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 1fv1_1_D DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.235 176.600 -0.608 0.000 1.382 4 E CA 0.000 56.205 56.400 -0.324 0.000 0.976 4 E CB 0.000 29.567 29.700 -0.221 0.000 0.812 5 H N -0.051 118.983 119.070 -0.060 0.000 2.930 5 H HA 0.547 5.099 4.556 -0.007 0.000 0.371 5 H C -1.227 174.018 175.328 -0.138 0.000 1.169 5 H CA -0.444 55.519 56.048 -0.141 0.000 1.157 5 H CB 2.182 31.941 29.762 -0.006 0.000 1.789 5 H HN -0.058 nan 8.280 nan 0.000 0.547 6 V N 4.144 123.979 119.914 -0.132 0.000 2.577 6 V HA 0.385 4.501 4.120 -0.007 0.000 0.303 6 V C 0.044 176.088 176.094 -0.083 0.000 1.042 6 V CA -0.576 61.670 62.300 -0.090 0.000 0.872 6 V CB 2.198 33.956 31.823 -0.109 0.000 0.998 6 V HN 0.532 nan 8.190 nan 0.000 0.423 7 I N 5.595 126.176 120.570 0.019 0.000 2.406 7 I HA 0.548 4.714 4.170 -0.007 0.000 0.290 7 I C -0.775 175.278 176.117 -0.107 0.000 0.999 7 I CA -0.372 60.962 61.300 0.056 0.000 1.124 7 I CB 1.765 39.874 38.000 0.182 0.000 1.289 7 I HN 0.433 nan 8.210 nan 0.000 0.441 8 I N 5.804 126.250 120.570 -0.206 0.000 2.498 8 I HA 0.264 4.430 4.170 -0.007 0.000 0.290 8 I C -0.343 175.397 176.117 -0.629 0.000 1.032 8 I CA -0.620 60.486 61.300 -0.324 0.000 1.073 8 I CB 2.102 39.983 38.000 -0.199 0.000 1.251 8 I HN 0.563 nan 8.210 nan 0.000 0.426 9 Q N 5.877 125.216 119.800 -0.768 0.000 2.421 9 Q HA 0.626 4.962 4.340 -0.007 0.000 0.242 9 Q C -1.101 174.563 176.000 -0.560 0.000 1.024 9 Q CA -0.564 54.635 55.803 -1.006 0.000 0.891 9 Q CB 1.260 29.507 28.738 -0.818 0.000 1.222 9 Q HN 0.781 nan 8.270 nan 0.000 0.483 10 A N 4.891 127.414 122.820 -0.496 0.000 2.303 10 A HA 0.568 4.884 4.320 -0.007 0.000 0.320 10 A C -0.926 176.499 177.584 -0.265 0.000 1.192 10 A CA -0.621 51.259 52.037 -0.261 0.000 0.821 10 A CB 0.758 19.689 19.000 -0.115 0.000 1.188 10 A HN 0.869 nan 8.150 nan 0.000 0.492 11 E N 1.110 121.244 120.200 -0.111 0.000 2.393 11 E HA 0.818 5.164 4.350 -0.007 0.000 0.273 11 E C -1.196 175.518 176.600 0.189 0.000 0.918 11 E CA -0.718 55.665 56.400 -0.027 0.000 0.773 11 E CB 2.085 31.803 29.700 0.031 0.000 1.275 11 E HN 0.864 nan 8.360 nan 0.000 0.451 12 F N -0.650 119.381 119.950 0.135 0.000 2.693 12 F HA 0.683 5.204 4.527 -0.009 0.000 0.309 12 F C -2.264 173.633 175.800 0.161 0.000 1.129 12 F CA -1.299 56.783 58.000 0.137 0.000 0.948 12 F CB 1.312 40.388 39.000 0.128 0.000 1.315 12 F HN 0.554 nan 8.300 nan 0.000 0.447 13 Y N 2.652 123.217 120.300 0.441 0.000 2.421 13 Y HA 0.738 5.283 4.550 -0.008 0.000 0.339 13 Y C -2.073 173.999 175.900 0.287 0.000 0.996 13 Y CA -1.284 56.997 58.100 0.301 0.000 1.046 13 Y CB 2.017 40.570 38.460 0.155 0.000 1.226 13 Y HN 0.945 nan 8.280 nan 0.000 0.445 14 L N 6.653 127.770 121.223 -0.178 0.000 2.349 14 L HA 0.596 4.931 4.340 -0.007 0.000 0.278 14 L C -1.675 175.164 176.870 -0.051 0.000 0.996 14 L CA -0.312 54.495 54.840 -0.054 0.000 0.825 14 L CB 1.148 43.153 42.059 -0.091 0.000 1.243 14 L HN 0.655 nan 8.230 nan 0.000 0.412 15 N N 5.282 124.044 118.700 0.103 0.000 2.417 15 N HA 0.576 5.312 4.740 -0.007 0.000 0.300 15 N C -2.017 173.523 175.510 0.049 0.000 1.102 15 N CA -1.309 51.814 53.050 0.121 0.000 0.886 15 N CB 1.763 40.355 38.487 0.176 0.000 1.203 15 N HN 0.498 nan 8.380 nan 0.000 0.496 16 P HA 0.157 nan 4.420 nan 0.000 0.255 16 P C -0.454 176.874 177.300 0.047 0.000 1.248 16 P CA 0.325 63.453 63.100 0.046 0.000 0.807 16 P CB 0.439 32.146 31.700 0.012 0.000 1.150 17 D N 0.880 121.300 120.400 0.033 0.000 2.263 17 D HA -0.138 4.498 4.640 -0.007 0.000 0.208 17 D C 0.519 176.818 176.300 -0.001 0.000 0.971 17 D CA 0.646 54.668 54.000 0.035 0.000 0.867 17 D CB -0.401 40.434 40.800 0.058 0.000 0.929 17 D HN 0.210 nan 8.370 nan 0.000 0.492 18 Q N -0.688 119.083 119.800 -0.047 0.000 2.470 18 Q HA -0.147 4.189 4.340 -0.007 0.000 0.294 18 Q C -0.907 174.925 176.000 -0.280 0.000 1.356 18 Q CA 0.299 56.051 55.803 -0.085 0.000 0.805 18 Q CB -2.249 26.568 28.738 0.132 0.000 1.157 18 Q HN 0.247 nan 8.270 nan 0.000 0.431 19 S N -0.311 115.134 115.700 -0.425 0.000 2.472 19 S HA 0.831 5.297 4.470 -0.007 0.000 0.303 19 S C 0.340 174.700 174.600 -0.399 0.000 1.099 19 S CA -0.217 57.831 58.200 -0.254 0.000 1.077 19 S CB 2.182 65.351 63.200 -0.052 0.000 1.031 19 S HN 0.445 nan 8.310 nan 0.000 0.487 20 G N 0.657 109.291 108.800 -0.276 0.000 2.574 20 G HA2 0.682 4.638 3.960 -0.007 0.000 0.299 20 G HA3 0.682 4.638 3.960 -0.007 0.000 0.299 20 G C -1.631 172.996 174.900 -0.454 0.000 1.298 20 G CA -0.628 44.294 45.100 -0.297 0.000 0.952 20 G HN 0.642 nan 8.290 nan 0.000 0.477 21 E N -0.410 119.344 120.200 -0.744 0.000 2.366 21 E HA 0.616 4.962 4.350 -0.007 0.000 0.278 21 E C -2.228 174.270 176.600 -0.170 0.000 0.923 21 E CA -0.818 55.257 56.400 -0.542 0.000 0.761 21 E CB 2.598 31.724 29.700 -0.956 0.000 1.231 21 E HN 0.297 nan 8.360 nan 0.000 0.443 22 F N 5.030 124.922 119.950 -0.096 0.000 2.617 22 F HA 0.491 5.014 4.527 -0.007 0.000 0.325 22 F C -1.503 174.300 175.800 0.005 0.000 1.179 22 F CA -0.477 57.525 58.000 0.003 0.000 0.965 22 F CB 1.252 40.307 39.000 0.091 0.000 1.232 22 F HN 0.552 nan 8.300 nan 0.000 0.461 23 M N 4.368 123.775 119.600 -0.321 0.000 2.622 23 M HA 0.694 5.170 4.480 -0.007 0.000 0.276 23 M C -2.358 173.676 176.300 -0.442 0.000 1.265 23 M CA -0.653 54.477 55.300 -0.284 0.000 0.850 23 M CB 1.929 34.490 32.600 -0.065 0.000 1.720 23 M HN 0.264 nan 8.290 nan 0.000 0.465 24 F N 1.010 120.473 119.950 -0.812 0.000 2.482 24 F HA 0.651 5.175 4.527 -0.004 0.000 0.331 24 F C -0.627 175.025 175.800 -0.246 0.000 1.115 24 F CA -0.490 57.162 58.000 -0.580 0.000 0.955 24 F CB 1.486 40.053 39.000 -0.722 0.000 1.136 24 F HN 0.733 nan 8.300 nan 0.000 0.452 25 D N 3.271 123.634 120.400 -0.062 0.000 2.350 25 D HA 0.271 4.907 4.640 -0.007 0.000 0.245 25 D C -1.745 174.635 176.300 0.133 0.000 1.036 25 D CA -0.269 53.760 54.000 0.048 0.000 0.848 25 D CB 1.860 42.654 40.800 -0.009 0.000 1.307 25 D HN 0.337 nan 8.370 nan 0.000 0.469 26 F N 3.178 123.154 119.950 0.043 0.000 2.496 26 F HA 0.219 4.742 4.527 -0.007 0.000 0.341 26 F C -0.326 175.511 175.800 0.061 0.000 1.134 26 F CA -0.738 57.289 58.000 0.045 0.000 0.968 26 F CB 0.671 39.691 39.000 0.033 0.000 1.205 26 F HN 0.242 nan 8.300 nan 0.000 0.436 27 D N 4.596 124.693 120.400 -0.505 0.000 2.701 27 D HA -0.185 4.451 4.640 -0.007 0.000 0.235 27 D C 1.277 177.515 176.300 -0.104 0.000 1.155 27 D CA 1.882 55.667 54.000 -0.359 0.000 0.649 27 D CB -1.125 39.379 40.800 -0.494 0.000 1.050 27 D HN 1.261 nan 8.370 nan 0.000 0.425 28 G N -1.080 107.702 108.800 -0.030 0.000 2.195 28 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.246 28 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.246 28 G C -0.085 174.884 174.900 0.114 0.000 0.984 28 G CA 0.323 45.451 45.100 0.047 0.000 0.633 28 G HN 0.480 nan 8.290 nan 0.000 0.525 29 D N 0.395 120.880 120.400 0.141 0.000 2.269 29 D HA 0.436 5.072 4.640 -0.007 0.000 0.244 29 D C -0.160 176.274 176.300 0.224 0.000 0.992 29 D CA -0.415 53.698 54.000 0.188 0.000 0.894 29 D CB 1.537 42.470 40.800 0.221 0.000 1.248 29 D HN 0.349 nan 8.370 nan 0.000 0.468 30 E N 1.912 122.248 120.200 0.227 0.000 2.229 30 E HA 0.133 4.479 4.350 -0.007 0.000 0.283 30 E C 0.721 177.534 176.600 0.355 0.000 1.030 30 E CA -0.301 56.242 56.400 0.238 0.000 0.836 30 E CB 0.776 30.609 29.700 0.221 0.000 1.068 30 E HN 0.408 nan 8.360 nan 0.000 0.401 31 I N 4.899 125.666 120.570 0.328 0.000 2.339 31 I HA 0.033 4.199 4.170 -0.007 0.000 0.245 31 I C 0.557 177.073 176.117 0.665 0.000 1.096 31 I CA 0.652 62.246 61.300 0.491 0.000 1.408 31 I CB -0.024 38.211 38.000 0.391 0.000 1.092 31 I HN 0.477 nan 8.210 nan 0.000 0.423 32 F N -0.308 119.777 119.950 0.226 0.000 2.842 32 F HA 0.484 5.008 4.527 -0.006 0.000 0.319 32 F C -0.969 174.855 175.800 0.039 0.000 1.159 32 F CA -1.224 56.773 58.000 -0.005 0.000 0.902 32 F CB 0.852 39.539 39.000 -0.522 0.000 1.311 32 F HN -0.016 nan 8.300 nan 0.000 0.453 33 H N -0.593 118.559 119.070 0.137 0.000 2.990 33 H HA 0.798 5.350 4.556 -0.007 0.000 0.343 33 H C -2.152 173.329 175.328 0.255 0.000 1.270 33 H CA -1.171 54.945 56.048 0.112 0.000 1.118 33 H CB 1.544 31.353 29.762 0.078 0.000 1.861 33 H HN 0.708 nan 8.280 nan 0.000 0.544 34 V N 1.775 121.913 119.914 0.373 0.000 2.398 34 V HA 0.050 4.166 4.120 -0.007 0.000 0.286 34 V C 0.186 176.447 176.094 0.278 0.000 1.026 34 V CA -0.577 61.860 62.300 0.227 0.000 0.868 34 V CB 1.286 33.245 31.823 0.227 0.000 0.982 34 V HN 0.765 nan 8.190 nan 0.000 0.443 35 D N 5.637 126.134 120.400 0.161 0.000 2.342 35 D HA 0.063 4.699 4.640 -0.007 0.000 0.260 35 D C 1.082 177.455 176.300 0.123 0.000 1.278 35 D CA -0.329 53.781 54.000 0.183 0.000 0.910 35 D CB 1.147 42.017 40.800 0.116 0.000 1.079 35 D HN 0.317 nan 8.370 nan 0.000 0.496 36 M N 3.316 122.991 119.600 0.125 0.000 2.149 36 M HA -0.139 4.336 4.480 -0.007 0.000 0.261 36 M C 2.012 178.356 176.300 0.073 0.000 1.064 36 M CA 0.942 56.297 55.300 0.091 0.000 1.102 36 M CB -1.521 31.130 32.600 0.086 0.000 1.369 36 M HN 0.497 nan 8.290 nan 0.000 0.408 37 A N 0.566 123.431 122.820 0.074 0.000 1.841 37 A HA -0.143 4.173 4.320 -0.007 0.000 0.214 37 A C 2.232 179.846 177.584 0.050 0.000 1.195 37 A CA 1.543 53.617 52.037 0.061 0.000 0.611 37 A CB -0.531 18.507 19.000 0.063 0.000 0.835 37 A HN 0.487 nan 8.150 nan 0.000 0.443 38 K N -0.539 119.892 120.400 0.052 0.000 2.487 38 K HA 0.055 4.371 4.320 -0.007 0.000 0.192 38 K C -0.431 176.185 176.600 0.026 0.000 1.027 38 K CA 0.346 56.655 56.287 0.037 0.000 1.054 38 K CB 0.016 32.539 32.500 0.037 0.000 0.824 38 K HN 0.445 nan 8.250 nan 0.000 0.510 39 K N 1.663 122.081 120.400 0.030 0.000 3.148 39 K HA -0.225 4.091 4.320 -0.007 0.000 0.267 39 K C -0.910 175.689 176.600 -0.002 0.000 0.996 39 K CA 1.062 57.358 56.287 0.015 0.000 0.737 39 K CB -1.682 30.820 32.500 0.004 0.000 1.308 39 K HN 0.529 nan 8.250 nan 0.000 0.470 40 E N -1.460 118.741 120.200 0.002 0.000 2.367 40 E HA 0.420 4.766 4.350 -0.007 0.000 0.273 40 E C -0.863 175.703 176.600 -0.057 0.000 0.903 40 E CA -1.204 55.182 56.400 -0.024 0.000 0.764 40 E CB 1.523 31.214 29.700 -0.016 0.000 1.252 40 E HN -0.031 nan 8.360 nan 0.000 0.446 41 T N 1.327 115.814 114.554 -0.113 0.000 2.851 41 T HA 0.287 4.633 4.350 -0.007 0.000 0.298 41 T C -0.407 174.065 174.700 -0.379 0.000 0.977 41 T CA -0.375 61.560 62.100 -0.274 0.000 1.126 41 T CB 0.636 69.242 68.868 -0.437 0.000 0.916 41 T HN 0.302 nan 8.240 nan 0.000 0.529 42 V N 4.330 123.956 119.914 -0.479 0.000 2.376 42 V HA 0.320 4.436 4.120 -0.007 0.000 0.287 42 V C -0.630 175.260 176.094 -0.340 0.000 1.015 42 V CA -1.229 60.832 62.300 -0.398 0.000 0.834 42 V CB 0.798 32.330 31.823 -0.485 0.000 1.001 42 V HN 0.867 nan 8.190 nan 0.000 0.428 43 W N 3.658 124.989 121.300 0.051 0.000 2.238 43 W HA 0.481 5.137 4.660 -0.006 0.000 0.321 43 W C 1.474 178.052 176.519 0.097 0.000 1.293 43 W CA -0.471 56.973 57.345 0.165 0.000 1.204 43 W CB 0.588 30.137 29.460 0.149 0.000 1.167 43 W HN 0.481 nan 8.180 nan 0.000 0.553 44 R N 1.682 122.416 120.500 0.390 0.000 2.081 44 R HA 0.031 4.367 4.340 -0.007 0.000 0.235 44 R C 0.004 176.249 176.300 -0.091 0.000 1.131 44 R CA 1.487 57.692 56.100 0.175 0.000 0.960 44 R CB -0.389 30.070 30.300 0.265 0.000 0.856 44 R HN 0.513 nan 8.270 nan 0.000 0.436 45 L N 0.394 121.342 121.223 -0.458 0.000 2.362 45 L HA 0.277 4.613 4.340 -0.007 0.000 0.275 45 L C 0.961 177.588 176.870 -0.406 0.000 0.998 45 L CA -0.531 53.931 54.840 -0.629 0.000 0.820 45 L CB 1.926 43.287 42.059 -1.163 0.000 1.270 45 L HN 0.205 nan 8.230 nan 0.000 0.415 46 E N 1.549 121.636 120.200 -0.188 0.000 2.130 46 E HA -0.269 4.077 4.350 -0.007 0.000 0.196 46 E C 1.121 177.665 176.600 -0.094 0.000 0.998 46 E CA 2.069 58.422 56.400 -0.079 0.000 0.806 46 E CB 0.408 30.073 29.700 -0.058 0.000 0.738 46 E HN 0.697 nan 8.360 nan 0.000 0.459 47 E N -0.071 120.069 120.200 -0.099 0.000 2.160 47 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 47 E C 1.730 178.465 176.600 0.226 0.000 0.991 47 E CA 1.199 57.642 56.400 0.072 0.000 0.810 47 E CB -0.306 29.471 29.700 0.129 0.000 0.742 47 E HN 0.321 nan 8.360 nan 0.000 0.466 48 F N 0.574 120.476 119.950 -0.079 0.000 2.069 48 F HA -0.062 4.461 4.527 -0.007 0.000 0.298 48 F C 2.521 177.820 175.800 -0.835 0.000 1.113 48 F CA 1.385 59.221 58.000 -0.273 0.000 1.214 48 F CB -1.514 37.449 39.000 -0.061 0.000 0.978 48 F HN 0.161 nan 8.300 nan 0.000 0.474 49 G N -0.256 107.924 108.800 -1.033 0.000 2.653 49 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.212 49 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.212 49 G C 1.650 176.204 174.900 -0.576 0.000 1.138 49 G CA 0.144 44.412 45.100 -1.386 0.000 0.782 49 G HN 0.303 nan 8.290 nan 0.000 0.535 50 R N -1.072 119.197 120.500 -0.385 0.000 2.334 50 R HA 0.245 4.581 4.340 -0.007 0.000 0.216 50 R C 0.760 176.646 176.300 -0.691 0.000 0.905 50 R CA 0.152 55.978 56.100 -0.456 0.000 1.064 50 R CB 0.107 30.132 30.300 -0.459 0.000 1.046 50 R HN 0.466 nan 8.270 nan 0.000 0.508 51 F N -0.536 119.245 119.950 -0.281 0.000 2.778 51 F HA 0.390 4.913 4.527 -0.007 0.000 0.314 51 F C 0.753 176.408 175.800 -0.242 0.000 1.073 51 F CA -0.409 57.460 58.000 -0.219 0.000 1.218 51 F CB 0.673 39.561 39.000 -0.187 0.000 1.037 51 F HN -0.155 nan 8.300 nan 0.000 0.594 52 A N -0.536 122.146 122.820 -0.229 0.000 2.527 52 A HA 0.834 5.150 4.320 -0.007 0.000 0.293 52 A C -0.579 176.901 177.584 -0.173 0.000 1.117 52 A CA -0.455 51.467 52.037 -0.191 0.000 0.723 52 A CB 1.309 20.220 19.000 -0.147 0.000 1.313 52 A HN -0.056 nan 8.150 nan 0.000 0.411 53 S N -0.710 115.063 115.700 0.121 0.000 2.632 53 S HA 0.875 5.340 4.470 -0.007 0.000 0.289 53 S C -1.650 173.121 174.600 0.286 0.000 1.115 53 S CA -0.293 58.080 58.200 0.287 0.000 0.889 53 S CB 1.516 64.774 63.200 0.097 0.000 1.116 53 S HN 1.087 nan 8.310 nan 0.000 0.486 54 F N 1.975 121.895 119.950 -0.050 0.000 2.651 54 F HA 0.424 4.946 4.527 -0.008 0.000 0.329 54 F C -1.016 174.651 175.800 -0.223 0.000 1.186 54 F CA -0.591 57.248 58.000 -0.268 0.000 1.046 54 F CB 1.266 39.806 39.000 -0.766 0.000 1.296 54 F HN 0.510 nan 8.300 nan 0.000 0.497 55 E N 4.941 124.567 120.200 -0.956 0.000 2.029 55 E HA 0.446 4.792 4.350 -0.007 0.000 0.276 55 E C 0.770 176.877 176.600 -0.821 0.000 1.163 55 E CA 0.638 56.631 56.400 -0.677 0.000 0.909 55 E CB 1.076 30.489 29.700 -0.479 0.000 1.046 55 E HN 0.703 nan 8.360 nan 0.000 0.406 56 A N 4.473 127.063 122.820 -0.383 0.000 1.986 56 A HA -0.288 4.028 4.320 -0.007 0.000 0.220 56 A C 1.935 179.408 177.584 -0.185 0.000 1.171 56 A CA 1.841 53.783 52.037 -0.158 0.000 0.640 56 A CB -0.504 18.461 19.000 -0.058 0.000 0.811 56 A HN 0.658 nan 8.150 nan 0.000 0.451 57 Q N -0.157 119.521 119.800 -0.203 0.000 2.152 57 Q HA -0.123 4.213 4.340 -0.007 0.000 0.206 57 Q C 1.932 177.835 176.000 -0.161 0.000 0.985 57 Q CA 2.081 57.795 55.803 -0.148 0.000 0.863 57 Q CB -1.019 27.640 28.738 -0.132 0.000 0.904 57 Q HN 0.570 nan 8.270 nan 0.000 0.422 58 G N -0.564 108.084 108.800 -0.253 0.000 2.422 58 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.218 58 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.218 58 G C 1.424 176.218 174.900 -0.176 0.000 1.146 58 G CA 0.899 45.884 45.100 -0.191 0.000 0.769 58 G HN 0.515 nan 8.290 nan 0.000 0.547 59 A N 0.757 123.389 122.820 -0.315 0.000 1.873 59 A HA 0.119 4.435 4.320 -0.007 0.000 0.215 59 A C 2.424 179.902 177.584 -0.176 0.000 1.186 59 A CA 1.212 52.875 52.037 -0.623 0.000 0.616 59 A CB -0.420 18.104 19.000 -0.793 0.000 0.823 59 A HN 0.340 nan 8.150 nan 0.000 0.442 60 L N -0.618 120.550 121.223 -0.091 0.000 2.042 60 L HA -0.228 4.108 4.340 -0.007 0.000 0.210 60 L C 3.069 179.944 176.870 0.010 0.000 1.076 60 L CA 1.164 55.999 54.840 -0.009 0.000 0.749 60 L CB -0.714 41.338 42.059 -0.012 0.000 0.893 60 L HN 0.436 nan 8.230 nan 0.000 0.432 61 A N 0.317 123.129 122.820 -0.012 0.000 1.902 61 A HA -0.222 4.094 4.320 -0.007 0.000 0.217 61 A C 2.065 179.674 177.584 0.041 0.000 1.181 61 A CA 2.114 54.155 52.037 0.008 0.000 0.623 61 A CB -0.621 18.377 19.000 -0.003 0.000 0.818 61 A HN 0.402 nan 8.150 nan 0.000 0.443 62 N N -0.017 118.726 118.700 0.072 0.000 2.166 62 N HA -0.092 4.644 4.740 -0.007 0.000 0.186 62 N C 1.449 177.048 175.510 0.149 0.000 1.019 62 N CA 1.259 54.394 53.050 0.142 0.000 0.856 62 N CB -0.249 38.399 38.487 0.268 0.000 0.993 62 N HN 0.388 nan 8.380 nan 0.000 0.426 63 I N 0.575 121.237 120.570 0.153 0.000 2.315 63 I HA -0.101 4.065 4.170 -0.007 0.000 0.248 63 I C 2.127 178.293 176.117 0.082 0.000 1.117 63 I CA 0.665 62.071 61.300 0.177 0.000 1.404 63 I CB -1.523 36.598 38.000 0.201 0.000 1.071 63 I HN 0.037 nan 8.210 nan 0.000 0.419 64 A N 0.520 123.361 122.820 0.035 0.000 1.930 64 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 64 A C 2.549 180.091 177.584 -0.070 0.000 1.175 64 A CA 1.508 53.521 52.037 -0.040 0.000 0.627 64 A CB -0.866 18.126 19.000 -0.012 0.000 0.815 64 A HN 0.235 nan 8.150 nan 0.000 0.443 65 V N 0.658 120.564 119.914 -0.013 0.000 2.427 65 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 65 V C 2.097 178.179 176.094 -0.020 0.000 1.051 65 V CA 2.186 64.481 62.300 -0.009 0.000 1.048 65 V CB -0.740 31.099 31.823 0.027 0.000 0.666 65 V HN 0.509 nan 8.190 nan 0.000 0.456 66 D N -0.015 120.392 120.400 0.012 0.000 2.117 66 D HA -0.204 4.432 4.640 -0.007 0.000 0.197 66 D C 2.128 178.388 176.300 -0.067 0.000 0.987 66 D CA 1.458 55.482 54.000 0.041 0.000 0.829 66 D CB -0.176 40.719 40.800 0.158 0.000 0.961 66 D HN 0.437 nan 8.370 nan 0.000 0.460 67 K N 0.842 121.043 120.400 -0.331 0.000 2.026 67 K HA -0.119 4.197 4.320 -0.007 0.000 0.208 67 K C 2.055 178.480 176.600 -0.292 0.000 1.048 67 K CA 1.367 57.227 56.287 -0.712 0.000 0.929 67 K CB -0.045 31.716 32.500 -1.230 0.000 0.713 67 K HN 0.014 nan 8.250 nan 0.000 0.439 68 A N 1.576 124.283 122.820 -0.188 0.000 1.902 68 A HA -0.180 4.136 4.320 -0.007 0.000 0.217 68 A C 1.806 179.356 177.584 -0.056 0.000 1.181 68 A CA 1.782 53.761 52.037 -0.097 0.000 0.623 68 A CB -0.637 18.323 19.000 -0.066 0.000 0.818 68 A HN 0.407 nan 8.150 nan 0.000 0.443 69 N N -0.253 118.423 118.700 -0.041 0.000 2.188 69 N HA -0.113 4.623 4.740 -0.007 0.000 0.184 69 N C 1.566 177.071 175.510 -0.008 0.000 1.018 69 N CA 1.353 54.393 53.050 -0.016 0.000 0.858 69 N CB -0.552 37.937 38.487 0.003 0.000 0.989 69 N HN 0.432 nan 8.380 nan 0.000 0.426 70 L N 1.794 123.017 121.223 0.001 0.000 2.046 70 L HA -0.105 4.231 4.340 -0.007 0.000 0.208 70 L C 1.925 178.804 176.870 0.014 0.000 1.077 70 L CA 1.723 56.583 54.840 0.033 0.000 0.747 70 L CB -0.681 41.439 42.059 0.102 0.000 0.896 70 L HN 0.020 nan 8.230 nan 0.000 0.432 71 E N -0.295 119.903 120.200 -0.002 0.000 2.085 71 E HA -0.236 4.110 4.350 -0.007 0.000 0.194 71 E C 2.170 178.757 176.600 -0.021 0.000 0.994 71 E CA 2.175 58.577 56.400 0.003 0.000 0.801 71 E CB -0.229 29.468 29.700 -0.004 0.000 0.743 71 E HN 0.604 nan 8.360 nan 0.000 0.453 72 I N -0.173 120.380 120.570 -0.029 0.000 2.202 72 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 72 I C 2.168 178.244 176.117 -0.069 0.000 1.091 72 I CA 0.648 61.922 61.300 -0.044 0.000 1.368 72 I CB -0.197 37.785 38.000 -0.031 0.000 1.058 72 I HN 0.213 nan 8.210 nan 0.000 0.410 73 M N 0.145 119.714 119.600 -0.051 0.000 2.108 73 M HA -0.175 4.301 4.480 -0.007 0.000 0.261 73 M C 2.437 178.677 176.300 -0.100 0.000 1.066 73 M CA 1.929 57.194 55.300 -0.059 0.000 1.107 73 M CB -1.550 31.034 32.600 -0.028 0.000 1.356 73 M HN 0.239 nan 8.290 nan 0.000 0.406 74 T N 0.271 114.764 114.554 -0.102 0.000 2.684 74 T HA -0.201 4.145 4.350 -0.007 0.000 0.267 74 T C 1.893 176.334 174.700 -0.432 0.000 1.036 74 T CA 1.830 63.832 62.100 -0.163 0.000 1.148 74 T CB -0.173 68.659 68.868 -0.061 0.000 0.863 74 T HN 0.381 nan 8.240 nan 0.000 0.436 75 K N 0.848 120.966 120.400 -0.470 0.000 2.026 75 K HA -0.058 4.258 4.320 -0.007 0.000 0.208 75 K C 2.509 178.866 176.600 -0.406 0.000 1.048 75 K CA 1.099 56.976 56.287 -0.683 0.000 0.929 75 K CB -0.114 32.198 32.500 -0.313 0.000 0.713 75 K HN 0.099 nan 8.250 nan 0.000 0.439 76 R N 0.546 120.911 120.500 -0.225 0.000 2.159 76 R HA -0.100 4.236 4.340 -0.007 0.000 0.237 76 R C 1.787 178.010 176.300 -0.129 0.000 1.131 76 R CA 1.825 57.842 56.100 -0.138 0.000 0.982 76 R CB -0.182 30.065 30.300 -0.089 0.000 0.868 76 R HN 0.334 nan 8.270 nan 0.000 0.453 77 S N -0.248 115.357 115.700 -0.158 0.000 2.593 77 S HA -0.019 4.447 4.470 -0.007 0.000 0.217 77 S C 0.421 174.962 174.600 -0.099 0.000 0.966 77 S CA 0.381 58.518 58.200 -0.104 0.000 0.914 77 S CB 0.009 63.161 63.200 -0.081 0.000 0.776 77 S HN 0.535 nan 8.310 nan 0.000 0.523 78 N N 0.857 119.455 118.700 -0.169 0.000 2.780 78 N HA -0.252 4.484 4.740 -0.007 0.000 0.248 78 N C -0.969 174.575 175.510 0.057 0.000 1.102 78 N CA 0.834 53.847 53.050 -0.061 0.000 0.697 78 N CB -2.657 35.841 38.487 0.018 0.000 1.028 78 N HN 0.601 nan 8.380 nan 0.000 0.554 79 Y N -2.859 117.440 120.300 -0.002 0.000 3.125 79 Y HA -0.276 4.275 4.550 0.001 0.000 0.200 79 Y C 0.366 176.263 175.900 -0.006 0.000 1.373 79 Y CA 1.097 59.195 58.100 -0.004 0.000 1.180 79 Y CB -2.430 36.025 38.460 -0.007 0.000 1.381 79 Y HN 0.241 nan 8.280 nan 0.000 0.501 80 T N 3.251 117.838 114.554 0.055 0.000 2.737 80 T HA 0.358 4.704 4.350 -0.007 0.000 0.296 80 T C -1.261 173.463 174.700 0.040 0.000 0.922 80 T CA -0.968 61.158 62.100 0.042 0.000 1.079 80 T CB 1.052 69.929 68.868 0.015 0.000 0.892 80 T HN 0.190 nan 8.240 nan 0.000 0.514 81 P HA 0.428 nan 4.420 nan 0.000 0.278 81 P C -0.131 177.183 177.300 0.023 0.000 1.258 81 P CA -0.817 62.299 63.100 0.027 0.000 0.811 81 P CB 1.185 32.891 31.700 0.010 0.000 1.063 82 I N 0.183 120.768 120.570 0.025 0.000 2.696 82 I HA 0.068 4.234 4.170 -0.007 0.000 0.284 82 I C 0.467 176.611 176.117 0.046 0.000 1.129 82 I CA 0.045 61.367 61.300 0.038 0.000 1.410 82 I CB 0.960 38.989 38.000 0.049 0.000 1.399 82 I HN 0.313 nan 8.210 nan 0.000 0.579 83 T N 6.261 120.847 114.554 0.053 0.000 2.817 83 T HA 0.223 4.569 4.350 -0.007 0.000 0.293 83 T C -0.012 174.749 174.700 0.102 0.000 0.964 83 T CA -0.704 61.432 62.100 0.061 0.000 1.085 83 T CB -0.064 68.832 68.868 0.046 0.000 0.921 83 T HN 0.572 nan 8.240 nan 0.000 0.502 84 N N 3.645 122.424 118.700 0.132 0.000 2.483 84 N HA 0.176 4.912 4.740 -0.007 0.000 0.264 84 N C -0.754 174.869 175.510 0.189 0.000 1.197 84 N CA -0.056 53.129 53.050 0.225 0.000 0.927 84 N CB 1.142 39.786 38.487 0.261 0.000 1.065 84 N HN 0.354 nan 8.380 nan 0.000 0.461 85 V N 4.865 124.905 119.914 0.211 0.000 2.376 85 V HA 0.291 4.407 4.120 -0.007 0.000 0.287 85 V C -1.977 174.144 176.094 0.045 0.000 1.015 85 V CA -1.652 60.711 62.300 0.105 0.000 0.834 85 V CB 1.735 33.598 31.823 0.065 0.000 1.001 85 V HN 0.567 nan 8.190 nan 0.000 0.428 86 P HA 0.227 nan 4.420 nan 0.000 0.269 86 P C -2.628 174.573 177.300 -0.166 0.000 1.209 86 P CA -1.170 61.863 63.100 -0.112 0.000 0.776 86 P CB 0.599 32.288 31.700 -0.018 0.000 0.876 87 P HA 0.255 nan 4.420 nan 0.000 0.276 87 P C -0.443 176.744 177.300 -0.188 0.000 1.244 87 P CA -0.160 62.798 63.100 -0.236 0.000 0.801 87 P CB 1.130 32.503 31.700 -0.546 0.000 1.006 88 E N 0.156 120.257 120.200 -0.165 0.000 2.175 88 E HA 0.409 4.755 4.350 -0.007 0.000 0.278 88 E C -0.839 175.635 176.600 -0.211 0.000 0.969 88 E CA -0.918 55.395 56.400 -0.144 0.000 0.796 88 E CB 1.534 31.173 29.700 -0.101 0.000 1.104 88 E HN 0.176 nan 8.360 nan 0.000 0.395 89 V N 2.563 122.379 119.914 -0.162 0.000 2.540 89 V HA 0.467 4.583 4.120 -0.007 0.000 0.302 89 V C -0.133 175.923 176.094 -0.065 0.000 1.035 89 V CA -0.719 61.477 62.300 -0.173 0.000 0.873 89 V CB 1.774 33.479 31.823 -0.195 0.000 0.992 89 V HN 0.844 nan 8.190 nan 0.000 0.428 90 T N 1.226 115.774 114.554 -0.010 0.000 2.916 90 T HA 0.773 5.119 4.350 -0.007 0.000 0.298 90 T C -1.051 173.713 174.700 0.107 0.000 1.031 90 T CA -0.685 61.467 62.100 0.085 0.000 0.993 90 T CB 1.725 70.694 68.868 0.168 0.000 1.045 90 T HN 0.304 nan 8.240 nan 0.000 0.454 91 V N 4.297 124.288 119.914 0.129 0.000 2.459 91 V HA 0.761 4.877 4.120 -0.007 0.000 0.295 91 V C -0.849 175.340 176.094 0.159 0.000 1.029 91 V CA -0.685 61.709 62.300 0.158 0.000 0.874 91 V CB 0.927 32.873 31.823 0.206 0.000 0.985 91 V HN 0.951 nan 8.190 nan 0.000 0.438 92 L N 2.798 124.077 121.223 0.092 0.000 2.491 92 L HA 0.786 5.122 4.340 -0.007 0.000 0.254 92 L C -0.132 176.679 176.870 -0.098 0.000 1.048 92 L CA -0.653 54.211 54.840 0.040 0.000 0.855 92 L CB 1.358 43.474 42.059 0.095 0.000 1.466 92 L HN 0.388 nan 8.230 nan 0.000 0.409 93 T N -0.388 114.107 114.554 -0.098 0.000 2.929 93 T HA 0.232 4.578 4.350 -0.007 0.000 0.284 93 T C 0.885 175.592 174.700 0.012 0.000 1.014 93 T CA -0.071 61.960 62.100 -0.114 0.000 1.051 93 T CB 1.344 70.173 68.868 -0.066 0.000 1.028 93 T HN 0.790 nan 8.240 nan 0.000 0.485 94 N N 1.127 119.841 118.700 0.024 0.000 2.223 94 N HA -0.078 4.657 4.740 -0.007 0.000 0.185 94 N C 0.285 175.811 175.510 0.028 0.000 1.016 94 N CA 1.030 54.101 53.050 0.035 0.000 0.863 94 N CB 0.251 38.744 38.487 0.010 0.000 0.983 94 N HN 0.657 nan 8.380 nan 0.000 0.429 95 S N -2.459 113.259 115.700 0.031 0.000 2.615 95 S HA 0.503 4.969 4.470 -0.007 0.000 0.269 95 S C -3.084 171.563 174.600 0.078 0.000 1.161 95 S CA -1.457 56.768 58.200 0.042 0.000 0.817 95 S CB 1.414 64.624 63.200 0.017 0.000 1.131 95 S HN -0.151 nan 8.310 nan 0.000 0.467 96 P HA 0.153 nan 4.420 nan 0.000 0.262 96 P C -0.536 176.860 177.300 0.160 0.000 1.182 96 P CA -0.060 63.121 63.100 0.135 0.000 0.761 96 P CB 0.232 31.995 31.700 0.105 0.000 0.795 97 V N 4.687 124.766 119.914 0.274 0.000 2.775 97 V HA 0.136 4.252 4.120 -0.007 0.000 0.299 97 V C 0.669 176.946 176.094 0.306 0.000 1.062 97 V CA 0.412 62.906 62.300 0.325 0.000 1.063 97 V CB 0.434 32.646 31.823 0.648 0.000 0.994 97 V HN 0.547 nan 8.190 nan 0.000 0.483 98 E N 3.405 123.681 120.200 0.127 0.000 2.291 98 E HA 0.374 4.720 4.350 -0.007 0.000 0.276 98 E C -1.259 175.266 176.600 -0.125 0.000 0.896 98 E CA -0.778 55.647 56.400 0.042 0.000 0.774 98 E CB 2.209 31.925 29.700 0.027 0.000 1.227 98 E HN 0.481 nan 8.360 nan 0.000 0.413 99 L N 2.149 123.217 121.223 -0.258 0.000 2.543 99 L HA -0.102 4.234 4.340 -0.007 0.000 0.285 99 L C 1.725 178.495 176.870 -0.167 0.000 1.236 99 L CA 1.318 55.980 54.840 -0.295 0.000 0.871 99 L CB -0.401 41.474 42.059 -0.307 0.000 1.121 99 L HN 1.027 nan 8.230 nan 0.000 0.501 100 R N 1.852 122.259 120.500 -0.155 0.000 3.862 100 R HA -0.226 4.110 4.340 -0.007 0.000 0.470 100 R C 0.455 176.679 176.300 -0.127 0.000 0.879 100 R CA 1.519 57.549 56.100 -0.117 0.000 1.508 100 R CB -2.467 27.783 30.300 -0.084 0.000 2.170 100 R HN 0.751 nan 8.270 nan 0.000 0.496 101 E N 1.395 121.507 120.200 -0.148 0.000 2.130 101 E HA 0.490 4.836 4.350 -0.007 0.000 0.284 101 E C -2.500 173.967 176.600 -0.223 0.000 1.018 101 E CA -2.465 53.848 56.400 -0.145 0.000 0.817 101 E CB 1.237 30.874 29.700 -0.105 0.000 1.078 101 E HN 0.462 nan 8.360 nan 0.000 0.396 102 P HA -0.035 nan 4.420 nan 0.000 0.261 102 P C -0.826 176.286 177.300 -0.315 0.000 1.173 102 P CA 0.359 63.297 63.100 -0.270 0.000 0.760 102 P CB 0.483 32.079 31.700 -0.174 0.000 0.783 103 N N 1.540 119.946 118.700 -0.491 0.000 2.972 103 N HA 0.527 5.263 4.740 -0.007 0.000 0.262 103 N C -1.920 173.441 175.510 -0.247 0.000 1.478 103 N CA -0.475 52.335 53.050 -0.399 0.000 0.841 103 N CB 1.879 40.063 38.487 -0.505 0.000 1.512 103 N HN -0.043 nan 8.380 nan 0.000 0.548 104 V N 1.564 121.470 119.914 -0.013 0.000 2.638 104 V HA 0.495 4.611 4.120 -0.007 0.000 0.306 104 V C -0.195 175.919 176.094 0.034 0.000 1.052 104 V CA -0.718 61.620 62.300 0.063 0.000 0.885 104 V CB 1.955 33.777 31.823 -0.001 0.000 0.999 104 V HN 0.481 nan 8.190 nan 0.000 0.424 105 L N 5.220 126.317 121.223 -0.210 0.000 2.292 105 L HA 0.570 4.906 4.340 -0.007 0.000 0.284 105 L C -0.667 176.161 176.870 -0.071 0.000 1.065 105 L CA -0.269 54.298 54.840 -0.454 0.000 0.806 105 L CB 1.305 42.724 42.059 -1.066 0.000 1.175 105 L HN 0.500 nan 8.230 nan 0.000 0.431 106 I N 3.005 123.652 120.570 0.127 0.000 2.389 106 I HA 0.215 4.381 4.170 -0.007 0.000 0.288 106 I C -0.538 175.778 176.117 0.332 0.000 0.999 106 I CA -0.379 61.099 61.300 0.297 0.000 1.129 106 I CB 1.928 40.099 38.000 0.285 0.000 1.288 106 I HN 0.528 nan 8.210 nan 0.000 0.444 107 c N 7.688 126.478 118.600 0.317 0.000 2.251 107 c HA 0.477 5.043 4.570 -0.007 0.000 0.323 107 c C -0.378 173.718 174.090 0.011 0.000 1.241 107 c CA -0.540 55.806 56.329 0.028 0.000 1.601 107 c CB -0.399 41.854 42.510 -0.428 0.000 2.251 107 c HN 0.612 nan 8.230 nan 0.000 0.488 108 F N 7.822 127.658 119.950 -0.189 0.000 2.361 108 F HA 0.702 5.225 4.527 -0.007 0.000 0.364 108 F C -0.538 175.084 175.800 -0.296 0.000 1.120 108 F CA -1.283 56.500 58.000 -0.362 0.000 1.102 108 F CB 0.536 39.339 39.000 -0.329 0.000 1.183 108 F HN 0.463 nan 8.300 nan 0.000 0.476 109 I N 6.050 126.181 120.570 -0.730 0.000 2.312 109 I HA 0.319 4.485 4.170 -0.007 0.000 0.290 109 I C -0.398 175.328 176.117 -0.651 0.000 1.008 109 I CA -0.093 60.831 61.300 -0.626 0.000 1.226 109 I CB 1.013 38.703 38.000 -0.516 0.000 1.371 109 I HN 0.463 nan 8.210 nan 0.000 0.468 110 D N 4.593 124.650 120.400 -0.572 0.000 2.477 110 D HA 0.422 5.058 4.640 -0.007 0.000 0.234 110 D C -0.614 175.672 176.300 -0.023 0.000 1.048 110 D CA -0.729 53.036 54.000 -0.391 0.000 0.959 110 D CB 1.439 41.839 40.800 -0.667 0.000 1.408 110 D HN 0.340 nan 8.370 nan 0.000 0.496 111 K N 0.754 121.114 120.400 -0.066 0.000 3.451 111 K HA -0.197 4.118 4.320 -0.007 0.000 0.273 111 K C -0.812 175.792 176.600 0.006 0.000 0.944 111 K CA 0.649 56.896 56.287 -0.066 0.000 0.734 111 K CB -1.753 30.715 32.500 -0.052 0.000 1.437 111 K HN 0.365 nan 8.250 nan 0.000 0.454 112 F N -2.844 117.048 119.950 -0.097 0.000 2.629 112 F HA 0.827 5.352 4.527 -0.005 0.000 0.316 112 F C -0.327 175.510 175.800 0.061 0.000 1.081 112 F CA -0.970 56.948 58.000 -0.137 0.000 0.954 112 F CB 2.419 41.187 39.000 -0.386 0.000 1.337 112 F HN -0.128 nan 8.300 nan 0.000 0.474 113 T N 1.911 116.598 114.554 0.222 0.000 2.977 113 T HA 0.463 4.809 4.350 -0.007 0.000 0.345 113 T C -3.210 171.729 174.700 0.399 0.000 1.562 113 T CA -1.174 61.084 62.100 0.263 0.000 1.090 113 T CB 2.025 71.005 68.868 0.187 0.000 1.383 113 T HN 0.656 nan 8.240 nan 0.000 0.484 114 P HA 0.319 nan 4.420 nan 0.000 0.273 114 P C -2.638 174.585 177.300 -0.129 0.000 1.250 114 P CA -1.376 61.749 63.100 0.042 0.000 0.793 114 P CB -0.282 31.455 31.700 0.062 0.000 1.011 115 P HA 0.101 nan 4.420 nan 0.000 0.235 115 P C -0.758 175.838 177.300 -1.173 0.000 1.765 115 P CA 0.230 62.480 63.100 -1.418 0.000 1.034 115 P CB -0.286 29.828 31.700 -2.644 0.000 1.984 116 V N 2.303 121.962 119.914 -0.424 0.000 2.612 116 V HA 0.433 4.549 4.120 -0.007 0.000 0.301 116 V C -0.337 175.601 176.094 -0.260 0.000 1.059 116 V CA -0.796 61.299 62.300 -0.341 0.000 0.886 116 V CB 2.762 34.210 31.823 -0.625 0.000 1.007 116 V HN 0.139 nan 8.190 nan 0.000 0.426 117 V N 4.869 124.746 119.914 -0.060 0.000 2.969 117 V HA 0.554 4.670 4.120 -0.007 0.000 0.304 117 V C -1.245 174.737 176.094 -0.187 0.000 1.192 117 V CA -0.458 61.725 62.300 -0.195 0.000 0.962 117 V CB 2.414 34.087 31.823 -0.248 0.000 1.045 117 V HN 0.956 nan 8.190 nan 0.000 0.428 118 N N 4.314 122.862 118.700 -0.253 0.000 2.476 118 N HA 0.628 5.364 4.740 -0.007 0.000 0.257 118 N C -1.426 173.914 175.510 -0.284 0.000 0.970 118 N CA -0.327 52.599 53.050 -0.205 0.000 0.938 118 N CB 1.684 40.071 38.487 -0.168 0.000 1.144 118 N HN 0.500 nan 8.380 nan 0.000 0.500 119 V N 2.564 122.267 119.914 -0.351 0.000 2.459 119 V HA 0.475 4.591 4.120 -0.007 0.000 0.295 119 V C 0.048 175.912 176.094 -0.384 0.000 1.029 119 V CA -0.405 61.567 62.300 -0.547 0.000 0.874 119 V CB 1.692 32.815 31.823 -1.167 0.000 0.985 119 V HN 0.588 nan 8.190 nan 0.000 0.438 120 T N 2.975 117.312 114.554 -0.362 0.000 2.893 120 T HA 0.542 4.888 4.350 -0.007 0.000 0.291 120 T C -1.186 173.370 174.700 -0.241 0.000 1.028 120 T CA -0.416 61.571 62.100 -0.189 0.000 0.995 120 T CB 1.495 70.311 68.868 -0.085 0.000 1.051 120 T HN 0.592 nan 8.240 nan 0.000 0.470 121 W N 1.824 123.131 121.300 0.012 0.000 2.573 121 W HA 0.705 5.361 4.660 -0.006 0.000 0.326 121 W C -1.100 175.457 176.519 0.063 0.000 1.049 121 W CA -0.777 56.593 57.345 0.042 0.000 1.220 121 W CB 1.170 30.668 29.460 0.064 0.000 1.373 121 W HN 0.291 nan 8.180 nan 0.000 0.507 122 L N 3.375 124.822 121.223 0.373 0.000 2.386 122 L HA 0.546 4.882 4.340 -0.007 0.000 0.271 122 L C -0.234 176.747 176.870 0.185 0.000 0.993 122 L CA -1.011 53.960 54.840 0.218 0.000 0.819 122 L CB 1.958 44.091 42.059 0.124 0.000 1.294 122 L HN 0.322 nan 8.230 nan 0.000 0.414 123 R N 2.901 123.431 120.500 0.051 0.000 2.360 123 R HA 0.352 4.688 4.340 -0.007 0.000 0.318 123 R C -0.519 175.686 176.300 -0.159 0.000 0.950 123 R CA -0.406 55.572 56.100 -0.203 0.000 0.837 123 R CB 0.669 30.861 30.300 -0.179 0.000 1.165 123 R HN 0.775 nan 8.270 nan 0.000 0.458 124 N N 3.009 121.585 118.700 -0.208 0.000 2.716 124 N HA -0.231 4.505 4.740 -0.007 0.000 0.250 124 N C 0.608 176.095 175.510 -0.038 0.000 1.033 124 N CA 1.496 54.480 53.050 -0.110 0.000 0.727 124 N CB -0.971 37.456 38.487 -0.101 0.000 0.950 124 N HN 1.098 nan 8.380 nan 0.000 0.541 125 G N -1.425 107.368 108.800 -0.012 0.000 2.199 125 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.254 125 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.254 125 G C -0.059 174.855 174.900 0.024 0.000 0.982 125 G CA 0.846 45.958 45.100 0.020 0.000 0.632 125 G HN 0.534 nan 8.290 nan 0.000 0.529 126 K N 1.098 121.510 120.400 0.020 0.000 2.244 126 K HA 0.541 4.857 4.320 -0.007 0.000 0.260 126 K C -2.749 173.888 176.600 0.061 0.000 0.951 126 K CA -2.236 54.071 56.287 0.034 0.000 0.826 126 K CB 2.256 34.770 32.500 0.024 0.000 1.108 126 K HN -0.035 nan 8.250 nan 0.000 0.433 127 P HA -0.050 nan 4.420 nan 0.000 0.267 127 P C -1.004 176.366 177.300 0.116 0.000 1.200 127 P CA -0.422 62.738 63.100 0.101 0.000 0.772 127 P CB 0.579 32.326 31.700 0.079 0.000 0.855 128 V N -0.608 119.406 119.914 0.166 0.000 2.760 128 V HA 0.708 4.824 4.120 -0.007 0.000 0.309 128 V C 0.411 176.608 176.094 0.171 0.000 1.077 128 V CA -0.233 62.158 62.300 0.152 0.000 0.910 128 V CB 1.667 33.588 31.823 0.164 0.000 1.008 128 V HN 0.653 nan 8.190 nan 0.000 0.424 129 T N -1.259 113.371 114.554 0.127 0.000 3.041 129 T HA 0.159 4.505 4.350 -0.007 0.000 0.276 129 T C 0.717 175.472 174.700 0.092 0.000 0.948 129 T CA 0.643 62.821 62.100 0.130 0.000 0.885 129 T CB -0.237 68.700 68.868 0.115 0.000 1.175 129 T HN 1.280 nan 8.240 nan 0.000 0.529 130 T N 0.676 115.272 114.554 0.069 0.000 2.793 130 T HA 0.454 4.800 4.350 -0.007 0.000 0.289 130 T C 1.681 176.400 174.700 0.031 0.000 0.956 130 T CA 0.431 62.560 62.100 0.048 0.000 1.177 130 T CB 0.116 69.010 68.868 0.043 0.000 0.897 130 T HN 1.192 nan 8.240 nan 0.000 0.533 131 G N 2.161 110.978 108.800 0.030 0.000 2.184 131 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.264 131 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.264 131 G C 0.278 175.192 174.900 0.023 0.000 0.975 131 G CA 0.135 45.243 45.100 0.014 0.000 0.642 131 G HN 1.946 nan 8.290 nan 0.000 0.536 132 V N -0.321 119.624 119.914 0.052 0.000 2.963 132 V HA 0.792 4.908 4.120 -0.007 0.000 0.306 132 V C 0.432 176.609 176.094 0.138 0.000 1.077 132 V CA 0.506 62.868 62.300 0.105 0.000 1.124 132 V CB 1.468 33.414 31.823 0.206 0.000 0.987 132 V HN 1.864 nan 8.190 nan 0.000 0.487 133 S N 2.050 117.872 115.700 0.202 0.000 2.625 133 S HA 0.832 5.298 4.470 -0.007 0.000 0.271 133 S C -0.925 173.794 174.600 0.198 0.000 1.161 133 S CA -0.294 58.012 58.200 0.177 0.000 0.820 133 S CB 2.213 65.500 63.200 0.146 0.000 1.137 133 S HN 1.433 nan 8.310 nan 0.000 0.470 134 E N -0.514 119.733 120.200 0.080 0.000 2.445 134 E HA 0.624 4.970 4.350 -0.007 0.000 0.279 134 E C -1.012 175.579 176.600 -0.014 0.000 1.018 134 E CA -1.085 55.226 56.400 -0.148 0.000 0.816 134 E CB 1.315 30.615 29.700 -0.666 0.000 1.356 134 E HN 0.808 nan 8.360 nan 0.000 0.462 135 T N -1.755 112.778 114.554 -0.034 0.000 2.923 135 T HA 0.643 4.989 4.350 -0.007 0.000 0.281 135 T C 0.787 175.413 174.700 -0.123 0.000 0.995 135 T CA -0.203 61.922 62.100 0.043 0.000 0.985 135 T CB 1.153 70.137 68.868 0.194 0.000 1.114 135 T HN 0.702 nan 8.240 nan 0.000 0.548 136 V N -1.650 118.183 119.914 -0.136 0.000 3.610 136 V HA 0.601 4.717 4.120 -0.007 0.000 0.285 136 V C -0.058 175.958 176.094 -0.130 0.000 1.012 136 V CA -1.296 60.874 62.300 -0.217 0.000 0.975 136 V CB -0.456 31.210 31.823 -0.262 0.000 1.247 136 V HN 0.746 nan 8.190 nan 0.000 0.424 137 F N 1.914 121.954 119.950 0.151 0.000 2.502 137 F HA 0.420 4.944 4.527 -0.005 0.000 0.371 137 F C 0.270 176.262 175.800 0.321 0.000 1.083 137 F CA -0.313 57.835 58.000 0.246 0.000 1.174 137 F CB 0.110 39.202 39.000 0.155 0.000 1.096 137 F HN 0.144 nan 8.300 nan 0.000 0.545 138 L N 6.212 127.679 121.223 0.407 0.000 2.334 138 L HA 0.402 4.738 4.340 -0.007 0.000 0.277 138 L C -2.009 175.018 176.870 0.262 0.000 1.075 138 L CA -2.268 52.761 54.840 0.314 0.000 0.804 138 L CB 0.761 42.999 42.059 0.299 0.000 1.174 138 L HN 0.332 nan 8.230 nan 0.000 0.438 139 P HA 0.333 nan 4.420 nan 0.000 0.277 139 P C -0.829 176.403 177.300 -0.114 0.000 1.240 139 P CA -0.542 62.509 63.100 -0.080 0.000 0.798 139 P CB 1.367 33.036 31.700 -0.051 0.000 0.979 140 R N 0.836 121.193 120.500 -0.239 0.000 2.750 140 R HA 0.226 4.561 4.340 -0.007 0.000 0.281 140 R C 1.350 177.512 176.300 -0.230 0.000 0.972 140 R CA -0.669 55.315 56.100 -0.194 0.000 0.912 140 R CB 1.473 31.638 30.300 -0.224 0.000 1.187 140 R HN 0.442 nan 8.270 nan 0.000 0.464 141 E N 0.825 120.903 120.200 -0.204 0.000 2.209 141 E HA -0.212 4.134 4.350 -0.007 0.000 0.196 141 E C 0.353 176.631 176.600 -0.536 0.000 0.993 141 E CA 1.526 57.767 56.400 -0.265 0.000 0.819 141 E CB 0.082 29.675 29.700 -0.179 0.000 0.745 141 E HN 0.548 nan 8.360 nan 0.000 0.477 142 D N -1.071 119.056 120.400 -0.455 0.000 2.328 142 D HA -0.064 4.572 4.640 -0.007 0.000 0.226 142 D C -0.296 175.679 176.300 -0.542 0.000 1.066 142 D CA 0.102 53.801 54.000 -0.502 0.000 0.861 142 D CB -0.547 40.096 40.800 -0.262 0.000 0.912 142 D HN 0.332 nan 8.370 nan 0.000 0.521 143 H N -1.990 116.926 119.070 -0.256 0.000 3.237 143 H HA -0.150 4.403 4.556 -0.005 0.000 0.231 143 H C 0.087 175.080 175.328 -0.558 0.000 1.148 143 H CA 0.371 56.196 56.048 -0.371 0.000 1.155 143 H CB -1.844 27.779 29.762 -0.232 0.000 1.210 143 H HN 0.243 nan 8.280 nan 0.000 0.317 144 L N -0.391 120.571 121.223 -0.436 0.000 2.642 144 L HA 0.536 4.872 4.340 -0.007 0.000 0.229 144 L C 0.522 176.911 176.870 -0.802 0.000 1.179 144 L CA -0.546 54.030 54.840 -0.440 0.000 0.834 144 L CB 0.325 42.234 42.059 -0.250 0.000 1.515 144 L HN -0.067 nan 8.230 nan 0.000 0.512 145 F N -1.124 118.481 119.950 -0.576 0.000 2.631 145 F HA 0.669 5.191 4.527 -0.007 0.000 0.328 145 F C -0.058 175.373 175.800 -0.615 0.000 1.067 145 F CA -0.735 56.908 58.000 -0.596 0.000 0.969 145 F CB 1.689 40.276 39.000 -0.689 0.000 1.332 145 F HN 0.211 nan 8.300 nan 0.000 0.490 146 R N 1.310 121.804 120.500 -0.010 0.000 2.808 146 R HA 0.739 5.075 4.340 -0.007 0.000 0.272 146 R C -1.842 174.582 176.300 0.206 0.000 0.995 146 R CA -0.768 55.371 56.100 0.065 0.000 0.917 146 R CB 2.393 32.779 30.300 0.142 0.000 1.217 146 R HN 0.786 nan 8.270 nan 0.000 0.471 147 K N 2.379 122.817 120.400 0.062 0.000 2.587 147 K HA 0.380 4.696 4.320 -0.007 0.000 0.276 147 K C -1.970 174.589 176.600 -0.070 0.000 0.956 147 K CA -0.604 55.730 56.287 0.079 0.000 0.857 147 K CB 1.319 33.846 32.500 0.044 0.000 1.431 147 K HN 0.354 nan 8.250 nan 0.000 0.420 148 F N 1.437 121.418 119.950 0.053 0.000 2.540 148 F HA 0.430 4.953 4.527 -0.007 0.000 0.317 148 F C -0.327 175.278 175.800 -0.324 0.000 1.104 148 F CA -0.539 57.409 58.000 -0.087 0.000 0.913 148 F CB 1.807 40.696 39.000 -0.185 0.000 1.170 148 F HN 0.471 nan 8.300 nan 0.000 0.450 149 H N 1.236 120.159 119.070 -0.245 0.000 2.622 149 H HA 0.621 5.173 4.556 -0.007 0.000 0.363 149 H C -1.453 173.845 175.328 -0.049 0.000 1.151 149 H CA -0.982 55.010 56.048 -0.093 0.000 1.184 149 H CB 1.608 31.331 29.762 -0.064 0.000 1.643 149 H HN 0.438 nan 8.280 nan 0.000 0.531 150 Y N 1.226 121.827 120.300 0.503 0.000 2.512 150 Y HA 0.465 5.010 4.550 -0.007 0.000 0.348 150 Y C -1.060 174.811 175.900 -0.050 0.000 0.990 150 Y CA -1.099 57.156 58.100 0.259 0.000 1.033 150 Y CB 1.898 40.419 38.460 0.102 0.000 1.259 150 Y HN 0.391 nan 8.280 nan 0.000 0.461 151 L N 6.035 127.072 121.223 -0.309 0.000 2.518 151 L HA 0.596 4.932 4.340 -0.007 0.000 0.262 151 L C -2.937 173.727 176.870 -0.343 0.000 0.982 151 L CA -2.322 52.121 54.840 -0.661 0.000 0.873 151 L CB 1.582 42.617 42.059 -1.705 0.000 1.198 151 L HN 0.268 nan 8.230 nan 0.000 0.427 152 P HA 0.326 nan 4.420 nan 0.000 0.271 152 P C -1.240 176.076 177.300 0.026 0.000 1.216 152 P CA 0.150 63.218 63.100 -0.053 0.000 0.776 152 P CB 0.729 32.391 31.700 -0.064 0.000 0.881 153 F N 1.641 121.446 119.950 -0.243 0.000 2.686 153 F HA 0.601 5.124 4.527 -0.007 0.000 0.311 153 F C -2.287 173.449 175.800 -0.107 0.000 1.128 153 F CA -1.908 55.979 58.000 -0.189 0.000 0.946 153 F CB 0.706 39.496 39.000 -0.349 0.000 1.336 153 F HN 0.075 nan 8.300 nan 0.000 0.457 154 L N 3.957 125.090 121.223 -0.150 0.000 2.301 154 L HA 0.652 4.988 4.340 -0.007 0.000 0.278 154 L C -2.535 174.278 176.870 -0.096 0.000 1.022 154 L CA -2.313 52.391 54.840 -0.227 0.000 0.854 154 L CB 0.621 42.635 42.059 -0.075 0.000 1.226 154 L HN 0.415 nan 8.230 nan 0.000 0.429 155 P HA 0.014 nan 4.420 nan 0.000 0.261 155 P C -1.030 176.289 177.300 0.032 0.000 1.165 155 P CA 0.466 63.588 63.100 0.037 0.000 0.759 155 P CB 0.470 32.083 31.700 -0.146 0.000 0.772 156 S N 1.232 117.028 115.700 0.160 0.000 2.572 156 S HA 0.336 4.802 4.470 -0.007 0.000 0.274 156 S C 0.884 175.543 174.600 0.098 0.000 1.150 156 S CA -0.262 57.979 58.200 0.069 0.000 0.944 156 S CB 0.639 63.910 63.200 0.118 0.000 1.071 156 S HN 0.477 nan 8.310 nan 0.000 0.479 157 T N 0.638 115.215 114.554 0.039 0.000 3.163 157 T HA 0.176 4.522 4.350 -0.007 0.000 0.260 157 T C 1.216 175.979 174.700 0.105 0.000 1.156 157 T CA 1.154 63.343 62.100 0.147 0.000 1.072 157 T CB -0.296 68.665 68.868 0.155 0.000 0.937 157 T HN 0.747 nan 8.240 nan 0.000 0.528 158 E N 0.736 120.978 120.200 0.071 0.000 2.476 158 E HA 0.164 4.510 4.350 -0.007 0.000 0.199 158 E C 0.352 176.959 176.600 0.011 0.000 1.021 158 E CA -0.106 56.317 56.400 0.037 0.000 0.907 158 E CB -0.029 29.685 29.700 0.023 0.000 0.974 158 E HN 0.617 nan 8.360 nan 0.000 0.489 159 D N -0.197 120.222 120.400 0.032 0.000 2.177 159 D HA 0.480 5.116 4.640 -0.007 0.000 0.247 159 D C -0.771 175.471 176.300 -0.096 0.000 1.063 159 D CA -0.385 53.566 54.000 -0.081 0.000 0.867 159 D CB 2.086 42.834 40.800 -0.086 0.000 1.168 159 D HN 0.074 nan 8.370 nan 0.000 0.445 160 V N 3.021 122.785 119.914 -0.251 0.000 2.444 160 V HA 0.294 4.410 4.120 -0.007 0.000 0.294 160 V C -0.940 174.967 176.094 -0.312 0.000 1.022 160 V CA -0.747 61.428 62.300 -0.209 0.000 0.850 160 V CB 0.852 32.569 31.823 -0.176 0.000 0.992 160 V HN 0.392 nan 8.190 nan 0.000 0.426 161 Y N 1.989 122.262 120.300 -0.045 0.000 2.446 161 Y HA 0.671 5.217 4.550 -0.007 0.000 0.338 161 Y C 0.083 175.990 175.900 0.011 0.000 1.055 161 Y CA -0.826 57.293 58.100 0.031 0.000 1.101 161 Y CB 1.723 40.232 38.460 0.082 0.000 1.221 161 Y HN 0.539 nan 8.280 nan 0.000 0.460 162 D N 0.637 121.207 120.400 0.282 0.000 2.619 162 D HA 0.265 4.901 4.640 -0.007 0.000 0.241 162 D C -1.391 175.019 176.300 0.183 0.000 1.087 162 D CA -0.382 53.743 54.000 0.207 0.000 0.851 162 D CB 2.459 43.349 40.800 0.149 0.000 1.474 162 D HN 0.524 nan 8.370 nan 0.000 0.478 163 c N 2.433 121.014 118.600 -0.031 0.000 2.281 163 c HA 0.534 5.100 4.570 -0.007 0.000 0.325 163 c C 0.096 174.010 174.090 -0.293 0.000 1.282 163 c CA -0.613 55.447 56.329 -0.449 0.000 1.640 163 c CB -0.299 41.826 42.510 -0.642 0.000 2.288 163 c HN 0.548 nan 8.230 nan 0.000 0.507 164 R N 4.917 125.232 120.500 -0.309 0.000 2.255 164 R HA 0.725 5.061 4.340 -0.007 0.000 0.326 164 R C -1.505 174.617 176.300 -0.296 0.000 0.986 164 R CA -0.309 55.660 56.100 -0.218 0.000 0.847 164 R CB 1.100 31.318 30.300 -0.137 0.000 1.111 164 R HN 0.670 nan 8.270 nan 0.000 0.452 165 V N 4.433 124.189 119.914 -0.263 0.000 2.487 165 V HA 0.347 4.463 4.120 -0.007 0.000 0.298 165 V C -0.557 175.398 176.094 -0.231 0.000 1.028 165 V CA -0.781 61.336 62.300 -0.305 0.000 0.860 165 V CB 1.800 33.409 31.823 -0.357 0.000 0.991 165 V HN 0.831 nan 8.190 nan 0.000 0.427 166 E N 2.975 123.033 120.200 -0.236 0.000 2.212 166 E HA 0.729 5.075 4.350 -0.007 0.000 0.268 166 E C -1.294 175.174 176.600 -0.220 0.000 0.902 166 E CA -0.805 55.482 56.400 -0.189 0.000 0.779 166 E CB 2.751 32.349 29.700 -0.170 0.000 1.172 166 E HN 0.817 nan 8.360 nan 0.000 0.409 167 H N 0.749 119.634 119.070 -0.310 0.000 3.121 167 H HA 0.094 4.646 4.556 -0.008 0.000 0.337 167 H C -0.416 174.798 175.328 -0.190 0.000 1.198 167 H CA -0.665 55.148 56.048 -0.392 0.000 1.274 167 H CB 0.557 30.113 29.762 -0.343 0.000 1.954 167 H HN 0.559 nan 8.280 nan 0.000 0.531 168 W N 2.553 123.596 121.300 -0.429 0.000 2.387 168 W HA -0.045 4.610 4.660 -0.008 0.000 0.272 168 W C 1.786 178.296 176.519 -0.015 0.000 1.224 168 W CA 1.561 58.782 57.345 -0.206 0.000 1.210 168 W CB -0.972 28.333 29.460 -0.259 0.000 1.125 168 W HN 0.797 nan 8.180 nan 0.000 0.572 169 G N -0.344 108.702 108.800 0.409 0.000 2.744 169 G HA2 0.079 4.035 3.960 -0.007 0.000 0.211 169 G HA3 0.079 4.035 3.960 -0.007 0.000 0.211 169 G C 0.372 175.375 174.900 0.172 0.000 1.143 169 G CA -0.000 45.288 45.100 0.314 0.000 0.788 169 G HN -0.141 nan 8.290 nan 0.000 0.534 170 L N 1.197 122.507 121.223 0.145 0.000 2.312 170 L HA 0.369 4.705 4.340 -0.007 0.000 0.281 170 L C 0.812 177.710 176.870 0.047 0.000 1.070 170 L CA -0.696 54.179 54.840 0.059 0.000 0.805 170 L CB 1.513 43.583 42.059 0.018 0.000 1.174 170 L HN -0.014 nan 8.230 nan 0.000 0.434 171 D N 1.145 121.561 120.400 0.026 0.000 2.178 171 D HA -0.042 4.594 4.640 -0.007 0.000 0.202 171 D C 0.205 176.512 176.300 0.012 0.000 0.974 171 D CA 1.202 55.215 54.000 0.020 0.000 0.841 171 D CB 0.724 41.530 40.800 0.010 0.000 0.953 171 D HN 0.480 nan 8.370 nan 0.000 0.478 172 E N -0.404 119.797 120.200 0.000 0.000 2.433 172 E HA 0.385 4.731 4.350 -0.007 0.000 0.278 172 E C -2.594 173.991 176.600 -0.025 0.000 0.976 172 E CA -1.885 54.510 56.400 -0.009 0.000 0.793 172 E CB 1.696 31.388 29.700 -0.013 0.000 1.311 172 E HN -0.165 nan 8.360 nan 0.000 0.460 173 P HA 0.143 nan 4.420 nan 0.000 0.269 173 P C -0.590 176.671 177.300 -0.064 0.000 1.215 173 P CA -0.434 62.630 63.100 -0.060 0.000 0.780 173 P CB 0.437 32.102 31.700 -0.058 0.000 0.898 174 L N 2.552 123.720 121.223 -0.091 0.000 2.331 174 L HA 0.491 4.827 4.340 -0.007 0.000 0.275 174 L C -0.539 176.278 176.870 -0.088 0.000 1.022 174 L CA -0.313 54.475 54.840 -0.087 0.000 0.812 174 L CB 0.934 42.926 42.059 -0.111 0.000 1.257 174 L HN 0.251 nan 8.230 nan 0.000 0.435 175 L N 3.966 125.157 121.223 -0.053 0.000 2.385 175 L HA 0.526 4.862 4.340 -0.007 0.000 0.273 175 L C -0.644 176.235 176.870 0.014 0.000 0.990 175 L CA -0.815 54.014 54.840 -0.017 0.000 0.821 175 L CB 1.789 43.864 42.059 0.026 0.000 1.279 175 L HN 0.380 nan 8.230 nan 0.000 0.412 176 K N 2.051 122.472 120.400 0.034 0.000 2.450 176 K HA 0.426 4.742 4.320 -0.007 0.000 0.257 176 K C -0.977 175.748 176.600 0.207 0.000 0.953 176 K CA -0.834 55.505 56.287 0.086 0.000 0.844 176 K CB 1.800 34.318 32.500 0.029 0.000 1.103 176 K HN 0.415 nan 8.250 nan 0.000 0.429 177 H N 0.681 119.812 119.070 0.101 0.000 2.511 177 H HA 0.417 4.969 4.556 -0.007 0.000 0.346 177 H C -1.092 174.384 175.328 0.246 0.000 1.128 177 H CA 0.355 56.491 56.048 0.148 0.000 1.342 177 H CB 0.819 30.624 29.762 0.072 0.000 1.470 177 H HN 0.617 nan 8.280 nan 0.000 0.546 178 W N 3.630 124.949 121.300 0.032 0.000 3.425 178 W HA 0.358 5.014 4.660 -0.007 0.000 0.318 178 W C -1.687 174.859 176.519 0.046 0.000 1.201 178 W CA -0.498 56.884 57.345 0.063 0.000 1.212 178 W CB 1.156 30.654 29.460 0.063 0.000 1.355 178 W HN 0.753 nan 8.180 nan 0.000 0.515 179 E N 4.081 123.601 120.200 -1.134 0.000 2.401 179 E HA 0.379 4.725 4.350 -0.007 0.000 0.280 179 E C -2.070 173.783 176.600 -1.246 0.000 1.039 179 E CA -1.123 54.723 56.400 -0.924 0.000 0.814 179 E CB 2.035 31.545 29.700 -0.317 0.000 1.275 179 E HN 0.302 nan 8.360 nan 0.000 0.448 180 F N 2.447 121.959 119.950 -0.730 0.000 2.424 180 F HA 0.290 4.813 4.527 -0.007 0.000 0.356 180 F C -0.096 175.587 175.800 -0.196 0.000 1.110 180 F CA -0.051 57.746 58.000 -0.339 0.000 1.161 180 F CB 0.638 39.661 39.000 0.038 0.000 1.115 180 F HN 0.421 nan 8.300 nan 0.000 0.507 181 D N 0.000 120.044 120.400 -0.593 0.000 6.856 181 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 181 D CA 0.000 53.794 54.000 -0.343 0.000 0.868 181 D CB 0.000 40.618 40.800 -0.304 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683