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 2if7_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTPLMVNGIL GESVTLPLEF PAGEKVNFIT WLFNETSLAF IVPHETKSPE DATA SEQUENCE IHVTNPKQGK RLNFTQSYSL QLSNLKMEDT GSYRAQISTK TSAKLSSYTL DATA SEQUENCE RILRQLRNIQ VTNHSQLFQN MTcELHLTcS VEDADDNVSF RWEALGNTLS DATA SEQUENCE SQPNLTVSWD PRISSEQDYT cIAENAVSNL SFSVSAQKLc E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.856 176.870 -0.024 0.000 1.165 3 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 3 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 4 T N -0.095 114.441 114.554 -0.030 0.000 3.349 4 T HA 0.518 4.868 4.350 -0.000 0.000 0.169 4 T C -2.167 172.529 174.700 -0.008 0.000 0.938 4 T CA 0.101 62.187 62.100 -0.023 0.000 1.017 4 T CB -0.578 68.267 68.868 -0.038 0.000 1.476 4 T HN 0.489 nan 8.240 nan 0.000 0.327 5 P HA 0.636 nan 4.420 nan 0.000 0.310 5 P C -1.409 175.874 177.300 -0.028 0.000 1.309 5 P CA -0.729 62.353 63.100 -0.030 0.000 0.769 5 P CB 0.746 32.457 31.700 0.017 0.000 1.327 6 L N 1.387 122.569 121.223 -0.067 0.000 2.270 6 L HA 0.240 4.579 4.340 -0.000 0.000 0.286 6 L C 0.452 177.372 176.870 0.083 0.000 1.059 6 L CA -0.658 54.171 54.840 -0.019 0.000 0.839 6 L CB -0.233 41.774 42.059 -0.086 0.000 1.221 6 L HN 0.256 nan 8.230 nan 0.000 0.431 7 M N 4.764 124.407 119.600 0.072 0.000 2.261 7 M HA 0.242 4.722 4.480 -0.000 0.000 0.350 7 M C -0.827 175.530 176.300 0.096 0.000 1.343 7 M CA 0.388 55.740 55.300 0.086 0.000 1.003 7 M CB -0.261 32.373 32.600 0.057 0.000 1.848 7 M HN 0.267 nan 8.290 nan 0.000 0.456 8 V N 3.909 123.885 119.914 0.102 0.000 2.638 8 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 8 V C -0.331 175.785 176.094 0.036 0.000 1.052 8 V CA -0.811 61.532 62.300 0.072 0.000 0.885 8 V CB 2.222 34.093 31.823 0.080 0.000 0.999 8 V HN 0.924 nan 8.190 nan 0.000 0.424 9 N N 2.754 121.462 118.700 0.014 0.000 2.485 9 N HA 0.567 5.307 4.740 -0.000 0.000 0.243 9 N C 0.101 175.597 175.510 -0.022 0.000 0.987 9 N CA -0.290 52.761 53.050 0.001 0.000 0.940 9 N CB 1.618 40.105 38.487 -0.000 0.000 1.122 9 N HN 0.897 nan 8.380 nan 0.000 0.509 10 G N 1.945 110.727 108.800 -0.030 0.000 2.367 10 G HA2 0.488 4.448 3.960 -0.000 0.000 0.314 10 G HA3 0.488 4.448 3.960 -0.000 0.000 0.314 10 G C -0.132 174.747 174.900 -0.036 0.000 1.130 10 G CA -0.552 44.519 45.100 -0.049 0.000 0.864 10 G HN 0.482 nan 8.290 nan 0.000 0.486 11 I N 2.084 122.629 120.570 -0.041 0.000 2.342 11 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 11 I C 0.754 176.850 176.117 -0.035 0.000 1.010 11 I CA -0.627 60.653 61.300 -0.034 0.000 1.308 11 I CB 1.570 39.549 38.000 -0.035 0.000 1.400 11 I HN 0.217 nan 8.210 nan 0.000 0.488 12 L N 6.650 127.858 121.223 -0.026 0.000 2.678 12 L HA -0.118 4.222 4.340 -0.000 0.000 0.285 12 L C 1.354 178.206 176.870 -0.030 0.000 1.233 12 L CA 1.470 56.295 54.840 -0.024 0.000 0.920 12 L CB 0.087 42.137 42.059 -0.015 0.000 1.176 12 L HN 1.069 nan 8.230 nan 0.000 0.495 13 G N 3.024 111.803 108.800 -0.035 0.000 2.234 13 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 13 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 13 G C 0.408 175.281 174.900 -0.045 0.000 0.987 13 G CA 0.483 45.561 45.100 -0.037 0.000 0.625 13 G HN 0.653 nan 8.290 nan 0.000 0.532 14 E N -0.005 120.165 120.200 -0.050 0.000 2.803 14 E HA 0.673 5.023 4.350 -0.000 0.000 0.250 14 E C 0.704 177.257 176.600 -0.078 0.000 1.102 14 E CA -0.073 56.292 56.400 -0.058 0.000 1.017 14 E CB 1.123 30.791 29.700 -0.053 0.000 1.346 14 E HN 0.471 nan 8.360 nan 0.000 0.532 15 S N -0.807 114.840 115.700 -0.087 0.000 2.798 15 S HA 0.750 5.220 4.470 -0.000 0.000 0.312 15 S C -0.618 173.907 174.600 -0.126 0.000 1.122 15 S CA -0.582 57.548 58.200 -0.117 0.000 0.949 15 S CB 1.599 64.726 63.200 -0.121 0.000 1.235 15 S HN 0.554 nan 8.310 nan 0.000 0.552 16 V N -1.177 118.638 119.914 -0.166 0.000 2.903 16 V HA 0.713 4.833 4.120 -0.000 0.000 0.289 16 V C -0.495 175.458 176.094 -0.235 0.000 1.355 16 V CA 0.021 62.215 62.300 -0.177 0.000 0.953 16 V CB 1.018 32.727 31.823 -0.189 0.000 1.102 16 V HN 1.472 nan 8.190 nan 0.000 0.435 17 T N 3.534 117.967 114.554 -0.202 0.000 2.936 17 T HA 0.840 5.190 4.350 -0.000 0.000 0.282 17 T C -0.503 174.039 174.700 -0.263 0.000 1.003 17 T CA -0.834 61.121 62.100 -0.243 0.000 1.005 17 T CB 1.649 70.420 68.868 -0.161 0.000 1.097 17 T HN 1.045 nan 8.240 nan 0.000 0.532 18 L N 2.388 123.416 121.223 -0.326 0.000 2.406 18 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 18 L C -2.491 174.352 176.870 -0.046 0.000 0.982 18 L CA -2.281 52.346 54.840 -0.355 0.000 0.843 18 L CB 2.415 43.967 42.059 -0.844 0.000 1.225 18 L HN 0.562 nan 8.230 nan 0.000 0.412 19 P HA 0.286 nan 4.420 nan 0.000 0.284 19 P C -0.770 176.776 177.300 0.410 0.000 1.253 19 P CA -0.333 62.914 63.100 0.244 0.000 0.800 19 P CB 1.833 33.642 31.700 0.182 0.000 0.961 20 L N 2.458 123.910 121.223 0.381 0.000 2.375 20 L HA 0.398 4.738 4.340 -0.000 0.000 0.268 20 L C 0.682 177.716 176.870 0.274 0.000 1.058 20 L CA -0.598 54.478 54.840 0.393 0.000 0.803 20 L CB 1.086 43.427 42.059 0.470 0.000 1.212 20 L HN 0.281 nan 8.230 nan 0.000 0.451 21 E N 3.212 123.570 120.200 0.263 0.000 2.220 21 E HA 0.463 4.813 4.350 -0.000 0.000 0.256 21 E C -1.230 175.532 176.600 0.269 0.000 0.881 21 E CA -0.206 56.296 56.400 0.171 0.000 0.766 21 E CB 2.199 31.967 29.700 0.113 0.000 1.187 21 E HN 0.413 nan 8.360 nan 0.000 0.419 22 F N 0.732 120.708 119.950 0.043 0.000 2.877 22 F HA 0.599 5.126 4.527 -0.000 0.000 0.319 22 F C -2.015 173.799 175.800 0.023 0.000 1.174 22 F CA -1.276 56.737 58.000 0.022 0.000 0.903 22 F CB 0.291 39.296 39.000 0.008 0.000 1.357 22 F HN 0.020 nan 8.300 nan 0.000 0.472 23 P HA 0.295 nan 4.420 nan 0.000 0.232 23 P C 0.803 178.201 177.300 0.164 0.000 1.170 23 P CA 1.374 64.706 63.100 0.387 0.000 0.824 23 P CB 0.411 32.325 31.700 0.356 0.000 0.896 24 A N -1.037 121.834 122.820 0.084 0.000 3.420 24 A HA -0.089 4.231 4.320 -0.000 0.000 0.269 24 A C 1.356 178.964 177.584 0.040 0.000 1.122 24 A CA 2.143 54.209 52.037 0.048 0.000 1.023 24 A CB -1.888 17.141 19.000 0.048 0.000 1.099 24 A HN 0.656 nan 8.150 nan 0.000 0.860 25 G N -2.481 106.350 108.800 0.050 0.000 4.399 25 G HA2 0.164 4.124 3.960 -0.000 0.000 0.158 25 G HA3 0.164 4.124 3.960 -0.000 0.000 0.158 25 G C 0.008 174.925 174.900 0.028 0.000 1.911 25 G CA 0.462 45.581 45.100 0.031 0.000 0.926 25 G HN 0.576 nan 8.290 nan 0.000 0.292 26 E N 0.842 121.054 120.200 0.020 0.000 2.397 26 E HA 0.493 4.843 4.350 -0.000 0.000 0.254 26 E C -0.350 176.245 176.600 -0.008 0.000 1.231 26 E CA 0.168 56.563 56.400 -0.008 0.000 0.954 26 E CB 0.608 30.290 29.700 -0.031 0.000 1.024 26 E HN 0.160 nan 8.360 nan 0.000 0.481 27 K N 0.608 120.972 120.400 -0.059 0.000 2.316 27 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 27 K C -0.612 175.865 176.600 -0.204 0.000 0.934 27 K CA -0.857 55.374 56.287 -0.093 0.000 0.802 27 K CB 1.808 34.264 32.500 -0.073 0.000 1.171 27 K HN 0.371 nan 8.250 nan 0.000 0.426 28 V N 0.789 120.519 119.914 -0.307 0.000 2.465 28 V HA 0.348 4.468 4.120 -0.000 0.000 0.279 28 V C 0.553 176.354 176.094 -0.489 0.000 1.045 28 V CA -0.354 61.682 62.300 -0.440 0.000 0.938 28 V CB 1.113 32.570 31.823 -0.611 0.000 0.986 28 V HN 0.568 nan 8.190 nan 0.000 0.467 29 N N 3.745 122.039 118.700 -0.677 0.000 2.336 29 N HA 0.212 4.952 4.740 -0.000 0.000 0.177 29 N C -0.070 174.836 175.510 -1.005 0.000 1.018 29 N CA 1.211 53.699 53.050 -0.936 0.000 0.878 29 N CB -0.083 37.567 38.487 -1.395 0.000 0.997 29 N HN 0.818 nan 8.380 nan 0.000 0.433 30 F N -0.903 118.836 119.950 -0.351 0.000 2.711 30 F HA 0.626 5.153 4.527 -0.000 0.000 0.313 30 F C -0.937 174.546 175.800 -0.529 0.000 1.141 30 F CA -1.301 56.371 58.000 -0.548 0.000 0.941 30 F CB 1.183 39.747 39.000 -0.727 0.000 1.349 30 F HN -0.366 nan 8.300 nan 0.000 0.464 31 I N 0.637 120.969 120.570 -0.396 0.000 2.582 31 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 31 I C -1.147 174.793 176.117 -0.295 0.000 1.066 31 I CA -0.578 60.509 61.300 -0.354 0.000 1.053 31 I CB 2.778 40.529 38.000 -0.415 0.000 1.241 31 I HN 0.685 nan 8.210 nan 0.000 0.421 32 T N 3.221 117.671 114.554 -0.174 0.000 2.809 32 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 32 T C -1.152 173.523 174.700 -0.042 0.000 0.992 32 T CA -0.454 61.648 62.100 0.003 0.000 0.957 32 T CB 0.664 69.605 68.868 0.122 0.000 0.942 32 T HN 0.312 nan 8.240 nan 0.000 0.439 33 W N 3.507 124.886 121.300 0.132 0.000 2.331 33 W HA 0.587 5.247 4.660 -0.000 0.000 0.306 33 W C -0.392 176.249 176.519 0.204 0.000 1.162 33 W CA -0.794 56.677 57.345 0.209 0.000 1.232 33 W CB 0.642 30.291 29.460 0.314 0.000 1.235 33 W HN 0.410 nan 8.180 nan 0.000 0.479 34 L N 4.266 125.748 121.223 0.430 0.000 2.331 34 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 34 L C -0.780 176.266 176.870 0.295 0.000 1.022 34 L CA -1.136 53.878 54.840 0.290 0.000 0.812 34 L CB 1.144 43.306 42.059 0.170 0.000 1.257 34 L HN 0.200 nan 8.230 nan 0.000 0.435 35 F N 3.469 123.397 119.950 -0.038 0.000 2.539 35 F HA 0.434 4.961 4.527 0.000 0.000 0.328 35 F C 0.528 176.238 175.800 -0.150 0.000 1.148 35 F CA -0.663 57.177 58.000 -0.267 0.000 0.940 35 F CB 0.396 39.174 39.000 -0.369 0.000 1.194 35 F HN 0.608 nan 8.300 nan 0.000 0.438 36 N N 2.825 121.183 118.700 -0.571 0.000 1.414 36 N HA -0.341 4.399 4.740 -0.000 0.000 0.142 36 N C 0.976 176.348 175.510 -0.231 0.000 0.587 36 N CA 2.061 54.825 53.050 -0.476 0.000 1.068 36 N CB -0.587 37.453 38.487 -0.745 0.000 1.317 36 N HN 0.673 nan 8.380 nan 0.000 0.463 37 E N 1.431 121.503 120.200 -0.212 0.000 2.435 37 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 37 E C 0.688 177.258 176.600 -0.051 0.000 1.029 37 E CA 0.743 57.081 56.400 -0.103 0.000 0.865 37 E CB 0.026 29.673 29.700 -0.089 0.000 0.833 37 E HN 0.630 nan 8.360 nan 0.000 0.510 38 T N -3.756 110.779 114.554 -0.032 0.000 2.910 38 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 38 T C -0.041 174.709 174.700 0.083 0.000 1.050 38 T CA -0.816 61.304 62.100 0.033 0.000 1.011 38 T CB 1.735 70.642 68.868 0.065 0.000 1.195 38 T HN -0.123 nan 8.240 nan 0.000 0.540 39 S N -0.158 115.600 115.700 0.098 0.000 2.578 39 S HA 0.567 5.037 4.470 -0.000 0.000 0.283 39 S C 0.550 175.261 174.600 0.185 0.000 1.195 39 S CA -0.926 57.359 58.200 0.142 0.000 1.050 39 S CB 0.530 63.794 63.200 0.106 0.000 1.012 39 S HN 0.687 nan 8.310 nan 0.000 0.511 40 L N 2.587 123.964 121.223 0.256 0.000 2.349 40 L HA 0.561 4.901 4.340 -0.000 0.000 0.200 40 L C 0.636 177.684 176.870 0.297 0.000 1.064 40 L CA 0.355 55.358 54.840 0.272 0.000 0.821 40 L CB 0.155 42.410 42.059 0.327 0.000 1.027 40 L HN 0.780 nan 8.230 nan 0.000 0.476 41 A N -0.965 122.063 122.820 0.348 0.000 2.547 41 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 41 A C -1.907 175.847 177.584 0.283 0.000 1.056 41 A CA -0.358 51.863 52.037 0.307 0.000 0.688 41 A CB 1.090 20.280 19.000 0.317 0.000 1.282 41 A HN -0.020 nan 8.150 nan 0.000 0.400 42 F N 2.237 122.230 119.950 0.072 0.000 2.420 42 F HA 0.768 5.295 4.527 -0.000 0.000 0.342 42 F C -0.473 175.315 175.800 -0.021 0.000 1.113 42 F CA -1.036 56.979 58.000 0.024 0.000 1.059 42 F CB 1.029 40.052 39.000 0.038 0.000 1.128 42 F HN 0.426 nan 8.300 nan 0.000 0.475 43 I N 6.640 126.890 120.570 -0.533 0.000 2.418 43 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 43 I C -1.147 174.614 176.117 -0.594 0.000 1.008 43 I CA -0.996 60.022 61.300 -0.471 0.000 1.104 43 I CB 1.921 39.655 38.000 -0.442 0.000 1.264 43 I HN 0.174 nan 8.210 nan 0.000 0.438 44 V N 8.224 127.901 119.914 -0.395 0.000 2.275 44 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 44 V C -2.233 173.595 176.094 -0.444 0.000 1.028 44 V CA -1.680 60.411 62.300 -0.349 0.000 0.810 44 V CB 0.843 32.595 31.823 -0.119 0.000 1.043 44 V HN 0.535 nan 8.190 nan 0.000 0.453 45 P HA 0.318 nan 4.420 nan 0.000 0.275 45 P C -0.858 176.166 177.300 -0.460 0.000 1.228 45 P CA -0.150 62.688 63.100 -0.437 0.000 0.786 45 P CB 0.391 31.758 31.700 -0.555 0.000 0.927 46 H N 0.770 119.869 119.070 0.047 0.000 2.762 46 H HA 0.154 4.710 4.556 -0.000 0.000 0.310 46 H C 0.976 176.354 175.328 0.084 0.000 1.004 46 H CA -0.398 55.677 56.048 0.046 0.000 1.267 46 H CB 1.051 30.838 29.762 0.042 0.000 1.437 46 H HN 0.367 nan 8.280 nan 0.000 0.498 47 E N 1.465 121.756 120.200 0.152 0.000 2.085 47 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 47 E C 1.751 178.423 176.600 0.120 0.000 0.994 47 E CA 1.878 58.359 56.400 0.136 0.000 0.801 47 E CB -0.272 29.487 29.700 0.098 0.000 0.743 47 E HN 0.722 nan 8.360 nan 0.000 0.453 48 T N -1.768 112.858 114.554 0.120 0.000 3.055 48 T HA 0.050 4.400 4.350 -0.000 0.000 0.265 48 T C 1.163 175.905 174.700 0.070 0.000 1.111 48 T CA 0.866 63.015 62.100 0.082 0.000 1.118 48 T CB 0.552 69.460 68.868 0.067 0.000 0.909 48 T HN 0.032 nan 8.240 nan 0.000 0.501 49 K N 0.597 121.064 120.400 0.111 0.000 1.726 49 K HA 0.467 4.787 4.320 -0.000 0.000 0.278 49 K C -0.918 175.755 176.600 0.121 0.000 0.842 49 K CA -0.316 56.008 56.287 0.061 0.000 0.597 49 K CB 1.206 33.667 32.500 -0.066 0.000 2.677 49 K HN 0.195 nan 8.250 nan 0.000 0.945 50 S N 0.942 116.702 115.700 0.100 0.000 2.681 50 S HA 0.649 5.119 4.470 -0.000 0.000 0.299 50 S C -2.771 171.998 174.600 0.282 0.000 1.113 50 S CA -1.336 56.953 58.200 0.149 0.000 1.013 50 S CB 1.678 64.925 63.200 0.080 0.000 1.076 50 S HN 0.350 nan 8.310 nan 0.000 0.534 51 P HA 0.434 nan 4.420 nan 0.000 0.279 51 P C -1.208 176.180 177.300 0.147 0.000 1.252 51 P CA -0.491 62.758 63.100 0.248 0.000 0.811 51 P CB 0.402 32.308 31.700 0.343 0.000 1.035 52 E N 1.486 121.720 120.200 0.056 0.000 2.092 52 E HA 0.382 4.732 4.350 -0.000 0.000 0.271 52 E C -0.910 175.553 176.600 -0.229 0.000 0.919 52 E CA -0.359 55.994 56.400 -0.078 0.000 0.760 52 E CB -0.003 29.679 29.700 -0.030 0.000 1.106 52 E HN 0.328 nan 8.360 nan 0.000 0.408 53 I N 5.239 125.676 120.570 -0.221 0.000 2.388 53 I HA 0.189 4.359 4.170 -0.000 0.000 0.281 53 I C -0.683 175.347 176.117 -0.144 0.000 1.046 53 I CA -0.643 60.557 61.300 -0.167 0.000 1.187 53 I CB 0.595 38.567 38.000 -0.047 0.000 1.351 53 I HN 0.567 nan 8.210 nan 0.000 0.472 54 H N 4.739 123.876 119.070 0.110 0.000 2.761 54 H HA 0.229 4.785 4.556 -0.000 0.000 0.284 54 H C 0.004 175.420 175.328 0.148 0.000 1.105 54 H CA -0.411 55.718 56.048 0.134 0.000 1.352 54 H CB 1.207 31.063 29.762 0.156 0.000 1.423 54 H HN 0.376 nan 8.280 nan 0.000 0.464 55 V N 4.125 124.184 119.914 0.242 0.000 2.508 55 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 55 V C 0.991 177.195 176.094 0.182 0.000 1.041 55 V CA 0.434 62.870 62.300 0.227 0.000 1.016 55 V CB 0.845 32.796 31.823 0.213 0.000 0.984 55 V HN 1.020 nan 8.190 nan 0.000 0.478 56 T N 1.937 116.595 114.554 0.172 0.000 3.069 56 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 56 T C 0.510 175.270 174.700 0.100 0.000 1.053 56 T CA 0.090 62.261 62.100 0.119 0.000 0.964 56 T CB -0.344 68.589 68.868 0.109 0.000 1.005 56 T HN 0.623 nan 8.240 nan 0.000 0.532 57 N N 1.978 120.746 118.700 0.114 0.000 2.648 57 N HA 0.326 5.066 4.740 -0.000 0.000 0.261 57 N C -2.404 173.152 175.510 0.076 0.000 1.138 57 N CA -2.080 51.026 53.050 0.092 0.000 0.804 57 N CB 2.143 40.695 38.487 0.109 0.000 1.237 57 N HN -0.060 nan 8.380 nan 0.000 0.532 58 P HA -0.064 nan 4.420 nan 0.000 0.234 58 P C 1.052 178.371 177.300 0.032 0.000 1.167 58 P CA 0.433 63.562 63.100 0.048 0.000 0.763 58 P CB 0.751 32.477 31.700 0.042 0.000 0.835 59 K N 0.848 121.268 120.400 0.034 0.000 2.034 59 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 59 K C 0.946 177.547 176.600 0.001 0.000 1.051 59 K CA 1.361 57.661 56.287 0.023 0.000 0.931 59 K CB -1.120 31.402 32.500 0.037 0.000 0.715 59 K HN 0.096 nan 8.250 nan 0.000 0.446 60 Q N 0.128 119.922 119.800 -0.012 0.000 2.301 60 Q HA 0.180 4.520 4.340 -0.000 0.000 0.262 60 Q C 0.427 176.410 176.000 -0.027 0.000 1.168 60 Q CA 0.375 56.152 55.803 -0.043 0.000 0.908 60 Q CB 0.796 29.491 28.738 -0.072 0.000 1.348 60 Q HN 0.399 nan 8.270 nan 0.000 0.441 61 G N 1.981 110.764 108.800 -0.029 0.000 2.913 61 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.145 61 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.145 61 G C 0.521 175.404 174.900 -0.028 0.000 1.801 61 G CA -0.311 44.778 45.100 -0.018 0.000 1.033 61 G HN 0.481 nan 8.290 nan 0.000 0.495 62 K N 0.344 120.726 120.400 -0.030 0.000 2.585 62 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 62 K C 2.387 178.946 176.600 -0.069 0.000 1.037 62 K CA 0.311 56.575 56.287 -0.038 0.000 0.964 62 K CB -0.098 32.383 32.500 -0.031 0.000 0.787 62 K HN 0.305 nan 8.250 nan 0.000 0.488 63 R N 0.281 120.733 120.500 -0.079 0.000 2.092 63 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 63 R C 0.889 177.088 176.300 -0.169 0.000 1.119 63 R CA 0.247 56.281 56.100 -0.111 0.000 0.970 63 R CB -0.134 30.105 30.300 -0.101 0.000 0.864 63 R HN 0.014 nan 8.270 nan 0.000 0.440 64 L N 0.867 121.982 121.223 -0.180 0.000 2.395 64 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 64 L C -0.762 175.890 176.870 -0.364 0.000 1.133 64 L CA 0.456 55.116 54.840 -0.300 0.000 0.812 64 L CB 1.040 42.956 42.059 -0.237 0.000 1.125 64 L HN 0.071 nan 8.230 nan 0.000 0.452 65 N N 2.038 120.345 118.700 -0.656 0.000 3.046 65 N HA 0.613 5.353 4.740 -0.000 0.000 0.243 65 N C -1.977 172.958 175.510 -0.959 0.000 1.452 65 N CA -0.534 52.175 53.050 -0.570 0.000 0.882 65 N CB 1.233 39.545 38.487 -0.292 0.000 1.425 65 N HN 0.349 nan 8.380 nan 0.000 0.517 66 F N 0.411 120.317 119.950 -0.072 0.000 2.573 66 F HA 0.354 4.880 4.527 -0.000 0.000 0.316 66 F C 0.678 176.444 175.800 -0.057 0.000 1.148 66 F CA -0.737 57.233 58.000 -0.050 0.000 0.940 66 F CB 1.695 40.724 39.000 0.048 0.000 1.214 66 F HN 0.345 nan 8.300 nan 0.000 0.448 67 T N -1.542 113.067 114.554 0.091 0.000 2.701 67 T HA 0.056 4.406 4.350 -0.000 0.000 0.303 67 T C 1.039 175.694 174.700 -0.076 0.000 1.030 67 T CA -0.280 61.820 62.100 -0.000 0.000 1.010 67 T CB 0.735 69.599 68.868 -0.007 0.000 1.007 67 T HN 0.624 nan 8.240 nan 0.000 0.532 68 Q N 0.045 119.772 119.800 -0.120 0.000 2.297 68 Q HA -0.042 4.298 4.340 -0.000 0.000 0.208 68 Q C 2.048 177.808 176.000 -0.400 0.000 0.981 68 Q CA 1.537 57.208 55.803 -0.220 0.000 0.876 68 Q CB -0.615 28.047 28.738 -0.126 0.000 0.921 68 Q HN 0.766 nan 8.270 nan 0.000 0.446 69 S N -1.200 114.363 115.700 -0.229 0.000 2.614 69 S HA 0.069 4.539 4.470 -0.000 0.000 0.230 69 S C -0.652 174.012 174.600 0.106 0.000 0.952 69 S CA -0.265 57.873 58.200 -0.103 0.000 0.949 69 S CB -0.346 62.860 63.200 0.011 0.000 0.786 69 S HN 0.500 nan 8.310 nan 0.000 0.478 70 Y N 0.029 120.475 120.300 0.243 0.000 4.324 70 Y HA -0.214 4.336 4.550 -0.000 0.000 0.224 70 Y C 0.611 176.814 175.900 0.505 0.000 1.113 70 Y CA 0.405 58.697 58.100 0.319 0.000 1.887 70 Y CB -2.809 35.793 38.460 0.237 0.000 1.602 70 Y HN 0.162 nan 8.280 nan 0.000 0.654 71 S N 0.801 116.759 115.700 0.430 0.000 2.548 71 S HA 0.421 4.891 4.470 -0.000 0.000 0.277 71 S C 0.317 175.001 174.600 0.139 0.000 1.315 71 S CA -0.744 57.664 58.200 0.348 0.000 1.050 71 S CB 0.909 64.206 63.200 0.161 0.000 0.918 71 S HN 0.367 nan 8.310 nan 0.000 0.497 72 L N 4.774 125.831 121.223 -0.277 0.000 2.367 72 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 72 L C -0.305 176.182 176.870 -0.639 0.000 1.129 72 L CA -0.276 54.081 54.840 -0.804 0.000 0.839 72 L CB 0.324 41.360 42.059 -1.706 0.000 1.133 72 L HN 0.676 nan 8.230 nan 0.000 0.453 73 Q N 5.355 124.782 119.800 -0.623 0.000 2.310 73 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 73 Q C -1.500 174.232 176.000 -0.447 0.000 1.025 73 Q CA -0.777 54.754 55.803 -0.453 0.000 0.772 73 Q CB 2.353 30.911 28.738 -0.301 0.000 1.253 73 Q HN 0.638 nan 8.270 nan 0.000 0.450 74 L N 2.822 123.812 121.223 -0.390 0.000 2.275 74 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 74 L C 0.003 176.736 176.870 -0.228 0.000 1.046 74 L CA -0.406 54.246 54.840 -0.313 0.000 0.805 74 L CB 1.747 43.618 42.059 -0.315 0.000 1.193 74 L HN 0.944 nan 8.230 nan 0.000 0.426 75 S N 2.560 118.149 115.700 -0.185 0.000 2.747 75 S HA 0.382 4.852 4.470 -0.000 0.000 0.300 75 S C 0.064 174.597 174.600 -0.111 0.000 1.121 75 S CA -0.833 57.285 58.200 -0.137 0.000 0.995 75 S CB 1.331 64.459 63.200 -0.119 0.000 1.113 75 S HN 0.698 nan 8.310 nan 0.000 0.547 76 N N 0.769 119.417 118.700 -0.087 0.000 2.691 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.277 76 N C -0.722 174.746 175.510 -0.069 0.000 1.029 76 N CA 0.542 53.551 53.050 -0.068 0.000 0.798 76 N CB -1.317 37.136 38.487 -0.057 0.000 0.922 76 N HN 0.615 nan 8.380 nan 0.000 0.562 77 L N 0.494 121.672 121.223 -0.074 0.000 2.461 77 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 77 L C 1.171 178.015 176.870 -0.043 0.000 1.197 77 L CA 0.477 55.274 54.840 -0.070 0.000 0.836 77 L CB 0.366 42.380 42.059 -0.075 0.000 1.105 77 L HN 0.112 nan 8.230 nan 0.000 0.477 78 K N 1.906 122.287 120.400 -0.032 0.000 2.350 78 K HA 0.413 4.732 4.320 -0.000 0.000 0.241 78 K C 0.442 177.049 176.600 0.011 0.000 0.994 78 K CA -1.099 55.181 56.287 -0.010 0.000 0.839 78 K CB 1.643 34.138 32.500 -0.008 0.000 1.244 78 K HN 0.363 nan 8.250 nan 0.000 0.443 79 M N 1.346 120.959 119.600 0.021 0.000 2.149 79 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 79 M C 1.857 178.199 176.300 0.070 0.000 1.064 79 M CA 1.817 57.141 55.300 0.041 0.000 1.102 79 M CB -1.113 31.508 32.600 0.034 0.000 1.369 79 M HN 0.784 nan 8.290 nan 0.000 0.408 80 E N -0.608 119.633 120.200 0.068 0.000 2.401 80 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 80 E C 0.788 177.489 176.600 0.168 0.000 1.023 80 E CA 1.149 57.613 56.400 0.108 0.000 0.859 80 E CB -0.324 29.425 29.700 0.082 0.000 0.780 80 E HN 0.438 nan 8.360 nan 0.000 0.523 81 D N 1.030 121.493 120.400 0.106 0.000 2.277 81 D HA -0.025 4.614 4.640 -0.000 0.000 0.208 81 D C 0.294 176.771 176.300 0.295 0.000 0.962 81 D CA 0.547 54.601 54.000 0.090 0.000 0.865 81 D CB -0.156 40.637 40.800 -0.011 0.000 0.939 81 D HN 0.067 nan 8.370 nan 0.000 0.510 82 T N 0.547 115.250 114.554 0.249 0.000 2.939 82 T HA 0.361 4.711 4.350 -0.000 0.000 0.312 82 T C 0.658 175.598 174.700 0.400 0.000 1.064 82 T CA 1.038 63.298 62.100 0.267 0.000 1.136 82 T CB 0.624 69.589 68.868 0.160 0.000 1.035 82 T HN 0.390 nan 8.240 nan 0.000 0.538 83 G N 1.743 110.777 108.800 0.391 0.000 2.325 83 G HA2 0.216 4.176 3.960 -0.000 0.000 0.285 83 G HA3 0.216 4.176 3.960 -0.000 0.000 0.285 83 G C -0.565 174.574 174.900 0.399 0.000 1.303 83 G CA -0.201 45.070 45.100 0.285 0.000 0.970 83 G HN 0.907 nan 8.290 nan 0.000 0.490 84 S N -0.667 115.134 115.700 0.168 0.000 2.480 84 S HA 0.763 5.233 4.470 -0.000 0.000 0.286 84 S C -1.025 173.756 174.600 0.302 0.000 1.180 84 S CA -0.445 57.913 58.200 0.265 0.000 1.075 84 S CB 0.515 63.782 63.200 0.113 0.000 0.996 84 S HN 0.712 nan 8.310 nan 0.000 0.487 85 Y N 3.049 123.591 120.300 0.404 0.000 2.393 85 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 85 Y C 0.520 176.736 175.900 0.527 0.000 0.988 85 Y CA -0.871 57.525 58.100 0.494 0.000 1.078 85 Y CB 1.721 40.444 38.460 0.439 0.000 1.203 85 Y HN 0.599 nan 8.280 nan 0.000 0.453 86 R N 1.561 122.393 120.500 0.553 0.000 2.686 86 R HA 0.861 5.201 4.340 -0.000 0.000 0.283 86 R C -1.224 175.125 176.300 0.081 0.000 0.978 86 R CA -1.188 55.111 56.100 0.332 0.000 0.897 86 R CB 2.127 32.532 30.300 0.175 0.000 1.192 86 R HN 0.719 nan 8.270 nan 0.000 0.457 87 A N 2.306 125.000 122.820 -0.210 0.000 2.271 87 A HA 0.268 4.588 4.320 -0.000 0.000 0.317 87 A C -0.698 176.697 177.584 -0.315 0.000 1.245 87 A CA -0.487 51.149 52.037 -0.668 0.000 0.857 87 A CB 1.016 19.373 19.000 -1.071 0.000 1.175 87 A HN 0.698 nan 8.150 nan 0.000 0.512 88 Q N 3.094 122.737 119.800 -0.262 0.000 2.368 88 Q HA 0.499 4.839 4.340 -0.000 0.000 0.256 88 Q C -0.747 175.156 176.000 -0.163 0.000 0.980 88 Q CA -0.421 55.300 55.803 -0.136 0.000 0.887 88 Q CB 0.531 29.241 28.738 -0.048 0.000 1.221 88 Q HN 0.776 nan 8.270 nan 0.000 0.458 89 I N 1.195 121.669 120.570 -0.160 0.000 2.306 89 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 89 I C -0.444 175.583 176.117 -0.150 0.000 1.036 89 I CA -0.601 60.574 61.300 -0.209 0.000 1.221 89 I CB 1.437 39.291 38.000 -0.244 0.000 1.385 89 I HN 0.316 nan 8.210 nan 0.000 0.472 90 S N 5.447 121.076 115.700 -0.119 0.000 2.405 90 S HA 0.224 4.694 4.470 -0.000 0.000 0.291 90 S C 0.776 175.241 174.600 -0.225 0.000 1.137 90 S CA -0.415 57.746 58.200 -0.065 0.000 1.061 90 S CB 0.421 63.753 63.200 0.220 0.000 1.001 90 S HN 0.865 nan 8.310 nan 0.000 0.507 91 T N 0.972 115.432 114.554 -0.157 0.000 2.810 91 T HA 0.313 4.663 4.350 -0.000 0.000 0.277 91 T C 1.409 176.030 174.700 -0.131 0.000 0.973 91 T CA -0.707 61.294 62.100 -0.164 0.000 0.949 91 T CB 0.541 69.344 68.868 -0.108 0.000 1.075 91 T HN 0.564 nan 8.240 nan 0.000 0.537 92 K N -0.295 120.037 120.400 -0.113 0.000 2.147 92 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 92 K C 1.757 178.334 176.600 -0.038 0.000 1.049 92 K CA 1.724 57.965 56.287 -0.077 0.000 0.936 92 K CB -0.741 31.720 32.500 -0.066 0.000 0.722 92 K HN 0.717 nan 8.250 nan 0.000 0.446 93 T N -2.413 112.119 114.554 -0.036 0.000 3.023 93 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 93 T C 0.491 175.182 174.700 -0.014 0.000 1.038 93 T CA -0.066 62.022 62.100 -0.020 0.000 0.962 93 T CB 0.167 69.023 68.868 -0.020 0.000 1.018 93 T HN 0.329 nan 8.240 nan 0.000 0.521 94 S N -0.127 115.562 115.700 -0.019 0.000 2.669 94 S HA 0.705 5.175 4.470 -0.000 0.000 0.266 94 S C -1.595 172.996 174.600 -0.015 0.000 1.149 94 S CA -0.747 57.446 58.200 -0.012 0.000 0.842 94 S CB 1.079 64.271 63.200 -0.013 0.000 1.160 94 S HN 0.801 nan 8.310 nan 0.000 0.487 95 A N 0.790 123.604 122.820 -0.009 0.000 3.082 95 A HA 0.615 4.935 4.320 -0.000 0.000 0.328 95 A C -0.514 177.057 177.584 -0.021 0.000 1.089 95 A CA -0.705 51.326 52.037 -0.010 0.000 0.802 95 A CB -0.087 18.924 19.000 0.018 0.000 1.138 95 A HN 0.561 nan 8.150 nan 0.000 0.474 96 K N 0.676 121.056 120.400 -0.034 0.000 2.295 96 K HA 0.539 4.859 4.320 -0.000 0.000 0.270 96 K C -0.705 175.869 176.600 -0.042 0.000 1.011 96 K CA 0.193 56.461 56.287 -0.031 0.000 0.953 96 K CB 0.898 33.381 32.500 -0.028 0.000 0.956 96 K HN 0.574 nan 8.250 nan 0.000 0.477 97 L N 1.577 122.780 121.223 -0.033 0.000 2.322 97 L HA 0.292 4.632 4.340 -0.000 0.000 0.281 97 L C -0.487 176.362 176.870 -0.036 0.000 1.014 97 L CA -0.706 54.113 54.840 -0.036 0.000 0.815 97 L CB 2.003 44.055 42.059 -0.012 0.000 1.247 97 L HN 0.572 nan 8.230 nan 0.000 0.421 98 S N 1.290 116.966 115.700 -0.040 0.000 2.410 98 S HA 0.420 4.890 4.470 -0.000 0.000 0.304 98 S C -0.184 174.390 174.600 -0.044 0.000 1.095 98 S CA -0.683 57.480 58.200 -0.063 0.000 1.089 98 S CB 1.136 64.337 63.200 0.003 0.000 0.968 98 S HN 0.555 nan 8.310 nan 0.000 0.480 99 S N 2.535 118.160 115.700 -0.126 0.000 2.541 99 S HA 0.659 5.129 4.470 -0.000 0.000 0.283 99 S C -0.985 173.519 174.600 -0.161 0.000 1.196 99 S CA -0.548 57.654 58.200 0.003 0.000 1.062 99 S CB 0.351 63.567 63.200 0.027 0.000 1.009 99 S HN 0.617 nan 8.310 nan 0.000 0.502 100 Y N 0.205 120.640 120.300 0.224 0.000 2.545 100 Y HA 0.520 5.070 4.550 -0.000 0.000 0.348 100 Y C 0.322 176.362 175.900 0.234 0.000 1.002 100 Y CA -1.087 57.141 58.100 0.214 0.000 1.039 100 Y CB 1.818 40.424 38.460 0.243 0.000 1.271 100 Y HN 0.606 nan 8.280 nan 0.000 0.467 101 T N 0.784 115.533 114.554 0.326 0.000 2.833 101 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 101 T C -1.240 173.599 174.700 0.232 0.000 1.015 101 T CA -0.616 61.647 62.100 0.272 0.000 0.963 101 T CB 0.881 69.852 68.868 0.171 0.000 0.955 101 T HN 0.484 nan 8.240 nan 0.000 0.449 102 L N 3.650 125.032 121.223 0.264 0.000 2.257 102 L HA 0.606 4.946 4.340 -0.000 0.000 0.290 102 L C -0.179 176.778 176.870 0.144 0.000 1.044 102 L CA -0.461 54.469 54.840 0.150 0.000 0.810 102 L CB 0.608 42.696 42.059 0.048 0.000 1.193 102 L HN 0.593 nan 8.230 nan 0.000 0.425 103 R N 5.795 126.348 120.500 0.088 0.000 2.346 103 R HA 0.565 4.905 4.340 -0.000 0.000 0.311 103 R C -0.908 175.419 176.300 0.044 0.000 0.983 103 R CA -0.714 55.430 56.100 0.072 0.000 0.880 103 R CB 1.353 31.686 30.300 0.056 0.000 1.100 103 R HN 0.505 nan 8.270 nan 0.000 0.453 104 I N 5.402 125.999 120.570 0.045 0.000 2.307 104 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 104 I C -0.224 175.901 176.117 0.013 0.000 1.021 104 I CA -0.415 60.898 61.300 0.021 0.000 1.224 104 I CB 0.556 38.571 38.000 0.025 0.000 1.376 104 I HN 0.463 nan 8.210 nan 0.000 0.470 105 L N 7.041 128.264 121.223 0.001 0.000 2.331 105 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 105 L C 0.520 177.383 176.870 -0.011 0.000 1.022 105 L CA -0.742 54.095 54.840 -0.004 0.000 0.812 105 L CB 1.227 43.280 42.059 -0.010 0.000 1.257 105 L HN 0.562 nan 8.230 nan 0.000 0.435 106 R N 1.316 121.809 120.500 -0.012 0.000 2.540 106 R HA 0.442 4.782 4.340 -0.000 0.000 0.287 106 R C -0.934 175.353 176.300 -0.021 0.000 0.980 106 R CA -0.984 55.107 56.100 -0.014 0.000 0.966 106 R CB 0.696 30.990 30.300 -0.010 0.000 1.106 106 R HN 0.442 nan 8.270 nan 0.000 0.480 107 Q N 1.467 121.254 119.800 -0.022 0.000 2.428 107 Q HA 0.026 4.366 4.340 -0.000 0.000 0.276 107 Q C -0.250 175.734 176.000 -0.026 0.000 1.059 107 Q CA -0.261 55.527 55.803 -0.025 0.000 0.923 107 Q CB 0.328 29.052 28.738 -0.022 0.000 1.283 107 Q HN 0.304 nan 8.270 nan 0.000 0.447 108 L N 2.681 123.884 121.223 -0.033 0.000 2.367 108 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 108 L C 0.443 177.301 176.870 -0.020 0.000 1.129 108 L CA 0.764 55.584 54.840 -0.033 0.000 0.839 108 L CB 0.349 42.376 42.059 -0.053 0.000 1.133 108 L HN 0.447 nan 8.230 nan 0.000 0.453 109 R N 3.145 123.637 120.500 -0.013 0.000 2.803 109 R HA 0.423 4.762 4.340 -0.000 0.000 0.276 109 R C -0.626 175.671 176.300 -0.006 0.000 0.978 109 R CA -1.150 54.945 56.100 -0.008 0.000 0.939 109 R CB 1.087 31.383 30.300 -0.007 0.000 1.179 109 R HN 0.559 nan 8.270 nan 0.000 0.472 110 N N 1.011 119.708 118.700 -0.004 0.000 2.573 110 N HA -0.208 4.532 4.740 -0.000 0.000 0.280 110 N C -0.661 174.831 175.510 -0.029 0.000 1.187 110 N CA 0.527 53.567 53.050 -0.016 0.000 0.717 110 N CB -1.009 37.466 38.487 -0.019 0.000 0.899 110 N HN 0.655 nan 8.380 nan 0.000 0.546 111 I N 0.154 120.706 120.570 -0.030 0.000 2.428 111 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 111 I C 0.255 176.245 176.117 -0.213 0.000 1.019 111 I CA -0.487 60.784 61.300 -0.049 0.000 1.351 111 I CB 1.068 39.075 38.000 0.012 0.000 1.412 111 I HN 0.356 nan 8.210 nan 0.000 0.513 112 Q N 5.590 125.254 119.800 -0.227 0.000 2.347 112 Q HA 0.497 4.837 4.340 -0.000 0.000 0.271 112 Q C -1.974 173.846 176.000 -0.300 0.000 1.064 112 Q CA -0.606 54.956 55.803 -0.402 0.000 0.800 112 Q CB 2.223 30.799 28.738 -0.269 0.000 1.304 112 Q HN 0.536 nan 8.270 nan 0.000 0.438 113 V N 3.494 123.182 119.914 -0.377 0.000 2.427 113 V HA 0.639 4.759 4.120 -0.000 0.000 0.286 113 V C -0.460 175.588 176.094 -0.077 0.000 1.034 113 V CA -0.365 61.902 62.300 -0.054 0.000 0.893 113 V CB 1.695 33.661 31.823 0.239 0.000 0.982 113 V HN 0.945 nan 8.190 nan 0.000 0.452 114 T N 3.332 117.840 114.554 -0.076 0.000 2.856 114 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 114 T C -0.342 174.184 174.700 -0.290 0.000 1.008 114 T CA -0.637 61.337 62.100 -0.209 0.000 0.997 114 T CB 1.427 70.118 68.868 -0.294 0.000 0.992 114 T HN 0.600 nan 8.240 nan 0.000 0.454 115 N N 0.555 119.059 118.700 -0.326 0.000 2.485 115 N HA 0.230 4.970 4.740 -0.000 0.000 0.243 115 N C -0.243 175.041 175.510 -0.375 0.000 0.987 115 N CA -0.422 52.464 53.050 -0.274 0.000 0.940 115 N CB 0.277 38.680 38.487 -0.139 0.000 1.122 115 N HN 0.635 nan 8.380 nan 0.000 0.509 116 H N 0.478 119.414 119.070 -0.223 0.000 2.519 116 H HA 0.310 4.866 4.556 -0.000 0.000 0.289 116 H C 0.361 175.643 175.328 -0.078 0.000 1.040 116 H CA -0.299 55.618 56.048 -0.220 0.000 1.165 116 H CB 0.450 29.919 29.762 -0.488 0.000 1.462 116 H HN 0.363 nan 8.280 nan 0.000 0.555 117 S N 0.972 116.688 115.700 0.028 0.000 2.612 117 S HA -0.033 4.437 4.470 -0.000 0.000 0.253 117 S C 0.512 175.151 174.600 0.066 0.000 1.346 117 S CA -0.671 57.564 58.200 0.058 0.000 0.976 117 S CB 0.454 63.660 63.200 0.009 0.000 0.949 117 S HN 0.534 nan 8.310 nan 0.000 0.584 118 Q N -0.063 119.778 119.800 0.069 0.000 2.373 118 Q HA 0.258 4.598 4.340 -0.000 0.000 0.255 118 Q C 0.374 176.420 176.000 0.076 0.000 0.980 118 Q CA -0.648 55.202 55.803 0.080 0.000 0.882 118 Q CB 0.218 29.014 28.738 0.096 0.000 1.249 118 Q HN 0.329 nan 8.270 nan 0.000 0.438 119 L N 1.166 122.444 121.223 0.091 0.000 1.955 119 L HA -0.031 4.309 4.340 -0.000 0.000 0.213 119 L C 0.854 177.798 176.870 0.124 0.000 1.072 119 L CA 1.594 56.489 54.840 0.092 0.000 0.755 119 L CB -0.820 41.296 42.059 0.095 0.000 0.888 119 L HN 0.796 nan 8.230 nan 0.000 0.432 120 F N 0.814 120.774 119.950 0.017 0.000 2.411 120 F HA 0.367 4.894 4.527 -0.000 0.000 0.350 120 F C 0.271 176.086 175.800 0.025 0.000 1.114 120 F CA -0.791 57.221 58.000 0.019 0.000 1.135 120 F CB 0.285 39.295 39.000 0.017 0.000 1.120 120 F HN 0.025 nan 8.300 nan 0.000 0.495 121 Q N 4.947 124.380 119.800 -0.612 0.000 2.271 121 Q HA 0.176 4.516 4.340 -0.000 0.000 0.258 121 Q C -0.071 175.589 176.000 -0.567 0.000 0.936 121 Q CA -0.433 55.141 55.803 -0.382 0.000 0.909 121 Q CB 1.398 30.015 28.738 -0.203 0.000 1.253 121 Q HN 0.773 nan 8.270 nan 0.000 0.440 122 N N 3.447 122.105 118.700 -0.069 0.000 2.455 122 N HA 0.015 4.755 4.740 -0.000 0.000 0.258 122 N C 0.938 176.482 175.510 0.057 0.000 1.158 122 N CA 0.006 53.137 53.050 0.134 0.000 0.893 122 N CB 0.119 38.779 38.487 0.290 0.000 1.173 122 N HN 0.833 nan 8.380 nan 0.000 0.503 123 M N -1.274 118.321 119.600 -0.008 0.000 2.788 123 M HA -0.288 4.192 4.480 -0.000 0.000 0.141 123 M C -0.323 175.992 176.300 0.025 0.000 0.705 123 M CA 2.294 57.604 55.300 0.016 0.000 0.538 123 M CB -1.686 30.921 32.600 0.011 0.000 1.991 123 M HN 0.190 nan 8.290 nan 0.000 0.256 124 T N 1.901 116.474 114.554 0.032 0.000 3.414 124 T HA 0.417 4.767 4.350 -0.000 0.000 0.304 124 T C -0.258 174.477 174.700 0.058 0.000 1.241 124 T CA 0.130 62.248 62.100 0.030 0.000 1.076 124 T CB -0.558 68.323 68.868 0.022 0.000 1.134 124 T HN 0.456 nan 8.240 nan 0.000 0.759 125 c N 6.479 125.134 118.600 0.092 0.000 2.435 125 c HA 0.586 5.156 4.570 -0.000 0.000 0.375 125 c C 0.130 174.278 174.090 0.097 0.000 1.281 125 c CA -0.653 55.742 56.329 0.109 0.000 1.963 125 c CB -0.677 41.945 42.510 0.187 0.000 2.490 125 c HN 0.904 nan 8.230 nan 0.000 0.557 126 E N 6.142 126.375 120.200 0.055 0.000 2.199 126 E HA 0.645 4.995 4.350 -0.000 0.000 0.265 126 E C -1.583 175.017 176.600 0.001 0.000 0.882 126 E CA -0.667 55.747 56.400 0.024 0.000 0.759 126 E CB 1.144 30.856 29.700 0.018 0.000 1.148 126 E HN 0.631 nan 8.360 nan 0.000 0.412 127 L N 2.869 124.063 121.223 -0.049 0.000 2.341 127 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 127 L C -0.393 176.444 176.870 -0.055 0.000 1.005 127 L CA -0.835 53.957 54.840 -0.080 0.000 0.818 127 L CB 1.692 43.638 42.059 -0.189 0.000 1.259 127 L HN 0.675 nan 8.230 nan 0.000 0.418 128 H N 4.892 123.892 119.070 -0.116 0.000 2.673 128 H HA 0.536 5.092 4.556 -0.000 0.000 0.293 128 H C -1.203 174.081 175.328 -0.073 0.000 1.065 128 H CA -0.682 55.307 56.048 -0.099 0.000 1.236 128 H CB 0.872 30.619 29.762 -0.025 0.000 1.389 128 H HN 0.491 nan 8.280 nan 0.000 0.481 129 L N 3.165 124.337 121.223 -0.084 0.000 2.331 129 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 129 L C 0.200 177.070 176.870 -0.001 0.000 1.015 129 L CA -0.815 53.940 54.840 -0.141 0.000 0.807 129 L CB 2.119 44.003 42.059 -0.292 0.000 1.293 129 L HN 0.547 nan 8.230 nan 0.000 0.451 130 T N -0.502 114.131 114.554 0.132 0.000 3.097 130 T HA 0.274 4.624 4.350 -0.000 0.000 0.332 130 T C -1.548 173.252 174.700 0.167 0.000 1.269 130 T CA -0.413 61.802 62.100 0.191 0.000 1.076 130 T CB 1.266 70.204 68.868 0.116 0.000 1.209 130 T HN 0.677 nan 8.240 nan 0.000 0.474 131 c N 3.475 122.108 118.600 0.056 0.000 2.366 131 c HA 0.921 5.490 4.570 -0.000 0.000 0.345 131 c C 0.352 174.230 174.090 -0.354 0.000 1.209 131 c CA 0.088 56.331 56.329 -0.144 0.000 2.050 131 c CB 0.784 43.136 42.510 -0.264 0.000 2.359 131 c HN 0.994 nan 8.230 nan 0.000 0.527 132 S N 1.433 117.056 115.700 -0.128 0.000 2.661 132 S HA 0.873 5.343 4.470 -0.000 0.000 0.285 132 S C -1.351 173.342 174.600 0.156 0.000 1.138 132 S CA -0.453 57.733 58.200 -0.023 0.000 0.855 132 S CB 1.954 65.125 63.200 -0.048 0.000 1.136 132 S HN 0.717 nan 8.310 nan 0.000 0.484 133 V N 1.263 121.282 119.914 0.174 0.000 3.049 133 V HA 0.369 4.489 4.120 -0.000 0.000 0.309 133 V C 1.102 177.230 176.094 0.058 0.000 1.148 133 V CA -0.589 61.779 62.300 0.114 0.000 0.990 133 V CB 2.019 33.919 31.823 0.128 0.000 1.039 133 V HN 1.038 nan 8.190 nan 0.000 0.430 134 E N 1.288 121.502 120.200 0.023 0.000 2.033 134 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 134 E C 0.055 176.667 176.600 0.019 0.000 1.011 134 E CA 1.888 58.294 56.400 0.010 0.000 0.815 134 E CB 0.215 29.916 29.700 0.001 0.000 0.755 134 E HN 0.729 nan 8.360 nan 0.000 0.451 135 D N -1.376 119.038 120.400 0.023 0.000 2.492 135 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 135 D C -1.400 174.926 176.300 0.043 0.000 1.101 135 D CA -0.254 53.764 54.000 0.029 0.000 0.840 135 D CB 1.526 42.337 40.800 0.019 0.000 1.209 135 D HN 0.243 nan 8.370 nan 0.000 0.524 136 A N 3.613 126.470 122.820 0.063 0.000 2.511 136 A HA 0.356 4.676 4.320 -0.000 0.000 0.242 136 A C -0.059 177.559 177.584 0.056 0.000 1.069 136 A CA 0.210 52.299 52.037 0.087 0.000 0.763 136 A CB 0.361 19.421 19.000 0.101 0.000 1.001 136 A HN 0.604 nan 8.150 nan 0.000 0.498 137 D N 0.590 121.019 120.400 0.048 0.000 2.671 137 D HA 0.278 4.918 4.640 -0.000 0.000 0.232 137 D C 0.066 176.385 176.300 0.032 0.000 1.114 137 D CA -0.481 53.536 54.000 0.029 0.000 0.858 137 D CB 1.542 42.347 40.800 0.008 0.000 1.544 137 D HN 0.458 nan 8.370 nan 0.000 0.471 138 D N 0.794 121.213 120.400 0.030 0.000 2.239 138 D HA -0.202 4.438 4.640 -0.000 0.000 0.202 138 D C 1.260 177.571 176.300 0.018 0.000 0.993 138 D CA 0.985 55.004 54.000 0.032 0.000 0.874 138 D CB -0.230 40.586 40.800 0.027 0.000 0.922 138 D HN 0.600 nan 8.370 nan 0.000 0.464 139 N N 0.518 119.218 118.700 0.000 0.000 2.398 139 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 139 N C -0.011 175.463 175.510 -0.061 0.000 1.122 139 N CA -0.052 52.986 53.050 -0.020 0.000 0.866 139 N CB 0.570 39.047 38.487 -0.017 0.000 0.970 139 N HN -0.008 nan 8.380 nan 0.000 0.462 140 V N 1.264 121.128 119.914 -0.083 0.000 2.607 140 V HA 0.256 4.376 4.120 -0.000 0.000 0.289 140 V C 0.301 176.221 176.094 -0.289 0.000 1.053 140 V CA -0.670 61.497 62.300 -0.223 0.000 0.996 140 V CB 1.384 33.040 31.823 -0.277 0.000 0.995 140 V HN 0.287 nan 8.190 nan 0.000 0.476 141 S N 4.524 119.973 115.700 -0.419 0.000 2.605 141 S HA 0.751 5.221 4.470 -0.000 0.000 0.308 141 S C -1.163 173.176 174.600 -0.435 0.000 1.113 141 S CA -0.515 57.512 58.200 -0.287 0.000 1.049 141 S CB 0.567 63.690 63.200 -0.129 0.000 1.001 141 S HN 0.358 nan 8.310 nan 0.000 0.480 142 F N 3.566 123.509 119.950 -0.012 0.000 2.458 142 F HA 0.741 5.268 4.527 -0.000 0.000 0.330 142 F C 0.671 176.458 175.800 -0.021 0.000 1.082 142 F CA -0.750 57.221 58.000 -0.048 0.000 0.995 142 F CB 1.781 40.758 39.000 -0.038 0.000 1.170 142 F HN 0.735 nan 8.300 nan 0.000 0.478 143 R N 1.128 121.688 120.500 0.100 0.000 2.566 143 R HA 0.490 4.830 4.340 -0.000 0.000 0.271 143 R C -2.421 173.900 176.300 0.036 0.000 1.071 143 R CA -0.859 55.310 56.100 0.116 0.000 0.915 143 R CB 1.013 31.371 30.300 0.096 0.000 1.228 143 R HN 0.653 nan 8.270 nan 0.000 0.449 144 W N 1.479 122.853 121.300 0.123 0.000 2.516 144 W HA 0.506 5.166 4.660 -0.000 0.000 0.343 144 W C -0.107 176.479 176.519 0.113 0.000 1.094 144 W CA -0.335 57.085 57.345 0.125 0.000 1.250 144 W CB 1.790 31.324 29.460 0.123 0.000 1.308 144 W HN 0.515 nan 8.180 nan 0.000 0.588 145 E N 1.109 121.538 120.200 0.382 0.000 2.308 145 E HA 0.697 5.047 4.350 -0.000 0.000 0.275 145 E C -1.183 175.558 176.600 0.235 0.000 0.890 145 E CA -0.821 55.724 56.400 0.242 0.000 0.754 145 E CB 2.132 31.916 29.700 0.140 0.000 1.207 145 E HN 0.435 nan 8.360 nan 0.000 0.426 146 A N 2.423 125.348 122.820 0.174 0.000 2.498 146 A HA 0.544 4.864 4.320 -0.000 0.000 0.298 146 A C -0.183 177.432 177.584 0.052 0.000 1.075 146 A CA -0.709 51.378 52.037 0.084 0.000 0.714 146 A CB 0.600 19.653 19.000 0.088 0.000 1.299 146 A HN 0.765 nan 8.150 nan 0.000 0.407 147 L N 0.574 121.801 121.223 0.007 0.000 3.948 147 L HA -0.349 3.991 4.340 -0.000 0.000 0.453 147 L C 1.470 178.358 176.870 0.031 0.000 1.137 147 L CA 1.013 55.862 54.840 0.015 0.000 0.881 147 L CB -1.826 40.247 42.059 0.023 0.000 1.797 147 L HN 2.111 nan 8.230 nan 0.000 0.957 148 G N -1.800 107.022 108.800 0.035 0.000 2.179 148 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 148 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 148 G C 0.204 175.134 174.900 0.051 0.000 0.977 148 G CA 0.398 45.520 45.100 0.037 0.000 0.641 148 G HN 0.487 nan 8.290 nan 0.000 0.533 149 N N 0.769 119.508 118.700 0.066 0.000 2.408 149 N HA 0.474 5.214 4.740 -0.000 0.000 0.280 149 N C 0.046 175.619 175.510 0.105 0.000 1.002 149 N CA 0.424 53.521 53.050 0.077 0.000 0.907 149 N CB 1.618 40.151 38.487 0.077 0.000 1.161 149 N HN 0.306 nan 8.380 nan 0.000 0.488 150 T N 1.735 116.349 114.554 0.101 0.000 2.738 150 T HA 0.231 4.581 4.350 -0.000 0.000 0.293 150 T C 1.188 175.972 174.700 0.141 0.000 0.913 150 T CA -0.281 61.896 62.100 0.129 0.000 1.103 150 T CB -0.235 68.696 68.868 0.106 0.000 0.880 150 T HN 0.392 nan 8.240 nan 0.000 0.526 151 L N 3.621 124.956 121.223 0.187 0.000 2.585 151 L HA 0.384 4.724 4.340 -0.000 0.000 0.226 151 L C 1.154 178.111 176.870 0.145 0.000 1.113 151 L CA -0.369 54.562 54.840 0.152 0.000 0.876 151 L CB -0.062 42.088 42.059 0.151 0.000 1.072 151 L HN 0.656 nan 8.230 nan 0.000 0.468 152 S N -1.622 114.206 115.700 0.213 0.000 2.595 152 S HA 0.430 4.900 4.470 -0.000 0.000 0.270 152 S C -0.566 174.177 174.600 0.239 0.000 1.145 152 S CA -0.442 57.889 58.200 0.218 0.000 0.825 152 S CB 1.800 65.153 63.200 0.255 0.000 1.107 152 S HN -0.113 nan 8.310 nan 0.000 0.461 153 S N 1.567 117.385 115.700 0.197 0.000 2.835 153 S HA 0.369 4.839 4.470 -0.000 0.000 0.248 153 S C -0.784 173.935 174.600 0.198 0.000 1.070 153 S CA -0.480 57.825 58.200 0.176 0.000 1.090 153 S CB 0.374 63.646 63.200 0.119 0.000 0.978 153 S HN 0.683 nan 8.310 nan 0.000 0.510 154 Q N -1.422 118.531 119.800 0.256 0.000 2.685 154 Q HA 0.558 4.898 4.340 -0.000 0.000 0.301 154 Q C -2.885 173.272 176.000 0.261 0.000 0.924 154 Q CA -1.597 54.356 55.803 0.250 0.000 0.755 154 Q CB 0.246 29.081 28.738 0.162 0.000 1.470 154 Q HN -0.242 nan 8.270 nan 0.000 0.434 155 P HA -0.187 nan 4.420 nan 0.000 0.217 155 P C -0.547 176.920 177.300 0.279 0.000 1.162 155 P CA 1.643 64.649 63.100 -0.156 0.000 0.901 155 P CB -0.080 31.425 31.700 -0.325 0.000 0.793 156 N N 0.072 118.888 118.700 0.193 0.000 2.479 156 N HA 0.169 4.909 4.740 -0.000 0.000 0.257 156 N C -0.062 175.469 175.510 0.035 0.000 1.232 156 N CA 0.365 53.522 53.050 0.177 0.000 0.920 156 N CB 0.075 38.653 38.487 0.152 0.000 1.105 156 N HN 0.026 nan 8.380 nan 0.000 0.444 157 L N 1.032 122.128 121.223 -0.211 0.000 2.476 157 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 157 L C -1.071 175.586 176.870 -0.355 0.000 0.965 157 L CA -0.496 54.017 54.840 -0.544 0.000 0.845 157 L CB 1.696 42.864 42.059 -1.484 0.000 1.259 157 L HN 0.489 nan 8.230 nan 0.000 0.403 158 T N 3.589 117.981 114.554 -0.269 0.000 2.770 158 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 158 T C -0.177 174.385 174.700 -0.230 0.000 0.988 158 T CA -0.493 61.474 62.100 -0.221 0.000 0.957 158 T CB 1.814 70.578 68.868 -0.173 0.000 0.930 158 T HN 0.307 nan 8.240 nan 0.000 0.443 159 V N 1.062 120.819 119.914 -0.262 0.000 3.155 159 V HA 0.873 4.993 4.120 -0.000 0.000 0.313 159 V C -0.177 175.873 176.094 -0.073 0.000 1.162 159 V CA -1.061 61.128 62.300 -0.186 0.000 1.048 159 V CB 2.207 33.817 31.823 -0.356 0.000 1.092 159 V HN 0.888 nan 8.190 nan 0.000 0.447 160 S N -0.407 115.316 115.700 0.038 0.000 2.569 160 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 160 S C -1.935 172.815 174.600 0.250 0.000 1.111 160 S CA -0.503 57.760 58.200 0.106 0.000 0.887 160 S CB 2.113 65.348 63.200 0.059 0.000 1.095 160 S HN 0.868 nan 8.310 nan 0.000 0.476 161 W N 2.042 123.360 121.300 0.031 0.000 3.624 161 W HA 0.530 5.190 4.660 -0.000 0.000 0.312 161 W C -2.315 174.222 176.519 0.030 0.000 1.203 161 W CA -0.209 57.171 57.345 0.058 0.000 1.225 161 W CB 1.224 30.754 29.460 0.116 0.000 1.321 161 W HN 0.609 nan 8.180 nan 0.000 0.506 162 D N 7.190 127.220 120.400 -0.617 0.000 2.620 162 D HA 0.418 5.058 4.640 -0.000 0.000 0.252 162 D C -1.427 174.254 176.300 -1.031 0.000 1.207 162 D CA -2.271 51.365 54.000 -0.607 0.000 0.884 162 D CB 3.010 43.638 40.800 -0.287 0.000 1.262 162 D HN 0.092 nan 8.370 nan 0.000 0.552 163 P HA -0.131 nan 4.420 nan 0.000 0.223 163 P C 0.791 177.845 177.300 -0.410 0.000 1.144 163 P CA 0.705 63.304 63.100 -0.835 0.000 0.783 163 P CB 0.324 31.844 31.700 -0.299 0.000 0.771 164 R N -0.459 119.845 120.500 -0.326 0.000 2.299 164 R HA 0.147 4.487 4.340 -0.000 0.000 0.197 164 R C 2.079 178.275 176.300 -0.173 0.000 0.971 164 R CA 0.829 56.815 56.100 -0.189 0.000 1.030 164 R CB -0.234 29.985 30.300 -0.136 0.000 0.932 164 R HN 0.373 nan 8.270 nan 0.000 0.477 165 I N -5.093 115.335 120.570 -0.235 0.000 5.007 165 I HA 0.179 4.349 4.170 -0.000 0.000 0.323 165 I C 0.028 176.041 176.117 -0.173 0.000 1.195 165 I CA -0.501 60.699 61.300 -0.168 0.000 1.407 165 I CB 0.336 38.252 38.000 -0.139 0.000 1.544 165 I HN -0.166 nan 8.210 nan 0.000 0.505 166 S N 2.645 118.168 115.700 -0.295 0.000 2.585 166 S HA 0.652 5.122 4.470 -0.000 0.000 0.277 166 S C 0.332 174.836 174.600 -0.161 0.000 1.241 166 S CA -0.173 57.887 58.200 -0.234 0.000 1.041 166 S CB 1.462 64.453 63.200 -0.348 0.000 0.987 166 S HN 0.492 nan 8.310 nan 0.000 0.512 167 S N 1.279 117.009 115.700 0.050 0.000 2.686 167 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 167 S C -0.262 174.558 174.600 0.367 0.000 1.194 167 S CA -1.036 57.247 58.200 0.137 0.000 0.990 167 S CB -0.048 63.200 63.200 0.080 0.000 1.029 167 S HN 0.786 nan 8.310 nan 0.000 0.560 168 E N 1.475 121.835 120.200 0.266 0.000 2.338 168 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 168 E C 0.055 176.684 176.600 0.048 0.000 1.029 168 E CA -0.196 56.327 56.400 0.205 0.000 0.872 168 E CB 0.490 30.256 29.700 0.111 0.000 1.015 168 E HN 0.652 nan 8.360 nan 0.000 0.417 169 Q N 1.734 121.473 119.800 -0.102 0.000 2.687 169 Q HA 0.354 4.694 4.340 -0.000 0.000 0.295 169 Q C -1.693 174.086 176.000 -0.368 0.000 0.920 169 Q CA -0.957 54.721 55.803 -0.207 0.000 0.766 169 Q CB 1.525 30.136 28.738 -0.212 0.000 1.467 169 Q HN 0.229 nan 8.270 nan 0.000 0.415 170 D N 1.215 121.423 120.400 -0.320 0.000 2.308 170 D HA 0.364 5.004 4.640 -0.000 0.000 0.242 170 D C -1.165 174.967 176.300 -0.280 0.000 1.059 170 D CA -0.172 53.667 54.000 -0.268 0.000 0.830 170 D CB 0.934 41.661 40.800 -0.121 0.000 1.161 170 D HN 0.333 nan 8.370 nan 0.000 0.494 171 Y N 0.606 120.950 120.300 0.074 0.000 2.316 171 Y HA 0.288 4.838 4.550 -0.000 0.000 0.331 171 Y C 1.018 177.148 175.900 0.383 0.000 1.083 171 Y CA -0.209 58.025 58.100 0.224 0.000 1.206 171 Y CB 1.068 39.609 38.460 0.135 0.000 1.195 171 Y HN 0.003 nan 8.280 nan 0.000 0.497 172 T N 3.205 118.070 114.554 0.519 0.000 2.864 172 T HA 0.224 4.574 4.350 -0.000 0.000 0.299 172 T C -0.631 174.067 174.700 -0.004 0.000 1.011 172 T CA -0.628 61.607 62.100 0.226 0.000 0.975 172 T CB 0.428 69.356 68.868 0.100 0.000 0.962 172 T HN 0.844 nan 8.240 nan 0.000 0.448 173 c N 5.008 123.312 118.600 -0.494 0.000 2.605 173 c HA 0.680 5.250 4.570 -0.000 0.000 0.404 173 c C -0.120 173.777 174.090 -0.322 0.000 1.284 173 c CA -0.579 55.208 56.329 -0.905 0.000 2.199 173 c CB -1.086 40.676 42.510 -1.246 0.000 2.647 173 c HN 0.837 nan 8.230 nan 0.000 0.604 174 I N 5.322 125.746 120.570 -0.243 0.000 2.503 174 I HA 0.378 4.548 4.170 -0.000 0.000 0.282 174 I C 0.214 176.264 176.117 -0.112 0.000 1.059 174 I CA -0.138 61.093 61.300 -0.115 0.000 1.081 174 I CB 1.169 39.125 38.000 -0.074 0.000 1.210 174 I HN 0.845 nan 8.210 nan 0.000 0.450 175 A N 6.483 129.229 122.820 -0.124 0.000 2.306 175 A HA 0.821 5.141 4.320 -0.000 0.000 0.314 175 A C -0.360 177.078 177.584 -0.243 0.000 1.164 175 A CA -0.262 51.596 52.037 -0.299 0.000 0.822 175 A CB 0.890 19.725 19.000 -0.275 0.000 1.130 175 A HN 0.817 nan 8.150 nan 0.000 0.496 176 E N 1.170 121.190 120.200 -0.301 0.000 2.375 176 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 176 E C -1.428 175.062 176.600 -0.183 0.000 0.972 176 E CA -0.980 55.307 56.400 -0.188 0.000 0.782 176 E CB 1.248 30.874 29.700 -0.123 0.000 1.229 176 E HN 0.646 nan 8.360 nan 0.000 0.439 177 N N 0.904 119.529 118.700 -0.125 0.000 2.653 177 N HA 0.486 5.226 4.740 -0.000 0.000 0.294 177 N C 0.838 176.311 175.510 -0.062 0.000 1.305 177 N CA -0.196 52.798 53.050 -0.093 0.000 0.827 177 N CB 0.592 39.031 38.487 -0.081 0.000 1.415 177 N HN 0.550 nan 8.380 nan 0.000 0.546 178 A N -0.344 122.450 122.820 -0.043 0.000 1.929 178 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 178 A C 1.702 179.268 177.584 -0.030 0.000 1.211 178 A CA 3.562 55.581 52.037 -0.029 0.000 0.657 178 A CB -1.461 17.529 19.000 -0.018 0.000 0.827 178 A HN 1.160 nan 8.150 nan 0.000 0.462 179 V N -3.768 116.127 119.914 -0.032 0.000 3.578 179 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 179 V C 0.463 176.537 176.094 -0.034 0.000 1.376 179 V CA 0.824 63.106 62.300 -0.030 0.000 1.083 179 V CB -0.940 30.867 31.823 -0.027 0.000 0.911 179 V HN 1.145 nan 8.190 nan 0.000 0.433 180 S N 0.425 116.100 115.700 -0.041 0.000 2.636 180 S HA 0.596 5.066 4.470 -0.000 0.000 0.268 180 S C -1.286 173.282 174.600 -0.054 0.000 1.159 180 S CA -0.257 57.918 58.200 -0.042 0.000 0.815 180 S CB 1.797 64.974 63.200 -0.039 0.000 1.130 180 S HN 0.914 nan 8.310 nan 0.000 0.471 181 N N -0.237 118.434 118.700 -0.049 0.000 2.598 181 N HA 0.614 5.354 4.740 -0.000 0.000 0.263 181 N C -1.804 173.681 175.510 -0.043 0.000 1.254 181 N CA -1.092 51.923 53.050 -0.059 0.000 0.863 181 N CB 1.309 39.762 38.487 -0.057 0.000 1.586 181 N HN 0.619 nan 8.380 nan 0.000 0.491 182 L N 0.315 121.510 121.223 -0.046 0.000 2.303 182 L HA 0.736 5.076 4.340 -0.000 0.000 0.256 182 L C -0.715 176.147 176.870 -0.012 0.000 1.034 182 L CA -0.929 53.901 54.840 -0.016 0.000 0.832 182 L CB 2.128 44.186 42.059 -0.002 0.000 1.403 182 L HN 0.920 nan 8.230 nan 0.000 0.419 183 S N 0.157 115.871 115.700 0.024 0.000 2.605 183 S HA 0.572 5.042 4.470 -0.000 0.000 0.279 183 S C -1.418 173.237 174.600 0.092 0.000 1.166 183 S CA -0.597 57.617 58.200 0.022 0.000 0.975 183 S CB 1.144 64.336 63.200 -0.014 0.000 1.111 183 S HN 0.416 nan 8.310 nan 0.000 0.465 184 F N 3.086 122.987 119.950 -0.081 0.000 2.508 184 F HA 0.776 5.303 4.527 0.000 0.000 0.325 184 F C -0.145 175.640 175.800 -0.024 0.000 1.090 184 F CA -0.092 57.880 58.000 -0.046 0.000 0.945 184 F CB 2.340 41.314 39.000 -0.043 0.000 1.156 184 F HN 0.861 nan 8.300 nan 0.000 0.463 185 S N 5.459 120.934 115.700 -0.375 0.000 2.746 185 S HA 0.576 5.046 4.470 -0.000 0.000 0.273 185 S C -0.888 173.630 174.600 -0.136 0.000 1.172 185 S CA -0.744 57.388 58.200 -0.114 0.000 1.116 185 S CB 0.227 63.381 63.200 -0.077 0.000 1.057 185 S HN 0.777 nan 8.310 nan 0.000 0.483 186 V N 1.492 121.465 119.914 0.099 0.000 3.051 186 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 186 V C 0.539 176.665 176.094 0.053 0.000 1.083 186 V CA -0.219 62.143 62.300 0.103 0.000 1.104 186 V CB 0.858 32.817 31.823 0.228 0.000 1.027 186 V HN 1.101 nan 8.190 nan 0.000 0.483 187 S N 2.152 117.837 115.700 -0.025 0.000 2.454 187 S HA 0.709 5.179 4.470 -0.000 0.000 0.306 187 S C 0.957 175.448 174.600 -0.183 0.000 1.100 187 S CA -0.157 57.967 58.200 -0.127 0.000 1.087 187 S CB 1.541 64.653 63.200 -0.147 0.000 1.019 187 S HN 1.690 nan 8.310 nan 0.000 0.480 188 A N 3.466 126.084 122.820 -0.337 0.000 1.917 188 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 188 A C 2.045 179.138 177.584 -0.818 0.000 1.182 188 A CA 2.175 53.876 52.037 -0.559 0.000 0.633 188 A CB -1.153 17.182 19.000 -1.109 0.000 0.819 188 A HN 0.885 nan 8.150 nan 0.000 0.448 189 Q N -0.036 119.295 119.800 -0.780 0.000 2.135 189 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 189 Q C 2.079 177.931 176.000 -0.246 0.000 0.981 189 Q CA 1.724 57.223 55.803 -0.507 0.000 0.856 189 Q CB -0.276 28.340 28.738 -0.203 0.000 0.902 189 Q HN 0.525 nan 8.270 nan 0.000 0.425 190 K N 0.454 120.737 120.400 -0.195 0.000 1.991 190 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 190 K C 1.989 178.532 176.600 -0.096 0.000 1.045 190 K CA 0.877 57.100 56.287 -0.106 0.000 0.937 190 K CB -0.396 32.059 32.500 -0.075 0.000 0.720 190 K HN 0.226 nan 8.250 nan 0.000 0.438 191 L N 0.373 121.531 121.223 -0.108 0.000 2.261 191 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 191 L C 0.787 177.610 176.870 -0.079 0.000 1.114 191 L CA 0.586 55.379 54.840 -0.079 0.000 0.777 191 L CB -0.072 41.945 42.059 -0.070 0.000 0.910 191 L HN 0.067 nan 8.230 nan 0.000 0.440 192 c N 0.395 118.935 118.600 -0.100 0.000 2.250 192 c HA 0.541 5.111 4.570 -0.000 0.000 0.319 192 c C 0.355 174.443 174.090 -0.003 0.000 1.124 192 c CA -0.753 55.561 56.329 -0.026 0.000 1.527 192 c CB -0.689 41.867 42.510 0.076 0.000 2.001 192 c HN 0.351 nan 8.230 nan 0.000 0.435 193 E N 0.000 120.172 120.200 -0.046 0.000 2.725 193 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 193 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 193 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440