 nan 0.000 0.456 82 M N 0.587 120.183 119.600 -0.007 0.000 2.356 82 M HA 0.075 4.555 4.480 -0.001 0.000 0.348 82 M C 1.218 177.525 176.300 0.012 0.000 1.595 82 M CA 0.788 56.091 55.300 0.005 0.000 1.095 82 M CB -0.408 32.197 32.600 0.008 0.000 1.963 82 M HN 0.128 nan 8.290 nan 0.000 0.459 83 G N 5.812 114.635 108.800 0.038 0.000 2.917 83 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.249 83 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.249 83 G C 1.358 176.334 174.900 0.126 0.000 1.101 83 G CA 2.121 47.282 45.100 0.103 0.000 0.732 83 G HN 1.009 nan 8.290 nan 0.000 0.650 84 K N 0.186 120.669 120.400 0.139 0.000 2.293 84 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 84 K C 1.789 178.348 176.600 -0.067 0.000 1.045 84 K CA 1.909 58.250 56.287 0.091 0.000 0.933 84 K CB -0.329 32.219 32.500 0.080 0.000 0.736 84 K HN 0.505 nan 8.250 nan 0.000 0.463 85 G N 0.420 109.172 108.800 -0.079 0.000 4.399 85 G HA2 0.034 3.994 3.960 -0.001 0.000 0.268 85 G HA3 0.034 3.994 3.960 -0.001 0.000 0.268 85 G C 0.678 175.525 174.900 -0.088 0.000 1.038 85 G CA -0.264 44.784 45.100 -0.086 0.000 0.811 85 G HN 0.141 nan 8.290 nan 0.000 0.408 86 K N -0.060 120.282 120.400 -0.097 0.000 2.059 86 K HA 0.008 4.328 4.320 -0.001 0.000 0.212 86 K C 1.646 178.202 176.600 -0.074 0.000 1.050 86 K CA 2.243 58.487 56.287 -0.072 0.000 0.927 86 K CB -0.087 32.373 32.500 -0.066 0.000 0.714 86 K HN 0.384 nan 8.250 nan 0.000 0.447 87 G N -0.990 107.753 108.800 -0.095 0.000 3.326 87 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.138 87 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.138 87 G C -0.897 173.944 174.900 -0.098 0.000 1.172 87 G CA 0.165 45.216 45.100 -0.083 0.000 1.485 87 G HN 0.447 nan 8.290 nan 0.000 0.725 88 N N -1.103 117.534 118.700 -0.105 0.000 3.439 88 N HA 0.636 5.376 4.740 -0.001 0.000 0.343 88 N C -1.450 173.966 175.510 -0.157 0.000 1.597 88 N CA -0.474 52.508 53.050 -0.112 0.000 0.733 88 N CB 1.435 39.872 38.487 -0.083 0.000 1.973 88 N HN 0.651 nan 8.380 nan 0.000 0.646 89 V N 1.385 121.181 119.914 -0.196 0.000 2.419 89 V HA 0.252 4.372 4.120 -0.001 0.000 0.287 89 V C 0.733 176.634 176.094 -0.323 0.000 1.017 89 V CA -0.605 61.480 62.300 -0.357 0.000 0.844 89 V CB 1.158 32.611 31.823 -0.617 0.000 1.011 89 V HN 0.878 nan 8.190 nan 0.000 0.429 90 E N 4.028 124.114 120.200 -0.191 0.000 2.358 90 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 90 E C 0.159 176.811 176.600 0.085 0.000 1.010 90 E CA -0.005 56.377 56.400 -0.031 0.000 0.856 90 E CB -0.273 29.436 29.700 0.014 0.000 0.795 90 E HN 0.705 nan 8.360 nan 0.000 0.504 91 Y N -0.174 120.174 120.300 0.080 0.000 2.983 91 Y HA -0.218 4.332 4.550 -0.001 0.000 0.185 91 Y C -0.123 175.842 175.900 0.107 0.000 1.476 91 Y CA 0.220 58.366 58.100 0.076 0.000 0.866 91 Y CB -1.944 36.538 38.460 0.037 0.000 1.331 91 Y HN 0.365 nan 8.280 nan 0.000 0.403 92 W N 2.144 123.478 121.300 0.056 0.000 2.218 92 W HA 0.436 5.096 4.660 -0.001 0.000 0.326 92 W C -0.004 176.504 176.519 -0.018 0.000 1.276 92 W CA -0.176 57.176 57.345 0.013 0.000 1.210 92 W CB 1.113 30.566 29.460 -0.012 0.000 1.143 92 W HN 0.042 nan 8.180 nan 0.000 0.563 93 V N 6.083 125.504 119.914 -0.821 0.000 3.509 93 V HA 0.367 4.487 4.120 -0.001 0.000 0.286 93 V C 0.705 176.237 176.094 -0.936 0.000 1.618 93 V CA 0.514 62.244 62.300 -0.950 0.000 1.088 93 V CB -0.820 30.675 31.823 -0.548 0.000 0.909 93 V HN 1.463 nan 8.190 nan 0.000 0.429 94 A N 0.688 122.944 122.820 -0.940 0.000 6.624 94 A HA -0.167 4.152 4.320 -0.001 0.000 0.256 94 A C -0.283 177.195 177.584 -0.177 0.000 2.105 94 A CA 0.898 52.707 52.037 -0.380 0.000 0.727 94 A CB -0.935 17.894 19.000 -0.286 0.000 1.026 94 A HN 0.945 nan 8.150 nan 0.000 0.385 95 L N 1.274 122.466 121.223 -0.051 0.000 2.475 95 L HA 0.309 4.649 4.340 -0.001 0.000 0.253 95 L C 0.921 177.788 176.870 -0.006 0.000 1.137 95 L CA 0.019 54.850 54.840 -0.015 0.000 1.058 95 L CB -0.292 41.782 42.059 0.026 0.000 1.382 95 L HN 0.659 nan 8.230 nan 0.000 0.416 96 I N 1.380 121.931 120.570 -0.031 0.000 2.206 96 I HA -0.089 4.080 4.170 -0.001 0.000 0.239 96 I C 1.430 177.561 176.117 0.023 0.000 1.078 96 I CA 1.154 62.449 61.300 -0.008 0.000 1.367 96 I CB -0.128 37.854 38.000 -0.030 0.000 1.078 96 I HN 0.582 nan 8.210 nan 0.000 0.413 97 Q N -1.662 118.160 119.800 0.038 0.000 2.040 97 Q HA 0.250 4.590 4.340 -0.001 0.000 0.212 97 Q C -2.081 173.957 176.000 0.063 0.000 0.766 97 Q CA -0.717 55.116 55.803 0.049 0.000 0.967 97 Q CB 0.495 29.265 28.738 0.054 0.000 1.202 97 Q HN 0.271 nan 8.270 nan 0.000 0.446 98 P HA 0.145 nan 4.420 nan 0.000 0.267 98 P C 0.709 178.060 177.300 0.086 0.000 1.201 98 P CA 1.521 64.676 63.100 0.091 0.000 0.775 98 P CB 0.389 32.142 31.700 0.088 0.000 0.854 99 G N 0.902 109.769 108.800 0.112 0.000 2.138 99 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.193 99 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.193 99 G C 1.060 176.060 174.900 0.167 0.000 0.998 99 G CA 0.220 45.414 45.100 0.157 0.000 0.668 99 G HN 0.493 nan 8.290 nan 0.000 0.516 100 K N -0.843 119.642 120.400 0.141 0.000 2.052 100 K HA -0.024 4.295 4.320 -0.001 0.000 0.215 100 K C 1.464 178.148 176.600 0.139 0.000 1.053 100 K CA 2.012 58.374 56.287 0.124 0.000 0.934 100 K CB -0.017 32.548 32.500 0.109 0.000 0.717 100 K HN 0.730 nan 8.250 nan 0.000 0.450 101 V N 1.825 121.848 119.914 0.182 0.000 2.468 101 V HA 0.172 4.292 4.120 -0.001 0.000 0.256 101 V C -0.646 175.628 176.094 0.299 0.000 0.998 101 V CA -0.382 62.032 62.300 0.190 0.000 1.114 101 V CB 0.566 32.471 31.823 0.138 0.000 1.378 101 V HN 0.196 nan 8.190 nan 0.000 0.573 102 L N 3.573 124.968 121.223 0.287 0.000 2.530 102 L HA 0.200 4.539 4.340 -0.001 0.000 0.247 102 L C 0.158 176.977 176.870 -0.085 0.000 1.416 102 L CA -0.096 54.906 54.840 0.270 0.000 1.202 102 L CB -0.209 42.019 42.059 0.281 0.000 1.415 102 L HN 0.693 nan 8.230 nan 0.000 0.443 103 Y N 2.251 122.227 120.300 -0.540 0.000 2.733 103 Y HA -0.118 4.432 4.550 -0.001 0.000 0.359 103 Y C 1.491 176.960 175.900 -0.718 0.000 1.242 103 Y CA 0.177 57.965 58.100 -0.521 0.000 1.715 103 Y CB 0.296 38.620 38.460 -0.227 0.000 1.365 103 Y HN 0.551 nan 8.280 nan 0.000 0.488 104 E N 4.719 124.690 120.200 -0.382 0.000 2.409 104 E HA -0.132 4.218 4.350 -0.001 0.000 0.198 104 E C 0.462 176.858 176.600 -0.340 0.000 1.024 104 E CA 0.231 56.485 56.400 -0.243 0.000 0.861 104 E CB 0.186 29.878 29.700 -0.014 0.000 0.788 104 E HN 0.751 nan 8.360 nan 0.000 0.521 105 M N 0.596 119.756 119.600 -0.733 0.000 1.801 105 M HA -0.024 4.456 4.480 -0.001 0.000 0.211 105 M C 0.278 176.314 176.300 -0.441 0.000 1.304 105 M CA 0.199 55.089 55.300 -0.682 0.000 0.912 105 M CB 0.065 32.027 32.600 -1.064 0.000 1.257 105 M HN -0.090 nan 8.290 nan 0.000 0.458 106 D N -0.053 120.211 120.400 -0.226 0.000 2.671 106 D HA 0.379 5.018 4.640 -0.001 0.000 0.228 106 D C -0.085 176.269 176.300 0.089 0.000 1.102 106 D CA -0.288 53.690 54.000 -0.036 0.000 1.044 106 D CB -0.485 40.306 40.800 -0.015 0.000 1.113 106 D HN 0.617 nan 8.370 nan 0.000 0.480 107 G N -0.454 108.466 108.800 0.199 0.000 2.949 107 G HA2 0.619 4.579 3.960 -0.001 0.000 0.285 107 G HA3 0.619 4.579 3.960 -0.001 0.000 0.285 107 G C -1.322 173.881 174.900 0.505 0.000 1.395 107 G CA -0.976 44.381 45.100 0.428 0.000 0.901 107 G HN 0.258 nan 8.290 nan 0.000 0.519 108 V N 0.002 120.187 119.914 0.452 0.000 2.623 108 V HA 0.335 4.455 4.120 -0.001 0.000 0.304 108 V C -1.892 174.163 176.094 -0.064 0.000 1.054 108 V CA -1.361 61.049 62.300 0.183 0.000 0.882 108 V CB 2.288 34.172 31.823 0.102 0.000 1.002 108 V HN 0.526 nan 8.190 nan 0.000 0.424 109 P HA -0.208 nan 4.420 nan 0.000 0.219 109 P C 1.448 178.630 177.300 -0.195 0.000 1.145 109 P CA 1.377 64.041 63.100 -0.726 0.000 0.813 109 P CB 0.425 31.722 31.700 -0.671 0.000 0.771 110 E N -0.098 120.051 120.200 -0.085 0.000 2.150 110 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 110 E C 1.381 177.985 176.600 0.007 0.000 0.985 110 E CA 0.911 57.296 56.400 -0.024 0.000 0.814 110 E CB -0.075 29.626 29.700 0.001 0.000 0.752 110 E HN 0.210 nan 8.360 nan 0.000 0.466 111 E N -0.383 119.839 120.200 0.036 0.000 2.442 111 E HA 0.003 4.353 4.350 -0.001 0.000 0.195 111 E C 1.556 178.169 176.600 0.021 0.000 1.030 111 E CA 0.416 56.839 56.400 0.037 0.000 0.869 111 E CB 0.579 30.318 29.700 0.064 0.000 0.857 111 E HN 0.380 nan 8.360 nan 0.000 0.505 112 L N -1.393 119.850 121.223 0.035 0.000 3.076 112 L HA 0.328 4.668 4.340 -0.001 0.000 0.271 112 L C 2.028 178.927 176.870 0.048 0.000 1.152 112 L CA 0.365 55.216 54.840 0.018 0.000 0.996 112 L CB 0.067 42.104 42.059 -0.037 0.000 1.453 112 L HN -0.112 nan 8.230 nan 0.000 0.571 113 A N 1.031 123.887 122.820 0.060 0.000 1.933 113 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 113 A C 2.280 179.908 177.584 0.074 0.000 1.175 113 A CA 1.674 53.751 52.037 0.068 0.000 0.628 113 A CB -0.292 18.736 19.000 0.046 0.000 0.814 113 A HN 0.303 nan 8.150 nan 0.000 0.444 114 R N -0.309 120.224 120.500 0.056 0.000 2.189 114 R HA 0.019 4.359 4.340 -0.001 0.000 0.218 114 R C 1.898 178.317 176.300 0.198 0.000 1.074 114 R CA 0.730 56.873 56.100 0.070 0.000 0.991 114 R CB -0.288 30.007 30.300 -0.008 0.000 0.883 114 R HN 0.464 nan 8.270 nan 0.000 0.457 115 E N 0.857 121.137 120.200 0.134 0.000 2.149 115 E HA -0.218 4.132 4.350 -0.001 0.000 0.215 115 E C 0.151 176.831 176.600 0.133 0.000 1.055 115 E CA 1.956 58.428 56.400 0.119 0.000 0.870 115 E CB -0.111 29.627 29.700 0.064 0.000 0.764 115 E HN 0.337 nan 8.360 nan 0.000 0.463 116 A N 0.029 122.925 122.820 0.126 0.000 3.308 116 A HA 0.264 4.584 4.320 -0.001 0.000 0.275 116 A C 0.496 178.097 177.584 0.029 0.000 0.950 116 A CA -0.488 51.572 52.037 0.039 0.000 0.987 116 A CB -0.905 18.093 19.000 -0.002 0.000 1.146 116 A HN 0.250 nan 8.150 nan 0.000 0.488 117 F N -0.769 119.192 119.950 0.018 0.000 2.605 117 F HA 0.070 4.596 4.527 -0.000 0.000 0.296 117 F C 1.481 177.293 175.800 0.021 0.000 1.146 117 F CA 1.265 59.277 58.000 0.020 0.000 1.478 117 F CB 0.004 39.014 39.000 0.017 0.000 1.107 117 F HN 0.306 nan 8.300 nan 0.000 0.600 118 K N 0.466 120.685 120.400 -0.303 0.000 2.365 118 K HA 0.156 4.476 4.320 -0.001 0.000 0.195 118 K C 1.537 178.090 176.600 -0.079 0.000 1.079 118 K CA 0.354 56.539 56.287 -0.170 0.000 0.979 118 K CB -0.382 31.959 32.500 -0.264 0.000 0.929 118 K HN 0.286 nan 8.250 nan 0.000 0.523 119 L N 1.201 122.377 121.223 -0.079 0.000 1.948 119 L HA 0.151 4.491 4.340 -0.001 0.000 0.212 119 L C 0.603 177.478 176.870 0.008 0.000 1.074 119 L CA 2.050 56.873 54.840 -0.028 0.000 0.753 119 L CB -0.958 41.086 42.059 -0.026 0.000 0.888 119 L HN 0.111 nan 8.230 nan 0.000 0.432 120 A N 0.348 123.183 122.820 0.026 0.000 2.981 120 A HA 0.579 4.899 4.320 -0.001 0.000 0.280 120 A C 0.757 178.386 177.584 0.074 0.000 1.743 120 A CA 0.115 52.185 52.037 0.054 0.000 1.430 120 A CB -1.589 17.452 19.000 0.069 0.000 1.085 120 A HN 0.586 nan 8.150 nan 0.000 0.597 121 A N 1.608 124.465 122.820 0.060 0.000 2.552 121 A HA 0.457 4.776 4.320 -0.001 0.000 0.241 121 A C 1.207 178.852 177.584 0.103 0.000 1.103 121 A CA 0.275 52.356 52.037 0.075 0.000 0.789 121 A CB -0.302 18.732 19.000 0.057 0.000 1.050 121 A HN 2.117 nan 8.150 nan 0.000 0.515 122 A N 0.492 123.381 122.820 0.115 0.000 2.577 122 A HA 0.387 4.707 4.320 -0.001 0.000 0.233 122 A C 0.556 178.187 177.584 0.078 0.000 1.076 122 A CA 0.680 52.783 52.037 0.109 0.000 0.767 122 A CB -0.156 18.904 19.000 0.100 0.000 1.017 122 A HN 0.769 nan 8.150 nan 0.000 0.511 123 K N -0.512 119.925 120.400 0.063 0.000 2.148 123 K HA 0.641 4.961 4.320 -0.001 0.000 0.239 123 K C -0.526 176.100 176.600 0.044 0.000 1.018 123 K CA -0.130 56.187 56.287 0.049 0.000 0.923 123 K CB 0.842 33.361 32.500 0.031 0.000 1.117 123 K HN 0.483 nan 8.250 nan 0.000 0.477 124 L N 3.202 124.434 121.223 0.015 0.000 2.599 124 L HA 0.323 4.662 4.340 -0.001 0.000 0.241 124 L C -2.040 174.816 176.870 -0.022 0.000 1.207 124 L CA -1.905 52.928 54.840 -0.010 0.000 0.987 124 L CB 0.781 42.807 42.059 -0.056 0.000 1.318 124 L HN 0.364 nan 8.230 nan 0.000 0.458 125 P HA -0.034 nan 4.420 nan 0.000 0.253 125 P C 1.077 178.356 177.300 -0.035 0.000 1.170 125 P CA 0.415 63.502 63.100 -0.022 0.000 0.806 125 P CB 0.714 32.403 31.700 -0.018 0.000 0.775 126 I N 2.850 123.398 120.570 -0.037 0.000 2.361 126 I HA -0.240 3.930 4.170 -0.001 0.000 0.251 126 I C 1.743 177.832 176.117 -0.046 0.000 1.133 126 I CA 1.207 62.482 61.300 -0.041 0.000 1.413 126 I CB 0.125 38.102 38.000 -0.038 0.000 1.073 126 I HN 0.254 nan 8.210 nan 0.000 0.424 127 K N 0.769 121.142 120.400 -0.046 0.000 2.640 127 K HA -0.104 4.216 4.320 -0.001 0.000 0.193 127 K C 0.563 177.119 176.600 -0.074 0.000 1.036 127 K CA 0.743 56.996 56.287 -0.056 0.000 0.962 127 K CB -0.599 31.873 32.500 -0.046 0.000 0.791 127 K HN 0.527 nan 8.250 nan 0.000 0.491 128 T N -1.121 113.387 114.554 -0.078 0.000 2.900 128 T HA 0.138 4.488 4.350 -0.001 0.000 0.307 128 T C 0.340 174.962 174.700 -0.131 0.000 1.065 128 T CA -0.471 61.566 62.100 -0.106 0.000 1.105 128 T CB 1.304 70.101 68.868 -0.118 0.000 0.979 128 T HN 0.191 nan 8.240 nan 0.000 0.544 129 T N -0.314 114.137 114.554 -0.172 0.000 2.883 129 T HA 0.528 4.878 4.350 -0.001 0.000 0.301 129 T C 0.564 175.137 174.700 -0.211 0.000 1.158 129 T CA -0.932 61.013 62.100 -0.259 0.000 1.007 129 T CB 1.171 69.832 68.868 -0.345 0.000 1.186 129 T HN 0.614 nan 8.240 nan 0.000 0.499 130 F N 0.473 120.369 119.950 -0.090 0.000 2.416 130 F HA 0.405 4.932 4.527 -0.001 0.000 0.296 130 F C 0.620 176.402 175.800 -0.030 0.000 1.099 130 F CA -0.639 57.328 58.000 -0.055 0.000 1.427 130 F CB -0.692 38.300 39.000 -0.013 0.000 1.079 130 F HN 0.293 nan 8.300 nan 0.000 0.536 131 V N 3.331 122.982 119.914 -0.438 0.000 2.409 131 V HA -0.059 4.061 4.120 -0.001 0.000 0.270 131 V C 1.820 177.839 176.094 -0.126 0.000 1.019 131 V CA 0.733 62.867 62.300 -0.275 0.000 1.066 131 V CB -0.216 31.354 31.823 -0.423 0.000 1.021 131 V HN 0.625 nan 8.190 nan 0.000 0.476 132 T N 2.303 116.832 114.554 -0.042 0.000 2.869 132 T HA -0.203 4.147 4.350 -0.001 0.000 0.270 132 T C 1.659 176.317 174.700 -0.070 0.000 1.082 132 T CA 0.943 63.013 62.100 -0.049 0.000 1.123 132 T CB -0.232 68.610 68.868 -0.043 0.000 0.856 132 T HN 0.554 nan 8.240 nan 0.000 0.499 133 K N 0.855 121.212 120.400 -0.072 0.000 2.286 133 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 133 K C 2.413 178.969 176.600 -0.074 0.000 1.045 133 K CA 1.450 57.696 56.287 -0.069 0.000 0.935 133 K CB -1.380 31.080 32.500 -0.067 0.000 0.737 133 K HN 0.579 nan 8.250 nan 0.000 0.460 134 T N 1.445 115.946 114.554 -0.088 0.000 2.720 134 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 134 T C 1.879 176.538 174.700 -0.068 0.000 1.037 134 T CA 1.779 63.827 62.100 -0.088 0.000 1.144 134 T CB -0.232 68.571 68.868 -0.109 0.000 0.864 134 T HN 0.144 nan 8.240 nan 0.000 0.444 135 V N 0.142 120.017 119.914 -0.066 0.000 2.913 135 V HA 0.206 4.326 4.120 -0.001 0.000 0.260 135 V C 1.012 177.078 176.094 -0.047 0.000 1.098 135 V CA 0.950 63.216 62.300 -0.057 0.000 1.121 135 V CB -1.075 30.707 31.823 -0.070 0.000 0.714 135 V HN 0.683 nan 8.190 nan 0.000 0.487 136 M N 0.000 119.572 119.600 -0.047 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 136 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 136 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411