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 1ndg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 nan 40.800 nan 0.000 0.688 2 I N 0.988 121.535 120.570 -0.038 0.000 2.556 2 I HA 0.390 4.560 4.170 -0.000 0.000 0.284 2 I C 0.251 176.348 176.117 -0.033 0.000 1.114 2 I CA -0.552 60.731 61.300 -0.029 0.000 1.418 2 I CB 1.427 39.407 38.000 -0.035 0.000 1.394 2 I HN 0.398 nan 8.210 nan 0.000 0.552 3 V N 7.847 127.752 119.914 -0.016 0.000 2.394 3 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 3 V C 0.100 176.192 176.094 -0.003 0.000 1.031 3 V CA -0.585 61.711 62.300 -0.007 0.000 0.881 3 V CB 1.462 33.288 31.823 0.004 0.000 0.982 3 V HN 0.452 nan 8.190 nan 0.000 0.451 4 L N 4.456 125.677 121.223 -0.003 0.000 2.296 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.286 4 L C 0.054 176.942 176.870 0.030 0.000 1.023 4 L CA -0.147 54.691 54.840 -0.004 0.000 0.812 4 L CB 1.795 43.824 42.059 -0.049 0.000 1.223 4 L HN 0.584 nan 8.230 nan 0.000 0.421 5 T N 2.824 117.403 114.554 0.042 0.000 2.770 5 T HA 0.380 4.729 4.350 -0.000 0.000 0.283 5 T C -0.339 174.405 174.700 0.074 0.000 0.988 5 T CA -0.571 61.562 62.100 0.055 0.000 0.957 5 T CB 1.413 70.309 68.868 0.048 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.443 6 Q N 1.804 121.654 119.800 0.084 0.000 2.266 6 Q HA 0.732 5.072 4.340 -0.000 0.000 0.261 6 Q C -0.460 175.593 176.000 0.089 0.000 0.985 6 Q CA -0.845 55.026 55.803 0.113 0.000 0.873 6 Q CB 1.848 30.664 28.738 0.131 0.000 1.306 6 Q HN 0.815 nan 8.270 nan 0.000 0.447 7 S N 0.702 116.461 115.700 0.099 0.000 2.537 7 S HA 0.653 5.123 4.470 -0.000 0.000 0.271 7 S C -2.926 171.709 174.600 0.058 0.000 1.148 7 S CA -1.392 56.845 58.200 0.063 0.000 0.868 7 S CB 1.693 64.923 63.200 0.050 0.000 1.115 7 S HN 0.249 nan 8.310 nan 0.000 0.461 8 P HA 0.472 nan 4.420 nan 0.000 0.277 8 P C 0.756 178.068 177.300 0.020 0.000 1.276 8 P CA -0.370 62.742 63.100 0.020 0.000 0.788 8 P CB 0.330 32.036 31.700 0.010 0.000 1.114 9 A N -0.534 122.290 122.820 0.006 0.000 1.929 9 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 9 A C 0.738 178.318 177.584 -0.006 0.000 1.176 9 A CA 1.696 53.731 52.037 -0.003 0.000 0.628 9 A CB -0.880 18.109 19.000 -0.017 0.000 0.816 9 A HN 0.562 nan 8.150 nan 0.000 0.444 10 T N -0.764 113.788 114.554 -0.004 0.000 2.912 10 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 10 T C -1.221 173.494 174.700 0.024 0.000 1.052 10 T CA -0.282 61.824 62.100 0.010 0.000 0.996 10 T CB 1.711 70.570 68.868 -0.014 0.000 1.070 10 T HN 0.195 nan 8.240 nan 0.000 0.465 11 L N 2.169 123.423 121.223 0.052 0.000 2.404 11 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 11 L C -0.572 176.367 176.870 0.114 0.000 0.980 11 L CA -0.435 54.437 54.840 0.054 0.000 0.836 11 L CB 1.642 43.710 42.059 0.014 0.000 1.238 11 L HN 0.617 nan 8.230 nan 0.000 0.408 12 S N 3.509 119.284 115.700 0.124 0.000 2.480 12 S HA 0.717 5.187 4.470 -0.000 0.000 0.286 12 S C -0.550 174.155 174.600 0.174 0.000 1.180 12 S CA -0.593 57.723 58.200 0.194 0.000 1.075 12 S CB 1.594 64.922 63.200 0.212 0.000 0.996 12 S HN 0.469 nan 8.310 nan 0.000 0.487 13 V N 0.619 120.678 119.914 0.242 0.000 3.087 13 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 13 V C -0.491 175.741 176.094 0.230 0.000 1.187 13 V CA -0.792 61.624 62.300 0.193 0.000 0.999 13 V CB 1.733 33.637 31.823 0.134 0.000 1.049 13 V HN 0.623 nan 8.190 nan 0.000 0.431 14 T N 4.848 119.483 114.554 0.136 0.000 2.771 14 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 14 T C -2.609 172.174 174.700 0.138 0.000 0.954 14 T CA -0.813 61.352 62.100 0.108 0.000 1.045 14 T CB 1.188 70.083 68.868 0.046 0.000 0.917 14 T HN 0.754 nan 8.240 nan 0.000 0.484 15 P HA 0.161 nan 4.420 nan 0.000 0.264 15 P C 1.069 178.405 177.300 0.059 0.000 1.179 15 P CA 1.090 64.290 63.100 0.166 0.000 0.763 15 P CB 0.306 32.115 31.700 0.182 0.000 0.806 16 G N 1.688 110.496 108.800 0.013 0.000 2.284 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 16 G C -0.053 174.828 174.900 -0.032 0.000 1.009 16 G CA -0.264 44.828 45.100 -0.013 0.000 0.625 16 G HN 0.527 nan 8.290 nan 0.000 0.501 17 D N 1.138 121.524 120.400 -0.024 0.000 2.329 17 D HA 0.645 5.285 4.640 -0.000 0.000 0.246 17 D C 0.393 176.646 176.300 -0.078 0.000 1.111 17 D CA 0.268 54.245 54.000 -0.038 0.000 0.941 17 D CB 1.356 42.147 40.800 -0.016 0.000 1.169 17 D HN 0.180 nan 8.370 nan 0.000 0.441 18 S N -0.095 115.555 115.700 -0.083 0.000 2.617 18 S HA 0.652 5.121 4.470 -0.000 0.000 0.283 18 S C -0.565 173.967 174.600 -0.114 0.000 1.189 18 S CA -0.712 57.418 58.200 -0.117 0.000 1.036 18 S CB 1.685 64.823 63.200 -0.103 0.000 1.014 18 S HN 0.251 nan 8.310 nan 0.000 0.522 19 V N 1.442 121.264 119.914 -0.154 0.000 3.114 19 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 19 V C -1.318 174.674 176.094 -0.172 0.000 1.168 19 V CA -0.391 61.822 62.300 -0.146 0.000 1.015 19 V CB 2.622 34.348 31.823 -0.162 0.000 1.050 19 V HN 0.850 nan 8.190 nan 0.000 0.433 20 S N 4.558 120.171 115.700 -0.144 0.000 2.557 20 S HA 0.726 5.196 4.470 -0.000 0.000 0.291 20 S C -1.098 173.419 174.600 -0.139 0.000 1.116 20 S CA -0.498 57.612 58.200 -0.151 0.000 0.992 20 S CB 1.391 64.533 63.200 -0.096 0.000 1.028 20 S HN 0.623 nan 8.310 nan 0.000 0.484 21 L N 2.167 123.273 121.223 -0.195 0.000 2.329 21 L HA 0.667 5.007 4.340 -0.000 0.000 0.279 21 L C 0.212 177.109 176.870 0.045 0.000 1.014 21 L CA -0.635 54.140 54.840 -0.109 0.000 0.814 21 L CB 1.879 43.817 42.059 -0.203 0.000 1.257 21 L HN 0.590 nan 8.230 nan 0.000 0.424 22 S N 1.586 117.385 115.700 0.166 0.000 2.509 22 S HA 0.568 5.038 4.470 -0.000 0.000 0.297 22 S C -0.924 173.892 174.600 0.359 0.000 1.118 22 S CA -0.477 57.878 58.200 0.257 0.000 1.074 22 S CB 1.466 64.749 63.200 0.139 0.000 1.038 22 S HN 0.743 nan 8.310 nan 0.000 0.498 23 c N 5.827 124.657 118.600 0.382 0.000 2.446 23 c HA 0.686 5.256 4.570 -0.000 0.000 0.329 23 c C -0.845 173.380 174.090 0.225 0.000 1.166 23 c CA -0.556 55.909 56.329 0.226 0.000 1.341 23 c CB 0.099 42.602 42.510 -0.012 0.000 1.970 23 c HN 1.058 nan 8.230 nan 0.000 0.452 24 R N 3.872 124.459 120.500 0.146 0.000 2.562 24 R HA 0.755 5.095 4.340 -0.000 0.000 0.298 24 R C -0.406 175.956 176.300 0.104 0.000 0.961 24 R CA -0.280 55.904 56.100 0.139 0.000 0.881 24 R CB 1.996 32.349 30.300 0.088 0.000 1.159 24 R HN 0.834 nan 8.270 nan 0.000 0.450 25 A N 0.940 123.838 122.820 0.130 0.000 2.312 25 A HA 0.278 4.598 4.320 -0.000 0.000 0.326 25 A C 0.979 178.597 177.584 0.057 0.000 1.172 25 A CA -0.617 51.466 52.037 0.078 0.000 0.821 25 A CB 1.062 20.122 19.000 0.101 0.000 1.166 25 A HN 0.873 nan 8.150 nan 0.000 0.493 26 S N 1.047 116.766 115.700 0.032 0.000 2.507 26 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 26 S C 0.573 175.189 174.600 0.026 0.000 0.988 26 S CA 0.885 59.100 58.200 0.025 0.000 0.944 26 S CB -0.225 62.983 63.200 0.014 0.000 0.762 26 S HN 0.741 nan 8.310 nan 0.000 0.526 27 Q N 0.159 119.979 119.800 0.033 0.000 2.462 27 Q HA 0.468 4.807 4.340 -0.000 0.000 0.285 27 Q C -1.255 174.777 176.000 0.054 0.000 1.035 27 Q CA -0.603 55.221 55.803 0.035 0.000 0.799 27 Q CB 2.041 30.794 28.738 0.026 0.000 1.452 27 Q HN 0.195 nan 8.270 nan 0.000 0.404 28 S N 1.032 116.764 115.700 0.053 0.000 2.537 28 S HA 0.199 4.669 4.470 -0.000 0.000 0.286 28 S C 0.488 175.138 174.600 0.083 0.000 1.299 28 S CA -0.069 58.174 58.200 0.073 0.000 1.067 28 S CB -0.023 63.208 63.200 0.051 0.000 0.864 28 S HN 0.547 nan 8.310 nan 0.000 0.494 29 I N 1.236 121.884 120.570 0.130 0.000 3.817 29 I HA 0.485 4.655 4.170 -0.000 0.000 0.325 29 I C 0.792 176.981 176.117 0.121 0.000 1.550 29 I CA 0.091 61.443 61.300 0.086 0.000 1.100 29 I CB -0.666 37.332 38.000 -0.004 0.000 1.216 29 I HN 0.777 nan 8.210 nan 0.000 0.481 30 S N 4.348 120.143 115.700 0.159 0.000 4.151 30 S HA -0.370 4.100 4.470 -0.000 0.000 0.603 30 S C 1.095 175.852 174.600 0.261 0.000 1.878 30 S CA 2.048 60.341 58.200 0.155 0.000 4.246 30 S CB -1.744 nan 63.200 nan 0.000 0.211 30 S HN 0.839 nan 8.310 nan 0.000 0.469 31 N N 1.765 120.583 118.700 0.197 0.000 2.170 31 N HA 0.179 4.919 4.740 -0.000 0.000 0.222 31 N C -0.357 175.205 175.510 0.086 0.000 1.218 31 N CA 0.595 53.787 53.050 0.237 0.000 0.889 31 N CB -0.737 37.869 38.487 0.198 0.000 1.083 31 N HN 0.687 nan 8.380 nan 0.000 0.520 32 N N 1.235 119.927 118.700 -0.014 0.000 3.243 32 N HA 0.092 4.832 4.740 -0.000 0.000 0.310 32 N C -0.969 174.106 175.510 -0.724 0.000 1.313 32 N CA -0.016 52.920 53.050 -0.189 0.000 1.204 32 N CB 0.288 38.763 38.487 -0.020 0.000 1.483 32 N HN 0.215 nan 8.380 nan 0.000 0.553 33 L N 1.666 122.290 121.223 -0.998 0.000 2.381 33 L HA 0.417 4.757 4.340 -0.000 0.000 0.274 33 L C -1.115 175.053 176.870 -1.170 0.000 0.988 33 L CA -0.592 53.523 54.840 -1.208 0.000 0.824 33 L CB 1.020 42.096 42.059 -1.639 0.000 1.263 33 L HN 0.370 nan 8.230 nan 0.000 0.410 34 H N 3.059 121.784 119.070 -0.575 0.000 2.569 34 H HA 0.335 4.891 4.556 -0.000 0.000 0.357 34 H C -1.477 173.592 175.328 -0.432 0.000 1.153 34 H CA -0.421 55.360 56.048 -0.445 0.000 1.193 34 H CB 1.393 30.891 29.762 -0.441 0.000 1.602 34 H HN 0.582 nan 8.280 nan 0.000 0.523 35 W N 1.679 122.918 121.300 -0.102 0.000 2.529 35 W HA 0.382 5.041 4.660 -0.000 0.000 0.321 35 W C -0.801 175.640 176.519 -0.129 0.000 1.047 35 W CA -0.511 56.828 57.345 -0.009 0.000 1.216 35 W CB 0.954 30.436 29.460 0.038 0.000 1.357 35 W HN 0.420 nan 8.180 nan 0.000 0.489 36 Y N 1.570 122.102 120.300 0.387 0.000 2.485 36 Y HA 0.351 4.901 4.550 -0.000 0.000 0.345 36 Y C 0.068 176.072 175.900 0.172 0.000 0.998 36 Y CA -1.185 57.059 58.100 0.239 0.000 1.059 36 Y CB 2.191 40.798 38.460 0.245 0.000 1.234 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.661 122.541 119.800 0.134 0.000 2.342 37 Q HA 0.470 4.810 4.340 -0.000 0.000 0.267 37 Q C -1.631 174.335 176.000 -0.057 0.000 1.038 37 Q CA -0.895 54.760 55.803 -0.248 0.000 0.832 37 Q CB 2.016 30.499 28.738 -0.425 0.000 1.323 37 Q HN 0.796 nan 8.270 nan 0.000 0.448 38 Q N 3.108 122.854 119.800 -0.092 0.000 2.275 38 Q HA 0.361 4.701 4.340 -0.000 0.000 0.258 38 Q C -1.679 174.307 176.000 -0.024 0.000 0.960 38 Q CA -0.478 55.331 55.803 0.011 0.000 0.801 38 Q CB 1.649 30.465 28.738 0.130 0.000 1.302 38 Q HN 0.533 nan 8.270 nan 0.000 0.433 39 K N 0.959 121.347 120.400 -0.021 0.000 2.139 39 K HA 0.402 4.721 4.320 -0.000 0.000 0.243 39 K C -0.263 176.317 176.600 -0.033 0.000 0.983 39 K CA -0.600 55.680 56.287 -0.011 0.000 0.890 39 K CB 1.374 33.881 32.500 0.012 0.000 1.090 39 K HN 0.788 nan 8.250 nan 0.000 0.445 40 S N 2.062 117.714 115.700 -0.081 0.000 2.593 40 S HA -0.095 4.375 4.470 -0.000 0.000 0.300 40 S C 0.190 174.649 174.600 -0.235 0.000 1.267 40 S CA -0.002 58.032 58.200 -0.276 0.000 1.065 40 S CB -0.145 62.836 63.200 -0.363 0.000 0.807 40 S HN 0.832 nan 8.310 nan 0.000 0.499 41 H N -0.810 118.278 119.070 0.031 0.000 2.921 41 H HA -0.131 4.425 4.556 -0.000 0.000 0.281 41 H C -0.112 175.225 175.328 0.014 0.000 1.165 41 H CA 1.578 57.638 56.048 0.021 0.000 1.151 41 H CB -2.108 27.667 29.762 0.021 0.000 1.311 41 H HN 0.905 nan 8.280 nan 0.000 0.361 42 E N -0.331 119.911 120.200 0.069 0.000 2.359 42 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 42 E C -0.133 176.476 176.600 0.015 0.000 0.920 42 E CA -0.803 55.624 56.400 0.045 0.000 0.788 42 E CB 1.861 31.583 29.700 0.037 0.000 1.279 42 E HN 0.045 nan 8.360 nan 0.000 0.438 43 S N 1.387 117.092 115.700 0.007 0.000 2.652 43 S HA 0.361 4.830 4.470 -0.000 0.000 0.270 43 S C -2.324 172.268 174.600 -0.013 0.000 1.243 43 S CA -1.086 57.104 58.200 -0.018 0.000 0.999 43 S CB 0.489 63.682 63.200 -0.012 0.000 0.973 43 S HN 0.285 nan 8.310 nan 0.000 0.544 44 P HA 0.279 nan 4.420 nan 0.000 0.271 44 P C -0.731 176.651 177.300 0.136 0.000 1.218 44 P CA -0.196 62.904 63.100 0.001 0.000 0.780 44 P CB 0.428 31.993 31.700 -0.225 0.000 0.901 45 R N 2.757 123.390 120.500 0.222 0.000 2.439 45 R HA 0.422 4.762 4.340 -0.000 0.000 0.310 45 R C -1.043 175.354 176.300 0.162 0.000 0.955 45 R CA -1.032 55.167 56.100 0.165 0.000 0.853 45 R CB 0.574 30.891 30.300 0.030 0.000 1.171 45 R HN 0.321 nan 8.270 nan 0.000 0.449 46 L N 5.796 127.041 121.223 0.037 0.000 2.462 46 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 46 L C -0.117 176.617 176.870 -0.225 0.000 1.166 46 L CA 0.651 55.275 54.840 -0.360 0.000 0.880 46 L CB 0.747 42.610 42.059 -0.327 0.000 1.142 46 L HN 0.861 nan 8.230 nan 0.000 0.473 47 L N 5.264 126.348 121.223 -0.232 0.000 2.349 47 L HA 0.306 4.646 4.340 -0.000 0.000 0.200 47 L C -0.047 176.772 176.870 -0.085 0.000 1.064 47 L CA 0.071 54.794 54.840 -0.195 0.000 0.821 47 L CB 0.125 42.029 42.059 -0.258 0.000 1.027 47 L HN 0.430 nan 8.230 nan 0.000 0.476 48 I N 0.866 121.432 120.570 -0.007 0.000 2.619 48 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 48 I C -0.698 175.460 176.117 0.068 0.000 1.100 48 I CA -0.487 60.862 61.300 0.082 0.000 1.043 48 I CB 1.983 40.107 38.000 0.206 0.000 1.239 48 I HN 0.165 nan 8.210 nan 0.000 0.420 49 K N 3.989 124.433 120.400 0.073 0.000 2.267 49 K HA 0.562 4.882 4.320 -0.000 0.000 0.246 49 K C -1.165 175.540 176.600 0.175 0.000 0.954 49 K CA -0.636 55.700 56.287 0.081 0.000 0.824 49 K CB 1.427 33.890 32.500 -0.061 0.000 1.167 49 K HN 0.325 nan 8.250 nan 0.000 0.431 50 Y N 0.926 121.360 120.300 0.223 0.000 3.001 50 Y HA -0.327 4.223 4.550 -0.000 0.000 0.199 50 Y C 1.097 177.015 175.900 0.031 0.000 1.320 50 Y CA 1.010 59.126 58.100 0.027 0.000 0.974 50 Y CB -2.457 36.054 38.460 0.086 0.000 1.291 50 Y HN 1.070 nan 8.280 nan 0.000 0.465 51 A N -1.251 121.612 122.820 0.072 0.000 2.066 51 A HA -0.408 3.912 4.320 -0.000 0.000 0.231 51 A C 1.746 179.503 177.584 0.287 0.000 0.465 51 A CA 3.125 55.303 52.037 0.236 0.000 1.110 51 A CB -2.031 17.192 19.000 0.372 0.000 1.434 51 A HN 1.755 nan 8.150 nan 0.000 0.706 52 S N -1.254 114.580 115.700 0.224 0.000 2.817 52 S HA 0.381 4.850 4.470 -0.000 0.000 0.262 52 S C 0.096 174.782 174.600 0.142 0.000 1.051 52 S CA 0.455 58.759 58.200 0.174 0.000 1.185 52 S CB 0.093 63.377 63.200 0.141 0.000 1.152 52 S HN 0.757 nan 8.310 nan 0.000 0.653 53 Q N 3.013 122.911 119.800 0.163 0.000 2.288 53 Q HA 0.440 4.780 4.340 -0.000 0.000 0.258 53 Q C -0.023 176.042 176.000 0.108 0.000 0.957 53 Q CA -0.231 55.653 55.803 0.136 0.000 0.919 53 Q CB 1.131 29.974 28.738 0.175 0.000 1.185 53 Q HN 0.575 nan 8.270 nan 0.000 0.408 54 S N 2.496 118.246 115.700 0.082 0.000 2.592 54 S HA 0.354 4.824 4.470 -0.000 0.000 0.271 54 S C 0.126 174.756 174.600 0.049 0.000 1.326 54 S CA -0.705 57.534 58.200 0.065 0.000 1.024 54 S CB 0.703 63.939 63.200 0.060 0.000 0.921 54 S HN 0.459 nan 8.310 nan 0.000 0.527 55 I N 2.595 123.182 120.570 0.030 0.000 2.312 55 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 55 I C 0.846 176.973 176.117 0.018 0.000 1.008 55 I CA -0.234 61.073 61.300 0.012 0.000 1.226 55 I CB 0.909 38.895 38.000 -0.023 0.000 1.371 55 I HN 0.857 nan 8.210 nan 0.000 0.468 56 S N 4.680 120.393 115.700 0.022 0.000 2.673 56 S HA 0.246 4.716 4.470 -0.000 0.000 0.308 56 S C 1.200 175.812 174.600 0.020 0.000 1.246 56 S CA 1.164 59.378 58.200 0.024 0.000 1.077 56 S CB -0.119 63.094 63.200 0.022 0.000 0.814 56 S HN 1.100 nan 8.310 nan 0.000 0.503 57 G N 4.164 112.980 108.800 0.026 0.000 2.218 57 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 57 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 57 G C 0.023 174.943 174.900 0.032 0.000 0.994 57 G CA -0.097 45.019 45.100 0.026 0.000 0.637 57 G HN 0.641 nan 8.290 nan 0.000 0.505 58 I N 2.173 122.763 120.570 0.033 0.000 2.396 58 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 58 I C -1.714 174.475 176.117 0.121 0.000 0.999 58 I CA -2.695 58.632 61.300 0.044 0.000 1.310 58 I CB 0.619 38.613 38.000 -0.009 0.000 1.404 58 I HN -0.128 nan 8.210 nan 0.000 0.496 59 P HA 0.021 nan 4.420 nan 0.000 0.264 59 P C 0.912 178.339 177.300 0.212 0.000 1.183 59 P CA 0.084 63.313 63.100 0.215 0.000 0.763 59 P CB 0.503 32.367 31.700 0.273 0.000 0.807 60 S N 3.611 119.370 115.700 0.098 0.000 2.442 60 S HA -0.212 4.258 4.470 -0.000 0.000 0.236 60 S C 1.519 176.127 174.600 0.014 0.000 1.007 60 S CA 0.710 58.946 58.200 0.061 0.000 0.965 60 S CB -0.645 62.572 63.200 0.028 0.000 0.773 60 S HN 0.577 nan 8.310 nan 0.000 0.504 61 R N -0.164 120.299 120.500 -0.062 0.000 2.241 61 R HA 0.093 4.433 4.340 -0.000 0.000 0.224 61 R C -0.422 175.703 176.300 -0.292 0.000 1.101 61 R CA 0.455 56.429 56.100 -0.211 0.000 0.995 61 R CB -0.655 29.449 30.300 -0.327 0.000 0.870 61 R HN 0.410 nan 8.270 nan 0.000 0.463 62 F N 2.126 122.044 119.950 -0.054 0.000 2.411 62 F HA 0.286 4.813 4.527 -0.000 0.000 0.350 62 F C 0.433 176.191 175.800 -0.070 0.000 1.114 62 F CA -0.249 57.707 58.000 -0.074 0.000 1.135 62 F CB 1.576 40.554 39.000 -0.037 0.000 1.120 62 F HN 0.089 nan 8.300 nan 0.000 0.495 63 S N 1.753 117.492 115.700 0.066 0.000 2.556 63 S HA 0.915 5.385 4.470 -0.000 0.000 0.271 63 S C -0.722 173.860 174.600 -0.031 0.000 1.135 63 S CA -0.780 57.435 58.200 0.026 0.000 0.858 63 S CB 1.737 64.938 63.200 0.001 0.000 1.114 63 S HN 0.889 nan 8.310 nan 0.000 0.468 64 G N 0.433 109.246 108.800 0.022 0.000 2.481 64 G HA2 0.775 4.735 3.960 -0.000 0.000 0.315 64 G HA3 0.775 4.735 3.960 -0.000 0.000 0.315 64 G C -0.667 174.304 174.900 0.118 0.000 1.231 64 G CA -0.437 44.695 45.100 0.053 0.000 0.968 64 G HN 1.659 nan 8.290 nan 0.000 0.482 65 S N -0.978 114.821 115.700 0.165 0.000 2.656 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.273 65 S C -0.004 174.700 174.600 0.173 0.000 1.168 65 S CA 0.099 58.382 58.200 0.137 0.000 0.817 65 S CB 1.572 64.806 63.200 0.056 0.000 1.146 65 S HN 2.679 nan 8.310 nan 0.000 0.475 66 G N -0.030 108.798 108.800 0.046 0.000 2.541 66 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 66 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 66 G C -0.474 174.261 174.900 -0.274 0.000 1.286 66 G CA 0.169 45.170 45.100 -0.165 0.000 0.894 66 G HN 2.491 nan 8.290 nan 0.000 0.575 67 S N -1.508 113.785 115.700 -0.679 0.000 2.627 67 S HA 0.927 5.397 4.470 -0.000 0.000 0.268 67 S C 1.205 175.496 174.600 -0.515 0.000 1.130 67 S CA 0.686 58.626 58.200 -0.434 0.000 0.819 67 S CB 1.169 64.313 63.200 -0.093 0.000 1.100 67 S HN 3.147 nan 8.310 nan 0.000 0.465 68 G N 1.476 110.223 108.800 -0.089 0.000 2.889 68 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.308 68 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.308 68 G C 0.875 175.815 174.900 0.068 0.000 1.248 68 G CA 1.630 46.723 45.100 -0.012 0.000 0.982 68 G HN 2.343 nan 8.290 nan 0.000 0.571 69 T N -2.257 112.259 114.554 -0.064 0.000 3.043 69 T HA 0.488 4.838 4.350 -0.000 0.000 0.272 69 T C 0.026 174.718 174.700 -0.014 0.000 0.990 69 T CA 1.175 63.317 62.100 0.070 0.000 0.897 69 T CB 0.815 69.708 68.868 0.043 0.000 1.111 69 T HN 0.643 nan 8.240 nan 0.000 0.529 70 D N 0.461 120.643 120.400 -0.365 0.000 2.505 70 D HA 0.559 5.199 4.640 -0.000 0.000 0.250 70 D C -1.350 174.616 176.300 -0.557 0.000 1.164 70 D CA -0.575 53.263 54.000 -0.271 0.000 0.870 70 D CB 0.720 41.419 40.800 -0.168 0.000 1.160 70 D HN 0.149 nan 8.370 nan 0.000 0.549 71 F N 1.209 121.223 119.950 0.108 0.000 2.561 71 F HA 0.639 5.166 4.527 0.000 0.000 0.321 71 F C 0.362 176.357 175.800 0.326 0.000 1.065 71 F CA -0.720 57.403 58.000 0.204 0.000 0.934 71 F CB 2.630 41.745 39.000 0.191 0.000 1.215 71 F HN 0.008 nan 8.300 nan 0.000 0.471 72 T N 2.842 117.685 114.554 0.481 0.000 2.921 72 T HA 0.482 4.832 4.350 -0.000 0.000 0.297 72 T C -1.677 172.989 174.700 -0.058 0.000 1.013 72 T CA -0.451 61.788 62.100 0.231 0.000 0.990 72 T CB 1.680 70.588 68.868 0.068 0.000 1.023 72 T HN 0.449 nan 8.240 nan 0.000 0.447 73 L N 3.101 123.962 121.223 -0.602 0.000 2.272 73 L HA 0.746 5.086 4.340 -0.000 0.000 0.289 73 L C -0.445 176.128 176.870 -0.495 0.000 1.032 73 L CA 0.153 54.403 54.840 -0.984 0.000 0.810 73 L CB 1.240 42.160 42.059 -1.898 0.000 1.205 73 L HN 0.564 nan 8.230 nan 0.000 0.422 74 S N 5.965 121.479 115.700 -0.310 0.000 2.472 74 S HA 0.679 5.149 4.470 -0.000 0.000 0.303 74 S C -0.403 174.055 174.600 -0.237 0.000 1.099 74 S CA -0.396 57.666 58.200 -0.230 0.000 1.077 74 S CB 1.152 64.262 63.200 -0.150 0.000 1.031 74 S HN 0.527 nan 8.310 nan 0.000 0.487 75 I N 3.606 124.004 120.570 -0.288 0.000 2.437 75 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 75 I C 0.047 175.975 176.117 -0.315 0.000 1.028 75 I CA -0.558 60.501 61.300 -0.402 0.000 1.142 75 I CB 1.018 38.714 38.000 -0.507 0.000 1.266 75 I HN 0.575 nan 8.210 nan 0.000 0.461 76 N N 5.885 124.420 118.700 -0.275 0.000 2.399 76 N HA -0.033 4.706 4.740 -0.000 0.000 0.259 76 N C -0.120 175.268 175.510 -0.202 0.000 1.160 76 N CA 0.681 53.615 53.050 -0.193 0.000 0.946 76 N CB 0.878 39.279 38.487 -0.144 0.000 1.156 76 N HN 0.708 nan 8.380 nan 0.000 0.489 77 S N 2.485 118.084 115.700 -0.168 0.000 3.551 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.547 77 S C -0.297 174.187 174.600 -0.193 0.000 0.699 77 S CA -0.119 57.996 58.200 -0.142 0.000 1.399 77 S CB -1.260 61.876 63.200 -0.107 0.000 0.922 77 S HN 0.446 nan 8.310 nan 0.000 0.818 78 V N 5.391 125.181 119.914 -0.206 0.000 2.763 78 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 78 V C 0.972 176.962 176.094 -0.174 0.000 1.059 78 V CA 0.284 62.417 62.300 -0.278 0.000 1.138 78 V CB 0.929 32.554 31.823 -0.331 0.000 0.940 78 V HN 0.710 nan 8.190 nan 0.000 0.489 79 E N 2.183 122.277 120.200 -0.176 0.000 2.281 79 E HA 0.361 4.711 4.350 -0.000 0.000 0.257 79 E C 1.127 177.789 176.600 0.103 0.000 0.971 79 E CA -0.484 55.900 56.400 -0.026 0.000 0.839 79 E CB 1.224 30.911 29.700 -0.021 0.000 1.238 79 E HN 0.652 nan 8.360 nan 0.000 0.412 80 T N 1.098 115.772 114.554 0.200 0.000 2.759 80 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 80 T C 1.199 176.102 174.700 0.338 0.000 1.042 80 T CA 1.574 63.867 62.100 0.322 0.000 1.140 80 T CB 0.004 68.970 68.868 0.164 0.000 0.864 80 T HN 0.470 nan 8.240 nan 0.000 0.455 81 E N 1.322 121.640 120.200 0.197 0.000 2.489 81 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 81 E C 0.315 177.023 176.600 0.180 0.000 1.057 81 E CA 0.415 56.924 56.400 0.181 0.000 0.866 81 E CB -0.105 29.673 29.700 0.130 0.000 0.916 81 E HN 0.389 nan 8.360 nan 0.000 0.500 82 D N 0.455 120.918 120.400 0.105 0.000 2.339 82 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 82 D C -0.280 176.027 176.300 0.012 0.000 1.050 82 D CA 0.036 54.081 54.000 0.076 0.000 0.856 82 D CB -0.205 40.553 40.800 -0.069 0.000 0.922 82 D HN 0.125 nan 8.370 nan 0.000 0.518 83 F N 0.915 120.979 119.950 0.190 0.000 2.443 83 F HA 0.489 5.016 4.527 -0.000 0.000 0.353 83 F C 1.545 177.437 175.800 0.153 0.000 1.101 83 F CA 0.248 58.358 58.000 0.184 0.000 1.226 83 F CB 1.324 40.392 39.000 0.113 0.000 1.140 83 F HN -0.058 nan 8.300 nan 0.000 0.557 84 G N 2.438 111.429 108.800 0.318 0.000 2.368 84 G HA2 0.222 4.182 3.960 -0.000 0.000 0.269 84 G HA3 0.222 4.182 3.960 -0.000 0.000 0.269 84 G C -1.564 173.403 174.900 0.112 0.000 1.291 84 G CA -1.153 44.036 45.100 0.148 0.000 0.903 84 G HN 0.221 nan 8.290 nan 0.000 0.483 85 M N 0.143 119.716 119.600 -0.045 0.000 2.367 85 M HA 0.612 5.092 4.480 -0.000 0.000 0.339 85 M C -1.324 174.798 176.300 -0.298 0.000 1.177 85 M CA -0.439 54.787 55.300 -0.124 0.000 1.068 85 M CB 0.941 33.448 32.600 -0.155 0.000 1.602 85 M HN 0.493 nan 8.290 nan 0.000 0.457 86 Y N 1.748 121.925 120.300 -0.205 0.000 2.373 86 Y HA 0.578 5.128 4.550 -0.000 0.000 0.336 86 Y C -0.966 174.887 175.900 -0.079 0.000 0.979 86 Y CA -0.522 57.592 58.100 0.022 0.000 1.080 86 Y CB 1.593 40.124 38.460 0.119 0.000 1.190 86 Y HN 0.466 nan 8.280 nan 0.000 0.446 87 F N 1.982 122.181 119.950 0.414 0.000 2.563 87 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 87 F C -0.145 175.816 175.800 0.269 0.000 1.076 87 F CA -1.180 57.014 58.000 0.324 0.000 0.921 87 F CB 1.422 40.578 39.000 0.261 0.000 1.209 87 F HN 0.526 nan 8.300 nan 0.000 0.462 88 c N 1.148 119.841 118.600 0.156 0.000 2.397 88 c HA 0.844 5.414 4.570 -0.000 0.000 0.343 88 c C -0.743 173.253 174.090 -0.156 0.000 1.188 88 c CA -0.630 55.461 56.329 -0.397 0.000 1.992 88 c CB 1.434 43.332 42.510 -1.019 0.000 2.358 88 c HN 0.879 nan 8.230 nan 0.000 0.518 89 Q N 1.552 121.158 119.800 -0.324 0.000 2.315 89 Q HA 0.483 4.822 4.340 -0.000 0.000 0.273 89 Q C -1.536 174.177 176.000 -0.478 0.000 1.053 89 Q CA -0.047 55.485 55.803 -0.451 0.000 0.817 89 Q CB 2.374 30.742 28.738 -0.617 0.000 1.326 89 Q HN 0.980 nan 8.270 nan 0.000 0.423 90 Q N 0.690 120.216 119.800 -0.456 0.000 2.245 90 Q HA 0.538 4.878 4.340 -0.000 0.000 0.256 90 Q C -0.396 175.370 176.000 -0.391 0.000 0.942 90 Q CA -0.347 55.198 55.803 -0.431 0.000 0.896 90 Q CB 1.858 30.404 28.738 -0.320 0.000 1.272 90 Q HN 0.540 nan 8.270 nan 0.000 0.442 91 S N 0.775 116.254 115.700 -0.369 0.000 2.819 91 S HA 0.125 4.595 4.470 -0.000 0.000 0.249 91 S C 0.557 175.110 174.600 -0.078 0.000 1.030 91 S CA -0.260 57.628 58.200 -0.520 0.000 1.052 91 S CB -0.267 62.612 63.200 -0.535 0.000 1.017 91 S HN 0.736 nan 8.310 nan 0.000 0.576 92 N N 1.774 120.459 118.700 -0.024 0.000 2.216 92 N HA 0.015 4.754 4.740 -0.000 0.000 0.183 92 N C -0.353 175.241 175.510 0.140 0.000 1.017 92 N CA 0.854 53.942 53.050 0.063 0.000 0.861 92 N CB 0.254 38.754 38.487 0.022 0.000 0.986 92 N HN 0.398 nan 8.380 nan 0.000 0.428 93 S N -0.695 115.106 115.700 0.168 0.000 2.549 93 S HA 0.261 4.731 4.470 -0.000 0.000 0.280 93 S C -1.352 173.426 174.600 0.296 0.000 1.109 93 S CA -0.743 57.580 58.200 0.206 0.000 0.905 93 S CB 2.013 65.276 63.200 0.106 0.000 1.081 93 S HN 0.230 nan 8.310 nan 0.000 0.477 94 W N 5.326 126.679 121.300 0.087 0.000 2.365 94 W HA 0.398 5.058 4.660 -0.000 0.000 0.316 94 W C -2.445 174.067 176.519 -0.011 0.000 1.164 94 W CA -1.738 55.602 57.345 -0.009 0.000 1.204 94 W CB 0.757 30.161 29.460 -0.093 0.000 1.213 94 W HN 0.472 nan 8.180 nan 0.000 0.539 95 P HA 0.155 nan 4.420 nan 0.000 0.278 95 P C -1.024 175.877 177.300 -0.666 0.000 1.238 95 P CA -0.028 62.140 63.100 -1.553 0.000 0.794 95 P CB 1.109 32.052 31.700 -1.262 0.000 0.955 96 Y N 0.702 120.537 120.300 -0.775 0.000 2.578 96 Y HA 0.214 4.764 4.550 -0.000 0.000 0.339 96 Y C 1.503 177.163 175.900 -0.400 0.000 1.231 96 Y CA -0.237 57.635 58.100 -0.380 0.000 1.461 96 Y CB 0.770 39.085 38.460 -0.242 0.000 1.323 96 Y HN 0.421 nan 8.280 nan 0.000 0.590 97 T N -0.398 114.035 114.554 -0.201 0.000 2.903 97 T HA 0.630 4.979 4.350 -0.000 0.000 0.299 97 T C -1.116 173.409 174.700 -0.292 0.000 1.093 97 T CA -0.940 61.054 62.100 -0.175 0.000 1.002 97 T CB 1.458 70.264 68.868 -0.104 0.000 1.127 97 T HN 0.299 nan 8.240 nan 0.000 0.488 98 F N 0.270 120.175 119.950 -0.076 0.000 2.507 98 F HA 0.725 5.252 4.527 -0.000 0.000 0.327 98 F C 1.222 177.023 175.800 0.001 0.000 1.068 98 F CA -0.545 57.423 58.000 -0.054 0.000 0.965 98 F CB 1.670 40.608 39.000 -0.103 0.000 1.192 98 F HN 1.019 nan 8.300 nan 0.000 0.476 99 G N -0.050 108.903 108.800 0.255 0.000 2.616 99 G HA2 0.388 4.347 3.960 -0.000 0.000 0.268 99 G HA3 0.388 4.347 3.960 -0.000 0.000 0.268 99 G C 0.941 176.020 174.900 0.300 0.000 1.213 99 G CA -0.292 44.922 45.100 0.190 0.000 0.926 99 G HN 0.930 nan 8.290 nan 0.000 0.523 100 G N -1.311 107.609 108.800 0.199 0.000 2.679 100 G HA2 0.455 4.415 3.960 -0.000 0.000 0.212 100 G HA3 0.455 4.415 3.960 -0.000 0.000 0.212 100 G C 1.022 176.028 174.900 0.175 0.000 1.137 100 G CA 0.981 46.199 45.100 0.196 0.000 0.787 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.887 106.963 108.800 0.084 0.000 2.705 101 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 101 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 101 G C -0.564 174.238 174.900 -0.163 0.000 1.285 101 G CA -0.334 44.563 45.100 -0.338 0.000 0.800 101 G HN 0.601 nan 8.290 nan 0.000 0.611 102 T N 0.902 115.371 114.554 -0.141 0.000 2.841 102 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 102 T C -0.066 174.642 174.700 0.013 0.000 0.991 102 T CA -0.145 61.948 62.100 -0.011 0.000 0.966 102 T CB 1.657 70.564 68.868 0.066 0.000 0.962 102 T HN 0.939 nan 8.240 nan 0.000 0.438 103 K N 4.546 124.959 120.400 0.021 0.000 2.262 103 K HA 0.458 4.778 4.320 -0.000 0.000 0.282 103 K C -0.461 176.223 176.600 0.139 0.000 1.066 103 K CA -0.617 55.716 56.287 0.076 0.000 0.901 103 K CB 0.135 32.664 32.500 0.048 0.000 1.089 103 K HN 0.656 nan 8.250 nan 0.000 0.476 104 L N 4.456 125.815 121.223 0.227 0.000 2.255 104 L HA 0.444 4.783 4.340 -0.000 0.000 0.289 104 L C 0.272 177.396 176.870 0.422 0.000 1.046 104 L CA -0.059 54.922 54.840 0.236 0.000 0.816 104 L CB 0.692 42.850 42.059 0.165 0.000 1.197 104 L HN 0.852 nan 8.230 nan 0.000 0.427 105 E N 5.506 125.960 120.200 0.424 0.000 2.263 105 E HA 0.397 4.747 4.350 -0.000 0.000 0.264 105 E C -0.999 175.807 176.600 0.342 0.000 0.923 105 E CA -0.854 55.797 56.400 0.417 0.000 0.802 105 E CB 2.083 31.979 29.700 0.325 0.000 1.228 105 E HN 0.542 nan 8.360 nan 0.000 0.417 106 I N 2.894 123.379 120.570 -0.141 0.000 2.396 106 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 106 I C 0.325 176.407 176.117 -0.060 0.000 1.056 106 I CA -0.404 60.642 61.300 -0.425 0.000 1.365 106 I CB 0.565 38.108 38.000 -0.761 0.000 1.407 106 I HN 0.341 nan 8.210 nan 0.000 0.509 107 K N 8.135 128.536 120.400 0.002 0.000 2.322 107 K HA 0.396 4.716 4.320 -0.000 0.000 0.283 107 K C -0.361 176.091 176.600 -0.247 0.000 1.042 107 K CA -0.128 56.166 56.287 0.011 0.000 0.958 107 K CB 0.693 33.244 32.500 0.086 0.000 0.984 107 K HN 0.738 nan 8.250 nan 0.000 0.473 108 R N 2.065 122.210 120.500 -0.592 0.000 2.810 108 R HA 0.751 5.090 4.340 -0.000 0.000 0.266 108 R C -1.157 174.871 176.300 -0.454 0.000 1.061 108 R CA -1.100 54.677 56.100 -0.538 0.000 0.943 108 R CB 0.514 30.443 30.300 -0.619 0.000 1.237 108 R HN 0.465 nan 8.270 nan 0.000 0.459 109 A N 1.044 123.720 122.820 -0.239 0.000 2.425 109 A HA 0.230 4.550 4.320 -0.000 0.000 0.249 109 A C -0.628 176.978 177.584 0.035 0.000 1.084 109 A CA -0.258 51.740 52.037 -0.066 0.000 0.781 109 A CB -0.135 18.846 19.000 -0.031 0.000 1.019 109 A HN 0.652 nan 8.150 nan 0.000 0.490 110 D N 0.390 120.902 120.400 0.186 0.000 2.449 110 D HA 0.431 5.071 4.640 -0.000 0.000 0.236 110 D C 0.138 176.591 176.300 0.254 0.000 1.149 110 D CA 1.615 55.814 54.000 0.332 0.000 0.878 110 D CB 0.786 41.743 40.800 0.262 0.000 1.198 110 D HN 0.791 nan 8.370 nan 0.000 0.446 111 A N 0.803 123.819 122.820 0.327 0.000 2.459 111 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 111 A C -0.575 177.115 177.584 0.176 0.000 1.039 111 A CA -0.650 51.515 52.037 0.214 0.000 0.698 111 A CB 1.374 20.480 19.000 0.177 0.000 1.261 111 A HN 0.550 nan 8.150 nan 0.000 0.405 112 A N 3.846 126.726 122.820 0.101 0.000 2.371 112 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 112 A C -2.144 175.437 177.584 -0.004 0.000 1.089 112 A CA -1.250 50.786 52.037 -0.002 0.000 0.794 112 A CB -0.263 18.759 19.000 0.036 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.207 nan 4.420 nan 0.000 0.274 113 P C -0.554 176.769 177.300 0.039 0.000 1.237 113 P CA -0.020 63.102 63.100 0.036 0.000 0.793 113 P CB 0.707 32.309 31.700 -0.163 0.000 0.977 114 T N 1.473 116.084 114.554 0.095 0.000 2.781 114 T HA 0.299 4.649 4.350 -0.000 0.000 0.305 114 T C 0.100 174.855 174.700 0.093 0.000 1.001 114 T CA -0.317 61.829 62.100 0.076 0.000 0.950 114 T CB 0.091 69.010 68.868 0.084 0.000 0.955 114 T HN 0.084 nan 8.240 nan 0.000 0.471 115 V N 3.555 123.498 119.914 0.050 0.000 2.439 115 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 115 V C 0.194 176.317 176.094 0.048 0.000 1.039 115 V CA -0.594 61.733 62.300 0.045 0.000 0.913 115 V CB 1.572 33.377 31.823 -0.031 0.000 0.983 115 V HN 0.885 nan 8.190 nan 0.000 0.460 116 S N 4.763 120.525 115.700 0.103 0.000 2.547 116 S HA 0.683 5.153 4.470 -0.000 0.000 0.281 116 S C -0.688 173.860 174.600 -0.086 0.000 1.118 116 S CA -0.412 57.792 58.200 0.008 0.000 0.947 116 S CB 1.946 65.267 63.200 0.202 0.000 1.053 116 S HN 0.687 nan 8.310 nan 0.000 0.482 117 I N 2.691 123.053 120.570 -0.347 0.000 2.603 117 I HA 0.706 4.876 4.170 -0.000 0.000 0.300 117 I C -1.889 173.888 176.117 -0.566 0.000 1.017 117 I CA -1.036 60.150 61.300 -0.189 0.000 1.098 117 I CB 1.019 39.056 38.000 0.062 0.000 1.279 117 I HN 0.567 nan 8.210 nan 0.000 0.437 118 F N 6.220 126.229 119.950 0.098 0.000 2.556 118 F HA 0.588 5.115 4.527 -0.000 0.000 0.314 118 F C -2.405 173.347 175.800 -0.080 0.000 1.106 118 F CA -2.126 55.858 58.000 -0.027 0.000 0.911 118 F CB 1.425 40.408 39.000 -0.029 0.000 1.190 118 F HN 0.237 nan 8.300 nan 0.000 0.448 119 P HA 0.355 nan 4.420 nan 0.000 0.278 119 P C -2.674 174.511 177.300 -0.193 0.000 1.266 119 P CA -1.578 61.341 63.100 -0.302 0.000 0.807 119 P CB 0.246 31.573 31.700 -0.621 0.000 1.094 120 P HA 0.067 nan 4.420 nan 0.000 0.269 120 P C -0.116 177.057 177.300 -0.211 0.000 1.209 120 P CA 0.127 63.020 63.100 -0.345 0.000 0.776 120 P CB 0.183 31.496 31.700 -0.644 0.000 0.876 121 S N 0.655 116.268 115.700 -0.145 0.000 2.632 121 S HA 0.157 4.627 4.470 -0.000 0.000 0.267 121 S C 1.201 175.753 174.600 -0.079 0.000 1.276 121 S CA -0.257 57.889 58.200 -0.090 0.000 0.998 121 S CB 0.578 63.737 63.200 -0.069 0.000 0.953 121 S HN 0.306 nan 8.310 nan 0.000 0.547 122 S N 1.289 116.960 115.700 -0.048 0.000 2.382 122 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 122 S C 1.693 176.274 174.600 -0.032 0.000 1.027 122 S CA 1.607 59.789 58.200 -0.030 0.000 0.991 122 S CB -0.593 62.597 63.200 -0.016 0.000 0.823 122 S HN 0.842 nan 8.310 nan 0.000 0.469 123 E N 1.348 121.527 120.200 -0.035 0.000 2.077 123 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 123 E C 2.164 178.741 176.600 -0.040 0.000 0.989 123 E CA 1.085 57.465 56.400 -0.032 0.000 0.800 123 E CB -0.183 29.498 29.700 -0.031 0.000 0.746 123 E HN 0.559 nan 8.360 nan 0.000 0.452 124 Q N 0.271 120.037 119.800 -0.057 0.000 2.123 124 Q HA -0.106 4.234 4.340 -0.000 0.000 0.199 124 Q C 2.073 178.036 176.000 -0.062 0.000 0.966 124 Q CA 0.808 56.571 55.803 -0.066 0.000 0.845 124 Q CB 0.015 28.697 28.738 -0.094 0.000 0.907 124 Q HN 0.301 nan 8.270 nan 0.000 0.439 125 L N 0.084 121.268 121.223 -0.065 0.000 2.083 125 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 125 L C 2.398 179.260 176.870 -0.013 0.000 1.083 125 L CA 1.485 56.302 54.840 -0.039 0.000 0.752 125 L CB -0.493 41.553 42.059 -0.021 0.000 0.899 125 L HN 0.251 nan 8.230 nan 0.000 0.433 126 T N -0.930 113.615 114.554 -0.015 0.000 2.788 126 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 126 T C 1.926 176.620 174.700 -0.009 0.000 1.044 126 T CA 1.565 63.661 62.100 -0.007 0.000 1.139 126 T CB -0.221 68.642 68.868 -0.009 0.000 0.867 126 T HN 0.521 nan 8.240 nan 0.000 0.454 127 S N 0.409 116.099 115.700 -0.017 0.000 2.607 127 S HA 0.324 4.793 4.470 -0.000 0.000 0.224 127 S C 1.744 176.335 174.600 -0.014 0.000 0.969 127 S CA 0.487 58.677 58.200 -0.016 0.000 0.927 127 S CB -0.367 62.819 63.200 -0.023 0.000 0.772 127 S HN 0.727 nan 8.310 nan 0.000 0.533 128 G N -0.265 108.529 108.800 -0.010 0.000 2.136 128 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.242 128 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.242 128 G C 0.249 175.144 174.900 -0.009 0.000 0.989 128 G CA -0.222 44.876 45.100 -0.002 0.000 0.682 128 G HN 1.156 nan 8.290 nan 0.000 0.522 129 G N -1.299 107.484 108.800 -0.029 0.000 2.537 129 G HA2 0.956 4.915 3.960 -0.000 0.000 0.308 129 G HA3 0.956 4.915 3.960 -0.000 0.000 0.308 129 G C -0.491 174.355 174.900 -0.090 0.000 1.237 129 G CA -0.155 44.916 45.100 -0.048 0.000 0.968 129 G HN 1.743 nan 8.290 nan 0.000 0.481 130 A N 0.366 123.112 122.820 -0.123 0.000 2.547 130 A HA 0.683 5.003 4.320 -0.000 0.000 0.279 130 A C -0.496 176.935 177.584 -0.254 0.000 1.088 130 A CA -0.420 51.467 52.037 -0.251 0.000 0.796 130 A CB 1.071 19.895 19.000 -0.294 0.000 1.308 130 A HN 0.773 nan 8.150 nan 0.000 0.415 131 S N 0.993 116.539 115.700 -0.258 0.000 2.449 131 S HA 0.591 5.061 4.470 -0.000 0.000 0.310 131 S C -0.178 174.283 174.600 -0.231 0.000 1.096 131 S CA -0.492 57.572 58.200 -0.226 0.000 1.095 131 S CB 1.494 64.594 63.200 -0.167 0.000 1.007 131 S HN 0.677 nan 8.310 nan 0.000 0.474 132 V N 4.185 123.957 119.914 -0.236 0.000 2.370 132 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 132 V C -0.150 175.949 176.094 0.009 0.000 1.029 132 V CA -0.612 61.642 62.300 -0.077 0.000 0.870 132 V CB 1.304 33.099 31.823 -0.046 0.000 0.984 132 V HN 0.653 nan 8.190 nan 0.000 0.451 133 V N 3.934 123.943 119.914 0.157 0.000 2.581 133 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 133 V C -0.200 176.033 176.094 0.230 0.000 1.041 133 V CA -0.473 61.886 62.300 0.099 0.000 0.907 133 V CB 1.846 33.558 31.823 -0.185 0.000 0.994 133 V HN 0.998 nan 8.190 nan 0.000 0.442 134 c N 5.850 124.514 118.600 0.106 0.000 2.397 134 c HA 0.734 5.304 4.570 -0.000 0.000 0.325 134 c C -0.944 173.092 174.090 -0.091 0.000 1.201 134 c CA -0.665 55.685 56.329 0.035 0.000 1.377 134 c CB -0.018 42.450 42.510 -0.069 0.000 2.038 134 c HN 0.684 nan 8.230 nan 0.000 0.457 135 F N 5.601 125.687 119.950 0.227 0.000 2.443 135 F HA 0.707 5.234 4.527 -0.000 0.000 0.335 135 F C -0.058 175.813 175.800 0.118 0.000 1.104 135 F CA -0.860 57.241 58.000 0.169 0.000 1.013 135 F CB 1.457 40.581 39.000 0.206 0.000 1.136 135 F HN 0.291 nan 8.300 nan 0.000 0.470 136 L N 4.827 126.243 121.223 0.321 0.000 2.366 136 L HA 0.426 4.765 4.340 -0.000 0.000 0.266 136 L C -0.643 176.465 176.870 0.396 0.000 1.010 136 L CA -0.342 54.633 54.840 0.224 0.000 0.879 136 L CB 0.594 42.680 42.059 0.045 0.000 1.228 136 L HN 0.444 nan 8.230 nan 0.000 0.439 137 N N 1.742 120.631 118.700 0.315 0.000 2.430 137 N HA 0.348 5.088 4.740 -0.000 0.000 0.298 137 N C -0.241 175.417 175.510 0.248 0.000 1.130 137 N CA -0.865 52.345 53.050 0.267 0.000 0.894 137 N CB 1.186 39.751 38.487 0.130 0.000 1.209 137 N HN 0.388 nan 8.380 nan 0.000 0.503 138 N N -0.289 118.481 118.700 0.116 0.000 2.667 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.263 138 N C -1.250 174.332 175.510 0.122 0.000 1.038 138 N CA 0.690 53.765 53.050 0.041 0.000 0.749 138 N CB -1.501 37.007 38.487 0.036 0.000 0.892 138 N HN 0.460 nan 8.380 nan 0.000 0.546 139 F N -1.876 118.133 119.950 0.097 0.000 2.575 139 F HA 0.862 5.389 4.527 -0.000 0.000 0.330 139 F C -0.250 175.717 175.800 0.278 0.000 1.056 139 F CA -1.503 56.531 58.000 0.056 0.000 0.964 139 F CB 1.327 40.212 39.000 -0.193 0.000 1.258 139 F HN 0.031 nan 8.300 nan 0.000 0.484 140 Y N 1.715 122.245 120.300 0.382 0.000 2.474 140 Y HA 0.435 4.985 4.550 -0.000 0.000 0.326 140 Y C -2.999 173.195 175.900 0.490 0.000 1.160 140 Y CA -2.315 56.026 58.100 0.402 0.000 1.056 140 Y CB 2.117 40.707 38.460 0.216 0.000 1.330 140 Y HN 0.550 nan 8.280 nan 0.000 0.447 141 P HA 0.027 nan 4.420 nan 0.000 0.275 141 P C 0.100 177.346 177.300 -0.091 0.000 1.270 141 P CA 0.190 62.868 63.100 -0.703 0.000 0.791 141 P CB 0.807 32.206 31.700 -0.501 0.000 1.089 142 K N -1.364 118.786 120.400 -0.417 0.000 2.283 142 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 142 K C 0.417 177.032 176.600 0.025 0.000 1.048 142 K CA 0.901 56.937 56.287 -0.417 0.000 0.948 142 K CB -1.478 30.276 32.500 -1.243 0.000 0.742 142 K HN 0.459 nan 8.250 nan 0.000 0.458 143 D N 0.806 121.166 120.400 -0.067 0.000 2.434 143 D HA 0.270 4.910 4.640 -0.000 0.000 0.252 143 D C -0.101 176.226 176.300 0.045 0.000 1.185 143 D CA 0.529 54.499 54.000 -0.049 0.000 0.886 143 D CB 0.575 41.300 40.800 -0.124 0.000 1.148 143 D HN 0.394 nan 8.370 nan 0.000 0.483 144 I N 1.800 122.406 120.570 0.061 0.000 2.842 144 I HA 0.144 4.314 4.170 -0.000 0.000 0.297 144 I C -1.646 174.490 176.117 0.033 0.000 1.380 144 I CA -0.731 60.592 61.300 0.039 0.000 1.018 144 I CB 2.463 40.398 38.000 -0.108 0.000 1.311 144 I HN 0.153 nan 8.210 nan 0.000 0.439 145 N N 6.399 125.098 118.700 -0.002 0.000 2.407 145 N HA 0.480 5.220 4.740 -0.000 0.000 0.277 145 N C -1.933 173.565 175.510 -0.020 0.000 0.995 145 N CA -0.239 52.818 53.050 0.010 0.000 0.903 145 N CB 2.160 40.645 38.487 -0.004 0.000 1.218 145 N HN 0.335 nan 8.380 nan 0.000 0.487 146 V N 3.605 123.522 119.914 0.005 0.000 2.448 146 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 146 V C 0.040 176.107 176.094 -0.046 0.000 1.025 146 V CA -0.750 61.510 62.300 -0.066 0.000 0.859 146 V CB 1.566 33.351 31.823 -0.063 0.000 0.988 146 V HN 0.588 nan 8.190 nan 0.000 0.431 147 K N 3.739 124.064 120.400 -0.125 0.000 2.378 147 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 147 K C -1.863 174.655 176.600 -0.137 0.000 0.931 147 K CA -0.608 55.649 56.287 -0.051 0.000 0.794 147 K CB 1.772 34.253 32.500 -0.032 0.000 1.181 147 K HN 0.596 nan 8.250 nan 0.000 0.425 148 W N 3.028 124.318 121.300 -0.017 0.000 2.551 148 W HA 0.435 5.095 4.660 -0.000 0.000 0.330 148 W C -0.325 176.165 176.519 -0.048 0.000 1.063 148 W CA -0.506 56.825 57.345 -0.023 0.000 1.222 148 W CB 1.643 31.099 29.460 -0.007 0.000 1.349 148 W HN 0.286 nan 8.180 nan 0.000 0.536 149 K N 3.719 124.231 120.400 0.187 0.000 2.427 149 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 149 K C -1.144 175.431 176.600 -0.043 0.000 0.931 149 K CA -0.824 55.485 56.287 0.037 0.000 0.793 149 K CB 2.255 34.738 32.500 -0.028 0.000 1.211 149 K HN 0.346 nan 8.250 nan 0.000 0.426 150 I N 2.808 123.283 120.570 -0.159 0.000 2.382 150 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 150 I C -0.524 175.400 176.117 -0.322 0.000 1.002 150 I CA -0.381 60.684 61.300 -0.391 0.000 1.135 150 I CB 1.570 39.268 38.000 -0.503 0.000 1.288 150 I HN 0.701 nan 8.210 nan 0.000 0.448 151 D N 5.329 125.538 120.400 -0.318 0.000 2.772 151 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 151 D C 1.132 177.361 176.300 -0.119 0.000 1.143 151 D CA 1.691 55.585 54.000 -0.177 0.000 0.700 151 D CB -0.889 39.854 40.800 -0.095 0.000 1.076 151 D HN 1.140 nan 8.370 nan 0.000 0.430 152 G N -1.619 107.109 108.800 -0.119 0.000 2.179 152 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G C 0.352 175.213 174.900 -0.065 0.000 0.977 152 G CA 0.508 45.560 45.100 -0.079 0.000 0.641 152 G HN 0.585 nan 8.290 nan 0.000 0.533 153 S N 0.407 116.060 115.700 -0.078 0.000 2.451 153 S HA 0.506 4.976 4.470 -0.000 0.000 0.301 153 S C 0.073 174.647 174.600 -0.044 0.000 1.116 153 S CA -0.525 57.641 58.200 -0.057 0.000 1.093 153 S CB 2.063 65.225 63.200 -0.063 0.000 1.017 153 S HN 0.491 nan 8.310 nan 0.000 0.482 154 E N 1.668 121.858 120.200 -0.018 0.000 2.452 154 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 154 E C -0.142 176.466 176.600 0.014 0.000 0.987 154 E CA -0.070 56.337 56.400 0.011 0.000 0.926 154 E CB 0.453 30.162 29.700 0.015 0.000 0.934 154 E HN 0.328 nan 8.360 nan 0.000 0.452 155 R N 3.213 123.744 120.500 0.053 0.000 2.451 155 R HA 0.152 4.492 4.340 -0.000 0.000 0.307 155 R C -0.217 176.123 176.300 0.067 0.000 0.965 155 R CA -0.072 56.048 56.100 0.032 0.000 0.865 155 R CB 1.009 31.310 30.300 0.002 0.000 1.174 155 R HN 0.651 nan 8.270 nan 0.000 0.455 156 Q N 1.635 121.458 119.800 0.037 0.000 2.423 156 Q HA 0.276 4.616 4.340 -0.000 0.000 0.231 156 Q C -0.222 175.787 176.000 0.013 0.000 0.894 156 Q CA -0.053 55.779 55.803 0.047 0.000 0.938 156 Q CB 0.448 29.214 28.738 0.047 0.000 1.079 156 Q HN 0.536 nan 8.270 nan 0.000 0.552 157 N N 0.525 119.222 118.700 -0.005 0.000 2.492 157 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 157 N C 0.743 176.223 175.510 -0.051 0.000 1.215 157 N CA 1.331 54.370 53.050 -0.018 0.000 0.923 157 N CB 1.097 39.576 38.487 -0.013 0.000 1.092 157 N HN 0.445 nan 8.380 nan 0.000 0.448 158 G N -0.153 108.615 108.800 -0.054 0.000 2.176 158 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.253 158 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.253 158 G C -0.161 174.655 174.900 -0.140 0.000 0.979 158 G CA 0.098 45.145 45.100 -0.089 0.000 0.641 158 G HN 0.471 nan 8.290 nan 0.000 0.530 159 V N 1.635 121.481 119.914 -0.114 0.000 2.407 159 V HA 0.698 4.817 4.120 -0.000 0.000 0.278 159 V C 0.562 176.629 176.094 -0.045 0.000 1.037 159 V CA -0.393 61.830 62.300 -0.128 0.000 0.900 159 V CB 1.617 33.412 31.823 -0.047 0.000 0.983 159 V HN 0.304 nan 8.190 nan 0.000 0.459 160 L N 5.240 126.426 121.223 -0.060 0.000 2.386 160 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 160 L C -0.548 176.274 176.870 -0.081 0.000 0.993 160 L CA -0.571 54.245 54.840 -0.040 0.000 0.819 160 L CB 2.260 44.292 42.059 -0.045 0.000 1.294 160 L HN 0.585 nan 8.230 nan 0.000 0.414 161 N N 1.042 119.648 118.700 -0.155 0.000 2.292 161 N HA 0.524 5.264 4.740 -0.000 0.000 0.303 161 N C -1.239 173.893 175.510 -0.629 0.000 1.140 161 N CA -0.477 52.292 53.050 -0.468 0.000 0.788 161 N CB 2.401 40.440 38.487 -0.747 0.000 1.361 161 N HN 0.409 nan 8.380 nan 0.000 0.489 162 S N 0.472 115.743 115.700 -0.715 0.000 2.547 162 S HA 0.644 5.114 4.470 -0.000 0.000 0.281 162 S C -1.759 172.601 174.600 -0.399 0.000 1.118 162 S CA -0.723 57.260 58.200 -0.362 0.000 0.947 162 S CB 0.747 63.896 63.200 -0.085 0.000 1.053 162 S HN 0.411 nan 8.310 nan 0.000 0.482 163 W N 2.936 124.322 121.300 0.143 0.000 2.736 163 W HA 0.375 5.035 4.660 -0.000 0.000 0.335 163 W C 0.361 176.966 176.519 0.143 0.000 1.059 163 W CA -0.813 56.631 57.345 0.164 0.000 1.226 163 W CB 1.651 31.204 29.460 0.154 0.000 1.416 163 W HN 0.757 nan 8.180 nan 0.000 0.505 164 T N -1.350 113.414 114.554 0.351 0.000 2.881 164 T HA 0.270 4.620 4.350 -0.000 0.000 0.278 164 T C 0.019 174.872 174.700 0.256 0.000 0.982 164 T CA -0.612 61.627 62.100 0.231 0.000 0.989 164 T CB 1.635 70.585 68.868 0.136 0.000 1.058 164 T HN 0.173 nan 8.240 nan 0.000 0.529 165 D N 0.413 120.911 120.400 0.164 0.000 2.383 165 D HA 0.138 4.777 4.640 -0.000 0.000 0.248 165 D C 0.324 176.631 176.300 0.012 0.000 1.170 165 D CA -0.375 53.712 54.000 0.144 0.000 0.977 165 D CB 0.474 41.317 40.800 0.071 0.000 1.120 165 D HN 0.715 nan 8.370 nan 0.000 0.481 166 Q N 0.811 120.548 119.800 -0.105 0.000 2.269 166 Q HA -0.081 4.259 4.340 -0.000 0.000 0.300 166 Q C -0.357 175.450 176.000 -0.322 0.000 1.070 166 Q CA 0.066 55.517 55.803 -0.587 0.000 0.957 166 Q CB 0.462 28.914 28.738 -0.477 0.000 1.131 166 Q HN 0.208 nan 8.270 nan 0.000 0.377 167 D N 1.978 122.165 120.400 -0.354 0.000 2.434 167 D HA -0.058 4.582 4.640 -0.000 0.000 0.252 167 D C 0.765 176.967 176.300 -0.163 0.000 1.185 167 D CA 0.416 54.296 54.000 -0.200 0.000 0.886 167 D CB 0.939 41.627 40.800 -0.187 0.000 1.148 167 D HN 0.694 nan 8.370 nan 0.000 0.483 168 S N 3.693 119.331 115.700 -0.102 0.000 2.447 168 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 168 S C 1.503 176.054 174.600 -0.082 0.000 1.006 168 S CA 0.713 58.864 58.200 -0.081 0.000 0.957 168 S CB 0.091 63.268 63.200 -0.039 0.000 0.773 168 S HN 0.467 nan 8.310 nan 0.000 0.507 169 K N 1.386 121.738 120.400 -0.080 0.000 2.062 169 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 169 K C 0.945 177.495 176.600 -0.085 0.000 1.051 169 K CA 1.497 57.742 56.287 -0.070 0.000 0.941 169 K CB -0.106 32.359 32.500 -0.058 0.000 0.719 169 K HN 0.666 nan 8.250 nan 0.000 0.440 170 D N -2.223 118.113 120.400 -0.108 0.000 2.538 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 170 D C -0.230 175.972 176.300 -0.163 0.000 1.297 170 D CA -0.182 53.748 54.000 -0.117 0.000 0.804 170 D CB 0.574 41.321 40.800 -0.088 0.000 1.122 170 D HN -0.138 nan 8.370 nan 0.000 0.519 171 S N -0.591 114.988 115.700 -0.202 0.000 3.476 171 S HA -0.180 4.290 4.470 -0.000 0.000 0.309 171 S C 0.652 175.090 174.600 -0.269 0.000 1.222 171 S CA 1.190 59.231 58.200 -0.265 0.000 0.922 171 S CB -2.215 60.817 63.200 -0.280 0.000 1.023 171 S HN 0.868 nan 8.310 nan 0.000 0.591 172 T N -1.549 112.858 114.554 -0.244 0.000 2.880 172 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 172 T C -0.308 174.101 174.700 -0.486 0.000 0.990 172 T CA -0.548 61.447 62.100 -0.176 0.000 0.938 172 T CB 0.883 69.700 68.868 -0.084 0.000 1.206 172 T HN 0.164 nan 8.240 nan 0.000 0.573 173 Y N -0.930 119.146 120.300 -0.373 0.000 2.536 173 Y HA 0.647 5.197 4.550 -0.000 0.000 0.347 173 Y C 0.278 175.717 175.900 -0.770 0.000 1.000 173 Y CA -0.805 56.967 58.100 -0.545 0.000 1.051 173 Y CB 2.756 40.812 38.460 -0.673 0.000 1.259 173 Y HN 0.751 nan 8.280 nan 0.000 0.468 174 S N 3.170 118.792 115.700 -0.129 0.000 2.570 174 S HA 0.744 5.213 4.470 -0.000 0.000 0.286 174 S C -1.272 173.526 174.600 0.329 0.000 1.099 174 S CA -0.879 57.388 58.200 0.112 0.000 0.913 174 S CB 1.852 65.104 63.200 0.086 0.000 1.085 174 S HN 0.666 nan 8.310 nan 0.000 0.480 175 M N 1.875 121.735 119.600 0.433 0.000 2.484 175 M HA 0.631 5.111 4.480 -0.000 0.000 0.289 175 M C -1.634 174.781 176.300 0.193 0.000 1.206 175 M CA -0.333 55.116 55.300 0.248 0.000 0.892 175 M CB 2.110 34.887 32.600 0.295 0.000 1.712 175 M HN 0.598 nan 8.290 nan 0.000 0.462 176 S N 1.970 117.694 115.700 0.040 0.000 2.502 176 S HA 0.704 5.174 4.470 -0.000 0.000 0.304 176 S C -1.470 173.081 174.600 -0.083 0.000 1.097 176 S CA -0.431 57.822 58.200 0.088 0.000 1.045 176 S CB 1.749 65.059 63.200 0.184 0.000 1.019 176 S HN 0.736 nan 8.310 nan 0.000 0.481 177 S N 3.050 118.739 115.700 -0.018 0.000 2.561 177 S HA 0.721 5.191 4.470 -0.000 0.000 0.303 177 S C -1.143 173.578 174.600 0.202 0.000 1.110 177 S CA -0.381 57.882 58.200 0.105 0.000 1.034 177 S CB 1.243 64.595 63.200 0.254 0.000 1.010 177 S HN 0.749 nan 8.310 nan 0.000 0.482 178 T N 4.863 119.446 114.554 0.047 0.000 2.841 178 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 178 T C -1.098 173.391 174.700 -0.351 0.000 0.991 178 T CA -0.455 61.577 62.100 -0.113 0.000 0.966 178 T CB 1.191 69.984 68.868 -0.126 0.000 0.962 178 T HN 0.532 nan 8.240 nan 0.000 0.438 179 L N 3.758 124.560 121.223 -0.702 0.000 2.265 179 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 179 L C -0.371 176.247 176.870 -0.420 0.000 1.033 179 L CA 0.215 54.586 54.840 -0.782 0.000 0.814 179 L CB 0.887 42.133 42.059 -1.355 0.000 1.203 179 L HN 0.576 nan 8.230 nan 0.000 0.423 180 T N 6.654 121.046 114.554 -0.269 0.000 2.779 180 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 180 T C -0.175 174.458 174.700 -0.111 0.000 0.987 180 T CA -0.259 61.737 62.100 -0.173 0.000 0.966 180 T CB 0.850 69.641 68.868 -0.129 0.000 0.933 180 T HN 0.501 nan 8.240 nan 0.000 0.442 181 L N 1.673 122.852 121.223 -0.073 0.000 2.250 181 L HA 0.694 5.034 4.340 -0.000 0.000 0.252 181 L C 0.799 177.674 176.870 0.008 0.000 1.054 181 L CA -1.341 53.499 54.840 0.000 0.000 0.856 181 L CB 1.845 43.957 42.059 0.089 0.000 1.443 181 L HN 0.616 nan 8.230 nan 0.000 0.427 182 T N -3.517 111.064 114.554 0.045 0.000 2.874 182 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 182 T C 0.731 175.479 174.700 0.079 0.000 0.994 182 T CA -0.618 61.505 62.100 0.040 0.000 1.015 182 T CB 1.550 70.443 68.868 0.042 0.000 1.028 182 T HN 0.686 nan 8.240 nan 0.000 0.523 183 K N 0.250 120.687 120.400 0.063 0.000 2.063 183 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 183 K C 1.332 178.018 176.600 0.143 0.000 1.048 183 K CA 1.848 58.197 56.287 0.104 0.000 0.928 183 K CB -0.346 32.192 32.500 0.063 0.000 0.713 183 K HN 0.600 nan 8.250 nan 0.000 0.442 184 D N 0.864 121.321 120.400 0.094 0.000 2.144 184 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 184 D C 1.754 178.111 176.300 0.094 0.000 0.984 184 D CA 1.153 55.198 54.000 0.075 0.000 0.834 184 D CB -0.046 40.782 40.800 0.046 0.000 0.955 184 D HN 0.398 nan 8.370 nan 0.000 0.465 185 E N -0.509 119.773 120.200 0.137 0.000 2.031 185 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 185 E C 2.024 178.815 176.600 0.318 0.000 0.994 185 E CA 0.629 57.152 56.400 0.206 0.000 0.800 185 E CB -0.220 29.604 29.700 0.207 0.000 0.752 185 E HN 0.302 nan 8.360 nan 0.000 0.447 186 Y N 2.177 122.591 120.300 0.190 0.000 2.114 186 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 186 Y C 1.749 177.794 175.900 0.242 0.000 1.165 186 Y CA 1.848 60.087 58.100 0.231 0.000 1.148 186 Y CB -0.047 38.442 38.460 0.048 0.000 0.972 186 Y HN 0.005 nan 8.280 nan 0.000 0.504 187 E N -0.446 119.798 120.200 0.072 0.000 2.478 187 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 187 E C 2.106 178.657 176.600 -0.082 0.000 1.046 187 E CA 0.200 56.576 56.400 -0.041 0.000 0.870 187 E CB -0.059 29.671 29.700 0.050 0.000 0.818 187 E HN 0.499 nan 8.360 nan 0.000 0.527 188 R N -0.044 120.388 120.500 -0.114 0.000 2.161 188 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 188 R C 0.327 176.337 176.300 -0.483 0.000 1.055 188 R CA 0.576 56.492 56.100 -0.307 0.000 0.996 188 R CB 0.238 30.279 30.300 -0.431 0.000 0.901 188 R HN 0.231 nan 8.270 nan 0.000 0.456 189 H N -1.954 117.086 119.070 -0.051 0.000 2.630 189 H HA 0.180 4.736 4.556 -0.000 0.000 0.343 189 H C 0.383 175.638 175.328 -0.122 0.000 1.232 189 H CA -0.628 55.347 56.048 -0.122 0.000 1.294 189 H CB 1.276 30.898 29.762 -0.233 0.000 1.746 189 H HN -0.155 nan 8.280 nan 0.000 0.593 190 N N -0.520 118.151 118.700 -0.050 0.000 2.684 190 N HA -0.013 4.727 4.740 -0.000 0.000 0.220 190 N C -0.393 175.065 175.510 -0.086 0.000 1.037 190 N CA 0.487 53.516 53.050 -0.034 0.000 0.975 190 N CB 0.447 38.915 38.487 -0.031 0.000 1.426 190 N HN 0.514 nan 8.380 nan 0.000 0.450 191 S N -0.403 115.151 115.700 -0.244 0.000 2.499 191 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 191 S C -1.171 173.074 174.600 -0.592 0.000 1.219 191 S CA -0.573 57.455 58.200 -0.287 0.000 1.062 191 S CB 0.566 63.655 63.200 -0.185 0.000 0.978 191 S HN 0.215 nan 8.310 nan 0.000 0.489 192 Y N 1.002 121.047 120.300 -0.424 0.000 2.361 192 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 192 Y C 0.331 176.064 175.900 -0.280 0.000 0.965 192 Y CA -0.573 57.310 58.100 -0.362 0.000 1.091 192 Y CB 2.560 40.662 38.460 -0.596 0.000 1.182 192 Y HN 0.737 nan 8.280 nan 0.000 0.450 193 T N 2.158 116.733 114.554 0.035 0.000 2.893 193 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 193 T C -1.396 173.169 174.700 -0.225 0.000 1.027 193 T CA -0.608 61.451 62.100 -0.068 0.000 0.988 193 T CB 1.387 70.198 68.868 -0.095 0.000 1.043 193 T HN 0.711 nan 8.240 nan 0.000 0.461 194 c N 3.286 121.617 118.600 -0.448 0.000 2.301 194 c HA 0.636 5.206 4.570 -0.000 0.000 0.323 194 c C -0.161 173.662 174.090 -0.444 0.000 1.265 194 c CA -0.418 55.408 56.329 -0.837 0.000 1.503 194 c CB -0.627 41.361 42.510 -0.870 0.000 2.195 194 c HN 1.013 nan 8.230 nan 0.000 0.477 195 E N 3.811 123.778 120.200 -0.388 0.000 2.155 195 E HA 0.659 5.009 4.350 -0.000 0.000 0.264 195 E C -0.771 175.709 176.600 -0.199 0.000 0.886 195 E CA -0.227 56.038 56.400 -0.225 0.000 0.752 195 E CB 1.572 31.180 29.700 -0.155 0.000 1.133 195 E HN 0.886 nan 8.360 nan 0.000 0.414 196 A N 3.501 126.225 122.820 -0.162 0.000 2.303 196 A HA 0.528 4.848 4.320 -0.000 0.000 0.320 196 A C -0.499 177.035 177.584 -0.084 0.000 1.192 196 A CA -0.541 51.413 52.037 -0.139 0.000 0.821 196 A CB 1.568 20.465 19.000 -0.172 0.000 1.188 196 A HN 0.524 nan 8.150 nan 0.000 0.492 197 T N 3.234 117.754 114.554 -0.057 0.000 2.770 197 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 197 T C -0.655 174.058 174.700 0.022 0.000 0.988 197 T CA -0.062 62.025 62.100 -0.021 0.000 0.957 197 T CB 0.244 69.095 68.868 -0.028 0.000 0.930 197 T HN 0.704 nan 8.240 nan 0.000 0.443 198 H N 1.814 120.836 119.070 -0.080 0.000 2.961 198 H HA 0.329 4.885 4.556 -0.000 0.000 0.371 198 H C 0.768 176.080 175.328 -0.027 0.000 1.190 198 H CA -0.697 55.308 56.048 -0.071 0.000 1.138 198 H CB 1.990 31.692 29.762 -0.100 0.000 1.816 198 H HN 0.576 nan 8.280 nan 0.000 0.551 199 K N 0.971 121.081 120.400 -0.483 0.000 2.160 199 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 199 K C 1.323 177.903 176.600 -0.032 0.000 1.047 199 K CA 2.206 58.348 56.287 -0.243 0.000 0.930 199 K CB -0.055 32.260 32.500 -0.309 0.000 0.720 199 K HN 0.683 nan 8.250 nan 0.000 0.450 200 T N -2.056 112.590 114.554 0.153 0.000 2.977 200 T HA -0.064 4.286 4.350 -0.000 0.000 0.271 200 T C 0.915 175.678 174.700 0.105 0.000 1.105 200 T CA 0.771 62.985 62.100 0.190 0.000 1.116 200 T CB -0.019 69.024 68.868 0.292 0.000 0.878 200 T HN 0.110 nan 8.240 nan 0.000 0.509 201 S N -0.103 115.645 115.700 0.079 0.000 2.533 201 S HA 0.441 4.911 4.470 -0.000 0.000 0.271 201 S C 0.945 175.557 174.600 0.020 0.000 1.143 201 S CA -0.103 58.122 58.200 0.043 0.000 0.891 201 S CB 1.612 64.836 63.200 0.040 0.000 1.105 201 S HN 0.359 nan 8.310 nan 0.000 0.468 202 T N 0.564 115.124 114.554 0.009 0.000 2.995 202 T HA 0.094 4.444 4.350 -0.000 0.000 0.269 202 T C 0.823 175.521 174.700 -0.004 0.000 1.091 202 T CA 0.896 62.996 62.100 -0.001 0.000 1.128 202 T CB -0.531 68.336 68.868 -0.002 0.000 0.891 202 T HN 0.796 nan 8.240 nan 0.000 0.492 203 S N 3.079 118.778 115.700 -0.001 0.000 2.457 203 S HA 0.552 5.022 4.470 -0.000 0.000 0.289 203 S C -2.642 171.952 174.600 -0.010 0.000 1.163 203 S CA -1.708 56.488 58.200 -0.007 0.000 1.078 203 S CB 1.151 64.348 63.200 -0.006 0.000 0.987 203 S HN 0.247 nan 8.310 nan 0.000 0.482 204 P HA 0.209 nan 4.420 nan 0.000 0.269 204 P C -0.581 176.696 177.300 -0.039 0.000 1.209 204 P CA -0.365 62.716 63.100 -0.032 0.000 0.776 204 P CB 0.517 32.190 31.700 -0.044 0.000 0.876 205 I N 2.118 122.658 120.570 -0.050 0.000 2.396 205 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 205 I C 0.228 176.297 176.117 -0.079 0.000 1.056 205 I CA -0.542 60.724 61.300 -0.055 0.000 1.365 205 I CB 0.952 38.916 38.000 -0.060 0.000 1.407 205 I HN 0.023 nan 8.210 nan 0.000 0.509 206 V N 7.455 127.328 119.914 -0.069 0.000 2.417 206 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 206 V C -0.050 176.000 176.094 -0.075 0.000 1.024 206 V CA -0.787 61.462 62.300 -0.084 0.000 0.861 206 V CB 1.583 33.366 31.823 -0.067 0.000 0.985 206 V HN 0.540 nan 8.190 nan 0.000 0.436 207 K N 3.489 123.830 120.400 -0.099 0.000 2.376 207 K HA 0.790 5.109 4.320 -0.000 0.000 0.257 207 K C -0.524 176.046 176.600 -0.050 0.000 0.939 207 K CA -0.270 55.978 56.287 -0.067 0.000 0.809 207 K CB 2.227 34.678 32.500 -0.081 0.000 1.121 207 K HN 0.933 nan 8.250 nan 0.000 0.425 208 S N 1.178 116.886 115.700 0.014 0.000 2.643 208 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 208 S C -1.030 173.664 174.600 0.157 0.000 1.166 208 S CA -0.987 57.225 58.200 0.020 0.000 0.815 208 S CB 1.319 64.485 63.200 -0.056 0.000 1.139 208 S HN 0.481 nan 8.310 nan 0.000 0.472 209 F N -1.191 118.820 119.950 0.102 0.000 2.693 209 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 209 F C -1.686 174.205 175.800 0.150 0.000 1.129 209 F CA -0.969 57.092 58.000 0.102 0.000 0.948 209 F CB 1.045 40.103 39.000 0.096 0.000 1.315 209 F HN 0.554 nan 8.300 nan 0.000 0.447 210 N N 1.668 120.558 118.700 0.317 0.000 2.321 210 N HA 0.369 5.109 4.740 -0.000 0.000 0.299 210 N C 0.191 175.890 175.510 0.315 0.000 1.048 210 N CA -0.774 52.402 53.050 0.210 0.000 0.836 210 N CB 2.630 41.177 38.487 0.100 0.000 1.269 210 N HN 0.730 nan 8.380 nan 0.000 0.486 211 R N 0.630 121.299 120.500 0.283 0.000 2.237 211 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 211 R C 1.016 177.391 176.300 0.126 0.000 1.080 211 R CA 0.903 57.136 56.100 0.221 0.000 0.995 211 R CB -0.227 30.143 30.300 0.118 0.000 0.875 211 R HN 0.673 nan 8.270 nan 0.000 0.462 212 N N 0.631 119.389 118.700 0.097 0.000 2.485 212 N HA -0.074 4.666 4.740 -0.000 0.000 0.199 212 N C -0.168 175.381 175.510 0.065 0.000 1.236 212 N CA 0.062 53.149 53.050 0.061 0.000 0.852 212 N CB 0.305 38.816 38.487 0.039 0.000 1.018 212 N HN 0.176 nan 8.380 nan 0.000 0.457 213 E N 0.234 120.489 120.200 0.091 0.000 2.352 213 E HA 0.297 4.647 4.350 -0.000 0.000 0.280 213 E C -0.888 175.760 176.600 0.080 0.000 0.930 213 E CA -0.756 55.690 56.400 0.077 0.000 0.765 213 E CB 1.888 31.637 29.700 0.080 0.000 1.219 213 E HN 0.284 nan 8.360 nan 0.000 0.434 214 C N 0.000 119.331 119.300 0.052 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.038 59.018 0.034 0.000 1.963 214 C CB 0.000 27.755 27.740 0.024 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568