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 1kuk_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRFPQRYIEL AIVVDHGMYT KYSSNFKKIR KRVHQMVSNI NEMCRPLNIA DATA SEQUENCE ITLALLDVWS EKDFITVQAD APTTAGLFGD WRERVLLKKK NHDHAQLLTD DATA SEQUENCE TNFARNTIGW AYVGRMcDEK YSVAVVKDHS SKVFMVAVTM THELGHNLGM DATA SEQUENCE EHDDKDKcKC DTCIMSAVIS DKQSKLFSDc SKDYYQTFLT NDNPQcILNA DATA SEQUENCE P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.967 176.000 -0.055 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 3 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 4 R N 1.167 121.597 120.500 -0.118 0.000 2.115 4 R HA 0.072 4.422 4.340 0.017 0.000 0.230 4 R C -0.211 175.775 176.300 -0.524 0.000 1.111 4 R CA 1.297 57.179 56.100 -0.363 0.000 0.976 4 R CB 0.355 30.334 30.300 -0.534 0.000 0.870 4 R HN 0.340 nan 8.270 nan 0.000 0.445 5 F N 1.041 121.011 119.950 0.033 0.000 2.538 5 F HA 0.498 5.035 4.527 0.017 0.000 0.325 5 F C -1.858 173.953 175.800 0.019 0.000 1.066 5 F CA -2.969 55.054 58.000 0.038 0.000 0.946 5 F CB 1.553 40.632 39.000 0.132 0.000 1.199 5 F HN -0.038 nan 8.300 nan 0.000 0.473 6 P HA 0.053 nan 4.420 nan 0.000 0.276 6 P C -1.255 176.092 177.300 0.079 0.000 1.252 6 P CA -0.510 62.650 63.100 0.100 0.000 0.802 6 P CB 0.942 32.683 31.700 0.067 0.000 1.035 7 Q N 1.634 121.440 119.800 0.011 0.000 2.300 7 Q HA 0.119 4.470 4.340 0.017 0.000 0.280 7 Q C -0.393 175.496 176.000 -0.185 0.000 1.033 7 Q CA 0.820 56.553 55.803 -0.116 0.000 0.903 7 Q CB 0.252 28.912 28.738 -0.131 0.000 1.195 7 Q HN 0.250 nan 8.270 nan 0.000 0.386 8 R N 2.922 123.224 120.500 -0.330 0.000 2.836 8 R HA 0.504 4.855 4.340 0.017 0.000 0.269 8 R C -1.308 174.683 176.300 -0.515 0.000 1.010 8 R CA -0.761 55.193 56.100 -0.245 0.000 0.930 8 R CB 1.394 31.710 30.300 0.028 0.000 1.218 8 R HN 0.712 nan 8.270 nan 0.000 0.473 9 Y N 0.235 120.574 120.300 0.065 0.000 2.433 9 Y HA 0.544 5.105 4.550 0.017 0.000 0.337 9 Y C -0.011 175.922 175.900 0.055 0.000 1.026 9 Y CA -0.613 57.519 58.100 0.052 0.000 1.037 9 Y CB 2.002 40.491 38.460 0.049 0.000 1.245 9 Y HN 0.299 nan 8.280 nan 0.000 0.443 10 I N 3.150 123.828 120.570 0.180 0.000 2.410 10 I HA 0.327 4.508 4.170 0.017 0.000 0.286 10 I C -0.911 175.292 176.117 0.143 0.000 1.009 10 I CA -0.819 60.564 61.300 0.139 0.000 1.111 10 I CB 1.721 39.762 38.000 0.069 0.000 1.262 10 I HN 0.552 nan 8.210 nan 0.000 0.443 11 E N 6.800 127.095 120.200 0.158 0.000 2.044 11 E HA 0.422 4.783 4.350 0.017 0.000 0.282 11 E C -0.837 175.879 176.600 0.193 0.000 1.031 11 E CA -0.145 56.346 56.400 0.152 0.000 0.824 11 E CB 0.872 30.659 29.700 0.145 0.000 1.076 11 E HN 0.417 nan 8.360 nan 0.000 0.395 12 L N 1.932 123.244 121.223 0.148 0.000 2.357 12 L HA 0.669 5.019 4.340 0.017 0.000 0.273 12 L C 0.143 177.048 176.870 0.059 0.000 1.080 12 L CA -1.000 53.936 54.840 0.159 0.000 0.803 12 L CB 1.318 43.453 42.059 0.126 0.000 1.174 12 L HN 0.470 nan 8.230 nan 0.000 0.443 13 A N 4.106 126.917 122.820 -0.014 0.000 2.318 13 A HA 0.765 5.095 4.320 0.017 0.000 0.324 13 A C -0.775 176.803 177.584 -0.010 0.000 1.170 13 A CA -0.481 51.441 52.037 -0.191 0.000 0.810 13 A CB 0.899 19.452 19.000 -0.745 0.000 1.198 13 A HN 0.452 nan 8.150 nan 0.000 0.484 14 I N 2.984 123.557 120.570 0.005 0.000 2.406 14 I HA 0.394 4.575 4.170 0.017 0.000 0.290 14 I C -0.512 175.609 176.117 0.007 0.000 0.999 14 I CA -0.656 60.654 61.300 0.016 0.000 1.124 14 I CB 1.467 39.458 38.000 -0.015 0.000 1.289 14 I HN 0.299 nan 8.210 nan 0.000 0.441 15 V N 6.898 126.788 119.914 -0.040 0.000 2.417 15 V HA 0.445 4.575 4.120 0.017 0.000 0.291 15 V C -0.021 175.851 176.094 -0.370 0.000 1.024 15 V CA -0.765 61.421 62.300 -0.190 0.000 0.861 15 V CB 2.374 34.106 31.823 -0.152 0.000 0.985 15 V HN 0.409 nan 8.190 nan 0.000 0.436 16 V N 5.143 124.845 119.914 -0.353 0.000 2.347 16 V HA 0.325 4.455 4.120 0.017 0.000 0.280 16 V C 0.035 175.924 176.094 -0.342 0.000 1.021 16 V CA -0.703 61.441 62.300 -0.260 0.000 0.847 16 V CB 1.639 33.409 31.823 -0.088 0.000 0.990 16 V HN 1.057 nan 8.190 nan 0.000 0.444 17 D N 2.871 123.085 120.400 -0.310 0.000 2.414 17 D HA -0.020 4.630 4.640 0.017 0.000 0.251 17 D C 1.107 177.506 176.300 0.166 0.000 1.252 17 D CA -0.076 53.850 54.000 -0.123 0.000 0.999 17 D CB 0.542 41.285 40.800 -0.095 0.000 1.093 17 D HN 0.502 nan 8.370 nan 0.000 0.515 18 H N -0.799 118.389 119.070 0.196 0.000 2.423 18 H HA 0.077 4.643 4.556 0.017 0.000 0.297 18 H C 2.032 177.460 175.328 0.166 0.000 1.075 18 H CA 2.238 58.389 56.048 0.172 0.000 1.342 18 H CB -0.389 29.423 29.762 0.084 0.000 1.395 18 H HN 0.544 nan 8.280 nan 0.000 0.530 19 G N -0.040 108.800 108.800 0.066 0.000 2.402 19 G HA2 -0.284 3.686 3.960 0.017 0.000 0.216 19 G HA3 -0.284 3.686 3.960 0.017 0.000 0.216 19 G C 1.815 176.701 174.900 -0.024 0.000 1.162 19 G CA 0.749 45.836 45.100 -0.021 0.000 0.777 19 G HN 0.486 nan 8.290 nan 0.000 0.539 20 M N -0.930 118.687 119.600 0.027 0.000 2.175 20 M HA 0.021 4.511 4.480 0.017 0.000 0.264 20 M C 2.305 178.709 176.300 0.174 0.000 1.063 20 M CA 1.280 56.637 55.300 0.095 0.000 1.119 20 M CB -0.200 32.445 32.600 0.075 0.000 1.377 20 M HN 0.300 nan 8.290 nan 0.000 0.415 21 Y N 0.792 121.091 120.300 -0.002 0.000 2.128 21 Y HA -0.249 4.311 4.550 0.017 0.000 0.284 21 Y C 2.103 177.975 175.900 -0.047 0.000 1.154 21 Y CA 2.499 60.602 58.100 0.005 0.000 1.149 21 Y CB -0.858 37.600 38.460 -0.004 0.000 0.976 21 Y HN 0.227 nan 8.280 nan 0.000 0.505 22 T N 0.717 115.181 114.554 -0.150 0.000 2.746 22 T HA -0.226 4.134 4.350 0.017 0.000 0.267 22 T C 1.878 176.454 174.700 -0.207 0.000 1.039 22 T CA 1.777 63.737 62.100 -0.232 0.000 1.142 22 T CB -0.324 68.422 68.868 -0.203 0.000 0.866 22 T HN 0.331 nan 8.240 nan 0.000 0.444 23 K N 0.279 120.575 120.400 -0.174 0.000 2.063 23 K HA -0.131 4.200 4.320 0.017 0.000 0.208 23 K C 0.655 176.978 176.600 -0.462 0.000 1.048 23 K CA 1.398 57.511 56.287 -0.291 0.000 0.928 23 K CB -0.201 32.124 32.500 -0.291 0.000 0.713 23 K HN 0.384 nan 8.250 nan 0.000 0.442 24 Y N 1.312 121.517 120.300 -0.158 0.000 2.775 24 Y HA 0.158 4.717 4.550 0.017 0.000 0.349 24 Y C 0.220 175.997 175.900 -0.205 0.000 1.094 24 Y CA -0.066 57.941 58.100 -0.156 0.000 1.467 24 Y CB 0.085 38.465 38.460 -0.133 0.000 1.272 24 Y HN 0.030 nan 8.280 nan 0.000 0.515 25 S N -0.477 115.112 115.700 -0.185 0.000 3.533 25 S HA -0.289 4.192 4.470 0.017 0.000 0.347 25 S C 0.865 175.300 174.600 -0.275 0.000 1.101 25 S CA 0.857 58.946 58.200 -0.187 0.000 1.009 25 S CB -1.773 61.359 63.200 -0.113 0.000 0.916 25 S HN 0.728 nan 8.310 nan 0.000 0.496 26 S N -0.689 114.671 115.700 -0.566 0.000 3.533 26 S HA -0.280 4.201 4.470 0.017 0.000 0.347 26 S C 0.026 174.314 174.600 -0.519 0.000 1.101 26 S CA 1.230 58.737 58.200 -1.155 0.000 1.009 26 S CB -1.430 61.399 63.200 -0.618 0.000 0.916 26 S HN 0.944 nan 8.310 nan 0.000 0.496 27 N N -0.333 118.217 118.700 -0.251 0.000 2.589 27 N HA 0.426 5.177 4.740 0.017 0.000 0.232 27 N C 0.813 176.377 175.510 0.089 0.000 1.015 27 N CA -0.576 52.468 53.050 -0.012 0.000 0.931 27 N CB 0.123 38.603 38.487 -0.011 0.000 1.150 27 N HN 0.198 nan 8.380 nan 0.000 0.512 28 F N 4.506 124.523 119.950 0.111 0.000 2.120 28 F HA -0.196 4.341 4.527 0.017 0.000 0.300 28 F C 1.887 177.724 175.800 0.062 0.000 1.095 28 F CA 1.527 59.616 58.000 0.147 0.000 1.249 28 F CB 0.202 39.304 39.000 0.169 0.000 0.995 28 F HN 0.433 nan 8.300 nan 0.000 0.480 29 K N 0.789 121.222 120.400 0.055 0.000 2.032 29 K HA -0.240 4.090 4.320 0.017 0.000 0.209 29 K C 2.138 178.639 176.600 -0.165 0.000 1.048 29 K CA 1.769 58.016 56.287 -0.067 0.000 0.927 29 K CB -0.846 31.675 32.500 0.035 0.000 0.712 29 K HN 0.350 nan 8.250 nan 0.000 0.441 30 K N 0.944 121.283 120.400 -0.103 0.000 2.057 30 K HA -0.082 4.249 4.320 0.017 0.000 0.207 30 K C 2.237 178.711 176.600 -0.211 0.000 1.049 30 K CA 1.088 57.311 56.287 -0.107 0.000 0.931 30 K CB -0.113 32.373 32.500 -0.024 0.000 0.714 30 K HN 0.021 nan 8.250 nan 0.000 0.440 31 I N 0.562 120.981 120.570 -0.252 0.000 2.179 31 I HA -0.267 3.913 4.170 0.017 0.000 0.242 31 I C 2.783 178.690 176.117 -0.350 0.000 1.088 31 I CA 1.151 62.249 61.300 -0.337 0.000 1.357 31 I CB -0.279 37.583 38.000 -0.230 0.000 1.051 31 I HN 0.232 nan 8.210 nan 0.000 0.409 32 R N 1.416 121.633 120.500 -0.473 0.000 2.081 32 R HA -0.223 4.128 4.340 0.017 0.000 0.235 32 R C 2.379 178.545 176.300 -0.223 0.000 1.131 32 R CA 1.635 57.498 56.100 -0.396 0.000 0.960 32 R CB -0.148 29.790 30.300 -0.603 0.000 0.856 32 R HN 0.231 nan 8.270 nan 0.000 0.436 33 K N 0.483 120.741 120.400 -0.237 0.000 2.057 33 K HA -0.217 4.114 4.320 0.017 0.000 0.207 33 K C 2.228 178.770 176.600 -0.097 0.000 1.049 33 K CA 1.576 57.766 56.287 -0.161 0.000 0.931 33 K CB -0.155 32.265 32.500 -0.133 0.000 0.714 33 K HN 0.107 nan 8.250 nan 0.000 0.440 34 R N 0.405 120.809 120.500 -0.161 0.000 2.073 34 R HA -0.102 4.248 4.340 0.017 0.000 0.234 34 R C 2.157 178.387 176.300 -0.116 0.000 1.134 34 R CA 1.474 57.471 56.100 -0.171 0.000 0.952 34 R CB -0.189 29.908 30.300 -0.338 0.000 0.850 34 R HN 0.071 nan 8.270 nan 0.000 0.433 35 V N 0.593 120.441 119.914 -0.110 0.000 2.343 35 V HA -0.270 3.861 4.120 0.017 0.000 0.247 35 V C 2.206 178.303 176.094 0.007 0.000 1.051 35 V CA 1.956 64.222 62.300 -0.057 0.000 1.036 35 V CB -0.737 31.056 31.823 -0.050 0.000 0.654 35 V HN 0.487 nan 8.190 nan 0.000 0.451 36 H N -0.553 118.466 119.070 -0.086 0.000 2.353 36 H HA -0.213 4.353 4.556 0.017 0.000 0.300 36 H C 2.466 177.772 175.328 -0.037 0.000 1.090 36 H CA 1.987 58.006 56.048 -0.049 0.000 1.327 36 H CB 0.157 29.893 29.762 -0.044 0.000 1.383 36 H HN 0.477 nan 8.280 nan 0.000 0.508 37 Q N 0.478 120.320 119.800 0.070 0.000 2.170 37 Q HA -0.140 4.211 4.340 0.017 0.000 0.203 37 Q C 2.273 178.279 176.000 0.009 0.000 0.976 37 Q CA 1.002 56.824 55.803 0.031 0.000 0.858 37 Q CB 0.150 28.893 28.738 0.009 0.000 0.907 37 Q HN 0.463 nan 8.270 nan 0.000 0.433 38 M N -0.828 118.761 119.600 -0.018 0.000 2.086 38 M HA -0.174 4.316 4.480 0.017 0.000 0.261 38 M C 2.167 178.450 176.300 -0.029 0.000 1.067 38 M CA 1.133 56.411 55.300 -0.036 0.000 1.116 38 M CB -0.174 32.390 32.600 -0.059 0.000 1.348 38 M HN 0.061 nan 8.290 nan 0.000 0.407 39 V N -0.217 119.674 119.914 -0.039 0.000 2.343 39 V HA -0.246 3.885 4.120 0.017 0.000 0.247 39 V C 2.365 178.447 176.094 -0.019 0.000 1.051 39 V CA 2.051 64.324 62.300 -0.044 0.000 1.036 39 V CB -0.726 31.035 31.823 -0.102 0.000 0.654 39 V HN 0.437 nan 8.190 nan 0.000 0.451 40 S N 0.204 115.901 115.700 -0.005 0.000 2.383 40 S HA -0.189 4.292 4.470 0.017 0.000 0.229 40 S C 1.882 176.501 174.600 0.031 0.000 1.030 40 S CA 1.381 59.591 58.200 0.018 0.000 1.002 40 S CB -0.421 62.799 63.200 0.033 0.000 0.829 40 S HN 0.622 nan 8.310 nan 0.000 0.467 41 N N 1.244 119.966 118.700 0.037 0.000 2.171 41 N HA 0.072 4.823 4.740 0.017 0.000 0.184 41 N C 1.714 177.245 175.510 0.034 0.000 1.021 41 N CA 0.928 54.018 53.050 0.066 0.000 0.854 41 N CB -0.273 38.269 38.487 0.093 0.000 0.994 41 N HN 0.378 nan 8.380 nan 0.000 0.426 42 I N 1.285 121.855 120.570 0.000 0.000 2.226 42 I HA -0.273 3.908 4.170 0.017 0.000 0.245 42 I C 2.159 178.287 176.117 0.017 0.000 1.100 42 I CA 0.999 62.295 61.300 -0.005 0.000 1.374 42 I CB -0.343 37.652 38.000 -0.009 0.000 1.057 42 I HN 0.110 nan 8.210 nan 0.000 0.413 43 N N 0.980 119.691 118.700 0.018 0.000 2.104 43 N HA -0.277 4.473 4.740 0.017 0.000 0.190 43 N C 1.786 177.318 175.510 0.036 0.000 1.024 43 N CA 1.680 54.745 53.050 0.025 0.000 0.853 43 N CB -0.060 38.441 38.487 0.023 0.000 1.008 43 N HN 0.261 nan 8.380 nan 0.000 0.424 44 E N 0.241 120.466 120.200 0.042 0.000 2.077 44 E HA -0.122 4.239 4.350 0.017 0.000 0.193 44 E C 1.897 178.531 176.600 0.058 0.000 0.989 44 E CA 1.467 57.897 56.400 0.049 0.000 0.800 44 E CB -0.301 29.431 29.700 0.054 0.000 0.746 44 E HN 0.487 nan 8.360 nan 0.000 0.452 45 M N -0.717 118.916 119.600 0.055 0.000 2.296 45 M HA -0.107 4.384 4.480 0.017 0.000 0.265 45 M C 1.776 178.169 176.300 0.153 0.000 1.064 45 M CA 0.871 56.195 55.300 0.040 0.000 1.109 45 M CB 0.019 32.582 32.600 -0.062 0.000 1.396 45 M HN 0.229 nan 8.290 nan 0.000 0.430 46 C N -0.863 118.517 119.300 0.133 0.000 2.626 46 C HA 0.067 4.537 4.460 0.017 0.000 0.266 46 C C 2.492 177.513 174.990 0.052 0.000 1.317 46 C CA -0.121 58.966 59.018 0.116 0.000 1.716 46 C CB -1.277 26.471 27.740 0.012 0.000 1.819 46 C HN 0.509 nan 8.230 nan 0.000 0.578 47 R N 2.162 122.702 120.500 0.066 0.000 2.103 47 R HA -0.147 4.203 4.340 0.017 0.000 0.242 47 R C -0.952 175.392 176.300 0.073 0.000 1.142 47 R CA 1.880 58.012 56.100 0.053 0.000 0.960 47 R CB -0.931 29.400 30.300 0.052 0.000 0.858 47 R HN 0.338 nan 8.270 nan 0.000 0.439 48 P HA -0.051 nan 4.420 nan 0.000 0.233 48 P C 0.410 177.814 177.300 0.173 0.000 1.167 48 P CA 0.971 64.154 63.100 0.139 0.000 0.770 48 P CB 0.139 31.937 31.700 0.164 0.000 0.837 49 L N -2.068 119.189 121.223 0.056 0.000 2.607 49 L HA 0.190 4.541 4.340 0.017 0.000 0.228 49 L C 0.400 177.288 176.870 0.030 0.000 1.123 49 L CA -0.028 54.761 54.840 -0.085 0.000 0.890 49 L CB -0.720 40.982 42.059 -0.595 0.000 1.103 49 L HN 0.002 nan 8.230 nan 0.000 0.468 50 N N 1.385 120.121 118.700 0.061 0.000 2.758 50 N HA -0.205 4.545 4.740 0.017 0.000 0.248 50 N C -0.672 174.806 175.510 -0.053 0.000 1.076 50 N CA 0.581 53.654 53.050 0.038 0.000 0.696 50 N CB -1.215 37.339 38.487 0.112 0.000 0.979 50 N HN 0.332 nan 8.380 nan 0.000 0.550 51 I N 0.264 120.779 120.570 -0.092 0.000 2.389 51 I HA 0.496 4.676 4.170 0.017 0.000 0.288 51 I C 0.603 176.665 176.117 -0.091 0.000 0.999 51 I CA -0.895 60.328 61.300 -0.129 0.000 1.129 51 I CB 1.741 39.647 38.000 -0.157 0.000 1.288 51 I HN 0.232 nan 8.210 nan 0.000 0.444 52 A N 8.039 130.793 122.820 -0.109 0.000 2.309 52 A HA 0.628 4.958 4.320 0.017 0.000 0.290 52 A C -0.316 177.305 177.584 0.061 0.000 1.206 52 A CA -0.321 51.717 52.037 0.002 0.000 0.850 52 A CB 0.186 19.232 19.000 0.075 0.000 1.118 52 A HN 0.547 nan 8.150 nan 0.000 0.523 53 I N 3.456 124.055 120.570 0.048 0.000 2.336 53 I HA 0.395 4.576 4.170 0.017 0.000 0.292 53 I C 0.532 176.679 176.117 0.052 0.000 0.991 53 I CA 0.154 61.484 61.300 0.049 0.000 1.227 53 I CB 1.060 39.074 38.000 0.023 0.000 1.366 53 I HN 0.766 nan 8.210 nan 0.000 0.466 54 T N 3.640 118.231 114.554 0.062 0.000 2.916 54 T HA 0.592 4.952 4.350 0.017 0.000 0.292 54 T C -0.620 174.092 174.700 0.019 0.000 1.055 54 T CA -0.822 61.300 62.100 0.037 0.000 1.009 54 T CB 2.346 71.248 68.868 0.058 0.000 1.118 54 T HN 0.269 nan 8.240 nan 0.000 0.497 55 L N 2.438 123.643 121.223 -0.030 0.000 2.270 55 L HA 0.696 5.046 4.340 0.017 0.000 0.286 55 L C 1.175 178.041 176.870 -0.006 0.000 1.059 55 L CA -0.283 54.529 54.840 -0.047 0.000 0.839 55 L CB -0.068 41.892 42.059 -0.165 0.000 1.221 55 L HN 0.966 nan 8.230 nan 0.000 0.431 56 A N 4.911 127.748 122.820 0.027 0.000 1.970 56 A HA 0.239 4.569 4.320 0.017 0.000 0.216 56 A C 0.372 177.976 177.584 0.033 0.000 1.170 56 A CA 0.810 52.876 52.037 0.047 0.000 0.645 56 A CB -0.091 18.965 19.000 0.093 0.000 0.816 56 A HN 0.602 nan 8.150 nan 0.000 0.447 57 L N -1.424 119.800 121.223 0.002 0.000 2.549 57 L HA 0.661 5.011 4.340 0.017 0.000 0.259 57 L C -1.784 175.100 176.870 0.023 0.000 0.934 57 L CA -0.621 54.226 54.840 0.011 0.000 0.865 57 L CB 2.121 44.154 42.059 -0.044 0.000 1.352 57 L HN 0.124 nan 8.230 nan 0.000 0.410 58 L N 3.974 125.249 121.223 0.087 0.000 2.349 58 L HA 0.734 5.084 4.340 0.017 0.000 0.278 58 L C -1.564 175.412 176.870 0.176 0.000 0.996 58 L CA 0.111 55.018 54.840 0.112 0.000 0.825 58 L CB 1.544 43.685 42.059 0.137 0.000 1.243 58 L HN 0.704 nan 8.230 nan 0.000 0.412 59 D N 3.777 124.277 120.400 0.167 0.000 2.492 59 D HA 0.475 5.125 4.640 0.017 0.000 0.248 59 D C -1.450 174.960 176.300 0.183 0.000 1.101 59 D CA -0.121 54.030 54.000 0.252 0.000 0.840 59 D CB 1.907 42.929 40.800 0.371 0.000 1.209 59 D HN 0.314 nan 8.370 nan 0.000 0.524 60 V N 4.658 124.748 119.914 0.293 0.000 2.347 60 V HA 0.266 4.397 4.120 0.017 0.000 0.280 60 V C -0.254 176.043 176.094 0.337 0.000 1.021 60 V CA -0.897 61.552 62.300 0.247 0.000 0.847 60 V CB 1.243 33.304 31.823 0.397 0.000 0.990 60 V HN 0.550 nan 8.190 nan 0.000 0.444 61 W N 4.328 125.675 121.300 0.078 0.000 1.836 61 W HA 0.248 4.918 4.660 0.017 0.000 0.449 61 W C 1.532 177.962 176.519 -0.149 0.000 0.787 61 W CA -0.866 56.483 57.345 0.006 0.000 1.729 61 W CB -0.479 28.957 29.460 -0.041 0.000 1.802 61 W HN 0.824 nan 8.180 nan 0.000 0.257 62 S N -0.821 114.794 115.700 -0.142 0.000 2.522 62 S HA -0.084 4.396 4.470 0.017 0.000 0.227 62 S C 1.138 175.573 174.600 -0.276 0.000 0.986 62 S CA 0.792 58.552 58.200 -0.733 0.000 0.929 62 S CB 0.182 63.022 63.200 -0.600 0.000 0.769 62 S HN 0.486 nan 8.310 nan 0.000 0.529 63 E N 1.184 121.245 120.200 -0.231 0.000 2.228 63 E HA 0.212 4.572 4.350 0.017 0.000 0.197 63 E C 0.354 176.493 176.600 -0.769 0.000 0.909 63 E CA 0.323 56.523 56.400 -0.332 0.000 0.911 63 E CB 0.367 29.948 29.700 -0.198 0.000 0.887 63 E HN 0.676 nan 8.360 nan 0.000 0.481 64 K N 0.371 120.281 120.400 -0.815 0.000 2.607 64 K HA 0.278 4.608 4.320 0.017 0.000 0.287 64 K C -1.798 174.263 176.600 -0.897 0.000 0.996 64 K CA -0.850 54.922 56.287 -0.858 0.000 0.876 64 K CB 1.373 33.481 32.500 -0.652 0.000 1.496 64 K HN -0.311 nan 8.250 nan 0.000 0.415 65 D N 1.069 121.122 120.400 -0.578 0.000 2.350 65 D HA 0.184 4.834 4.640 0.017 0.000 0.249 65 D C 0.009 175.711 176.300 -0.997 0.000 1.119 65 D CA -0.081 53.593 54.000 -0.543 0.000 0.886 65 D CB 0.363 41.113 40.800 -0.084 0.000 1.195 65 D HN 0.458 nan 8.370 nan 0.000 0.437 66 F N 1.012 120.183 119.950 -1.297 0.000 2.776 66 F HA 0.171 4.708 4.527 0.017 0.000 0.300 66 F C 1.117 176.559 175.800 -0.598 0.000 1.116 66 F CA -0.102 57.283 58.000 -1.024 0.000 1.375 66 F CB 0.176 38.311 39.000 -1.440 0.000 1.109 66 F HN 0.278 nan 8.300 nan 0.000 0.585 67 I N -4.054 116.348 120.570 -0.281 0.000 3.074 67 I HA 0.468 4.649 4.170 0.017 0.000 0.310 67 I C -0.526 175.610 176.117 0.032 0.000 1.153 67 I CA -0.954 60.341 61.300 -0.009 0.000 0.993 67 I CB 1.843 39.939 38.000 0.160 0.000 1.237 67 I HN -0.448 nan 8.210 nan 0.000 0.443 68 T N 3.268 117.859 114.554 0.062 0.000 2.855 68 T HA 0.265 4.625 4.350 0.017 0.000 0.290 68 T C 0.105 174.863 174.700 0.097 0.000 0.941 68 T CA -0.248 61.886 62.100 0.056 0.000 1.030 68 T CB 0.009 68.904 68.868 0.045 0.000 0.935 68 T HN 0.361 nan 8.240 nan 0.000 0.564 69 V N 6.634 126.611 119.914 0.105 0.000 2.326 69 V HA 0.133 4.264 4.120 0.017 0.000 0.249 69 V C 0.776 176.926 176.094 0.093 0.000 1.114 69 V CA -0.333 62.040 62.300 0.122 0.000 1.028 69 V CB -0.670 31.210 31.823 0.095 0.000 1.170 69 V HN 0.816 nan 8.190 nan 0.000 0.494 70 Q N 4.375 124.254 119.800 0.131 0.000 2.286 70 Q HA 0.760 5.110 4.340 0.017 0.000 0.250 70 Q C 1.175 177.287 176.000 0.187 0.000 1.021 70 Q CA -0.288 55.581 55.803 0.109 0.000 0.930 70 Q CB 1.746 30.528 28.738 0.074 0.000 1.266 70 Q HN 0.349 nan 8.270 nan 0.000 0.491 71 A N 0.212 123.112 122.820 0.133 0.000 1.933 71 A HA -0.140 4.190 4.320 0.017 0.000 0.218 71 A C 0.566 178.267 177.584 0.195 0.000 1.175 71 A CA 1.537 53.687 52.037 0.187 0.000 0.628 71 A CB -0.673 18.380 19.000 0.088 0.000 0.814 71 A HN 0.828 nan 8.150 nan 0.000 0.444 72 D N -0.804 119.627 120.400 0.052 0.000 2.338 72 D HA 0.500 5.150 4.640 0.017 0.000 0.255 72 D C 1.095 177.245 176.300 -0.250 0.000 1.237 72 D CA 0.549 54.490 54.000 -0.098 0.000 0.883 72 D CB 1.071 41.803 40.800 -0.114 0.000 1.087 72 D HN 0.196 nan 8.370 nan 0.000 0.485 73 A N 5.548 128.045 122.820 -0.537 0.000 1.902 73 A HA -0.039 4.291 4.320 0.017 0.000 0.217 73 A C -0.474 176.590 177.584 -0.867 0.000 1.181 73 A CA 0.884 52.363 52.037 -0.930 0.000 0.623 73 A CB -1.162 17.149 19.000 -1.148 0.000 0.818 73 A HN 0.565 nan 8.150 nan 0.000 0.443 74 P HA -0.092 nan 4.420 nan 0.000 0.217 74 P C 1.455 178.383 177.300 -0.620 0.000 1.150 74 P CA 1.796 64.007 63.100 -1.482 0.000 0.832 74 P CB -0.220 30.700 31.700 -1.300 0.000 0.787 75 T N -1.230 113.108 114.554 -0.360 0.000 2.746 75 T HA -0.124 4.237 4.350 0.017 0.000 0.267 75 T C 1.755 176.432 174.700 -0.039 0.000 1.039 75 T CA 1.959 63.979 62.100 -0.132 0.000 1.142 75 T CB -1.319 67.503 68.868 -0.076 0.000 0.866 75 T HN 0.172 nan 8.240 nan 0.000 0.444 76 T N 2.011 116.535 114.554 -0.051 0.000 2.720 76 T HA -0.053 4.307 4.350 0.017 0.000 0.268 76 T C 2.384 177.176 174.700 0.153 0.000 1.037 76 T CA 1.175 63.324 62.100 0.080 0.000 1.144 76 T CB -0.540 68.411 68.868 0.138 0.000 0.864 76 T HN 0.441 nan 8.240 nan 0.000 0.444 77 A N 1.310 124.163 122.820 0.055 0.000 1.902 77 A HA 0.104 4.435 4.320 0.017 0.000 0.217 77 A C 2.625 180.466 177.584 0.429 0.000 1.181 77 A CA 1.861 54.056 52.037 0.263 0.000 0.623 77 A CB -1.313 17.776 19.000 0.149 0.000 0.818 77 A HN 0.516 nan 8.150 nan 0.000 0.443 78 G N -0.248 108.743 108.800 0.319 0.000 2.402 78 G HA2 -0.127 3.843 3.960 0.017 0.000 0.216 78 G HA3 -0.127 3.843 3.960 0.017 0.000 0.216 78 G C 1.536 176.585 174.900 0.248 0.000 1.162 78 G CA 0.980 46.287 45.100 0.345 0.000 0.777 78 G HN 0.434 nan 8.290 nan 0.000 0.539 79 L N -0.832 120.532 121.223 0.236 0.000 2.093 79 L HA 0.046 4.396 4.340 0.017 0.000 0.208 79 L C 2.529 179.608 176.870 0.347 0.000 1.085 79 L CA 0.725 55.710 54.840 0.241 0.000 0.755 79 L CB -0.369 41.819 42.059 0.213 0.000 0.904 79 L HN 0.220 nan 8.230 nan 0.000 0.435 80 F N 0.948 121.051 119.950 0.254 0.000 2.206 80 F HA -0.026 4.511 4.527 0.016 0.000 0.298 80 F C 2.201 178.204 175.800 0.338 0.000 1.090 80 F CA 1.225 59.425 58.000 0.333 0.000 1.323 80 F CB -0.580 38.583 39.000 0.272 0.000 1.028 80 F HN -0.049 nan 8.300 nan 0.000 0.492 81 G N -0.222 108.677 108.800 0.165 0.000 2.422 81 G HA2 -0.248 3.723 3.960 0.017 0.000 0.218 81 G HA3 -0.248 3.723 3.960 0.017 0.000 0.218 81 G C 1.387 176.226 174.900 -0.102 0.000 1.146 81 G CA 0.998 46.074 45.100 -0.041 0.000 0.769 81 G HN 0.296 nan 8.290 nan 0.000 0.547 82 D N -0.284 120.118 120.400 0.003 0.000 2.097 82 D HA -0.109 4.542 4.640 0.017 0.000 0.195 82 D C 1.875 178.190 176.300 0.024 0.000 0.989 82 D CA 0.718 54.716 54.000 -0.002 0.000 0.827 82 D CB -0.402 40.437 40.800 0.065 0.000 0.966 82 D HN 0.511 nan 8.370 nan 0.000 0.456 83 W N 2.189 123.454 121.300 -0.059 0.000 2.363 83 W HA -0.101 4.569 4.660 0.016 0.000 0.296 83 W C 2.323 178.774 176.519 -0.113 0.000 1.212 83 W CA 1.166 58.489 57.345 -0.036 0.000 1.260 83 W CB -0.003 29.516 29.460 0.098 0.000 1.131 83 W HN -0.192 nan 8.180 nan 0.000 0.530 84 R N 1.020 121.405 120.500 -0.192 0.000 2.073 84 R HA -0.225 4.125 4.340 0.017 0.000 0.234 84 R C 2.081 178.185 176.300 -0.325 0.000 1.134 84 R CA 2.195 58.073 56.100 -0.369 0.000 0.952 84 R CB -0.868 29.188 30.300 -0.406 0.000 0.850 84 R HN 0.425 nan 8.270 nan 0.000 0.433 85 E N 0.087 120.133 120.200 -0.257 0.000 2.047 85 E HA -0.180 4.181 4.350 0.017 0.000 0.191 85 E C 2.028 178.488 176.600 -0.232 0.000 0.987 85 E CA 1.060 57.328 56.400 -0.221 0.000 0.799 85 E CB 0.096 29.683 29.700 -0.189 0.000 0.752 85 E HN 0.316 nan 8.360 nan 0.000 0.449 86 R N -0.569 119.780 120.500 -0.251 0.000 2.153 86 R HA 0.018 4.369 4.340 0.017 0.000 0.218 86 R C 1.942 178.042 176.300 -0.333 0.000 1.072 86 R CA 0.871 56.828 56.100 -0.238 0.000 0.990 86 R CB 0.435 30.635 30.300 -0.167 0.000 0.889 86 R HN 0.105 nan 8.270 nan 0.000 0.452 87 V N -0.767 118.806 119.914 -0.569 0.000 3.054 87 V HA -0.013 4.117 4.120 0.017 0.000 0.227 87 V C 1.549 177.273 176.094 -0.618 0.000 1.252 87 V CA 0.148 62.044 62.300 -0.673 0.000 1.279 87 V CB -0.282 30.884 31.823 -1.095 0.000 1.118 87 V HN 0.050 nan 8.190 nan 0.000 0.504 88 L N 0.260 120.981 121.223 -0.836 0.000 2.046 88 L HA -0.079 4.272 4.340 0.017 0.000 0.208 88 L C 2.138 178.958 176.870 -0.083 0.000 1.077 88 L CA 1.983 56.570 54.840 -0.421 0.000 0.747 88 L CB -0.480 41.367 42.059 -0.353 0.000 0.896 88 L HN 0.235 nan 8.230 nan 0.000 0.432 89 L N -0.888 120.274 121.223 -0.101 0.000 2.275 89 L HA -0.166 4.185 4.340 0.017 0.000 0.215 89 L C 2.219 179.038 176.870 -0.084 0.000 1.119 89 L CA 0.659 55.451 54.840 -0.081 0.000 0.790 89 L CB -0.463 41.482 42.059 -0.191 0.000 0.919 89 L HN 0.211 nan 8.230 nan 0.000 0.443 90 K N 0.104 120.428 120.400 -0.126 0.000 2.296 90 K HA -0.045 4.285 4.320 0.017 0.000 0.200 90 K C 1.858 178.416 176.600 -0.069 0.000 1.048 90 K CA 0.814 57.039 56.287 -0.103 0.000 0.966 90 K CB 0.001 32.422 32.500 -0.132 0.000 0.754 90 K HN 0.361 nan 8.250 nan 0.000 0.466 91 K N 0.543 120.906 120.400 -0.062 0.000 2.076 91 K HA 0.006 4.337 4.320 0.017 0.000 0.204 91 K C 0.777 177.385 176.600 0.014 0.000 1.051 91 K CA 0.686 56.958 56.287 -0.025 0.000 0.949 91 K CB 0.321 32.809 32.500 -0.018 0.000 0.726 91 K HN -0.073 nan 8.250 nan 0.000 0.443 92 K N 1.037 121.468 120.400 0.051 0.000 2.570 92 K HA 0.109 4.440 4.320 0.017 0.000 0.256 92 K C -1.749 174.946 176.600 0.157 0.000 0.939 92 K CA -0.521 55.815 56.287 0.082 0.000 0.833 92 K CB 1.545 34.095 32.500 0.084 0.000 1.318 92 K HN -0.147 nan 8.250 nan 0.000 0.433 93 N N 2.714 121.464 118.700 0.083 0.000 2.479 93 N HA 0.107 4.858 4.740 0.017 0.000 0.257 93 N C -1.185 174.405 175.510 0.133 0.000 1.232 93 N CA 0.511 53.582 53.050 0.035 0.000 0.920 93 N CB 0.462 38.941 38.487 -0.013 0.000 1.105 93 N HN 0.660 nan 8.380 nan 0.000 0.444 94 H N -0.385 118.696 119.070 0.018 0.000 2.967 94 H HA 0.260 4.826 4.556 0.017 0.000 0.318 94 H C -0.950 174.415 175.328 0.062 0.000 1.375 94 H CA -0.643 55.433 56.048 0.046 0.000 1.132 94 H CB 0.641 30.436 29.762 0.055 0.000 1.848 94 H HN 0.436 nan 8.280 nan 0.000 0.524 95 D N -0.552 119.940 120.400 0.153 0.000 2.338 95 D HA 0.016 4.666 4.640 0.017 0.000 0.208 95 D C 0.280 176.722 176.300 0.236 0.000 0.997 95 D CA 1.030 55.108 54.000 0.129 0.000 0.880 95 D CB 1.067 41.965 40.800 0.164 0.000 0.980 95 D HN 0.505 nan 8.370 nan 0.000 0.509 96 H N -0.544 118.670 119.070 0.239 0.000 3.085 96 H HA 0.548 5.113 4.556 0.016 0.000 0.356 96 H C -1.869 173.665 175.328 0.343 0.000 1.178 96 H CA -0.494 55.701 56.048 0.245 0.000 1.214 96 H CB 2.127 31.992 29.762 0.173 0.000 1.881 96 H HN -0.053 nan 8.280 nan 0.000 0.538 97 A N 4.139 126.915 122.820 -0.073 0.000 2.386 97 A HA 0.525 4.856 4.320 0.017 0.000 0.311 97 A C -1.061 176.605 177.584 0.138 0.000 1.068 97 A CA -0.725 51.391 52.037 0.132 0.000 0.743 97 A CB 2.006 21.178 19.000 0.287 0.000 1.258 97 A HN 0.672 nan 8.150 nan 0.000 0.429 98 Q N 0.763 120.680 119.800 0.194 0.000 2.353 98 Q HA 0.506 4.857 4.340 0.017 0.000 0.268 98 Q C -1.555 174.367 176.000 -0.131 0.000 1.045 98 Q CA -0.918 54.941 55.803 0.093 0.000 0.811 98 Q CB 2.758 31.557 28.738 0.102 0.000 1.305 98 Q HN 0.642 nan 8.270 nan 0.000 0.447 99 L N 3.198 124.099 121.223 -0.537 0.000 2.264 99 L HA 0.429 4.780 4.340 0.017 0.000 0.289 99 L C -1.496 175.167 176.870 -0.346 0.000 1.044 99 L CA -0.121 54.256 54.840 -0.771 0.000 0.807 99 L CB 0.702 41.959 42.059 -1.337 0.000 1.192 99 L HN 0.547 nan 8.230 nan 0.000 0.425 100 L N 4.975 126.034 121.223 -0.274 0.000 2.295 100 L HA 0.672 5.022 4.340 0.017 0.000 0.285 100 L C 0.109 176.882 176.870 -0.162 0.000 1.035 100 L CA -0.228 54.521 54.840 -0.152 0.000 0.806 100 L CB 1.811 43.795 42.059 -0.125 0.000 1.214 100 L HN 0.722 nan 8.230 nan 0.000 0.426 101 T N -0.568 113.919 114.554 -0.113 0.000 2.843 101 T HA 0.206 4.566 4.350 0.017 0.000 0.302 101 T C -0.398 174.217 174.700 -0.141 0.000 1.232 101 T CA -0.607 61.407 62.100 -0.143 0.000 1.009 101 T CB 1.517 70.260 68.868 -0.208 0.000 1.254 101 T HN 0.737 nan 8.240 nan 0.000 0.504 102 D N 1.029 121.347 120.400 -0.137 0.000 2.363 102 D HA 0.120 4.770 4.640 0.017 0.000 0.214 102 D C 0.353 176.526 176.300 -0.213 0.000 1.093 102 D CA -0.131 53.790 54.000 -0.131 0.000 0.837 102 D CB -0.275 40.473 40.800 -0.085 0.000 0.948 102 D HN 0.410 nan 8.370 nan 0.000 0.507 103 T N 1.327 115.666 114.554 -0.358 0.000 2.934 103 T HA -0.046 4.315 4.350 0.017 0.000 0.306 103 T C 0.350 174.761 174.700 -0.481 0.000 1.042 103 T CA -0.097 61.731 62.100 -0.453 0.000 1.145 103 T CB 0.262 68.721 68.868 -0.681 0.000 0.982 103 T HN 0.201 nan 8.240 nan 0.000 0.544 104 N N 3.262 121.811 118.700 -0.251 0.000 2.807 104 N HA 0.135 4.886 4.740 0.017 0.000 0.259 104 N C -0.435 175.050 175.510 -0.042 0.000 1.149 104 N CA -0.418 52.556 53.050 -0.127 0.000 1.042 104 N CB -0.075 38.375 38.487 -0.061 0.000 1.367 104 N HN 0.459 nan 8.380 nan 0.000 0.516 105 F N 1.657 121.598 119.950 -0.015 0.000 2.595 105 F HA 0.052 4.592 4.527 0.022 0.000 0.359 105 F C 1.538 177.323 175.800 -0.026 0.000 1.147 105 F CA -0.979 57.007 58.000 -0.025 0.000 1.341 105 F CB 0.504 39.489 39.000 -0.025 0.000 1.104 105 F HN 0.340 nan 8.300 nan 0.000 0.603 106 A N 3.236 126.171 122.820 0.193 0.000 2.448 106 A HA 0.255 4.586 4.320 0.017 0.000 0.239 106 A C 0.911 178.527 177.584 0.054 0.000 1.080 106 A CA -0.375 51.709 52.037 0.080 0.000 0.779 106 A CB 0.087 19.109 19.000 0.038 0.000 1.026 106 A HN 0.974 nan 8.150 nan 0.000 0.499 107 R N 0.051 120.571 120.500 0.033 0.000 3.770 107 R HA -0.219 4.131 4.340 0.017 0.000 0.305 107 R C 0.202 176.519 176.300 0.027 0.000 1.184 107 R CA 0.746 56.859 56.100 0.022 0.000 0.823 107 R CB -2.251 28.056 30.300 0.011 0.000 1.285 107 R HN 1.079 nan 8.270 nan 0.000 0.499 108 N N -0.267 118.455 118.700 0.037 0.000 2.735 108 N HA -0.135 4.616 4.740 0.017 0.000 0.248 108 N C -1.005 174.522 175.510 0.028 0.000 1.083 108 N CA 1.738 54.804 53.050 0.028 0.000 0.703 108 N CB -0.498 37.993 38.487 0.006 0.000 1.005 108 N HN 0.403 nan 8.380 nan 0.000 0.550 109 T N 0.586 115.183 114.554 0.071 0.000 2.832 109 T HA 0.420 4.781 4.350 0.017 0.000 0.296 109 T C 1.880 176.664 174.700 0.139 0.000 0.968 109 T CA -0.098 62.043 62.100 0.068 0.000 1.107 109 T CB 0.663 69.541 68.868 0.018 0.000 0.916 109 T HN 0.355 nan 8.240 nan 0.000 0.517 110 I N -0.066 120.524 120.570 0.034 0.000 4.139 110 I HA 0.591 4.771 4.170 0.017 0.000 0.335 110 I C 0.777 176.961 176.117 0.113 0.000 1.327 110 I CA -0.435 60.871 61.300 0.011 0.000 1.112 110 I CB 0.485 38.220 38.000 -0.441 0.000 1.058 110 I HN 0.632 nan 8.210 nan 0.000 0.396 111 G N 0.237 109.091 108.800 0.089 0.000 2.579 111 G HA2 0.437 4.408 3.960 0.017 0.000 0.292 111 G HA3 0.437 4.408 3.960 0.017 0.000 0.292 111 G C -2.842 172.155 174.900 0.161 0.000 1.484 111 G CA -0.531 44.644 45.100 0.124 0.000 0.813 111 G HN 0.222 nan 8.290 nan 0.000 0.515 112 W N 0.205 121.466 121.300 -0.064 0.000 3.571 112 W HA 0.698 5.359 4.660 0.002 0.000 0.294 112 W C -0.858 175.607 176.519 -0.090 0.000 1.257 112 W CA 0.189 57.464 57.345 -0.117 0.000 1.206 112 W CB 1.790 31.090 29.460 -0.267 0.000 1.325 112 W HN 1.328 nan 8.180 nan 0.000 0.546 113 A N 2.975 125.357 122.820 -0.729 0.000 2.610 113 A HA 0.697 5.027 4.320 0.017 0.000 0.291 113 A C -2.297 174.623 177.584 -1.107 0.000 1.086 113 A CA -0.779 50.941 52.037 -0.528 0.000 0.677 113 A CB 0.808 19.762 19.000 -0.077 0.000 1.278 113 A HN 0.559 nan 8.150 nan 0.000 0.414 114 Y N 0.127 120.212 120.300 -0.357 0.000 2.346 114 Y HA 0.396 4.957 4.550 0.018 0.000 0.330 114 Y C 0.726 176.469 175.900 -0.261 0.000 1.178 114 Y CA 0.049 57.970 58.100 -0.298 0.000 1.331 114 Y CB 0.968 39.451 38.460 0.038 0.000 1.253 114 Y HN 0.347 nan 8.280 nan 0.000 0.529 115 V N 2.604 122.427 119.914 -0.153 0.000 2.461 115 V HA 0.340 4.470 4.120 0.017 0.000 0.275 115 V C 0.840 176.897 176.094 -0.062 0.000 1.047 115 V CA 0.200 62.404 62.300 -0.159 0.000 0.955 115 V CB 0.494 32.177 31.823 -0.234 0.000 0.988 115 V HN 1.068 nan 8.190 nan 0.000 0.471 116 G N 4.878 113.624 108.800 -0.091 0.000 2.179 116 G HA2 -0.239 3.731 3.960 0.017 0.000 0.257 116 G HA3 -0.239 3.731 3.960 0.017 0.000 0.257 116 G C 0.678 175.671 174.900 0.155 0.000 1.010 116 G CA 0.028 45.113 45.100 -0.025 0.000 0.736 116 G HN 0.580 nan 8.290 nan 0.000 0.513 117 R N -1.059 119.515 120.500 0.124 0.000 2.552 117 R HA 0.285 4.636 4.340 0.017 0.000 0.314 117 R C 1.190 177.628 176.300 0.230 0.000 1.041 117 R CA -0.415 55.798 56.100 0.187 0.000 1.076 117 R CB -0.121 30.283 30.300 0.174 0.000 1.290 117 R HN 0.542 nan 8.270 nan 0.000 0.563 118 M N 0.010 119.746 119.600 0.225 0.000 2.255 118 M HA -0.128 4.362 4.480 0.017 0.000 0.356 118 M C 0.700 177.146 176.300 0.244 0.000 1.338 118 M CA 0.766 56.209 55.300 0.240 0.000 0.962 118 M CB -0.080 32.639 32.600 0.197 0.000 1.877 118 M HN 0.489 nan 8.290 nan 0.000 0.463 119 c N 0.838 119.557 118.600 0.198 0.000 5.766 119 c HA -0.191 4.390 4.570 0.017 0.000 0.260 119 c C 0.605 174.745 174.090 0.083 0.000 1.803 119 c CA 0.594 56.999 56.329 0.126 0.000 1.580 119 c CB -2.619 39.958 42.510 0.112 0.000 2.585 119 c HN 0.982 nan 8.230 nan 0.000 0.541 120 D N 1.093 121.561 120.400 0.113 0.000 2.455 120 D HA 0.036 4.686 4.640 0.017 0.000 0.241 120 D C 1.107 177.410 176.300 0.004 0.000 1.138 120 D CA 0.508 54.555 54.000 0.078 0.000 0.877 120 D CB 0.582 41.474 40.800 0.153 0.000 1.187 120 D HN 0.578 nan 8.370 nan 0.000 0.451 121 E N 2.711 122.880 120.200 -0.051 0.000 2.160 121 E HA -0.222 4.138 4.350 0.017 0.000 0.195 121 E C 1.577 178.073 176.600 -0.174 0.000 0.991 121 E CA 1.023 57.354 56.400 -0.115 0.000 0.810 121 E CB 0.249 29.879 29.700 -0.117 0.000 0.742 121 E HN 0.460 nan 8.360 nan 0.000 0.466 122 K N -0.360 119.885 120.400 -0.259 0.000 2.313 122 K HA 0.009 4.339 4.320 0.017 0.000 0.197 122 K C 1.080 177.359 176.600 -0.535 0.000 1.061 122 K CA 0.246 56.255 56.287 -0.464 0.000 0.980 122 K CB 0.327 32.373 32.500 -0.756 0.000 0.888 122 K HN 0.072 nan 8.250 nan 0.000 0.502 123 Y N 0.215 120.428 120.300 -0.145 0.000 2.457 123 Y HA 0.214 4.776 4.550 0.020 0.000 0.263 123 Y C 0.854 176.799 175.900 0.076 0.000 1.164 123 Y CA -0.392 57.570 58.100 -0.231 0.000 1.274 123 Y CB 1.110 39.328 38.460 -0.403 0.000 1.097 123 Y HN -0.079 nan 8.280 nan 0.000 0.523 124 S N 1.871 117.686 115.700 0.193 0.000 4.120 124 S HA 0.377 4.857 4.470 0.017 0.000 0.196 124 S C -0.334 174.336 174.600 0.117 0.000 1.447 124 S CA -0.408 57.961 58.200 0.283 0.000 0.939 124 S CB -1.343 62.002 63.200 0.242 0.000 1.496 124 S HN 0.197 nan 8.310 nan 0.000 0.460 125 V N -0.274 119.769 119.914 0.215 0.000 3.188 125 V HA 1.051 5.182 4.120 0.017 0.000 0.305 125 V C -0.619 175.654 176.094 0.298 0.000 1.232 125 V CA -0.907 61.466 62.300 0.123 0.000 1.043 125 V CB 1.370 33.442 31.823 0.415 0.000 1.068 125 V HN 0.496 nan 8.190 nan 0.000 0.439 126 A N 1.243 124.213 122.820 0.250 0.000 2.587 126 A HA 0.984 5.315 4.320 0.017 0.000 0.293 126 A C -0.749 176.938 177.584 0.172 0.000 1.087 126 A CA -0.187 52.003 52.037 0.255 0.000 0.692 126 A CB 2.022 21.185 19.000 0.271 0.000 1.291 126 A HN 2.446 nan 8.150 nan 0.000 0.407 127 V N -0.926 119.080 119.914 0.154 0.000 2.540 127 V HA 0.899 5.029 4.120 0.017 0.000 0.302 127 V C -0.871 175.319 176.094 0.160 0.000 1.035 127 V CA -0.690 61.657 62.300 0.079 0.000 0.873 127 V CB 1.058 32.927 31.823 0.076 0.000 0.992 127 V HN 0.882 nan 8.190 nan 0.000 0.428 128 V N 3.990 124.006 119.914 0.170 0.000 2.686 128 V HA 0.501 4.632 4.120 0.017 0.000 0.306 128 V C -0.109 176.113 176.094 0.214 0.000 1.065 128 V CA -0.787 61.635 62.300 0.202 0.000 0.894 128 V CB 1.890 33.781 31.823 0.114 0.000 1.004 128 V HN 1.070 nan 8.190 nan 0.000 0.424 129 K N 2.261 122.830 120.400 0.281 0.000 2.276 129 K HA 0.251 4.581 4.320 0.017 0.000 0.283 129 K C -0.257 176.434 176.600 0.152 0.000 1.044 129 K CA -0.420 55.959 56.287 0.155 0.000 0.944 129 K CB 0.777 33.380 32.500 0.172 0.000 1.012 129 K HN 0.774 nan 8.250 nan 0.000 0.472 130 D N 3.298 123.723 120.400 0.042 0.000 2.545 130 D HA -0.006 4.644 4.640 0.017 0.000 0.227 130 D C 0.473 176.766 176.300 -0.012 0.000 1.150 130 D CA -0.094 53.905 54.000 -0.002 0.000 1.046 130 D CB -0.031 40.793 40.800 0.039 0.000 1.098 130 D HN 0.597 nan 8.370 nan 0.000 0.502 131 H N 0.029 119.097 119.070 -0.002 0.000 2.524 131 H HA 0.368 4.936 4.556 0.020 0.000 0.280 131 H C -0.212 175.113 175.328 -0.005 0.000 1.018 131 H CA -0.554 55.490 56.048 -0.007 0.000 1.165 131 H CB 0.243 30.005 29.762 -0.001 0.000 1.411 131 H HN 0.051 nan 8.280 nan 0.000 0.569 132 S N -0.463 115.061 115.700 -0.293 0.000 2.537 132 S HA 0.288 4.768 4.470 0.017 0.000 0.271 132 S C 0.849 175.390 174.600 -0.098 0.000 1.148 132 S CA -0.206 57.891 58.200 -0.172 0.000 0.868 132 S CB 1.006 64.061 63.200 -0.243 0.000 1.115 132 S HN 0.415 nan 8.310 nan 0.000 0.461 133 S N 2.495 118.170 115.700 -0.041 0.000 2.453 133 S HA 0.116 4.596 4.470 0.017 0.000 0.231 133 S C 0.387 174.984 174.600 -0.005 0.000 1.005 133 S CA 0.417 58.614 58.200 -0.006 0.000 0.949 133 S CB -0.488 62.709 63.200 -0.004 0.000 0.774 133 S HN 0.649 nan 8.310 nan 0.000 0.510 134 K N 1.709 122.097 120.400 -0.020 0.000 2.363 134 K HA 0.263 4.594 4.320 0.017 0.000 0.289 134 K C 0.750 177.343 176.600 -0.010 0.000 1.063 134 K CA -0.195 56.095 56.287 0.006 0.000 0.967 134 K CB 1.140 33.662 32.500 0.036 0.000 0.987 134 K HN -0.014 nan 8.250 nan 0.000 0.473 135 V N 3.835 123.755 119.914 0.010 0.000 2.324 135 V HA -0.293 3.837 4.120 0.017 0.000 0.250 135 V C 1.777 177.867 176.094 -0.005 0.000 1.060 135 V CA 1.830 64.124 62.300 -0.011 0.000 1.042 135 V CB -0.606 31.221 31.823 0.007 0.000 0.650 135 V HN 0.753 nan 8.190 nan 0.000 0.450 136 F N -0.057 119.859 119.950 -0.055 0.000 2.161 136 F HA -0.226 4.312 4.527 0.018 0.000 0.300 136 F C 2.365 178.133 175.800 -0.053 0.000 1.089 136 F CA 1.748 59.718 58.000 -0.050 0.000 1.282 136 F CB -0.181 38.794 39.000 -0.042 0.000 1.010 136 F HN 0.053 nan 8.300 nan 0.000 0.485 137 M N -0.428 119.109 119.600 -0.105 0.000 2.213 137 M HA -0.139 4.352 4.480 0.017 0.000 0.263 137 M C 2.160 178.305 176.300 -0.258 0.000 1.062 137 M CA 1.087 56.283 55.300 -0.174 0.000 1.105 137 M CB -1.348 31.220 32.600 -0.054 0.000 1.385 137 M HN 0.088 nan 8.290 nan 0.000 0.417 138 V N 0.087 119.827 119.914 -0.290 0.000 2.407 138 V HA -0.107 4.023 4.120 0.017 0.000 0.245 138 V C 2.688 178.676 176.094 -0.175 0.000 1.041 138 V CA 1.484 63.642 62.300 -0.236 0.000 1.040 138 V CB -1.287 30.407 31.823 -0.215 0.000 0.671 138 V HN 0.443 nan 8.190 nan 0.000 0.455 139 A N -0.337 122.341 122.820 -0.236 0.000 1.933 139 A HA -0.182 4.149 4.320 0.017 0.000 0.218 139 A C 2.429 179.827 177.584 -0.309 0.000 1.175 139 A CA 2.033 53.932 52.037 -0.230 0.000 0.628 139 A CB -0.719 18.159 19.000 -0.203 0.000 0.814 139 A HN 0.334 nan 8.150 nan 0.000 0.444 140 V N -0.309 119.273 119.914 -0.553 0.000 2.809 140 V HA -0.142 3.988 4.120 0.017 0.000 0.256 140 V C 2.440 178.409 176.094 -0.208 0.000 1.080 140 V CA 2.653 64.658 62.300 -0.492 0.000 1.102 140 V CB -0.717 30.636 31.823 -0.783 0.000 0.705 140 V HN 0.639 nan 8.190 nan 0.000 0.475 141 T N 0.197 114.675 114.554 -0.125 0.000 2.812 141 T HA -0.133 4.227 4.350 0.017 0.000 0.264 141 T C 1.812 176.535 174.700 0.039 0.000 1.042 141 T CA 2.008 64.102 62.100 -0.009 0.000 1.140 141 T CB -0.233 68.701 68.868 0.110 0.000 0.870 141 T HN 0.412 nan 8.240 nan 0.000 0.445 142 M N 0.996 120.601 119.600 0.008 0.000 2.149 142 M HA -0.111 4.380 4.480 0.017 0.000 0.261 142 M C 2.491 178.814 176.300 0.037 0.000 1.064 142 M CA 1.415 56.739 55.300 0.040 0.000 1.102 142 M CB -0.754 31.853 32.600 0.011 0.000 1.369 142 M HN 0.185 nan 8.290 nan 0.000 0.408 143 T N -1.586 112.957 114.554 -0.018 0.000 2.857 143 T HA -0.176 4.185 4.350 0.017 0.000 0.266 143 T C 1.593 176.303 174.700 0.016 0.000 1.048 143 T CA 1.552 63.639 62.100 -0.020 0.000 1.139 143 T CB -0.442 68.362 68.868 -0.106 0.000 0.874 143 T HN 0.515 nan 8.240 nan 0.000 0.455 144 H N 1.356 120.367 119.070 -0.098 0.000 2.321 144 H HA -0.062 4.502 4.556 0.014 0.000 0.300 144 H C 2.225 177.493 175.328 -0.101 0.000 1.087 144 H CA 1.588 57.567 56.048 -0.115 0.000 1.319 144 H CB 0.141 29.834 29.762 -0.114 0.000 1.379 144 H HN 0.129 nan 8.280 nan 0.000 0.501 145 E N 0.349 120.647 120.200 0.163 0.000 2.106 145 E HA -0.130 4.231 4.350 0.017 0.000 0.192 145 E C 2.368 178.999 176.600 0.050 0.000 0.984 145 E CA 0.668 57.163 56.400 0.157 0.000 0.806 145 E CB -0.507 29.308 29.700 0.192 0.000 0.750 145 E HN 0.433 nan 8.360 nan 0.000 0.458 146 L N 1.045 122.264 121.223 -0.007 0.000 2.042 146 L HA -0.059 4.292 4.340 0.017 0.000 0.210 146 L C 2.142 178.888 176.870 -0.208 0.000 1.076 146 L CA 2.259 56.995 54.840 -0.173 0.000 0.749 146 L CB -0.939 41.022 42.059 -0.163 0.000 0.893 146 L HN 0.142 nan 8.230 nan 0.000 0.432 147 G N -1.828 106.871 108.800 -0.167 0.000 2.421 147 G HA2 -0.290 3.681 3.960 0.017 0.000 0.216 147 G HA3 -0.290 3.681 3.960 0.017 0.000 0.216 147 G C 1.493 176.211 174.900 -0.304 0.000 1.171 147 G CA 0.867 45.821 45.100 -0.245 0.000 0.775 147 G HN 0.527 nan 8.290 nan 0.000 0.543 148 H N 0.259 119.157 119.070 -0.286 0.000 2.352 148 H HA -0.056 4.511 4.556 0.019 0.000 0.299 148 H C 2.411 177.564 175.328 -0.292 0.000 1.097 148 H CA 1.252 57.111 56.048 -0.315 0.000 1.311 148 H CB -0.370 29.207 29.762 -0.309 0.000 1.377 148 H HN 0.386 nan 8.280 nan 0.000 0.504 149 N N 0.581 119.221 118.700 -0.099 0.000 2.453 149 N HA -0.081 4.669 4.740 0.017 0.000 0.183 149 N C 0.996 176.301 175.510 -0.341 0.000 1.041 149 N CA 0.094 53.079 53.050 -0.109 0.000 0.900 149 N CB 0.110 38.611 38.487 0.023 0.000 0.961 149 N HN 0.253 nan 8.380 nan 0.000 0.443 150 L N 0.013 120.934 121.223 -0.504 0.000 2.653 150 L HA 0.193 4.544 4.340 0.017 0.000 0.232 150 L C 1.123 177.350 176.870 -1.072 0.000 1.169 150 L CA 0.093 54.371 54.840 -0.937 0.000 0.951 150 L CB 0.130 41.850 42.059 -0.565 0.000 1.181 150 L HN 0.176 nan 8.230 nan 0.000 0.460 151 G N -0.124 108.285 108.800 -0.652 0.000 2.143 151 G HA2 -0.290 3.680 3.960 0.017 0.000 0.249 151 G HA3 -0.290 3.680 3.960 0.017 0.000 0.249 151 G C 0.223 174.944 174.900 -0.298 0.000 0.981 151 G CA -0.149 44.750 45.100 -0.336 0.000 0.665 151 G HN 0.288 nan 8.290 nan 0.000 0.528 152 M N 0.779 120.175 119.600 -0.340 0.000 2.233 152 M HA 0.493 4.983 4.480 0.017 0.000 0.355 152 M C 0.335 176.322 176.300 -0.522 0.000 1.191 152 M CA -0.333 54.691 55.300 -0.459 0.000 1.101 152 M CB 0.996 33.436 32.600 -0.267 0.000 1.592 152 M HN 0.066 nan 8.290 nan 0.000 0.461 153 E N 0.674 120.323 120.200 -0.918 0.000 2.284 153 E HA 0.366 4.727 4.350 0.017 0.000 0.255 153 E C -0.749 175.797 176.600 -0.091 0.000 1.052 153 E CA -0.568 55.568 56.400 -0.441 0.000 0.904 153 E CB 0.583 30.006 29.700 -0.461 0.000 1.217 153 E HN 0.598 nan 8.360 nan 0.000 0.438 154 H N 0.377 119.462 119.070 0.024 0.000 2.771 154 H HA 0.042 4.607 4.556 0.016 0.000 0.364 154 H C -0.254 175.157 175.328 0.139 0.000 1.133 154 H CA -0.547 55.544 56.048 0.073 0.000 1.423 154 H CB 0.578 30.409 29.762 0.115 0.000 1.425 154 H HN 0.162 nan 8.280 nan 0.000 0.606 155 D N 1.472 122.024 120.400 0.254 0.000 2.449 155 D HA -0.059 4.592 4.640 0.017 0.000 0.236 155 D C 0.001 176.401 176.300 0.167 0.000 1.149 155 D CA 0.789 54.904 54.000 0.191 0.000 0.878 155 D CB 0.562 41.437 40.800 0.124 0.000 1.198 155 D HN 0.519 nan 8.370 nan 0.000 0.446 156 D N 1.235 121.717 120.400 0.136 0.000 2.757 156 D HA 0.050 4.700 4.640 0.017 0.000 0.249 156 D C 0.534 176.875 176.300 0.069 0.000 1.168 156 D CA -0.559 53.504 54.000 0.105 0.000 0.870 156 D CB 1.129 41.997 40.800 0.112 0.000 1.411 156 D HN -0.072 nan 8.370 nan 0.000 0.525 157 K N 2.093 122.526 120.400 0.056 0.000 2.211 157 K HA -0.099 4.232 4.320 0.017 0.000 0.204 157 K C 0.961 177.580 176.600 0.032 0.000 1.047 157 K CA 0.979 57.290 56.287 0.040 0.000 0.935 157 K CB 0.112 32.632 32.500 0.034 0.000 0.728 157 K HN 0.548 nan 8.250 nan 0.000 0.452 158 D N 0.591 121.011 120.400 0.033 0.000 2.224 158 D HA -0.089 4.561 4.640 0.017 0.000 0.205 158 D C 1.564 177.874 176.300 0.016 0.000 0.965 158 D CA 0.944 54.958 54.000 0.023 0.000 0.852 158 D CB 0.217 41.032 40.800 0.024 0.000 0.947 158 D HN 0.286 nan 8.370 nan 0.000 0.494 159 K N -0.426 119.985 120.400 0.018 0.000 2.211 159 K HA 0.067 4.397 4.320 0.017 0.000 0.201 159 K C 0.895 177.495 176.600 0.000 0.000 1.052 159 K CA 0.377 56.663 56.287 -0.001 0.000 0.973 159 K CB 0.623 33.111 32.500 -0.019 0.000 0.766 159 K HN 0.221 nan 8.250 nan 0.000 0.466 160 c N -1.264 117.347 118.600 0.019 0.000 3.239 160 c HA 0.466 5.047 4.570 0.017 0.000 0.329 160 c C 0.175 174.284 174.090 0.031 0.000 1.252 160 c CA -1.162 55.181 56.329 0.024 0.000 1.323 160 c CB 1.845 44.374 42.510 0.031 0.000 1.663 160 c HN -0.008 nan 8.230 nan 0.000 0.487 161 K N 0.062 120.479 120.400 0.028 0.000 2.393 161 K HA 0.117 4.447 4.320 0.017 0.000 0.193 161 K C 0.753 177.370 176.600 0.029 0.000 1.026 161 K CA 0.162 56.465 56.287 0.026 0.000 1.064 161 K CB -0.413 32.099 32.500 0.020 0.000 0.833 161 K HN 0.816 nan 8.250 nan 0.000 0.521 162 C N 2.538 121.859 119.300 0.036 0.000 2.596 162 C HA 0.027 4.498 4.460 0.017 0.000 0.414 162 C C 1.565 176.573 174.990 0.031 0.000 1.396 162 C CA -0.022 59.017 59.018 0.035 0.000 1.698 162 C CB -0.347 27.420 27.740 0.045 0.000 2.572 162 C HN 0.443 nan 8.230 nan 0.000 0.604 163 D N 1.143 121.556 120.400 0.022 0.000 2.355 163 D HA 0.022 4.672 4.640 0.017 0.000 0.206 163 D C 1.494 177.801 176.300 0.012 0.000 1.010 163 D CA 1.211 55.221 54.000 0.017 0.000 0.875 163 D CB 0.403 41.211 40.800 0.012 0.000 0.966 163 D HN 0.830 nan 8.370 nan 0.000 0.512 164 T N -1.656 112.906 114.554 0.013 0.000 3.339 164 T HA 0.259 4.620 4.350 0.017 0.000 0.292 164 T C 0.600 175.306 174.700 0.010 0.000 1.012 164 T CA -0.524 61.581 62.100 0.010 0.000 0.937 164 T CB -0.820 68.055 68.868 0.011 0.000 1.164 164 T HN -0.134 nan 8.240 nan 0.000 0.509 165 C N 0.866 120.174 119.300 0.012 0.000 2.639 165 C HA 0.419 4.890 4.460 0.017 0.000 0.360 165 C C 2.398 177.372 174.990 -0.026 0.000 1.351 165 C CA -0.617 58.399 59.018 -0.002 0.000 2.408 165 C CB -0.434 27.326 27.740 0.033 0.000 2.517 165 C HN 0.626 nan 8.230 nan 0.000 0.696 166 I N 1.209 121.705 120.570 -0.124 0.000 2.185 166 I HA -0.227 3.954 4.170 0.017 0.000 0.246 166 I C 1.777 177.915 176.117 0.034 0.000 1.088 166 I CA 1.687 62.886 61.300 -0.169 0.000 1.347 166 I CB -0.240 37.391 38.000 -0.614 0.000 1.041 166 I HN 0.600 nan 8.210 nan 0.000 0.415 167 M N 0.423 120.047 119.600 0.039 0.000 2.571 167 M HA 0.139 4.629 4.480 0.017 0.000 0.235 167 M C 0.852 177.199 176.300 0.078 0.000 1.216 167 M CA 0.030 55.345 55.300 0.024 0.000 0.979 167 M CB -1.199 31.386 32.600 -0.025 0.000 1.616 167 M HN 0.053 nan 8.290 nan 0.000 0.469 168 S N 0.890 116.617 115.700 0.046 0.000 2.563 168 S HA 0.262 4.742 4.470 0.017 0.000 0.284 168 S C 1.526 176.013 174.600 -0.189 0.000 1.331 168 S CA 0.414 58.596 58.200 -0.029 0.000 1.047 168 S CB 0.831 64.013 63.200 -0.030 0.000 0.859 168 S HN 0.540 nan 8.310 nan 0.000 0.514 169 A N 4.315 126.976 122.820 -0.264 0.000 2.024 169 A HA 0.180 4.510 4.320 0.017 0.000 0.220 169 A C 0.616 177.982 177.584 -0.364 0.000 1.164 169 A CA 1.235 52.950 52.037 -0.537 0.000 0.643 169 A CB -0.299 18.617 19.000 -0.139 0.000 0.806 169 A HN 0.777 nan 8.150 nan 0.000 0.451 170 V N -0.527 119.263 119.914 -0.207 0.000 2.841 170 V HA 0.366 4.496 4.120 0.017 0.000 0.310 170 V C -0.022 175.988 176.094 -0.141 0.000 1.090 170 V CA -0.798 61.406 62.300 -0.160 0.000 0.930 170 V CB 1.809 33.579 31.823 -0.089 0.000 1.014 170 V HN 0.416 nan 8.190 nan 0.000 0.425 171 I N 3.290 123.766 120.570 -0.156 0.000 2.882 171 I HA 0.496 4.676 4.170 0.017 0.000 0.286 171 I C 0.526 176.612 176.117 -0.051 0.000 1.139 171 I CA 0.782 62.016 61.300 -0.109 0.000 1.379 171 I CB 1.382 39.308 38.000 -0.123 0.000 1.410 171 I HN 1.003 nan 8.210 nan 0.000 0.594 172 S N 2.693 118.385 115.700 -0.013 0.000 2.638 172 S HA 0.344 4.825 4.470 0.017 0.000 0.274 172 S C -0.014 174.606 174.600 0.033 0.000 1.157 172 S CA -0.717 57.486 58.200 0.005 0.000 0.826 172 S CB 1.505 64.705 63.200 0.001 0.000 1.139 172 S HN 0.658 nan 8.310 nan 0.000 0.474 173 D N 0.804 121.222 120.400 0.030 0.000 2.221 173 D HA 0.014 4.664 4.640 0.017 0.000 0.204 173 D C 0.931 177.256 176.300 0.040 0.000 0.982 173 D CA 1.081 55.105 54.000 0.039 0.000 0.857 173 D CB 0.062 40.876 40.800 0.023 0.000 0.934 173 D HN 0.329 nan 8.370 nan 0.000 0.475 174 K N 0.702 121.119 120.400 0.028 0.000 2.520 174 K HA 0.099 4.429 4.320 0.017 0.000 0.205 174 K C 0.161 176.781 176.600 0.035 0.000 1.035 174 K CA -0.206 56.092 56.287 0.018 0.000 1.188 174 K CB -0.002 32.501 32.500 0.005 0.000 0.894 174 K HN 0.149 nan 8.250 nan 0.000 0.497 175 Q N 1.452 121.298 119.800 0.078 0.000 2.308 175 Q HA -0.062 4.288 4.340 0.017 0.000 0.313 175 Q C -0.079 176.008 176.000 0.146 0.000 1.075 175 Q CA 0.459 56.333 55.803 0.120 0.000 0.995 175 Q CB 0.470 29.315 28.738 0.178 0.000 1.107 175 Q HN 0.128 nan 8.270 nan 0.000 0.380 176 S N 2.619 118.372 115.700 0.089 0.000 2.632 176 S HA 0.274 4.755 4.470 0.017 0.000 0.271 176 S C 0.420 175.098 174.600 0.130 0.000 1.260 176 S CA -0.344 57.889 58.200 0.053 0.000 1.010 176 S CB 0.531 63.739 63.200 0.012 0.000 0.965 176 S HN 0.737 nan 8.310 nan 0.000 0.534 177 K N 2.860 123.313 120.400 0.089 0.000 2.417 177 K HA 0.285 4.615 4.320 0.017 0.000 0.196 177 K C -0.184 176.383 176.600 -0.055 0.000 1.023 177 K CA 0.024 56.387 56.287 0.126 0.000 1.122 177 K CB -0.266 32.302 32.500 0.113 0.000 0.850 177 K HN 0.445 nan 8.250 nan 0.000 0.521 178 L N 1.422 122.605 121.223 -0.068 0.000 2.334 178 L HA 0.423 4.773 4.340 0.017 0.000 0.275 178 L C -0.407 176.387 176.870 -0.126 0.000 1.036 178 L CA -1.265 53.537 54.840 -0.064 0.000 0.807 178 L CB 0.737 42.806 42.059 0.015 0.000 1.231 178 L HN -0.074 nan 8.230 nan 0.000 0.438 179 F N 0.457 120.420 119.950 0.020 0.000 2.396 179 F HA 0.215 4.751 4.527 0.015 0.000 0.343 179 F C 1.066 176.886 175.800 0.034 0.000 1.104 179 F CA -0.207 57.799 58.000 0.010 0.000 1.161 179 F CB 1.495 40.485 39.000 -0.016 0.000 1.146 179 F HN 0.513 nan 8.300 nan 0.000 0.522 180 S N 0.872 116.718 115.700 0.242 0.000 2.617 180 S HA 0.026 4.507 4.470 0.017 0.000 0.259 180 S C 0.930 175.622 174.600 0.152 0.000 1.301 180 S CA -0.283 58.010 58.200 0.156 0.000 0.984 180 S CB 0.715 63.991 63.200 0.127 0.000 0.954 180 S HN 0.728 nan 8.310 nan 0.000 0.572 181 D N -0.354 120.106 120.400 0.100 0.000 2.219 181 D HA -0.058 4.593 4.640 0.017 0.000 0.205 181 D C 1.709 178.038 176.300 0.048 0.000 0.970 181 D CA 1.140 55.187 54.000 0.077 0.000 0.851 181 D CB -0.418 40.408 40.800 0.043 0.000 0.943 181 D HN 0.572 nan 8.370 nan 0.000 0.488 182 c N -0.370 118.254 118.600 0.040 0.000 2.413 182 c HA -0.092 4.488 4.570 0.017 0.000 0.276 182 c C 2.911 177.017 174.090 0.027 0.000 1.236 182 c CA 1.142 57.453 56.329 -0.030 0.000 1.735 182 c CB -1.105 41.446 42.510 0.069 0.000 2.031 182 c HN 0.357 nan 8.230 nan 0.000 0.474 183 S N 0.369 116.174 115.700 0.174 0.000 2.368 183 S HA -0.153 4.327 4.470 0.017 0.000 0.224 183 S C 1.847 176.512 174.600 0.108 0.000 1.029 183 S CA 1.264 59.590 58.200 0.209 0.000 0.988 183 S CB -0.239 63.097 63.200 0.226 0.000 0.838 183 S HN 0.646 nan 8.310 nan 0.000 0.462 184 K N 0.940 121.414 120.400 0.124 0.000 2.097 184 K HA -0.095 4.235 4.320 0.017 0.000 0.206 184 K C 1.581 178.364 176.600 0.305 0.000 1.049 184 K CA 1.424 57.858 56.287 0.246 0.000 0.933 184 K CB -0.211 32.496 32.500 0.345 0.000 0.717 184 K HN 0.211 nan 8.250 nan 0.000 0.442 185 D N 0.153 120.631 120.400 0.131 0.000 2.117 185 D HA -0.133 4.517 4.640 0.017 0.000 0.198 185 D C 1.756 178.086 176.300 0.050 0.000 0.982 185 D CA 1.208 55.234 54.000 0.043 0.000 0.828 185 D CB -0.310 40.427 40.800 -0.106 0.000 0.967 185 D HN 0.269 nan 8.370 nan 0.000 0.464 186 Y N -0.697 119.657 120.300 0.089 0.000 2.224 186 Y HA -0.265 4.295 4.550 0.017 0.000 0.289 186 Y C 2.294 178.259 175.900 0.109 0.000 1.146 186 Y CA 0.813 58.956 58.100 0.072 0.000 1.182 186 Y CB -0.179 38.296 38.460 0.024 0.000 0.983 186 Y HN 0.013 nan 8.280 nan 0.000 0.524 187 Y N 1.166 121.515 120.300 0.081 0.000 2.200 187 Y HA -0.284 4.275 4.550 0.016 0.000 0.290 187 Y C 2.507 178.460 175.900 0.088 0.000 1.137 187 Y CA 1.723 59.789 58.100 -0.057 0.000 1.163 187 Y CB -0.626 37.577 38.460 -0.428 0.000 0.988 187 Y HN 0.133 nan 8.280 nan 0.000 0.518 188 Q N -0.101 119.786 119.800 0.144 0.000 2.061 188 Q HA -0.149 4.201 4.340 0.017 0.000 0.204 188 Q C 2.116 178.145 176.000 0.047 0.000 0.984 188 Q CA 2.779 58.674 55.803 0.153 0.000 0.846 188 Q CB -0.805 28.072 28.738 0.232 0.000 0.902 188 Q HN 0.441 nan 8.270 nan 0.000 0.421 189 T N 0.347 114.960 114.554 0.099 0.000 2.720 189 T HA -0.138 4.222 4.350 0.017 0.000 0.268 189 T C 1.293 176.050 174.700 0.095 0.000 1.037 189 T CA 1.307 63.464 62.100 0.095 0.000 1.144 189 T CB -0.534 68.422 68.868 0.147 0.000 0.864 189 T HN 0.372 nan 8.240 nan 0.000 0.444 190 F N 1.581 121.513 119.950 -0.030 0.000 2.102 190 F HA 0.016 4.553 4.527 0.017 0.000 0.298 190 F C 1.919 177.645 175.800 -0.123 0.000 1.105 190 F CA 1.055 59.022 58.000 -0.055 0.000 1.239 190 F CB -0.440 38.548 39.000 -0.020 0.000 0.991 190 F HN 0.052 nan 8.300 nan 0.000 0.474 191 L N -0.789 120.300 121.223 -0.223 0.000 2.141 191 L HA -0.205 4.146 4.340 0.017 0.000 0.209 191 L C 2.237 178.978 176.870 -0.215 0.000 1.094 191 L CA 1.661 56.320 54.840 -0.303 0.000 0.763 191 L CB -1.035 40.830 42.059 -0.324 0.000 0.908 191 L HN 0.160 nan 8.230 nan 0.000 0.437 192 T N -0.773 113.697 114.554 -0.140 0.000 2.851 192 T HA -0.048 4.312 4.350 0.017 0.000 0.262 192 T C 1.622 176.255 174.700 -0.111 0.000 1.043 192 T CA 1.105 63.146 62.100 -0.098 0.000 1.140 192 T CB -0.052 68.786 68.868 -0.051 0.000 0.872 192 T HN 0.285 nan 8.240 nan 0.000 0.446 193 N N 0.767 119.394 118.700 -0.122 0.000 2.402 193 N HA 0.028 4.778 4.740 0.017 0.000 0.174 193 N C 1.498 176.902 175.510 -0.176 0.000 1.027 193 N CA 0.660 53.643 53.050 -0.112 0.000 0.891 193 N CB 0.033 38.489 38.487 -0.052 0.000 1.016 193 N HN 0.330 nan 8.380 nan 0.000 0.439 194 D N 0.415 120.611 120.400 -0.341 0.000 2.725 194 D HA -0.037 4.613 4.640 0.017 0.000 0.269 194 D C -0.166 175.875 176.300 -0.432 0.000 1.018 194 D CA 0.217 53.957 54.000 -0.434 0.000 0.956 194 D CB -0.051 40.301 40.800 -0.747 0.000 1.141 194 D HN -0.094 nan 8.370 nan 0.000 0.478 195 N N 1.392 119.752 118.700 -0.567 0.000 2.669 195 N HA -0.119 4.632 4.740 0.017 0.000 0.266 195 N C -2.471 172.907 175.510 -0.220 0.000 1.024 195 N CA 0.200 53.044 53.050 -0.342 0.000 0.766 195 N CB -0.557 37.808 38.487 -0.203 0.000 0.898 195 N HN 0.207 nan 8.380 nan 0.000 0.548 196 P HA -0.024 nan 4.420 nan 0.000 0.265 196 P C 0.499 177.797 177.300 -0.003 0.000 1.193 196 P CA 0.084 63.149 63.100 -0.059 0.000 0.765 196 P CB 0.957 32.684 31.700 0.045 0.000 0.823 197 Q N 3.112 122.913 119.800 0.003 0.000 2.224 197 Q HA -0.136 4.214 4.340 0.017 0.000 0.203 197 Q C 1.945 177.970 176.000 0.043 0.000 0.970 197 Q CA 1.897 57.710 55.803 0.017 0.000 0.865 197 Q CB -1.153 27.588 28.738 0.005 0.000 0.922 197 Q HN 0.656 nan 8.270 nan 0.000 0.445 198 c N -0.189 118.443 118.600 0.053 0.000 2.419 198 c HA -0.009 4.572 4.570 0.017 0.000 0.281 198 c C 2.137 176.287 174.090 0.101 0.000 1.336 198 c CA 0.347 56.714 56.329 0.063 0.000 1.770 198 c CB -1.474 41.070 42.510 0.056 0.000 1.929 198 c HN 0.682 nan 8.230 nan 0.000 0.509 199 I N -1.628 119.020 120.570 0.129 0.000 3.684 199 I HA 0.264 4.444 4.170 0.017 0.000 0.304 199 I C 1.783 178.035 176.117 0.226 0.000 1.278 199 I CA 0.481 61.890 61.300 0.181 0.000 1.272 199 I CB -0.388 37.719 38.000 0.180 0.000 1.029 199 I HN 0.227 nan 8.210 nan 0.000 0.458 200 L N 0.769 122.095 121.223 0.172 0.000 2.446 200 L HA 0.202 4.553 4.340 0.017 0.000 0.219 200 L C 0.409 177.405 176.870 0.210 0.000 1.116 200 L CA 0.274 55.228 54.840 0.189 0.000 0.844 200 L CB -0.193 41.925 42.059 0.099 0.000 0.970 200 L HN 0.288 nan 8.230 nan 0.000 0.457 201 N N 1.538 120.309 118.700 0.119 0.000 2.406 201 N HA 0.283 5.033 4.740 0.017 0.000 0.251 201 N C -0.007 175.364 175.510 -0.231 0.000 1.069 201 N CA 0.026 53.063 53.050 -0.022 0.000 0.947 201 N CB 1.216 39.694 38.487 -0.015 0.000 1.111 201 N HN 0.016 nan 8.380 nan 0.000 0.497 202 A N 3.802 126.267 122.820 -0.591 0.000 2.386 202 A HA 0.448 4.778 4.320 0.017 0.000 0.248 202 A C -1.564 175.774 177.584 -0.411 0.000 1.082 202 A CA -0.746 50.654 52.037 -1.062 0.000 0.789 202 A CB -0.355 17.993 19.000 -1.087 0.000 1.025 202 A HN 0.440 nan 8.150 nan 0.000 0.490 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.032 63.100 -0.114 0.000 0.800 203 P CB 0.000 31.672 31.700 -0.047 0.000 0.726