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 2fum_1_C DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR LHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFXXXXX XXXXXXXXXX XXXXXXXAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVHN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.687 174.700 -0.021 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 3 T CB 0.000 68.876 68.868 0.014 0.000 0.612 4 P HA 0.712 nan 4.420 nan 0.000 0.283 4 P C 0.336 177.594 177.300 -0.070 0.000 1.278 4 P CA -0.626 62.444 63.100 -0.049 0.000 0.834 4 P CB 1.770 33.447 31.700 -0.039 0.000 1.150 5 S N -1.455 114.195 115.700 -0.083 0.000 2.942 5 S HA 0.108 4.578 4.470 -0.000 0.000 0.220 5 S C -0.180 174.432 174.600 0.019 0.000 0.945 5 S CA 0.010 58.130 58.200 -0.133 0.000 0.851 5 S CB -0.303 62.707 63.200 -0.317 0.000 0.820 5 S HN 0.589 nan 8.310 nan 0.000 0.624 6 H N 1.405 120.450 119.070 -0.042 0.000 2.658 6 H HA 0.474 5.029 4.556 -0.000 0.000 0.337 6 H C -0.967 174.333 175.328 -0.047 0.000 1.009 6 H CA -0.672 55.352 56.048 -0.041 0.000 1.231 6 H CB 0.845 30.589 29.762 -0.030 0.000 1.508 6 H HN 0.302 nan 8.280 nan 0.000 0.517 7 L N 1.938 123.191 121.223 0.051 0.000 2.290 7 L HA 0.173 4.512 4.340 -0.000 0.000 0.284 7 L C 0.532 177.411 176.870 0.016 0.000 1.078 7 L CA -0.547 54.268 54.840 -0.041 0.000 0.815 7 L CB 0.853 42.712 42.059 -0.333 0.000 1.162 7 L HN 0.699 nan 8.230 nan 0.000 0.435 8 S N 1.626 117.375 115.700 0.083 0.000 3.491 8 S HA -0.201 4.269 4.470 -0.000 0.000 0.371 8 S C 0.674 175.285 174.600 0.018 0.000 0.980 8 S CA 0.823 59.078 58.200 0.092 0.000 1.204 8 S CB -1.486 61.820 63.200 0.176 0.000 0.915 8 S HN 1.076 nan 8.310 nan 0.000 0.482 9 D N -0.614 119.805 120.400 0.032 0.000 2.909 9 D HA -0.305 4.334 4.640 -0.000 0.000 0.224 9 D C 0.709 176.958 176.300 -0.085 0.000 1.171 9 D CA 1.890 55.905 54.000 0.024 0.000 0.702 9 D CB -0.704 40.122 40.800 0.044 0.000 1.064 9 D HN 0.833 nan 8.370 nan 0.000 0.416 10 R N -0.848 119.550 120.500 -0.170 0.000 2.194 10 R HA 0.031 4.371 4.340 -0.000 0.000 0.194 10 R C -0.036 176.031 176.300 -0.389 0.000 0.985 10 R CA 0.028 55.920 56.100 -0.347 0.000 1.104 10 R CB 0.346 30.322 30.300 -0.539 0.000 1.092 10 R HN 0.166 nan 8.270 nan 0.000 0.555 11 Y N 2.461 122.680 120.300 -0.136 0.000 2.454 11 Y HA 0.266 4.816 4.550 -0.000 0.000 0.345 11 Y C -0.446 175.364 175.900 -0.149 0.000 0.970 11 Y CA -0.682 57.335 58.100 -0.138 0.000 1.204 11 Y CB 1.010 39.361 38.460 -0.180 0.000 1.122 11 Y HN 0.101 nan 8.280 nan 0.000 0.514 12 E N 4.205 124.382 120.200 -0.038 0.000 2.223 12 E HA 0.215 4.564 4.350 -0.000 0.000 0.282 12 E C -0.871 175.757 176.600 0.046 0.000 1.046 12 E CA -0.478 55.862 56.400 -0.101 0.000 0.857 12 E CB 0.609 30.166 29.700 -0.238 0.000 1.055 12 E HN 0.666 nan 8.360 nan 0.000 0.409 13 L N 5.398 126.677 121.223 0.093 0.000 2.485 13 L HA 0.145 4.485 4.340 -0.000 0.000 0.279 13 L C 1.083 177.994 176.870 0.068 0.000 1.124 13 L CA -0.214 54.633 54.840 0.013 0.000 0.888 13 L CB 0.444 42.431 42.059 -0.120 0.000 1.217 13 L HN 0.768 nan 8.230 nan 0.000 0.464 14 G N 3.654 112.526 108.800 0.120 0.000 2.935 14 G HA2 0.066 4.026 3.960 -0.000 0.000 0.157 14 G HA3 0.066 4.026 3.960 -0.000 0.000 0.157 14 G C -0.078 174.975 174.900 0.256 0.000 1.712 14 G CA -0.051 45.145 45.100 0.161 0.000 1.071 14 G HN 0.543 nan 8.290 nan 0.000 0.539 15 E N -0.479 119.868 120.200 0.245 0.000 2.355 15 E HA 0.288 4.638 4.350 -0.000 0.000 0.261 15 E C -0.071 176.532 176.600 0.005 0.000 0.943 15 E CA -0.853 55.673 56.400 0.210 0.000 0.806 15 E CB 1.174 30.932 29.700 0.098 0.000 1.286 15 E HN 0.305 nan 8.360 nan 0.000 0.424 16 I N 2.784 123.214 120.570 -0.232 0.000 2.533 16 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 16 I C 0.824 176.826 176.117 -0.192 0.000 1.109 16 I CA -0.209 60.818 61.300 -0.454 0.000 1.412 16 I CB -0.189 37.586 38.000 -0.375 0.000 1.396 16 I HN 0.413 nan 8.210 nan 0.000 0.543 17 L N 5.578 126.710 121.223 -0.152 0.000 2.265 17 L HA 0.439 4.779 4.340 -0.000 0.000 0.195 17 L C 1.159 178.036 176.870 0.012 0.000 1.083 17 L CA 0.935 55.744 54.840 -0.052 0.000 0.798 17 L CB -0.859 41.164 42.059 -0.060 0.000 0.989 17 L HN 0.836 nan 8.230 nan 0.000 0.472 18 G N -1.624 107.211 108.800 0.057 0.000 2.695 18 G HA2 0.515 4.475 3.960 -0.000 0.000 0.290 18 G HA3 0.515 4.475 3.960 -0.000 0.000 0.290 18 G C -1.534 173.553 174.900 0.311 0.000 1.410 18 G CA -0.288 44.932 45.100 0.200 0.000 0.844 18 G HN 0.070 nan 8.290 nan 0.000 0.478 19 F N -0.813 119.127 119.950 -0.016 0.000 2.599 19 F HA 0.530 5.057 4.527 -0.000 0.000 0.367 19 F C 0.397 176.212 175.800 0.024 0.000 1.517 19 F CA -1.035 56.967 58.000 0.005 0.000 1.090 19 F CB 0.590 39.589 39.000 -0.003 0.000 1.758 19 F HN 0.688 nan 8.300 nan 0.000 0.550 20 G N 0.772 109.515 108.800 -0.095 0.000 2.356 20 G HA2 0.418 4.377 3.960 -0.000 0.000 0.273 20 G HA3 0.418 4.377 3.960 -0.000 0.000 0.273 20 G C 0.875 175.766 174.900 -0.014 0.000 1.213 20 G CA 0.333 45.362 45.100 -0.119 0.000 0.955 20 G HN 1.412 nan 8.290 nan 0.000 0.454 21 G N 3.146 111.934 108.800 -0.019 0.000 3.781 21 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.224 21 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.224 21 G C 1.315 176.277 174.900 0.103 0.000 1.335 21 G CA 2.017 47.147 45.100 0.050 0.000 1.052 21 G HN 1.251 nan 8.290 nan 0.000 0.598 22 M N -1.093 118.587 119.600 0.134 0.000 1.904 22 M HA 0.322 4.802 4.480 -0.000 0.000 0.203 22 M C 1.012 177.436 176.300 0.207 0.000 1.379 22 M CA 1.077 56.477 55.300 0.168 0.000 0.949 22 M CB -0.710 32.026 32.600 0.228 0.000 1.612 22 M HN 0.789 nan 8.290 nan 0.000 0.585 23 S N 3.382 119.212 115.700 0.216 0.000 2.549 23 S HA 0.359 4.829 4.470 -0.000 0.000 0.286 23 S C -0.386 174.343 174.600 0.214 0.000 1.314 23 S CA -0.388 57.957 58.200 0.242 0.000 1.062 23 S CB 0.015 63.297 63.200 0.137 0.000 0.865 23 S HN 0.428 nan 8.310 nan 0.000 0.498 24 E N 0.954 121.299 120.200 0.243 0.000 2.222 24 E HA 0.610 4.959 4.350 -0.000 0.000 0.267 24 E C -1.403 175.326 176.600 0.215 0.000 0.884 24 E CA -1.152 55.380 56.400 0.220 0.000 0.764 24 E CB 1.525 31.350 29.700 0.209 0.000 1.169 24 E HN 0.351 nan 8.360 nan 0.000 0.413 25 V N 3.006 122.986 119.914 0.110 0.000 2.394 25 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 25 V C -0.247 175.840 176.094 -0.011 0.000 1.031 25 V CA -0.654 61.701 62.300 0.092 0.000 0.881 25 V CB 0.722 32.569 31.823 0.040 0.000 0.982 25 V HN 0.694 nan 8.190 nan 0.000 0.451 26 H N 3.557 122.662 119.070 0.057 0.000 2.569 26 H HA 0.507 5.063 4.556 -0.000 0.000 0.357 26 H C -0.224 175.151 175.328 0.078 0.000 1.153 26 H CA -0.676 55.409 56.048 0.062 0.000 1.193 26 H CB 2.711 32.511 29.762 0.064 0.000 1.602 26 H HN 0.675 nan 8.280 nan 0.000 0.523 27 L N 1.512 122.876 121.223 0.235 0.000 2.452 27 L HA 0.562 4.901 4.340 -0.000 0.000 0.267 27 L C -0.576 176.443 176.870 0.248 0.000 1.188 27 L CA -0.059 54.962 54.840 0.301 0.000 0.821 27 L CB 0.465 42.745 42.059 0.370 0.000 1.102 27 L HN 0.742 nan 8.230 nan 0.000 0.470 28 A N 3.772 126.725 122.820 0.221 0.000 2.599 28 A HA 0.594 4.913 4.320 -0.000 0.000 0.294 28 A C -1.229 176.441 177.584 0.144 0.000 1.055 28 A CA -0.863 51.268 52.037 0.157 0.000 0.683 28 A CB 1.276 20.357 19.000 0.134 0.000 1.278 28 A HN 0.746 nan 8.150 nan 0.000 0.412 29 R N 1.352 121.918 120.500 0.110 0.000 2.265 29 R HA 0.305 4.644 4.340 -0.000 0.000 0.328 29 R C -1.332 175.039 176.300 0.119 0.000 0.969 29 R CA -0.655 55.504 56.100 0.100 0.000 0.832 29 R CB 1.559 31.894 30.300 0.058 0.000 1.139 29 R HN 0.771 nan 8.270 nan 0.000 0.457 30 D N 4.468 124.970 120.400 0.170 0.000 2.383 30 D HA -0.014 4.626 4.640 -0.000 0.000 0.245 30 D C 0.799 177.080 176.300 -0.032 0.000 1.263 30 D CA -0.288 53.798 54.000 0.143 0.000 0.936 30 D CB 0.789 41.741 40.800 0.254 0.000 1.053 30 D HN 0.270 nan 8.370 nan 0.000 0.507 31 L N 3.709 124.862 121.223 -0.116 0.000 2.456 31 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 31 L C 2.294 178.990 176.870 -0.290 0.000 1.148 31 L CA 1.046 55.816 54.840 -0.116 0.000 0.825 31 L CB -0.559 41.416 42.059 -0.140 0.000 0.937 31 L HN 0.434 nan 8.230 nan 0.000 0.450 32 R N -1.703 118.613 120.500 -0.307 0.000 2.128 32 R HA 0.102 4.442 4.340 -0.000 0.000 0.211 32 R C 1.371 177.455 176.300 -0.360 0.000 1.067 32 R CA 0.391 56.290 56.100 -0.335 0.000 1.010 32 R CB -0.089 30.054 30.300 -0.261 0.000 0.922 32 R HN 0.164 nan 8.270 nan 0.000 0.457 33 L N 0.425 121.502 121.223 -0.243 0.000 2.607 33 L HA 0.137 4.476 4.340 -0.000 0.000 0.228 33 L C -0.492 176.328 176.870 -0.084 0.000 1.123 33 L CA 0.450 55.194 54.840 -0.160 0.000 0.890 33 L CB -0.981 41.023 42.059 -0.091 0.000 1.103 33 L HN 0.231 nan 8.230 nan 0.000 0.468 34 H N 0.362 119.409 119.070 -0.038 0.000 2.387 34 H HA -0.214 4.342 4.556 -0.000 0.000 0.315 34 H C 0.472 175.787 175.328 -0.022 0.000 0.955 34 H CA 0.897 56.927 56.048 -0.030 0.000 1.046 34 H CB -0.741 29.001 29.762 -0.033 0.000 1.615 34 H HN 0.487 nan 8.280 nan 0.000 0.346 35 R N -0.219 120.342 120.500 0.102 0.000 2.747 35 R HA 0.505 4.844 4.340 -0.000 0.000 0.272 35 R C -1.753 174.594 176.300 0.078 0.000 1.032 35 R CA -1.170 54.969 56.100 0.065 0.000 0.896 35 R CB 1.441 31.764 30.300 0.039 0.000 1.253 35 R HN -0.018 nan 8.270 nan 0.000 0.461 36 D N 0.864 121.298 120.400 0.056 0.000 2.177 36 D HA 0.502 5.142 4.640 -0.000 0.000 0.247 36 D C -0.572 175.848 176.300 0.200 0.000 1.063 36 D CA -0.189 53.852 54.000 0.068 0.000 0.867 36 D CB 2.022 42.753 40.800 -0.115 0.000 1.168 36 D HN 0.532 nan 8.370 nan 0.000 0.445 37 V N -1.294 118.780 119.914 0.267 0.000 3.114 37 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 37 V C -0.738 175.525 176.094 0.281 0.000 1.168 37 V CA -1.328 61.162 62.300 0.316 0.000 1.015 37 V CB 1.605 33.597 31.823 0.283 0.000 1.050 37 V HN 0.538 nan 8.190 nan 0.000 0.433 38 A N 1.985 124.909 122.820 0.173 0.000 2.290 38 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 38 A C -0.511 177.101 177.584 0.047 0.000 1.202 38 A CA -0.593 51.487 52.037 0.070 0.000 0.837 38 A CB 1.065 20.027 19.000 -0.063 0.000 1.139 38 A HN 1.369 nan 8.150 nan 0.000 0.509 39 V N 3.415 123.378 119.914 0.082 0.000 2.444 39 V HA 0.336 4.456 4.120 -0.000 0.000 0.294 39 V C 0.066 176.255 176.094 0.158 0.000 1.022 39 V CA -0.651 61.694 62.300 0.075 0.000 0.850 39 V CB 1.696 33.518 31.823 -0.001 0.000 0.992 39 V HN 0.906 nan 8.190 nan 0.000 0.426 40 K N 4.142 124.652 120.400 0.184 0.000 2.253 40 K HA 0.682 5.002 4.320 -0.000 0.000 0.277 40 K C -1.132 175.734 176.600 0.444 0.000 1.053 40 K CA -0.318 56.120 56.287 0.251 0.000 0.892 40 K CB 1.394 33.972 32.500 0.130 0.000 1.102 40 K HN 0.529 nan 8.250 nan 0.000 0.469 41 V N 4.677 124.827 119.914 0.394 0.000 2.667 41 V HA 0.307 4.427 4.120 -0.000 0.000 0.308 41 V C -0.028 176.262 176.094 0.327 0.000 1.048 41 V CA -1.172 61.324 62.300 0.327 0.000 0.928 41 V CB 1.489 33.432 31.823 0.200 0.000 1.004 41 V HN 0.662 nan 8.190 nan 0.000 0.444 42 L N 3.560 124.847 121.223 0.106 0.000 2.476 42 L HA 0.437 4.777 4.340 -0.000 0.000 0.255 42 L C 1.913 178.837 176.870 0.089 0.000 1.218 42 L CA 1.109 56.013 54.840 0.105 0.000 0.819 42 L CB 0.595 42.553 42.059 -0.168 0.000 1.119 42 L HN 0.826 nan 8.230 nan 0.000 0.485 43 R N 2.728 123.277 120.500 0.082 0.000 2.241 43 R HA 0.240 4.580 4.340 -0.000 0.000 0.224 43 R C 1.497 177.801 176.300 0.008 0.000 1.101 43 R CA 2.261 58.391 56.100 0.050 0.000 0.995 43 R CB -1.689 28.624 30.300 0.021 0.000 0.870 43 R HN 1.536 nan 8.270 nan 0.000 0.463 44 A N -0.129 122.678 122.820 -0.021 0.000 3.242 44 A HA -0.320 4.000 4.320 -0.000 0.000 0.229 44 A C 1.696 179.246 177.584 -0.055 0.000 0.719 44 A CA 1.670 53.685 52.037 -0.037 0.000 1.488 44 A CB -2.094 16.895 19.000 -0.018 0.000 1.153 44 A HN 0.777 nan 8.150 nan 0.000 0.681 45 D N 1.052 121.414 120.400 -0.063 0.000 2.149 45 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 45 D C 1.648 177.872 176.300 -0.127 0.000 0.972 45 D CA 1.629 55.579 54.000 -0.083 0.000 0.835 45 D CB -0.773 39.978 40.800 -0.081 0.000 0.966 45 D HN 0.698 nan 8.370 nan 0.000 0.476 46 L N 0.116 121.234 121.223 -0.175 0.000 2.599 46 L HA 0.223 4.563 4.340 -0.000 0.000 0.230 46 L C 2.560 179.382 176.870 -0.080 0.000 1.141 46 L CA 0.303 54.982 54.840 -0.268 0.000 0.877 46 L CB -0.304 41.484 42.059 -0.451 0.000 1.009 46 L HN 0.022 nan 8.230 nan 0.000 0.447 47 A N 0.328 123.106 122.820 -0.071 0.000 1.854 47 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 47 A C 2.360 179.887 177.584 -0.095 0.000 1.192 47 A CA 0.866 52.858 52.037 -0.076 0.000 0.611 47 A CB -0.266 18.671 19.000 -0.104 0.000 0.832 47 A HN 0.180 nan 8.150 nan 0.000 0.442 48 R N 0.408 120.855 120.500 -0.088 0.000 2.285 48 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 48 R C -0.402 175.880 176.300 -0.029 0.000 1.068 48 R CA 0.435 56.484 56.100 -0.085 0.000 1.004 48 R CB -0.631 29.630 30.300 -0.065 0.000 0.873 48 R HN 0.456 nan 8.270 nan 0.000 0.467 49 D N 0.643 121.052 120.400 0.014 0.000 2.336 49 D HA 0.074 4.713 4.640 -0.000 0.000 0.249 49 D C -1.729 174.714 176.300 0.239 0.000 1.213 49 D CA -2.264 51.805 54.000 0.115 0.000 0.870 49 D CB 1.607 42.471 40.800 0.107 0.000 1.076 49 D HN -0.064 nan 8.370 nan 0.000 0.483 50 P HA -0.136 nan 4.420 nan 0.000 0.216 50 P C 1.418 178.943 177.300 0.375 0.000 1.153 50 P CA 1.105 64.472 63.100 0.446 0.000 0.844 50 P CB 0.088 31.966 31.700 0.297 0.000 0.787 51 S N -0.352 115.501 115.700 0.256 0.000 2.378 51 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 51 S C 1.787 176.439 174.600 0.086 0.000 1.052 51 S CA 1.659 59.932 58.200 0.121 0.000 1.084 51 S CB -2.061 61.176 63.200 0.061 0.000 0.950 51 S HN 0.013 nan 8.310 nan 0.000 0.440 52 F N 1.520 121.533 119.950 0.105 0.000 2.234 52 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 52 F C 2.490 178.388 175.800 0.164 0.000 1.087 52 F CA 0.626 58.697 58.000 0.119 0.000 1.340 52 F CB -1.045 38.030 39.000 0.125 0.000 1.031 52 F HN 0.379 nan 8.300 nan 0.000 0.500 53 Y N 0.674 121.123 120.300 0.248 0.000 2.263 53 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 53 Y C 1.707 177.692 175.900 0.143 0.000 1.130 53 Y CA 1.244 59.437 58.100 0.154 0.000 1.179 53 Y CB -0.893 37.604 38.460 0.063 0.000 0.998 53 Y HN 0.034 nan 8.280 nan 0.000 0.532 54 L N 0.959 121.862 121.223 -0.534 0.000 2.093 54 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 54 L C 3.065 179.809 176.870 -0.210 0.000 1.085 54 L CA 1.795 56.299 54.840 -0.560 0.000 0.755 54 L CB -1.316 40.525 42.059 -0.363 0.000 0.904 54 L HN 0.244 nan 8.230 nan 0.000 0.435 55 R N 0.046 120.498 120.500 -0.080 0.000 2.092 55 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 55 R C 2.009 178.338 176.300 0.048 0.000 1.119 55 R CA 1.810 57.898 56.100 -0.021 0.000 0.970 55 R CB -1.846 28.440 30.300 -0.023 0.000 0.864 55 R HN 0.421 nan 8.270 nan 0.000 0.440 56 F N 1.182 121.122 119.950 -0.015 0.000 2.084 56 F HA -0.118 4.409 4.527 -0.001 0.000 0.296 56 F C 3.190 178.979 175.800 -0.019 0.000 1.111 56 F CA 2.584 60.597 58.000 0.022 0.000 1.224 56 F CB -0.265 38.790 39.000 0.093 0.000 0.991 56 F HN 0.391 nan 8.300 nan 0.000 0.471 57 R N 0.625 121.278 120.500 0.254 0.000 2.115 57 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 57 R C 2.202 178.516 176.300 0.024 0.000 1.133 57 R CA 2.822 58.981 56.100 0.097 0.000 0.935 57 R CB -2.322 27.922 30.300 -0.093 0.000 0.853 57 R HN 0.471 nan 8.270 nan 0.000 0.433 58 R N 1.020 121.503 120.500 -0.028 0.000 2.115 58 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 58 R C 2.132 178.404 176.300 -0.046 0.000 1.111 58 R CA 1.744 57.819 56.100 -0.042 0.000 0.976 58 R CB -0.952 29.314 30.300 -0.056 0.000 0.870 58 R HN 0.796 nan 8.270 nan 0.000 0.445 59 E N 0.259 120.421 120.200 -0.063 0.000 2.077 59 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 59 E C 2.326 178.861 176.600 -0.109 0.000 0.989 59 E CA 1.327 57.664 56.400 -0.105 0.000 0.800 59 E CB -0.264 29.321 29.700 -0.193 0.000 0.746 59 E HN 0.548 nan 8.360 nan 0.000 0.452 60 A N 1.289 124.051 122.820 -0.098 0.000 1.858 60 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 60 A C 2.137 179.688 177.584 -0.055 0.000 1.190 60 A CA 1.610 53.605 52.037 -0.070 0.000 0.617 60 A CB -0.650 18.352 19.000 0.004 0.000 0.827 60 A HN 0.306 nan 8.150 nan 0.000 0.443 61 Q N -1.018 118.762 119.800 -0.033 0.000 2.181 61 Q HA -0.225 4.115 4.340 -0.000 0.000 0.205 61 Q C 1.901 177.877 176.000 -0.039 0.000 0.980 61 Q CA 1.737 57.524 55.803 -0.026 0.000 0.862 61 Q CB -0.237 28.491 28.738 -0.018 0.000 0.905 61 Q HN 0.788 nan 8.270 nan 0.000 0.429 62 N N -0.096 118.572 118.700 -0.053 0.000 2.220 62 N HA -0.040 4.699 4.740 -0.000 0.000 0.182 62 N C 1.584 177.033 175.510 -0.102 0.000 1.023 62 N CA 1.005 54.022 53.050 -0.054 0.000 0.856 62 N CB -0.036 38.428 38.487 -0.037 0.000 0.997 62 N HN 0.186 nan 8.380 nan 0.000 0.429 63 A N 0.509 123.233 122.820 -0.161 0.000 2.024 63 A HA -0.067 4.252 4.320 -0.000 0.000 0.220 63 A C 2.197 179.658 177.584 -0.204 0.000 1.164 63 A CA 1.803 53.667 52.037 -0.288 0.000 0.643 63 A CB -1.016 17.808 19.000 -0.292 0.000 0.806 63 A HN 0.422 nan 8.150 nan 0.000 0.451 64 A N 0.018 122.768 122.820 -0.117 0.000 1.858 64 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 64 A C 2.233 179.792 177.584 -0.041 0.000 1.190 64 A CA 1.730 53.727 52.037 -0.066 0.000 0.617 64 A CB -0.999 17.982 19.000 -0.031 0.000 0.827 64 A HN 1.212 nan 8.150 nan 0.000 0.443 65 A N -1.041 121.761 122.820 -0.031 0.000 2.236 65 A HA 0.466 4.785 4.320 -0.000 0.000 0.214 65 A C 0.358 177.961 177.584 0.032 0.000 1.287 65 A CA 0.183 52.223 52.037 0.004 0.000 0.909 65 A CB -0.706 18.297 19.000 0.005 0.000 0.839 65 A HN 0.388 nan 8.150 nan 0.000 0.486 66 L N 0.327 121.544 121.223 -0.011 0.000 2.372 66 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 66 L C -0.633 176.214 176.870 -0.038 0.000 0.989 66 L CA -0.597 54.261 54.840 0.031 0.000 0.841 66 L CB 1.687 43.688 42.059 -0.097 0.000 1.225 66 L HN 0.206 nan 8.230 nan 0.000 0.414 67 N N 2.481 121.189 118.700 0.012 0.000 2.573 67 N HA 0.380 5.119 4.740 -0.000 0.000 0.262 67 N C -1.369 173.974 175.510 -0.278 0.000 1.029 67 N CA -0.418 52.577 53.050 -0.093 0.000 0.882 67 N CB 0.656 39.135 38.487 -0.014 0.000 1.204 67 N HN 0.607 nan 8.380 nan 0.000 0.519 68 H N 2.188 120.987 119.070 -0.451 0.000 3.029 68 H HA 0.341 4.896 4.556 -0.000 0.000 0.358 68 H C -2.135 173.008 175.328 -0.308 0.000 1.129 68 H CA -1.556 54.143 56.048 -0.582 0.000 1.230 68 H CB 2.218 31.355 29.762 -1.041 0.000 1.827 68 H HN 0.261 nan 8.280 nan 0.000 0.530 69 P HA -0.016 nan 4.420 nan 0.000 0.234 69 P C 0.435 177.759 177.300 0.040 0.000 1.167 69 P CA 1.134 64.173 63.100 -0.102 0.000 0.763 69 P CB 0.244 31.840 31.700 -0.173 0.000 0.835 70 A N -0.792 122.181 122.820 0.255 0.000 2.348 70 A HA 0.286 4.605 4.320 -0.000 0.000 0.224 70 A C 0.953 178.566 177.584 0.048 0.000 1.227 70 A CA -0.065 52.049 52.037 0.129 0.000 0.885 70 A CB -0.207 18.873 19.000 0.133 0.000 0.933 70 A HN 0.125 nan 8.150 nan 0.000 0.506 71 I N 0.790 121.374 120.570 0.023 0.000 2.389 71 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 71 I C -0.407 175.666 176.117 -0.073 0.000 0.999 71 I CA -0.926 60.354 61.300 -0.032 0.000 1.129 71 I CB 2.085 40.003 38.000 -0.138 0.000 1.288 71 I HN -0.189 nan 8.210 nan 0.000 0.444 72 V N 6.079 125.958 119.914 -0.058 0.000 2.584 72 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 72 V C 0.884 176.867 176.094 -0.185 0.000 1.035 72 V CA 0.191 62.429 62.300 -0.103 0.000 1.172 72 V CB 0.482 32.258 31.823 -0.077 0.000 0.896 72 V HN 0.841 nan 8.190 nan 0.000 0.486 73 A N 5.547 128.240 122.820 -0.211 0.000 2.279 73 A HA 0.734 5.053 4.320 -0.000 0.000 0.303 73 A C -0.313 177.043 177.584 -0.381 0.000 1.108 73 A CA -0.429 51.462 52.037 -0.243 0.000 0.830 73 A CB 1.576 20.488 19.000 -0.148 0.000 1.106 73 A HN 1.023 nan 8.150 nan 0.000 0.493 74 V N 2.014 121.760 119.914 -0.281 0.000 2.459 74 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 74 V C -0.289 175.742 176.094 -0.105 0.000 1.029 74 V CA -0.343 61.800 62.300 -0.262 0.000 0.874 74 V CB 0.946 32.680 31.823 -0.148 0.000 0.985 74 V HN 0.851 nan 8.190 nan 0.000 0.438 75 Y N 3.584 123.893 120.300 0.015 0.000 2.343 75 Y HA 0.434 4.984 4.550 -0.000 0.000 0.294 75 Y C 0.943 176.880 175.900 0.060 0.000 1.122 75 Y CA 0.256 58.380 58.100 0.040 0.000 1.173 75 Y CB 0.246 38.742 38.460 0.060 0.000 1.077 75 Y HN 0.773 nan 8.280 nan 0.000 0.542 76 D N -2.471 118.056 120.400 0.211 0.000 2.653 76 D HA 0.412 5.051 4.640 -0.000 0.000 0.258 76 D C -1.348 175.030 176.300 0.131 0.000 1.252 76 D CA -0.263 53.849 54.000 0.188 0.000 0.777 76 D CB 2.062 43.034 40.800 0.287 0.000 1.339 76 D HN -0.138 nan 8.370 nan 0.000 0.422 77 T N -0.404 114.214 114.554 0.107 0.000 2.942 77 T HA 0.769 5.119 4.350 -0.000 0.000 0.327 77 T C -0.615 173.965 174.700 -0.201 0.000 1.360 77 T CA 0.299 62.383 62.100 -0.027 0.000 1.055 77 T CB 1.263 70.133 68.868 0.003 0.000 1.261 77 T HN 0.659 nan 8.240 nan 0.000 0.485 78 G N 1.680 110.041 108.800 -0.732 0.000 2.450 78 G HA2 0.510 4.470 3.960 -0.000 0.000 0.273 78 G HA3 0.510 4.470 3.960 -0.000 0.000 0.273 78 G C -2.018 172.429 174.900 -0.754 0.000 1.221 78 G CA -0.544 44.185 45.100 -0.619 0.000 0.900 78 G HN 0.528 nan 8.290 nan 0.000 0.483 79 E N 0.609 120.651 120.200 -0.263 0.000 2.675 79 E HA 0.510 4.859 4.350 -0.000 0.000 0.236 79 E C -0.277 176.418 176.600 0.157 0.000 1.059 79 E CA -0.533 55.835 56.400 -0.054 0.000 0.775 79 E CB 1.311 30.987 29.700 -0.041 0.000 1.356 79 E HN 0.819 nan 8.360 nan 0.000 0.403 80 A N 2.240 125.254 122.820 0.324 0.000 2.457 80 A HA 0.374 4.694 4.320 -0.000 0.000 0.298 80 A C 0.754 178.395 177.584 0.095 0.000 1.288 80 A CA -0.018 52.155 52.037 0.226 0.000 0.956 80 A CB -0.442 18.678 19.000 0.200 0.000 1.135 80 A HN 0.542 nan 8.150 nan 0.000 0.535 81 E N 2.823 123.059 120.200 0.060 0.000 1.795 81 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 81 E C 0.706 177.313 176.600 0.012 0.000 1.238 81 E CA 0.100 56.511 56.400 0.019 0.000 1.001 81 E CB -0.987 28.718 29.700 0.008 0.000 1.065 81 E HN 1.061 nan 8.360 nan 0.000 0.418 82 T N -0.407 114.151 114.554 0.006 0.000 2.748 82 T HA 0.280 4.630 4.350 -0.000 0.000 0.304 82 T C -1.336 173.357 174.700 -0.012 0.000 1.041 82 T CA -0.639 61.459 62.100 -0.004 0.000 1.033 82 T CB 1.004 69.867 68.868 -0.008 0.000 0.995 82 T HN 0.139 nan 8.240 nan 0.000 0.536 83 P HA 0.099 nan 4.420 nan 0.000 0.222 83 P C 1.515 178.803 177.300 -0.019 0.000 1.147 83 P CA 0.962 64.052 63.100 -0.016 0.000 0.790 83 P CB -0.320 31.370 31.700 -0.016 0.000 0.780 84 A N -1.044 121.763 122.820 -0.021 0.000 2.015 84 A HA 0.337 4.657 4.320 -0.000 0.000 0.219 84 A C 1.359 178.924 177.584 -0.032 0.000 1.163 84 A CA 1.712 53.734 52.037 -0.025 0.000 0.646 84 A CB -0.931 18.054 19.000 -0.025 0.000 0.806 84 A HN 0.365 nan 8.150 nan 0.000 0.448 85 G N -2.036 106.744 108.800 -0.034 0.000 2.291 85 G HA2 0.283 4.243 3.960 -0.000 0.000 0.249 85 G HA3 0.283 4.243 3.960 -0.000 0.000 0.249 85 G C -3.373 171.496 174.900 -0.051 0.000 1.340 85 G CA -0.210 44.862 45.100 -0.046 0.000 1.017 85 G HN 0.146 nan 8.290 nan 0.000 0.470 86 P HA 0.591 nan 4.420 nan 0.000 0.292 86 P C -1.137 176.107 177.300 -0.094 0.000 1.287 86 P CA -0.285 62.760 63.100 -0.092 0.000 0.800 86 P CB 1.833 33.441 31.700 -0.154 0.000 0.945 87 L N 6.627 127.820 121.223 -0.051 0.000 2.342 87 L HA 0.571 4.910 4.340 -0.000 0.000 0.276 87 L C -2.711 174.141 176.870 -0.029 0.000 0.997 87 L CA -2.663 52.151 54.840 -0.044 0.000 0.838 87 L CB 1.759 43.819 42.059 0.003 0.000 1.224 87 L HN 0.189 nan 8.230 nan 0.000 0.416 88 P HA 0.466 nan 4.420 nan 0.000 0.286 88 P C -1.890 175.228 177.300 -0.303 0.000 1.261 88 P CA -0.095 62.796 63.100 -0.348 0.000 0.821 88 P CB 0.942 32.322 31.700 -0.533 0.000 1.013 89 Y N -0.156 120.094 120.300 -0.083 0.000 2.609 89 Y HA 0.762 5.312 4.550 -0.000 0.000 0.336 89 Y C -1.456 174.593 175.900 0.248 0.000 1.129 89 Y CA -1.553 56.624 58.100 0.128 0.000 1.040 89 Y CB 0.848 39.337 38.460 0.049 0.000 1.310 89 Y HN 0.119 nan 8.280 nan 0.000 0.460 90 I N 2.366 123.220 120.570 0.472 0.000 2.569 90 I HA 0.599 4.769 4.170 -0.000 0.000 0.296 90 I C -1.029 175.182 176.117 0.156 0.000 1.028 90 I CA -1.487 59.968 61.300 0.257 0.000 1.082 90 I CB 2.348 40.422 38.000 0.124 0.000 1.264 90 I HN 0.510 nan 8.210 nan 0.000 0.429 91 V N 5.865 125.818 119.914 0.065 0.000 2.311 91 V HA 0.465 4.584 4.120 -0.000 0.000 0.275 91 V C 0.206 176.267 176.094 -0.055 0.000 1.022 91 V CA -0.551 61.723 62.300 -0.044 0.000 0.830 91 V CB 0.747 32.471 31.823 -0.165 0.000 1.012 91 V HN 0.707 nan 8.190 nan 0.000 0.452 92 M N 1.354 120.879 119.600 -0.124 0.000 2.777 92 M HA 0.671 5.151 4.480 -0.000 0.000 0.307 92 M C -0.026 176.032 176.300 -0.404 0.000 1.228 92 M CA -0.682 54.416 55.300 -0.336 0.000 0.871 92 M CB 1.848 34.308 32.600 -0.232 0.000 1.721 92 M HN 0.634 nan 8.290 nan 0.000 0.487 93 E N 1.714 121.513 120.200 -0.669 0.000 2.480 93 E HA -0.048 4.302 4.350 -0.000 0.000 0.258 93 E C -1.598 175.005 176.600 0.005 0.000 0.984 93 E CA -0.013 56.206 56.400 -0.301 0.000 0.930 93 E CB 0.373 29.929 29.700 -0.241 0.000 0.936 93 E HN 0.649 nan 8.360 nan 0.000 0.466 94 Y N 4.019 124.360 120.300 0.069 0.000 2.610 94 Y HA 0.159 4.709 4.550 -0.000 0.000 0.332 94 Y C -0.738 175.186 175.900 0.040 0.000 1.201 94 Y CA -0.257 57.877 58.100 0.057 0.000 1.465 94 Y CB 0.696 39.206 38.460 0.083 0.000 1.283 94 Y HN 0.254 nan 8.280 nan 0.000 0.563 95 V N 6.877 126.597 119.914 -0.324 0.000 2.380 95 V HA 0.124 4.243 4.120 -0.000 0.000 0.286 95 V C -0.496 175.602 176.094 0.006 0.000 1.015 95 V CA -1.068 61.213 62.300 -0.031 0.000 0.834 95 V CB 1.155 32.934 31.823 -0.073 0.000 1.009 95 V HN 0.761 nan 8.190 nan 0.000 0.428 96 D N 3.057 123.707 120.400 0.416 0.000 2.345 96 D HA 0.597 5.236 4.640 -0.000 0.000 0.247 96 D C 0.587 176.982 176.300 0.158 0.000 1.108 96 D CA 1.868 56.114 54.000 0.410 0.000 0.894 96 D CB 1.970 42.963 40.800 0.320 0.000 1.203 96 D HN 0.846 nan 8.370 nan 0.000 0.430 97 G N 1.188 110.056 108.800 0.114 0.000 2.250 97 G HA2 0.176 4.136 3.960 -0.000 0.000 0.196 97 G HA3 0.176 4.136 3.960 -0.000 0.000 0.196 97 G C -0.978 173.944 174.900 0.038 0.000 1.308 97 G CA -0.098 45.040 45.100 0.063 0.000 1.207 97 G HN 1.125 nan 8.290 nan 0.000 0.505 98 V N -2.757 117.170 119.914 0.022 0.000 3.120 98 V HA 0.849 4.969 4.120 -0.000 0.000 0.303 98 V C 0.197 176.294 176.094 0.004 0.000 1.238 98 V CA 0.266 62.576 62.300 0.016 0.000 1.008 98 V CB 1.114 32.953 31.823 0.027 0.000 1.064 98 V HN 2.281 nan 8.190 nan 0.000 0.434 99 T N 1.074 115.629 114.554 0.000 0.000 2.910 99 T HA 0.475 4.825 4.350 -0.000 0.000 0.293 99 T C 1.190 175.884 174.700 -0.010 0.000 1.015 99 T CA -0.236 61.855 62.100 -0.014 0.000 1.094 99 T CB 0.904 69.760 68.868 -0.020 0.000 0.968 99 T HN 0.724 nan 8.240 nan 0.000 0.521 100 L N 1.585 122.790 121.223 -0.029 0.000 2.089 100 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 100 L C 3.202 180.068 176.870 -0.007 0.000 1.079 100 L CA 1.564 56.387 54.840 -0.027 0.000 0.758 100 L CB -0.591 41.432 42.059 -0.059 0.000 0.891 100 L HN 0.764 nan 8.230 nan 0.000 0.433 101 R N 0.092 120.584 120.500 -0.014 0.000 2.092 101 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 101 R C 1.878 178.218 176.300 0.066 0.000 1.119 101 R CA 1.632 57.743 56.100 0.018 0.000 0.970 101 R CB -0.158 30.140 30.300 -0.005 0.000 0.864 101 R HN 0.400 nan 8.270 nan 0.000 0.440 102 D N 0.349 120.784 120.400 0.057 0.000 2.149 102 D HA -0.171 4.468 4.640 -0.000 0.000 0.198 102 D C 1.807 178.173 176.300 0.111 0.000 0.990 102 D CA 1.144 55.202 54.000 0.096 0.000 0.839 102 D CB -0.135 40.704 40.800 0.065 0.000 0.948 102 D HN 0.303 nan 8.370 nan 0.000 0.460 103 I N 0.674 121.281 120.570 0.063 0.000 2.141 103 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 103 I C 2.591 178.731 176.117 0.038 0.000 1.071 103 I CA 0.763 62.086 61.300 0.038 0.000 1.345 103 I CB -0.470 37.539 38.000 0.015 0.000 1.066 103 I HN -0.050 nan 8.210 nan 0.000 0.406 104 V N -0.820 119.121 119.914 0.045 0.000 2.546 104 V HA -0.337 3.782 4.120 -0.000 0.000 0.254 104 V C 2.427 178.567 176.094 0.077 0.000 1.076 104 V CA 2.352 64.681 62.300 0.048 0.000 1.087 104 V CB -1.329 30.527 31.823 0.055 0.000 0.674 104 V HN 0.491 nan 8.190 nan 0.000 0.470 105 H N 2.577 121.661 119.070 0.024 0.000 2.261 105 H HA -0.095 4.460 4.556 -0.000 0.000 0.301 105 H C 2.319 177.662 175.328 0.024 0.000 1.067 105 H CA 2.864 58.928 56.048 0.028 0.000 1.297 105 H CB -0.695 29.085 29.762 0.030 0.000 1.377 105 H HN 0.590 nan 8.280 nan 0.000 0.492 106 T N -0.554 113.915 114.554 -0.141 0.000 3.088 106 T HA -0.015 4.335 4.350 -0.000 0.000 0.259 106 T C 1.249 175.879 174.700 -0.116 0.000 1.122 106 T CA 0.945 62.929 62.100 -0.194 0.000 1.095 106 T CB 0.139 68.972 68.868 -0.058 0.000 0.930 106 T HN 0.612 nan 8.240 nan 0.000 0.508 107 E N 1.033 121.192 120.200 -0.068 0.000 2.354 107 E HA 0.446 4.796 4.350 -0.000 0.000 0.203 107 E C 1.322 177.903 176.600 -0.033 0.000 0.841 107 E CA 0.409 56.783 56.400 -0.043 0.000 1.046 107 E CB -0.048 29.640 29.700 -0.019 0.000 1.040 107 E HN 0.515 nan 8.360 nan 0.000 0.504 108 G N 2.195 110.981 108.800 -0.023 0.000 2.526 108 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.250 108 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.250 108 G C -2.777 172.120 174.900 -0.006 0.000 1.289 108 G CA -0.593 44.507 45.100 -0.001 0.000 0.947 108 G HN 0.085 nan 8.290 nan 0.000 0.517 109 P HA 0.358 nan 4.420 nan 0.000 0.270 109 P C 0.504 177.768 177.300 -0.060 0.000 1.227 109 P CA 0.001 63.057 63.100 -0.073 0.000 0.788 109 P CB 0.306 31.893 31.700 -0.188 0.000 0.926 110 M N 0.087 119.640 119.600 -0.078 0.000 2.283 110 M HA 0.217 4.697 4.480 -0.000 0.000 0.314 110 M C 0.569 176.835 176.300 -0.057 0.000 1.153 110 M CA -0.438 54.831 55.300 -0.053 0.000 1.084 110 M CB 0.468 33.039 32.600 -0.048 0.000 1.468 110 M HN 0.323 nan 8.290 nan 0.000 0.474 111 T N -0.845 113.691 114.554 -0.030 0.000 2.916 111 T HA 0.108 4.458 4.350 -0.000 0.000 0.303 111 T C -2.146 172.533 174.700 -0.035 0.000 1.025 111 T CA -1.287 60.799 62.100 -0.023 0.000 1.142 111 T CB 0.194 69.054 68.868 -0.014 0.000 0.947 111 T HN 0.378 nan 8.240 nan 0.000 0.544 112 P HA -0.181 nan 4.420 nan 0.000 0.214 112 P C 2.030 179.317 177.300 -0.021 0.000 1.169 112 P CA 2.380 65.457 63.100 -0.039 0.000 0.908 112 P CB -0.307 31.372 31.700 -0.035 0.000 0.791 113 K N 0.302 120.684 120.400 -0.031 0.000 2.032 113 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 113 K C 2.256 178.870 176.600 0.024 0.000 1.054 113 K CA 2.231 58.500 56.287 -0.030 0.000 0.941 113 K CB -1.730 30.734 32.500 -0.060 0.000 0.720 113 K HN 0.002 nan 8.250 nan 0.000 0.449 114 R N -0.310 120.193 120.500 0.005 0.000 2.103 114 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 114 R C 2.735 179.040 176.300 0.008 0.000 1.132 114 R CA 1.956 58.062 56.100 0.009 0.000 0.925 114 R CB -1.221 29.076 30.300 -0.006 0.000 0.842 114 R HN 0.616 nan 8.270 nan 0.000 0.430 115 A N 1.307 124.121 122.820 -0.010 0.000 1.873 115 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 115 A C 2.419 179.998 177.584 -0.008 0.000 1.193 115 A CA 1.884 53.908 52.037 -0.021 0.000 0.629 115 A CB -0.751 18.222 19.000 -0.044 0.000 0.826 115 A HN 0.338 nan 8.150 nan 0.000 0.447 116 I N -0.583 119.996 120.570 0.016 0.000 2.087 116 I HA -0.367 3.803 4.170 -0.000 0.000 0.240 116 I C 2.562 178.689 176.117 0.017 0.000 1.054 116 I CA 2.251 63.571 61.300 0.034 0.000 1.311 116 I CB -0.846 37.225 38.000 0.119 0.000 1.024 116 I HN 0.455 nan 8.210 nan 0.000 0.402 117 E N 0.529 120.759 120.200 0.051 0.000 2.049 117 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 117 E C 2.206 178.798 176.600 -0.013 0.000 1.007 117 E CA 1.980 58.387 56.400 0.013 0.000 0.809 117 E CB -0.296 29.431 29.700 0.046 0.000 0.749 117 E HN 0.317 nan 8.360 nan 0.000 0.450 118 V N 1.581 121.490 119.914 -0.008 0.000 2.250 118 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 118 V C 2.235 178.309 176.094 -0.034 0.000 1.060 118 V CA 1.656 63.944 62.300 -0.020 0.000 1.030 118 V CB -0.594 31.215 31.823 -0.023 0.000 0.643 118 V HN 0.297 nan 8.190 nan 0.000 0.445 119 I N 0.606 121.152 120.570 -0.040 0.000 2.315 119 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 119 I C 2.741 178.823 176.117 -0.059 0.000 1.117 119 I CA 1.697 62.965 61.300 -0.053 0.000 1.404 119 I CB -1.775 36.192 38.000 -0.055 0.000 1.071 119 I HN 0.324 nan 8.210 nan 0.000 0.419 120 A N 1.027 123.811 122.820 -0.059 0.000 1.940 120 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 120 A C 1.981 179.537 177.584 -0.046 0.000 1.176 120 A CA 2.083 54.078 52.037 -0.069 0.000 0.631 120 A CB -0.579 18.365 19.000 -0.093 0.000 0.814 120 A HN 0.341 nan 8.150 nan 0.000 0.446 121 D N -0.010 120.370 120.400 -0.034 0.000 2.084 121 D HA -0.015 4.625 4.640 -0.000 0.000 0.196 121 D C 2.344 178.633 176.300 -0.019 0.000 0.985 121 D CA 1.613 55.606 54.000 -0.011 0.000 0.826 121 D CB -0.695 40.102 40.800 -0.006 0.000 0.978 121 D HN 0.380 nan 8.370 nan 0.000 0.456 122 A N 0.690 123.486 122.820 -0.040 0.000 1.896 122 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 122 A C 2.587 180.133 177.584 -0.065 0.000 1.206 122 A CA 2.061 54.061 52.037 -0.062 0.000 0.647 122 A CB -1.285 17.668 19.000 -0.078 0.000 0.828 122 A HN 0.404 nan 8.150 nan 0.000 0.455 123 C N -1.769 117.499 119.300 -0.054 0.000 2.398 123 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 123 C C 2.834 177.807 174.990 -0.028 0.000 1.222 123 C CA 1.489 60.483 59.018 -0.040 0.000 1.746 123 C CB -1.450 26.258 27.740 -0.054 0.000 2.039 123 C HN 0.760 nan 8.230 nan 0.000 0.470 124 Q N 0.561 120.352 119.800 -0.015 0.000 1.998 124 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 124 Q C 2.427 178.353 176.000 -0.123 0.000 1.002 124 Q CA 2.654 58.469 55.803 0.020 0.000 0.858 124 Q CB -0.575 28.233 28.738 0.116 0.000 0.932 124 Q HN 0.674 nan 8.270 nan 0.000 0.416 125 A N -0.020 122.647 122.820 -0.256 0.000 1.896 125 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 125 A C 2.117 179.560 177.584 -0.235 0.000 1.206 125 A CA 2.047 53.819 52.037 -0.441 0.000 0.647 125 A CB -1.132 17.744 19.000 -0.208 0.000 0.828 125 A HN 0.410 nan 8.150 nan 0.000 0.455 126 L N -0.986 120.135 121.223 -0.170 0.000 1.976 126 L HA -0.225 4.114 4.340 -0.000 0.000 0.209 126 L C 2.504 179.095 176.870 -0.465 0.000 1.071 126 L CA 1.832 56.489 54.840 -0.305 0.000 0.746 126 L CB -0.664 41.322 42.059 -0.122 0.000 0.890 126 L HN 0.502 nan 8.230 nan 0.000 0.432 127 N N -0.423 118.228 118.700 -0.081 0.000 2.091 127 N HA -0.287 4.453 4.740 -0.000 0.000 0.193 127 N C 1.710 177.232 175.510 0.020 0.000 1.021 127 N CA 1.478 54.577 53.050 0.081 0.000 0.862 127 N CB -0.257 38.292 38.487 0.104 0.000 1.018 127 N HN 0.212 nan 8.380 nan 0.000 0.429 128 F N 0.641 120.506 119.950 -0.142 0.000 2.046 128 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 128 F C 2.806 178.539 175.800 -0.112 0.000 1.123 128 F CA 1.930 59.867 58.000 -0.105 0.000 1.199 128 F CB -1.069 37.822 39.000 -0.182 0.000 0.972 128 F HN 0.056 nan 8.300 nan 0.000 0.474 129 S N -0.771 114.971 115.700 0.070 0.000 2.365 129 S HA -0.316 4.154 4.470 -0.000 0.000 0.225 129 S C 1.927 176.518 174.600 -0.015 0.000 1.039 129 S CA 2.120 60.346 58.200 0.044 0.000 1.033 129 S CB -0.815 62.424 63.200 0.065 0.000 0.887 129 S HN 0.687 nan 8.310 nan 0.000 0.447 130 H N -0.028 119.086 119.070 0.073 0.000 2.353 130 H HA -0.026 4.529 4.556 -0.000 0.000 0.300 130 H C 2.446 177.760 175.328 -0.024 0.000 1.090 130 H CA 1.429 57.495 56.048 0.029 0.000 1.327 130 H CB -0.324 29.455 29.762 0.028 0.000 1.383 130 H HN 0.386 nan 8.280 nan 0.000 0.508 131 Q N 1.091 120.902 119.800 0.020 0.000 2.197 131 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 131 Q C 0.840 176.768 176.000 -0.120 0.000 0.993 131 Q CA 2.039 57.782 55.803 -0.100 0.000 0.883 131 Q CB -0.027 28.535 28.738 -0.293 0.000 0.916 131 Q HN 0.515 nan 8.270 nan 0.000 0.418 132 N N -1.775 116.856 118.700 -0.116 0.000 2.270 132 N HA 0.249 4.989 4.740 -0.000 0.000 0.198 132 N C 0.157 175.660 175.510 -0.013 0.000 1.117 132 N CA 0.600 53.599 53.050 -0.085 0.000 0.845 132 N CB 1.219 39.651 38.487 -0.090 0.000 0.980 132 N HN 0.319 nan 8.380 nan 0.000 0.486 133 G N 0.323 109.137 108.800 0.023 0.000 2.132 133 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.234 133 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.234 133 G C -0.408 174.533 174.900 0.068 0.000 0.989 133 G CA -0.252 44.873 45.100 0.041 0.000 0.676 133 G HN 0.213 nan 8.290 nan 0.000 0.522 134 I N 1.681 122.314 120.570 0.104 0.000 2.362 134 I HA 0.529 4.698 4.170 -0.000 0.000 0.289 134 I C 0.769 177.025 176.117 0.232 0.000 0.994 134 I CA -1.324 60.060 61.300 0.139 0.000 1.158 134 I CB 1.454 39.540 38.000 0.143 0.000 1.315 134 I HN 0.259 nan 8.210 nan 0.000 0.451 135 I N 2.191 122.884 120.570 0.204 0.000 2.499 135 I HA 0.340 4.510 4.170 -0.000 0.000 0.296 135 I C 1.124 177.334 176.117 0.155 0.000 0.992 135 I CA -0.512 60.934 61.300 0.243 0.000 1.297 135 I CB 1.111 39.188 38.000 0.129 0.000 1.410 135 I HN 0.652 nan 8.210 nan 0.000 0.507 136 H N 6.078 125.160 119.070 0.021 0.000 2.415 136 H HA 0.038 4.594 4.556 -0.001 0.000 0.297 136 H C 0.932 176.144 175.328 -0.194 0.000 1.048 136 H CA 1.546 57.449 56.048 -0.243 0.000 1.365 136 H CB 0.439 29.931 29.762 -0.450 0.000 1.421 136 H HN 0.809 nan 8.280 nan 0.000 0.533 137 R N -0.620 119.942 120.500 0.104 0.000 3.862 137 R HA -0.188 4.152 4.340 -0.000 0.000 0.470 137 R C -0.488 175.864 176.300 0.087 0.000 0.879 137 R CA 1.377 57.508 56.100 0.051 0.000 1.508 137 R CB -1.851 28.438 30.300 -0.019 0.000 2.170 137 R HN 0.327 nan 8.270 nan 0.000 0.496 138 D N 0.796 121.359 120.400 0.272 0.000 2.849 138 D HA 0.240 4.880 4.640 -0.000 0.000 0.314 138 D C -0.910 175.419 176.300 0.047 0.000 1.210 138 D CA -0.249 53.845 54.000 0.156 0.000 0.756 138 D CB 0.909 41.755 40.800 0.077 0.000 1.222 138 D HN 0.039 nan 8.370 nan 0.000 0.521 139 V N 2.876 122.720 119.914 -0.117 0.000 2.455 139 V HA 0.403 4.523 4.120 -0.000 0.000 0.273 139 V C 0.493 176.449 176.094 -0.230 0.000 1.045 139 V CA -0.052 62.054 62.300 -0.324 0.000 0.976 139 V CB 0.678 32.334 31.823 -0.278 0.000 0.993 139 V HN 0.360 nan 8.190 nan 0.000 0.475 140 K N 5.736 125.947 120.400 -0.315 0.000 2.579 140 K HA 0.503 4.823 4.320 -0.000 0.000 0.284 140 K C -2.685 173.651 176.600 -0.440 0.000 0.990 140 K CA -1.483 54.504 56.287 -0.501 0.000 0.880 140 K CB 2.312 34.582 32.500 -0.384 0.000 1.488 140 K HN 0.167 nan 8.250 nan 0.000 0.425 141 P HA -0.186 nan 4.420 nan 0.000 0.218 141 P C 1.136 178.329 177.300 -0.178 0.000 1.148 141 P CA 1.743 64.665 63.100 -0.297 0.000 0.822 141 P CB -0.003 31.545 31.700 -0.254 0.000 0.784 142 A N -0.440 122.282 122.820 -0.163 0.000 2.167 142 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 142 A C 1.710 179.247 177.584 -0.079 0.000 1.151 142 A CA 0.833 52.816 52.037 -0.090 0.000 0.735 142 A CB -0.789 18.172 19.000 -0.065 0.000 0.802 142 A HN 0.144 nan 8.150 nan 0.000 0.467 143 N N -0.389 118.247 118.700 -0.108 0.000 2.238 143 N HA 0.284 5.023 4.740 -0.000 0.000 0.222 143 N C -0.701 174.759 175.510 -0.083 0.000 1.133 143 N CA 0.253 53.259 53.050 -0.073 0.000 0.854 143 N CB 0.746 39.198 38.487 -0.058 0.000 1.041 143 N HN 0.400 nan 8.380 nan 0.000 0.510 144 I N 1.803 122.315 120.570 -0.097 0.000 2.447 144 I HA 0.355 4.524 4.170 -0.000 0.000 0.287 144 I C -0.034 176.051 176.117 -0.054 0.000 1.023 144 I CA -0.670 60.583 61.300 -0.078 0.000 1.083 144 I CB 1.577 39.516 38.000 -0.102 0.000 1.245 144 I HN -0.176 nan 8.210 nan 0.000 0.434 145 M N 5.206 124.785 119.600 -0.034 0.000 2.761 145 M HA 0.703 5.182 4.480 -0.000 0.000 0.305 145 M C -1.543 174.749 176.300 -0.014 0.000 1.235 145 M CA -0.962 54.324 55.300 -0.024 0.000 0.850 145 M CB 2.712 35.298 32.600 -0.023 0.000 1.744 145 M HN 0.165 nan 8.290 nan 0.000 0.480 146 I N 1.414 121.981 120.570 -0.005 0.000 2.406 146 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 146 I C 0.258 176.384 176.117 0.017 0.000 0.999 146 I CA -0.358 60.944 61.300 0.004 0.000 1.124 146 I CB 1.566 39.568 38.000 0.004 0.000 1.289 146 I HN 0.934 nan 8.210 nan 0.000 0.441 147 S N 3.620 119.334 115.700 0.023 0.000 2.580 147 S HA 0.337 4.807 4.470 -0.000 0.000 0.266 147 S C 1.496 176.121 174.600 0.042 0.000 1.354 147 S CA 0.426 58.650 58.200 0.040 0.000 1.008 147 S CB 0.978 64.202 63.200 0.040 0.000 0.898 147 S HN 0.737 nan 8.310 nan 0.000 0.555 148 A N 1.992 124.845 122.820 0.056 0.000 1.849 148 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 148 A C 2.191 179.795 177.584 0.033 0.000 1.202 148 A CA 2.444 54.508 52.037 0.046 0.000 0.629 148 A CB -1.930 17.102 19.000 0.052 0.000 0.834 148 A HN 1.170 nan 8.150 nan 0.000 0.447 149 T N -3.109 111.465 114.554 0.034 0.000 3.320 149 T HA 0.020 4.370 4.350 -0.000 0.000 0.258 149 T C 0.622 175.334 174.700 0.020 0.000 1.176 149 T CA 0.764 62.879 62.100 0.025 0.000 1.037 149 T CB -0.741 68.141 68.868 0.024 0.000 0.958 149 T HN 0.561 nan 8.240 nan 0.000 0.545 150 N N 0.211 118.924 118.700 0.021 0.000 2.818 150 N HA -0.131 4.608 4.740 -0.000 0.000 0.250 150 N C 0.017 175.535 175.510 0.013 0.000 1.108 150 N CA 0.616 53.676 53.050 0.016 0.000 0.745 150 N CB -1.504 36.991 38.487 0.013 0.000 1.104 150 N HN 0.811 nan 8.380 nan 0.000 0.557 151 A N 0.205 123.035 122.820 0.015 0.000 2.316 151 A HA 0.590 4.910 4.320 -0.000 0.000 0.284 151 A C 0.737 178.327 177.584 0.009 0.000 1.115 151 A CA -0.297 51.747 52.037 0.012 0.000 0.812 151 A CB 1.005 20.014 19.000 0.014 0.000 1.064 151 A HN 0.055 nan 8.150 nan 0.000 0.489 152 V N 2.815 122.733 119.914 0.006 0.000 2.546 152 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 152 V C -0.010 176.087 176.094 0.006 0.000 1.050 152 V CA -0.338 61.962 62.300 0.001 0.000 0.981 152 V CB 0.935 32.754 31.823 -0.006 0.000 0.990 152 V HN 0.811 nan 8.190 nan 0.000 0.474 153 K N 3.107 123.508 120.400 0.001 0.000 2.468 153 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 153 K C -1.446 175.161 176.600 0.012 0.000 0.932 153 K CA -0.614 55.678 56.287 0.008 0.000 0.794 153 K CB 2.422 34.923 32.500 0.002 0.000 1.241 153 K HN 0.383 nan 8.250 nan 0.000 0.428 154 V N 4.350 124.294 119.914 0.049 0.000 2.349 154 V HA 0.414 4.533 4.120 -0.000 0.000 0.284 154 V C -0.379 175.869 176.094 0.258 0.000 1.014 154 V CA -0.790 61.565 62.300 0.093 0.000 0.826 154 V CB 0.912 32.782 31.823 0.079 0.000 1.009 154 V HN 0.696 nan 8.190 nan 0.000 0.431 155 M N 1.959 121.681 119.600 0.203 0.000 2.792 155 M HA 0.733 5.213 4.480 -0.000 0.000 0.294 155 M C -0.499 176.011 176.300 0.350 0.000 1.215 155 M CA -0.585 54.876 55.300 0.268 0.000 0.883 155 M CB 0.533 33.186 32.600 0.089 0.000 1.620 155 M HN 0.413 nan 8.290 nan 0.000 0.511 156 D N 0.580 121.163 120.400 0.304 0.000 4.844 156 D HA -0.131 4.509 4.640 -0.000 0.000 0.239 156 D C -1.554 174.711 176.300 -0.058 0.000 1.115 156 D CA 0.696 54.783 54.000 0.145 0.000 1.241 156 D CB -0.844 39.977 40.800 0.035 0.000 0.748 156 D HN 0.332 nan 8.370 nan 0.000 0.368 181 Q N 0.789 120.593 119.800 0.007 0.000 2.171 181 Q HA 0.100 4.440 4.340 -0.000 0.000 0.243 181 Q C -1.759 174.187 176.000 -0.091 0.000 0.781 181 Q CA 0.074 55.868 55.803 -0.015 0.000 1.009 181 Q CB -1.167 27.563 28.738 -0.014 0.000 1.340 181 Q HN 0.853 nan 8.270 nan 0.000 0.378 182 Y N 1.624 122.002 120.300 0.130 0.000 2.607 182 Y HA 0.319 4.868 4.550 -0.000 0.000 0.266 182 Y C 0.976 176.901 175.900 0.041 0.000 1.178 182 Y CA -0.757 57.411 58.100 0.114 0.000 1.226 182 Y CB 0.667 39.156 38.460 0.049 0.000 1.144 182 Y HN 0.134 nan 8.280 nan 0.000 0.528 183 L N -0.280 120.983 121.223 0.068 0.000 2.439 183 L HA 0.316 4.656 4.340 -0.000 0.000 0.269 183 L C 0.809 177.543 176.870 -0.227 0.000 1.179 183 L CA -0.253 54.560 54.840 -0.046 0.000 0.828 183 L CB 0.386 42.406 42.059 -0.066 0.000 1.106 183 L HN 0.217 nan 8.230 nan 0.000 0.467 184 S N 2.279 117.882 115.700 -0.162 0.000 2.587 184 S HA 0.204 4.674 4.470 -0.000 0.000 0.260 184 S C -1.635 172.650 174.600 -0.525 0.000 1.353 184 S CA -0.566 57.380 58.200 -0.424 0.000 0.995 184 S CB 0.808 63.842 63.200 -0.277 0.000 0.912 184 S HN 0.623 nan 8.310 nan 0.000 0.568 185 P HA -0.083 nan 4.420 nan 0.000 0.215 185 P C 1.579 178.735 177.300 -0.241 0.000 1.157 185 P CA 1.230 64.109 63.100 -0.368 0.000 0.859 185 P CB -0.123 31.361 31.700 -0.360 0.000 0.786 186 E N 0.478 120.539 120.200 -0.232 0.000 2.274 186 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 186 E C 1.965 178.492 176.600 -0.122 0.000 0.996 186 E CA 1.051 57.362 56.400 -0.149 0.000 0.840 186 E CB -0.660 28.964 29.700 -0.127 0.000 0.772 186 E HN 0.320 nan 8.360 nan 0.000 0.491 187 Q N 0.562 120.278 119.800 -0.140 0.000 2.096 187 Q HA -0.004 4.335 4.340 -0.000 0.000 0.197 187 Q C 2.210 178.155 176.000 -0.092 0.000 0.964 187 Q CA 1.231 56.973 55.803 -0.102 0.000 0.838 187 Q CB -0.093 28.587 28.738 -0.097 0.000 0.906 187 Q HN 0.343 nan 8.270 nan 0.000 0.444 188 A N 1.229 123.978 122.820 -0.118 0.000 1.865 188 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 188 A C 2.091 179.636 177.584 -0.065 0.000 1.191 188 A CA 1.778 53.762 52.037 -0.088 0.000 0.623 188 A CB -0.648 18.292 19.000 -0.100 0.000 0.826 188 A HN 0.364 nan 8.150 nan 0.000 0.444 189 R N -1.078 119.377 120.500 -0.074 0.000 2.285 189 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 189 R C 1.010 177.280 176.300 -0.050 0.000 1.068 189 R CA 0.741 56.807 56.100 -0.056 0.000 1.004 189 R CB -0.405 29.860 30.300 -0.059 0.000 0.873 189 R HN 0.827 nan 8.270 nan 0.000 0.467 190 G N 1.841 110.607 108.800 -0.056 0.000 2.324 190 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.292 190 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.292 190 G C -0.584 174.288 174.900 -0.045 0.000 1.079 190 G CA 0.421 45.492 45.100 -0.048 0.000 1.026 190 G HN 0.398 nan 8.290 nan 0.000 0.506 191 D N -0.005 120.363 120.400 -0.053 0.000 2.425 191 D HA 0.451 5.091 4.640 -0.000 0.000 0.274 191 D C 1.314 177.587 176.300 -0.046 0.000 1.242 191 D CA 0.328 54.300 54.000 -0.048 0.000 1.060 191 D CB 0.298 41.065 40.800 -0.054 0.000 1.112 191 D HN 0.440 nan 8.370 nan 0.000 0.561 192 S N -0.280 115.395 115.700 -0.043 0.000 2.592 192 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 192 S C 0.249 174.822 174.600 -0.044 0.000 1.326 192 S CA -0.931 57.246 58.200 -0.039 0.000 1.024 192 S CB 1.125 64.306 63.200 -0.032 0.000 0.921 192 S HN 0.356 nan 8.310 nan 0.000 0.527 193 V N -0.570 119.321 119.914 -0.038 0.000 2.667 193 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 193 V C -0.809 175.265 176.094 -0.033 0.000 1.048 193 V CA -0.915 61.363 62.300 -0.038 0.000 0.928 193 V CB 1.397 33.202 31.823 -0.031 0.000 1.004 193 V HN 1.039 nan 8.190 nan 0.000 0.444 194 D N 2.577 122.952 120.400 -0.041 0.000 2.677 194 D HA 0.554 5.194 4.640 -0.000 0.000 0.298 194 D C 0.803 177.041 176.300 -0.103 0.000 1.250 194 D CA -0.110 53.855 54.000 -0.058 0.000 0.888 194 D CB 1.436 42.202 40.800 -0.056 0.000 1.397 194 D HN 0.740 nan 8.370 nan 0.000 0.461 195 A N 0.342 123.045 122.820 -0.193 0.000 1.903 195 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 195 A C 2.059 179.510 177.584 -0.223 0.000 1.191 195 A CA 2.358 54.136 52.037 -0.432 0.000 0.638 195 A CB -0.791 17.896 19.000 -0.522 0.000 0.823 195 A HN 0.538 nan 8.150 nan 0.000 0.451 196 R N -0.419 120.017 120.500 -0.107 0.000 2.103 196 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 196 R C 2.655 178.966 176.300 0.018 0.000 1.142 196 R CA 1.582 57.668 56.100 -0.022 0.000 0.960 196 R CB -0.746 29.546 30.300 -0.014 0.000 0.858 196 R HN 0.582 nan 8.270 nan 0.000 0.439 197 S N 0.299 115.991 115.700 -0.014 0.000 2.359 197 S HA -0.193 4.276 4.470 -0.000 0.000 0.224 197 S C 1.442 176.083 174.600 0.070 0.000 1.035 197 S CA 1.685 59.890 58.200 0.007 0.000 1.018 197 S CB -0.344 62.840 63.200 -0.027 0.000 0.876 197 S HN 0.254 nan 8.310 nan 0.000 0.448 198 D N 0.688 121.115 120.400 0.046 0.000 2.116 198 D HA -0.096 4.544 4.640 -0.000 0.000 0.193 198 D C 2.130 178.482 176.300 0.086 0.000 0.998 198 D CA 1.353 55.399 54.000 0.078 0.000 0.836 198 D CB -0.814 40.084 40.800 0.163 0.000 0.951 198 D HN 0.281 nan 8.370 nan 0.000 0.449 199 V N 0.583 120.549 119.914 0.086 0.000 2.233 199 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 199 V C 2.190 178.362 176.094 0.130 0.000 1.063 199 V CA 2.019 64.383 62.300 0.106 0.000 1.032 199 V CB -0.801 31.102 31.823 0.133 0.000 0.645 199 V HN 0.240 nan 8.190 nan 0.000 0.446 200 Y N 1.299 121.627 120.300 0.047 0.000 2.053 200 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 200 Y C 2.846 178.780 175.900 0.057 0.000 1.159 200 Y CA 2.283 60.417 58.100 0.057 0.000 1.125 200 Y CB -0.492 37.987 38.460 0.032 0.000 0.969 200 Y HN 0.226 nan 8.280 nan 0.000 0.492 201 S N 0.315 116.148 115.700 0.222 0.000 2.374 201 S HA -0.253 4.216 4.470 -0.000 0.000 0.227 201 S C 1.851 176.462 174.600 0.018 0.000 1.037 201 S CA 1.595 59.873 58.200 0.131 0.000 1.024 201 S CB -0.817 62.435 63.200 0.087 0.000 0.861 201 S HN 0.471 nan 8.310 nan 0.000 0.456 202 L N 2.031 123.247 121.223 -0.011 0.000 2.005 202 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 202 L C 2.364 179.209 176.870 -0.042 0.000 1.072 202 L CA 2.109 56.919 54.840 -0.051 0.000 0.744 202 L CB -1.514 40.516 42.059 -0.048 0.000 0.895 202 L HN 0.289 nan 8.230 nan 0.000 0.433 203 G N -0.667 108.108 108.800 -0.041 0.000 2.574 203 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 203 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 203 G C 1.619 176.494 174.900 -0.042 0.000 1.173 203 G CA 1.441 46.512 45.100 -0.050 0.000 0.772 203 G HN 0.583 nan 8.290 nan 0.000 0.585 204 C N -0.584 118.662 119.300 -0.091 0.000 2.388 204 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 204 C C 2.920 177.989 174.990 0.131 0.000 1.210 204 C CA 0.834 59.861 59.018 0.015 0.000 1.743 204 C CB -1.315 26.512 27.740 0.146 0.000 2.047 204 C HN 0.294 nan 8.230 nan 0.000 0.458 205 V N 0.708 120.657 119.914 0.058 0.000 2.469 205 V HA -0.170 3.949 4.120 -0.000 0.000 0.251 205 V C 2.242 178.343 176.094 0.011 0.000 1.064 205 V CA 2.132 64.414 62.300 -0.031 0.000 1.066 205 V CB -0.599 31.115 31.823 -0.181 0.000 0.667 205 V HN 0.542 nan 8.190 nan 0.000 0.461 206 L N -0.244 120.987 121.223 0.014 0.000 1.961 206 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 206 L C 2.208 179.102 176.870 0.041 0.000 1.072 206 L CA 2.730 57.574 54.840 0.006 0.000 0.749 206 L CB -1.520 40.535 42.059 -0.006 0.000 0.889 206 L HN 0.523 nan 8.230 nan 0.000 0.432 207 Y N 0.429 120.690 120.300 -0.064 0.000 2.096 207 Y HA -0.380 4.170 4.550 -0.000 0.000 0.276 207 Y C 2.697 178.565 175.900 -0.055 0.000 1.209 207 Y CA 2.369 60.426 58.100 -0.072 0.000 1.137 207 Y CB -0.069 38.328 38.460 -0.104 0.000 0.956 207 Y HN 0.380 nan 8.280 nan 0.000 0.506 208 E N -0.297 120.057 120.200 0.257 0.000 2.058 208 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 208 E C 2.244 178.885 176.600 0.067 0.000 0.997 208 E CA 2.211 58.725 56.400 0.190 0.000 0.801 208 E CB -0.368 29.453 29.700 0.201 0.000 0.746 208 E HN 0.538 nan 8.360 nan 0.000 0.450 209 V N -0.998 118.924 119.914 0.012 0.000 2.548 209 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 209 V C 2.465 178.494 176.094 -0.109 0.000 1.055 209 V CA 1.038 63.314 62.300 -0.040 0.000 1.065 209 V CB -0.702 31.093 31.823 -0.045 0.000 0.681 209 V HN 0.100 nan 8.190 nan 0.000 0.462 210 L N 1.501 122.640 121.223 -0.140 0.000 2.007 210 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 210 L C 3.055 179.695 176.870 -0.383 0.000 1.073 210 L CA 2.290 56.977 54.840 -0.255 0.000 0.744 210 L CB -1.101 40.808 42.059 -0.250 0.000 0.898 210 L HN 0.576 nan 8.230 nan 0.000 0.435 211 T N -3.353 111.040 114.554 -0.269 0.000 2.985 211 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 211 T C 1.476 176.137 174.700 -0.065 0.000 1.076 211 T CA 0.725 62.721 62.100 -0.174 0.000 1.135 211 T CB 0.035 68.857 68.868 -0.077 0.000 0.890 211 T HN 0.535 nan 8.240 nan 0.000 0.480 212 G N 1.728 110.506 108.800 -0.037 0.000 2.132 212 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.234 212 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.234 212 G C -0.232 174.714 174.900 0.077 0.000 0.989 212 G CA 0.243 45.355 45.100 0.019 0.000 0.676 212 G HN 1.072 nan 8.290 nan 0.000 0.522 213 E N -1.646 118.623 120.200 0.114 0.000 2.401 213 E HA 0.638 4.988 4.350 -0.000 0.000 0.280 213 E C -3.351 173.345 176.600 0.159 0.000 1.039 213 E CA -2.309 54.168 56.400 0.127 0.000 0.814 213 E CB 1.131 30.891 29.700 0.099 0.000 1.275 213 E HN 0.084 nan 8.360 nan 0.000 0.448 214 P HA 0.128 nan 4.420 nan 0.000 0.272 214 P C -2.106 175.031 177.300 -0.270 0.000 1.230 214 P CA -1.230 61.852 63.100 -0.029 0.000 0.788 214 P CB 0.166 31.770 31.700 -0.159 0.000 0.949 215 P HA -0.042 nan 4.420 nan 0.000 0.216 215 P C -0.177 176.532 177.300 -0.986 0.000 1.153 215 P CA 1.323 63.565 63.100 -1.430 0.000 0.844 215 P CB 0.007 30.760 31.700 -1.578 0.000 0.787 216 F N 0.112 119.813 119.950 -0.415 0.000 2.303 216 F HA 0.201 4.728 4.527 -0.000 0.000 0.368 216 F C 1.068 176.731 175.800 -0.228 0.000 1.105 216 F CA -1.058 56.744 58.000 -0.330 0.000 1.153 216 F CB 0.136 38.848 39.000 -0.480 0.000 1.362 216 F HN -0.261 nan 8.300 nan 0.000 0.511 217 T N 2.105 116.656 114.554 -0.006 0.000 2.777 217 T HA 0.077 4.427 4.350 -0.000 0.000 0.273 217 T C 0.916 175.620 174.700 0.006 0.000 1.016 217 T CA 0.007 62.109 62.100 0.002 0.000 1.156 217 T CB 0.256 69.140 68.868 0.026 0.000 1.019 217 T HN 0.715 nan 8.240 nan 0.000 0.503 218 G N 2.528 111.324 108.800 -0.008 0.000 2.611 218 G HA2 0.477 4.436 3.960 -0.000 0.000 0.273 218 G HA3 0.477 4.436 3.960 -0.000 0.000 0.273 218 G C 0.169 175.070 174.900 0.002 0.000 1.305 218 G CA 0.154 45.249 45.100 -0.009 0.000 1.010 218 G HN 0.878 nan 8.290 nan 0.000 0.509 219 D N -2.906 117.494 120.400 0.000 0.000 1.517 219 D HA -0.083 4.557 4.640 -0.000 0.000 0.477 219 D C 0.864 177.164 176.300 -0.000 0.000 1.281 219 D CA 0.771 54.773 54.000 0.002 0.000 0.605 219 D CB -0.671 40.130 40.800 0.002 0.000 3.220 219 D HN 0.721 nan 8.370 nan 0.000 0.200 220 S N -0.049 115.650 115.700 -0.002 0.000 2.751 220 S HA 0.767 5.237 4.470 -0.000 0.000 0.310 220 S C -2.284 172.317 174.600 0.001 0.000 1.128 220 S CA -0.679 57.520 58.200 -0.002 0.000 0.931 220 S CB 2.688 65.885 63.200 -0.006 0.000 1.177 220 S HN -0.017 nan 8.310 nan 0.000 0.530 221 P HA 0.106 nan 4.420 nan 0.000 0.218 221 P C 1.804 179.114 177.300 0.018 0.000 1.151 221 P CA 0.566 63.672 63.100 0.011 0.000 0.850 221 P CB -0.359 31.348 31.700 0.012 0.000 0.801 222 V N 1.266 121.187 119.914 0.013 0.000 2.380 222 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 222 V C 2.367 178.483 176.094 0.036 0.000 1.063 222 V CA 3.237 65.549 62.300 0.020 0.000 1.055 222 V CB -1.466 30.360 31.823 0.005 0.000 0.657 222 V HN 0.271 nan 8.190 nan 0.000 0.455 223 S N -0.207 115.503 115.700 0.017 0.000 2.355 223 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 223 S C 1.905 176.519 174.600 0.024 0.000 1.031 223 S CA 1.756 59.970 58.200 0.023 0.000 0.993 223 S CB -0.877 62.320 63.200 -0.004 0.000 0.859 223 S HN 0.526 nan 8.310 nan 0.000 0.453 224 V N 2.862 122.777 119.914 0.002 0.000 2.407 224 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 224 V C 3.146 179.218 176.094 -0.038 0.000 1.055 224 V CA 1.624 63.905 62.300 -0.030 0.000 1.049 224 V CB -1.703 30.120 31.823 -0.000 0.000 0.662 224 V HN 0.678 nan 8.190 nan 0.000 0.455 225 A N -0.495 122.352 122.820 0.047 0.000 1.877 225 A HA -0.257 4.062 4.320 -0.000 0.000 0.216 225 A C 2.180 179.756 177.584 -0.013 0.000 1.186 225 A CA 1.975 54.059 52.037 0.078 0.000 0.620 225 A CB -0.849 18.184 19.000 0.056 0.000 0.822 225 A HN 0.618 nan 8.150 nan 0.000 0.443 226 Y N 0.564 120.795 120.300 -0.115 0.000 2.102 226 Y HA -0.345 4.205 4.550 -0.001 0.000 0.280 226 Y C 2.484 178.229 175.900 -0.258 0.000 1.178 226 Y CA 2.517 60.530 58.100 -0.145 0.000 1.146 226 Y CB -0.677 37.711 38.460 -0.120 0.000 0.968 226 Y HN 0.457 nan 8.280 nan 0.000 0.504 227 Q N -0.991 118.549 119.800 -0.434 0.000 2.045 227 Q HA -0.273 4.066 4.340 -0.000 0.000 0.206 227 Q C 2.258 177.488 176.000 -1.282 0.000 0.991 227 Q CA 1.933 57.191 55.803 -0.908 0.000 0.851 227 Q CB -0.349 27.811 28.738 -0.964 0.000 0.911 227 Q HN 0.633 nan 8.270 nan 0.000 0.418 228 H N -0.814 117.710 119.070 -0.910 0.000 2.265 228 H HA -0.148 4.407 4.556 -0.001 0.000 0.295 228 H C 2.221 177.325 175.328 -0.374 0.000 1.084 228 H CA 1.912 57.655 56.048 -0.507 0.000 1.261 228 H CB -0.389 29.282 29.762 -0.153 0.000 1.360 228 H HN 0.142 nan 8.280 nan 0.000 0.487 229 V N 0.448 120.226 119.914 -0.227 0.000 2.307 229 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 229 V C 2.325 178.239 176.094 -0.301 0.000 1.045 229 V CA 1.958 64.124 62.300 -0.223 0.000 1.024 229 V CB -0.298 31.417 31.823 -0.179 0.000 0.651 229 V HN 0.264 nan 8.190 nan 0.000 0.449 230 R N -1.223 118.951 120.500 -0.543 0.000 2.307 230 R HA 0.167 4.506 4.340 -0.000 0.000 0.200 230 R C 0.318 176.343 176.300 -0.458 0.000 0.893 230 R CA -0.092 55.687 56.100 -0.536 0.000 1.042 230 R CB 0.501 30.444 30.300 -0.596 0.000 1.059 230 R HN 0.378 nan 8.270 nan 0.000 0.530 231 E N 0.965 120.840 120.200 -0.541 0.000 2.248 231 E HA 0.151 4.501 4.350 -0.000 0.000 0.272 231 E C -0.910 175.649 176.600 -0.070 0.000 1.008 231 E CA -0.383 55.852 56.400 -0.275 0.000 0.856 231 E CB 1.091 30.638 29.700 -0.255 0.000 1.120 231 E HN -0.057 nan 8.360 nan 0.000 0.397 232 D N 1.740 122.195 120.400 0.092 0.000 2.264 232 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 232 D C -2.192 174.303 176.300 0.326 0.000 1.070 232 D CA -1.609 52.509 54.000 0.197 0.000 0.912 232 D CB 0.825 41.689 40.800 0.107 0.000 1.193 232 D HN 0.024 nan 8.370 nan 0.000 0.427 233 P HA 0.217 nan 4.420 nan 0.000 0.275 233 P C -0.107 177.195 177.300 0.003 0.000 1.227 233 P CA -0.230 62.819 63.100 -0.085 0.000 0.781 233 P CB 0.759 32.359 31.700 -0.165 0.000 0.906 234 I N 4.773 125.332 120.570 -0.019 0.000 2.441 234 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 234 I C -1.892 174.318 176.117 0.155 0.000 1.049 234 I CA -2.422 58.928 61.300 0.083 0.000 1.381 234 I CB 1.093 39.147 38.000 0.090 0.000 1.409 234 I HN 0.167 nan 8.210 nan 0.000 0.523 235 P HA -0.046 nan 4.420 nan 0.000 0.255 235 P C -1.930 175.363 177.300 -0.013 0.000 1.173 235 P CA -0.719 62.408 63.100 0.044 0.000 0.780 235 P CB -0.081 31.633 31.700 0.023 0.000 0.758 236 P HA -0.216 nan 4.420 nan 0.000 0.217 236 P C 1.253 178.418 177.300 -0.224 0.000 1.148 236 P CA 1.618 64.434 63.100 -0.474 0.000 0.828 236 P CB -0.224 31.002 31.700 -0.790 0.000 0.783 237 S N 0.240 115.868 115.700 -0.120 0.000 2.423 237 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 237 S C 1.906 176.492 174.600 -0.023 0.000 1.014 237 S CA 0.918 59.087 58.200 -0.051 0.000 0.965 237 S CB -1.185 61.994 63.200 -0.035 0.000 0.785 237 S HN 0.174 nan 8.310 nan 0.000 0.495 238 A N 0.622 123.430 122.820 -0.020 0.000 2.579 238 A HA 0.452 4.771 4.320 -0.000 0.000 0.273 238 A C 1.666 179.258 177.584 0.013 0.000 1.363 238 A CA -0.499 51.538 52.037 -0.000 0.000 0.953 238 A CB -0.225 18.780 19.000 0.009 0.000 1.034 238 A HN 0.357 nan 8.150 nan 0.000 0.536 239 R N -1.424 119.081 120.500 0.009 0.000 2.635 239 R HA 0.147 4.487 4.340 -0.000 0.000 0.241 239 R C -0.673 175.673 176.300 0.076 0.000 0.941 239 R CA 0.234 56.357 56.100 0.038 0.000 1.014 239 R CB 0.526 30.854 30.300 0.046 0.000 1.517 239 R HN 0.695 nan 8.270 nan 0.000 0.594 240 H N 1.469 120.500 119.070 -0.066 0.000 3.083 240 H HA 0.085 4.641 4.556 -0.001 0.000 0.339 240 H C -0.527 174.766 175.328 -0.059 0.000 1.020 240 H CA -0.720 55.293 56.048 -0.059 0.000 1.360 240 H CB 1.176 30.894 29.762 -0.074 0.000 1.811 240 H HN -0.074 nan 8.280 nan 0.000 0.493 241 E N 3.381 123.482 120.200 -0.165 0.000 2.435 241 E HA 0.204 4.553 4.350 -0.000 0.000 0.256 241 E C 0.976 177.584 176.600 0.013 0.000 1.245 241 E CA 0.247 56.597 56.400 -0.082 0.000 0.989 241 E CB -0.188 29.440 29.700 -0.120 0.000 0.983 241 E HN 1.022 nan 8.360 nan 0.000 0.480 242 G N -0.104 108.698 108.800 0.003 0.000 2.273 242 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.280 242 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.280 242 G C -0.707 174.212 174.900 0.032 0.000 1.047 242 G CA 0.381 45.492 45.100 0.019 0.000 0.869 242 G HN 0.315 nan 8.290 nan 0.000 0.502 243 L N 0.903 122.137 121.223 0.018 0.000 2.333 243 L HA 0.698 5.038 4.340 -0.000 0.000 0.280 243 L C 0.945 177.806 176.870 -0.015 0.000 1.004 243 L CA -0.588 54.249 54.840 -0.005 0.000 0.820 243 L CB 1.584 43.628 42.059 -0.025 0.000 1.247 243 L HN 0.444 nan 8.230 nan 0.000 0.416 244 S N 2.466 118.157 115.700 -0.015 0.000 2.576 244 S HA 0.311 4.781 4.470 -0.000 0.000 0.272 244 S C 1.469 176.065 174.600 -0.008 0.000 1.352 244 S CA 0.290 58.484 58.200 -0.010 0.000 1.021 244 S CB 0.935 64.131 63.200 -0.006 0.000 0.887 244 S HN 0.769 nan 8.310 nan 0.000 0.542 245 A N 2.780 125.599 122.820 -0.002 0.000 1.858 245 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 245 A C 1.639 179.228 177.584 0.008 0.000 1.190 245 A CA 1.945 53.983 52.037 0.002 0.000 0.617 245 A CB -1.370 17.632 19.000 0.003 0.000 0.827 245 A HN 1.030 nan 8.150 nan 0.000 0.443 246 D N -0.674 119.733 120.400 0.013 0.000 2.347 246 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 246 D C 1.620 177.938 176.300 0.031 0.000 0.985 246 D CA 0.259 54.273 54.000 0.024 0.000 0.879 246 D CB -0.134 40.683 40.800 0.028 0.000 0.919 246 D HN 0.323 nan 8.370 nan 0.000 0.526 247 L N 0.797 122.030 121.223 0.017 0.000 2.044 247 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 247 L C 1.030 177.905 176.870 0.008 0.000 1.075 247 L CA 1.921 56.768 54.840 0.011 0.000 0.747 247 L CB -0.398 41.656 42.059 -0.007 0.000 0.903 247 L HN -0.082 nan 8.230 nan 0.000 0.435 248 D N 0.490 120.888 120.400 -0.004 0.000 2.117 248 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 248 D C 2.285 178.599 176.300 0.024 0.000 0.987 248 D CA 1.493 55.490 54.000 -0.005 0.000 0.829 248 D CB -0.039 40.754 40.800 -0.012 0.000 0.961 248 D HN 0.437 nan 8.370 nan 0.000 0.460 249 A N 0.547 123.385 122.820 0.029 0.000 1.896 249 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 249 A C 2.540 180.169 177.584 0.075 0.000 1.206 249 A CA 2.263 54.324 52.037 0.040 0.000 0.647 249 A CB -1.005 18.018 19.000 0.038 0.000 0.828 249 A HN 0.184 nan 8.150 nan 0.000 0.455 250 V N -0.505 119.477 119.914 0.114 0.000 2.307 250 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 250 V C 2.576 178.794 176.094 0.207 0.000 1.045 250 V CA 1.858 64.291 62.300 0.223 0.000 1.024 250 V CB -0.994 30.931 31.823 0.171 0.000 0.651 250 V HN 0.397 nan 8.190 nan 0.000 0.449 251 V N -0.234 119.741 119.914 0.102 0.000 2.231 251 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 251 V C 2.436 178.586 176.094 0.093 0.000 1.054 251 V CA 1.847 64.196 62.300 0.083 0.000 1.015 251 V CB -0.720 31.125 31.823 0.036 0.000 0.638 251 V HN 0.377 nan 8.190 nan 0.000 0.444 252 L N -0.138 121.131 121.223 0.076 0.000 2.083 252 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 252 L C 2.480 179.378 176.870 0.047 0.000 1.083 252 L CA 2.148 57.024 54.840 0.060 0.000 0.752 252 L CB -1.184 40.904 42.059 0.048 0.000 0.899 252 L HN 0.434 nan 8.230 nan 0.000 0.433 253 K N 0.201 120.621 120.400 0.033 0.000 2.063 253 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 253 K C 2.072 178.663 176.600 -0.015 0.000 1.048 253 K CA 1.598 57.832 56.287 -0.090 0.000 0.928 253 K CB -0.131 32.156 32.500 -0.355 0.000 0.713 253 K HN 0.240 nan 8.250 nan 0.000 0.442 254 A N 0.422 123.338 122.820 0.161 0.000 1.902 254 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 254 A C 1.715 179.351 177.584 0.088 0.000 1.181 254 A CA 1.381 53.533 52.037 0.193 0.000 0.623 254 A CB -0.504 18.598 19.000 0.169 0.000 0.818 254 A HN 0.319 nan 8.150 nan 0.000 0.443 255 L N 0.174 121.398 121.223 0.001 0.000 2.688 255 L HA 0.296 4.636 4.340 -0.000 0.000 0.234 255 L C 0.907 177.947 176.870 0.284 0.000 1.192 255 L CA -0.307 54.499 54.840 -0.056 0.000 0.984 255 L CB -0.632 41.318 42.059 -0.182 0.000 1.232 255 L HN 0.317 nan 8.230 nan 0.000 0.465 256 A N 0.334 123.286 122.820 0.220 0.000 2.488 256 A HA 0.163 4.483 4.320 -0.000 0.000 0.249 256 A C 1.255 178.959 177.584 0.201 0.000 1.083 256 A CA -0.242 51.892 52.037 0.162 0.000 0.768 256 A CB 0.485 19.523 19.000 0.064 0.000 1.017 256 A HN 0.151 nan 8.150 nan 0.000 0.496 257 K N 1.897 122.379 120.400 0.137 0.000 2.002 257 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 257 K C 0.676 177.276 176.600 -0.000 0.000 1.048 257 K CA 1.322 57.649 56.287 0.067 0.000 0.930 257 K CB -0.550 31.970 32.500 0.034 0.000 0.714 257 K HN 0.819 nan 8.250 nan 0.000 0.438 258 N N 1.053 119.756 118.700 0.004 0.000 2.514 258 N HA 0.018 4.758 4.740 -0.000 0.000 0.277 258 N C -2.039 173.467 175.510 -0.007 0.000 1.126 258 N CA -1.337 51.704 53.050 -0.016 0.000 0.978 258 N CB 1.539 40.016 38.487 -0.017 0.000 1.106 258 N HN -0.221 nan 8.380 nan 0.000 0.461 259 P HA -0.106 nan 4.420 nan 0.000 0.218 259 P C 0.448 177.743 177.300 -0.009 0.000 1.148 259 P CA 1.074 64.167 63.100 -0.011 0.000 0.822 259 P CB 0.287 31.970 31.700 -0.028 0.000 0.784 260 E N -0.654 119.536 120.200 -0.017 0.000 2.204 260 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 260 E C 1.345 177.925 176.600 -0.033 0.000 0.989 260 E CA 0.992 57.379 56.400 -0.021 0.000 0.824 260 E CB -0.959 28.728 29.700 -0.021 0.000 0.756 260 E HN 0.291 nan 8.360 nan 0.000 0.477 261 N N -0.364 118.317 118.700 -0.032 0.000 2.412 261 N HA 0.040 4.780 4.740 -0.000 0.000 0.184 261 N C 0.189 175.647 175.510 -0.087 0.000 1.101 261 N CA 0.165 53.185 53.050 -0.051 0.000 0.881 261 N CB 0.316 38.785 38.487 -0.029 0.000 0.969 261 N HN -0.013 nan 8.380 nan 0.000 0.459 262 R N -0.263 120.206 120.500 -0.053 0.000 2.652 262 R HA 0.193 4.533 4.340 -0.000 0.000 0.272 262 R C -0.353 175.864 176.300 -0.139 0.000 1.162 262 R CA -0.532 55.533 56.100 -0.058 0.000 1.199 262 R CB 0.222 30.563 30.300 0.069 0.000 1.166 262 R HN 0.106 nan 8.270 nan 0.000 0.597 263 Y N 0.943 121.261 120.300 0.031 0.000 2.480 263 Y HA -0.066 4.484 4.550 -0.000 0.000 0.338 263 Y C 1.542 177.448 175.900 0.009 0.000 1.220 263 Y CA 0.236 58.347 58.100 0.019 0.000 1.430 263 Y CB 0.581 39.053 38.460 0.020 0.000 1.311 263 Y HN 0.381 nan 8.280 nan 0.000 0.575 264 Q N 0.822 120.717 119.800 0.159 0.000 2.396 264 Q HA 0.098 4.438 4.340 -0.000 0.000 0.209 264 Q C 0.025 176.057 176.000 0.054 0.000 0.906 264 Q CA 0.561 56.408 55.803 0.073 0.000 0.927 264 Q CB 0.411 29.173 28.738 0.039 0.000 1.069 264 Q HN 0.813 nan 8.270 nan 0.000 0.523 265 T N -3.391 111.217 114.554 0.089 0.000 2.883 265 T HA 0.650 4.999 4.350 -0.000 0.000 0.296 265 T C 0.853 175.597 174.700 0.072 0.000 1.117 265 T CA -0.242 61.898 62.100 0.067 0.000 1.006 265 T CB 1.687 70.596 68.868 0.068 0.000 1.191 265 T HN -0.060 nan 8.240 nan 0.000 0.508 266 A N 0.839 123.715 122.820 0.094 0.000 1.940 266 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 266 A C 2.493 180.069 177.584 -0.013 0.000 1.176 266 A CA 2.015 54.081 52.037 0.049 0.000 0.631 266 A CB -1.449 17.618 19.000 0.111 0.000 0.814 266 A HN 1.225 nan 8.150 nan 0.000 0.446 267 A N -0.276 122.559 122.820 0.025 0.000 1.865 267 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 267 A C 1.946 179.519 177.584 -0.019 0.000 1.191 267 A CA 1.752 53.794 52.037 0.009 0.000 0.623 267 A CB -0.692 18.329 19.000 0.035 0.000 0.826 267 A HN 0.613 nan 8.150 nan 0.000 0.444 268 E N -1.176 119.032 120.200 0.013 0.000 2.097 268 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 268 E C 2.034 178.583 176.600 -0.086 0.000 1.000 268 E CA 1.731 58.162 56.400 0.051 0.000 0.804 268 E CB -0.251 29.544 29.700 0.158 0.000 0.740 268 E HN 0.766 nan 8.360 nan 0.000 0.454 269 M N 0.489 119.881 119.600 -0.346 0.000 2.064 269 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 269 M C 2.429 178.417 176.300 -0.520 0.000 1.073 269 M CA 1.588 56.297 55.300 -0.986 0.000 1.124 269 M CB -0.080 32.075 32.600 -0.741 0.000 1.326 269 M HN -0.152 nan 8.290 nan 0.000 0.410 270 R N 0.320 120.658 120.500 -0.270 0.000 2.133 270 R HA -0.209 4.130 4.340 -0.000 0.000 0.247 270 R C 2.021 178.245 176.300 -0.126 0.000 1.151 270 R CA 1.798 57.799 56.100 -0.164 0.000 0.971 270 R CB -0.629 29.611 30.300 -0.100 0.000 0.866 270 R HN 0.612 nan 8.270 nan 0.000 0.447 271 A N 1.410 124.171 122.820 -0.099 0.000 1.863 271 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 271 A C 1.841 179.404 177.584 -0.034 0.000 1.233 271 A CA 2.290 54.301 52.037 -0.043 0.000 0.655 271 A CB -1.078 17.921 19.000 -0.002 0.000 0.839 271 A HN 0.441 nan 8.150 nan 0.000 0.454 272 D N -0.658 119.721 120.400 -0.035 0.000 2.149 272 D HA -0.093 4.546 4.640 -0.000 0.000 0.198 272 D C 1.905 178.198 176.300 -0.011 0.000 0.990 272 D CA 1.031 55.043 54.000 0.019 0.000 0.839 272 D CB -0.308 40.574 40.800 0.137 0.000 0.948 272 D HN 0.402 nan 8.370 nan 0.000 0.460 273 L N -0.186 120.990 121.223 -0.078 0.000 2.012 273 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 273 L C 2.388 179.248 176.870 -0.017 0.000 1.073 273 L CA 0.858 55.667 54.840 -0.051 0.000 0.748 273 L CB -0.139 41.864 42.059 -0.094 0.000 0.891 273 L HN -0.031 nan 8.230 nan 0.000 0.431 274 V N -1.204 118.672 119.914 -0.063 0.000 2.951 274 V HA -0.117 4.003 4.120 -0.000 0.000 0.255 274 V C 2.250 178.356 176.094 0.018 0.000 1.088 274 V CA 0.948 63.195 62.300 -0.088 0.000 1.109 274 V CB -0.581 31.135 31.823 -0.179 0.000 0.724 274 V HN 0.345 nan 8.190 nan 0.000 0.471 275 R N -0.365 120.145 120.500 0.017 0.000 2.328 275 R HA -0.015 4.325 4.340 -0.000 0.000 0.207 275 R C 1.758 178.092 176.300 0.056 0.000 1.056 275 R CA 0.657 56.780 56.100 0.038 0.000 1.016 275 R CB -0.090 30.232 30.300 0.036 0.000 0.872 275 R HN 0.390 nan 8.270 nan 0.000 0.471 276 V N -1.523 118.432 119.914 0.070 0.000 3.431 276 V HA -0.039 4.081 4.120 -0.000 0.000 0.253 276 V C 0.894 177.046 176.094 0.097 0.000 1.184 276 V CA 0.354 62.695 62.300 0.069 0.000 1.104 276 V CB -0.103 31.753 31.823 0.054 0.000 0.799 276 V HN 0.240 nan 8.190 nan 0.000 0.462 277 H N 1.607 120.673 119.070 -0.007 0.000 2.540 277 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 277 H C 0.688 176.014 175.328 -0.004 0.000 1.107 277 H CA 1.000 57.043 56.048 -0.007 0.000 1.223 277 H CB -0.445 29.313 29.762 -0.008 0.000 1.340 277 H HN 0.449 nan 8.280 nan 0.000 0.618 278 N N 0.000 118.728 118.700 0.047 0.000 1.763 278 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 278 N CA 0.000 53.058 53.050 0.013 0.000 0.885 278 N CB 0.000 38.504 38.487 0.029 0.000 1.341 278 N HN 0.000 nan 8.380 nan 0.000 0.667