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 3gn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHSDALSWGH GPRLFEVFLE PTCPFSVKAF FKLDDLLAQA GEDNVTVRIR DATA SEQUENCE LQSQPWHMFS GVIVRCILAA ATLEGGKESA KAVMTAVASH REEFEFEHHA DATA SEQUENCE GGPNLDATPN DIIARIERYS GLALAEAFAN PELEHAVKWH TKYARQNGIH DATA SEQUENCE VSPTFMINGL VQPGMSSGDP VSKWVSDIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.929 176.300 -0.619 0.000 1.140 1 M CA 0.000 55.043 55.300 -0.429 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.287 0.000 1.302 2 H N -1.376 117.274 119.070 -0.700 0.000 2.529 2 H HA 0.104 4.660 4.556 -0.000 0.000 0.277 2 H C 1.579 176.188 175.328 -1.198 0.000 0.999 2 H CA 1.297 56.875 56.048 -0.783 0.000 1.256 2 H CB 0.080 29.447 29.762 -0.658 0.000 1.402 2 H HN 0.668 nan 8.280 nan 0.000 0.566 3 S N 0.379 115.192 115.700 -1.477 0.000 2.626 3 S HA -0.114 4.356 4.470 -0.000 0.000 0.245 3 S C 1.062 175.288 174.600 -0.623 0.000 0.973 3 S CA 1.078 58.483 58.200 -1.325 0.000 0.959 3 S CB 0.064 62.827 63.200 -0.729 0.000 0.762 3 S HN 0.314 nan 8.310 nan 0.000 0.539 4 D N -0.090 120.007 120.400 -0.504 0.000 2.399 4 D HA 0.366 5.006 4.640 -0.000 0.000 0.269 4 D C 1.665 177.791 176.300 -0.290 0.000 1.105 4 D CA 0.639 54.442 54.000 -0.329 0.000 0.844 4 D CB 0.237 40.860 40.800 -0.295 0.000 1.372 4 D HN 0.391 nan 8.370 nan 0.000 0.517 5 A N 0.382 123.039 122.820 -0.272 0.000 2.119 5 A HA 0.116 4.435 4.320 -0.000 0.000 0.217 5 A C 1.178 178.595 177.584 -0.278 0.000 1.153 5 A CA 0.545 52.443 52.037 -0.231 0.000 0.692 5 A CB -0.114 18.799 19.000 -0.146 0.000 0.799 5 A HN 0.220 nan 8.150 nan 0.000 0.458 6 L N 1.065 122.142 121.223 -0.244 0.000 2.825 6 L HA 0.297 4.637 4.340 -0.000 0.000 0.236 6 L C -0.774 175.903 176.870 -0.323 0.000 1.301 6 L CA -0.257 54.410 54.840 -0.288 0.000 0.977 6 L CB 0.583 42.679 42.059 0.062 0.000 1.300 6 L HN 0.067 nan 8.230 nan 0.000 0.486 7 S N -0.030 115.323 115.700 -0.578 0.000 2.513 7 S HA 0.657 5.126 4.470 -0.000 0.000 0.299 7 S C -1.209 173.101 174.600 -0.484 0.000 1.087 7 S CA -0.597 57.424 58.200 -0.299 0.000 1.012 7 S CB 1.964 65.050 63.200 -0.189 0.000 1.044 7 S HN 0.257 nan 8.310 nan 0.000 0.485 8 W N 0.853 122.172 121.300 0.032 0.000 2.915 8 W HA 0.565 5.224 4.660 -0.000 0.000 0.337 8 W C 0.460 177.002 176.519 0.039 0.000 1.102 8 W CA -0.405 56.964 57.345 0.040 0.000 1.224 8 W CB 1.739 31.225 29.460 0.042 0.000 1.416 8 W HN 1.186 nan 8.180 nan 0.000 0.503 9 G N 1.776 110.716 108.800 0.233 0.000 2.756 9 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.678 9 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.678 9 G C -0.358 174.599 174.900 0.095 0.000 1.349 9 G CA -0.068 45.091 45.100 0.099 0.000 0.847 9 G HN 1.118 nan 8.290 nan 0.000 0.548 10 H N -0.936 118.169 119.070 0.058 0.000 3.233 10 H HA 0.430 4.986 4.556 -0.000 0.000 0.252 10 H C 0.740 176.088 175.328 0.034 0.000 1.175 10 H CA 0.498 56.565 56.048 0.032 0.000 1.018 10 H CB -0.145 29.627 29.762 0.017 0.000 2.006 10 H HN 1.257 nan 8.280 nan 0.000 0.714 11 G N 2.291 111.006 108.800 -0.143 0.000 2.537 11 G HA2 0.301 4.261 3.960 -0.000 0.000 0.273 11 G HA3 0.301 4.261 3.960 -0.000 0.000 0.273 11 G C -1.354 173.555 174.900 0.015 0.000 1.189 11 G CA -1.291 43.766 45.100 -0.072 0.000 0.881 11 G HN 0.013 nan 8.290 nan 0.000 0.535 12 P HA 0.015 nan 4.420 nan 0.000 0.236 12 P C 0.232 177.559 177.300 0.045 0.000 1.177 12 P CA 0.382 63.506 63.100 0.041 0.000 0.773 12 P CB 0.417 32.140 31.700 0.038 0.000 0.878 13 R N 0.730 121.254 120.500 0.041 0.000 2.254 13 R HA 0.433 4.773 4.340 -0.000 0.000 0.318 13 R C -0.292 176.061 176.300 0.088 0.000 1.031 13 R CA -0.932 55.202 56.100 0.056 0.000 0.905 13 R CB 0.887 31.210 30.300 0.039 0.000 1.050 13 R HN 0.048 nan 8.270 nan 0.000 0.456 14 L N 4.283 125.575 121.223 0.114 0.000 2.280 14 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 14 L C -1.250 175.754 176.870 0.223 0.000 1.023 14 L CA -0.532 54.395 54.840 0.145 0.000 0.819 14 L CB 0.761 42.888 42.059 0.112 0.000 1.212 14 L HN 0.432 nan 8.230 nan 0.000 0.420 15 F N 4.733 124.709 119.950 0.043 0.000 2.361 15 F HA 0.496 5.023 4.527 -0.000 0.000 0.364 15 F C -0.160 175.664 175.800 0.040 0.000 1.120 15 F CA -0.508 57.512 58.000 0.034 0.000 1.102 15 F CB 0.782 39.792 39.000 0.017 0.000 1.183 15 F HN 0.565 nan 8.300 nan 0.000 0.476 16 E N 4.661 124.736 120.200 -0.207 0.000 2.171 16 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 16 E C -1.309 174.973 176.600 -0.531 0.000 0.916 16 E CA -0.918 55.300 56.400 -0.304 0.000 0.774 16 E CB 2.492 32.112 29.700 -0.133 0.000 1.128 16 E HN 0.339 nan 8.360 nan 0.000 0.403 17 V N 3.863 123.441 119.914 -0.561 0.000 2.444 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.294 17 V C -0.800 175.026 176.094 -0.446 0.000 1.022 17 V CA -0.829 61.148 62.300 -0.540 0.000 0.850 17 V CB 0.641 32.180 31.823 -0.474 0.000 0.992 17 V HN 0.573 nan 8.190 nan 0.000 0.426 18 F N 5.327 125.112 119.950 -0.275 0.000 2.421 18 F HA 0.566 5.092 4.527 -0.000 0.000 0.358 18 F C 0.179 175.868 175.800 -0.184 0.000 1.115 18 F CA -0.211 57.693 58.000 -0.160 0.000 1.160 18 F CB 0.791 39.701 39.000 -0.149 0.000 1.123 18 F HN 0.204 nan 8.300 nan 0.000 0.508 19 L N 3.026 124.253 121.223 0.007 0.000 2.365 19 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 19 L C -0.497 176.325 176.870 -0.079 0.000 1.000 19 L CA -1.076 53.738 54.840 -0.044 0.000 0.819 19 L CB 2.085 44.117 42.059 -0.045 0.000 1.284 19 L HN 0.409 nan 8.230 nan 0.000 0.418 20 E N 5.672 125.797 120.200 -0.124 0.000 2.115 20 E HA 0.282 4.632 4.350 -0.000 0.000 0.282 20 E C -2.022 174.465 176.600 -0.188 0.000 0.987 20 E CA -2.238 54.037 56.400 -0.208 0.000 0.797 20 E CB 1.330 30.812 29.700 -0.364 0.000 1.086 20 E HN 0.168 nan 8.360 nan 0.000 0.397 21 P HA -0.160 nan 4.420 nan 0.000 0.218 21 P C 0.561 177.768 177.300 -0.154 0.000 1.146 21 P CA 1.447 64.412 63.100 -0.224 0.000 0.813 21 P CB 0.093 31.658 31.700 -0.224 0.000 0.778 22 T N -5.373 109.152 114.554 -0.049 0.000 3.129 22 T HA 0.176 4.526 4.350 -0.000 0.000 0.267 22 T C 0.439 175.262 174.700 0.205 0.000 1.018 22 T CA -0.542 61.628 62.100 0.116 0.000 0.903 22 T CB -1.318 67.724 68.868 0.290 0.000 1.067 22 T HN 0.055 nan 8.240 nan 0.000 0.549 23 C N 3.910 123.253 119.300 0.073 0.000 2.369 23 C HA 0.581 5.040 4.460 -0.000 0.000 0.358 23 C C -0.840 174.235 174.990 0.141 0.000 1.274 23 C CA -2.206 56.919 59.018 0.177 0.000 1.935 23 C CB 1.566 29.336 27.740 0.050 0.000 2.431 23 C HN 0.255 nan 8.230 nan 0.000 0.545 24 P HA -0.074 nan 4.420 nan 0.000 0.219 24 P C 1.240 178.465 177.300 -0.125 0.000 1.150 24 P CA 1.661 64.711 63.100 -0.083 0.000 0.814 24 P CB -0.032 31.514 31.700 -0.256 0.000 0.787 25 F N 0.516 120.554 119.950 0.146 0.000 2.206 25 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 25 F C 2.702 178.594 175.800 0.154 0.000 1.090 25 F CA 1.039 59.135 58.000 0.161 0.000 1.323 25 F CB -1.470 37.628 39.000 0.164 0.000 1.028 25 F HN -0.124 nan 8.300 nan 0.000 0.492 26 S N 0.320 116.187 115.700 0.277 0.000 2.359 26 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 26 S C 2.329 177.004 174.600 0.126 0.000 1.035 26 S CA 1.405 59.692 58.200 0.145 0.000 1.018 26 S CB -0.601 62.618 63.200 0.032 0.000 0.876 26 S HN 0.136 nan 8.310 nan 0.000 0.448 27 V N 1.766 121.715 119.914 0.058 0.000 2.332 27 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 27 V C 2.387 178.551 176.094 0.117 0.000 1.055 27 V CA 1.835 64.123 62.300 -0.021 0.000 1.038 27 V CB -0.529 31.272 31.823 -0.036 0.000 0.651 27 V HN 0.426 nan 8.190 nan 0.000 0.450 28 K N -0.043 120.482 120.400 0.208 0.000 2.032 28 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 28 K C 2.233 179.038 176.600 0.341 0.000 1.048 28 K CA 1.635 58.089 56.287 0.278 0.000 0.927 28 K CB -0.354 32.288 32.500 0.236 0.000 0.712 28 K HN 0.440 nan 8.250 nan 0.000 0.441 29 A N 0.740 123.814 122.820 0.422 0.000 1.902 29 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 29 A C 1.991 179.867 177.584 0.487 0.000 1.181 29 A CA 1.416 53.829 52.037 0.626 0.000 0.623 29 A CB -0.851 18.566 19.000 0.695 0.000 0.818 29 A HN 0.514 nan 8.150 nan 0.000 0.443 30 F N -0.051 119.979 119.950 0.133 0.000 2.065 30 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 30 F C 1.879 177.682 175.800 0.005 0.000 1.112 30 F CA 1.899 59.877 58.000 -0.036 0.000 1.212 30 F CB -0.576 38.255 39.000 -0.283 0.000 0.975 30 F HN 0.237 nan 8.300 nan 0.000 0.476 31 F N 0.394 120.402 119.950 0.098 0.000 2.546 31 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 31 F C 1.876 177.628 175.800 -0.081 0.000 1.120 31 F CA 0.619 58.582 58.000 -0.061 0.000 1.456 31 F CB -0.301 38.736 39.000 0.062 0.000 1.088 31 F HN -0.031 nan 8.300 nan 0.000 0.572 32 K N 0.057 120.560 120.400 0.171 0.000 2.404 32 K HA 0.100 4.419 4.320 -0.000 0.000 0.194 32 K C 1.613 178.302 176.600 0.149 0.000 1.023 32 K CA 0.087 56.428 56.287 0.091 0.000 1.094 32 K CB 0.213 32.675 32.500 -0.064 0.000 0.841 32 K HN 0.359 nan 8.250 nan 0.000 0.523 33 L N 0.819 122.092 121.223 0.083 0.000 2.072 33 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 33 L C 1.665 178.517 176.870 -0.029 0.000 1.079 33 L CA 0.986 55.878 54.840 0.088 0.000 0.752 33 L CB -0.301 41.717 42.059 -0.068 0.000 0.906 33 L HN 0.149 nan 8.230 nan 0.000 0.436 34 D N 0.498 120.812 120.400 -0.142 0.000 2.126 34 D HA -0.228 4.411 4.640 -0.000 0.000 0.190 34 D C 1.743 178.010 176.300 -0.055 0.000 1.001 34 D CA 1.592 55.515 54.000 -0.129 0.000 0.841 34 D CB -0.226 40.495 40.800 -0.132 0.000 0.949 34 D HN 0.284 nan 8.370 nan 0.000 0.446 35 D N 0.115 120.494 120.400 -0.035 0.000 2.117 35 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 35 D C 2.277 178.575 176.300 -0.004 0.000 0.987 35 D CA 0.274 54.256 54.000 -0.029 0.000 0.829 35 D CB -0.453 40.316 40.800 -0.051 0.000 0.961 35 D HN 0.161 nan 8.370 nan 0.000 0.460 36 L N 0.463 121.717 121.223 0.052 0.000 2.013 36 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 36 L C 2.165 179.058 176.870 0.039 0.000 1.073 36 L CA 1.384 56.276 54.840 0.088 0.000 0.753 36 L CB -0.491 41.717 42.059 0.249 0.000 0.890 36 L HN -0.011 nan 8.230 nan 0.000 0.432 37 L N -0.143 121.104 121.223 0.040 0.000 2.017 37 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 37 L C 2.602 179.476 176.870 0.007 0.000 1.073 37 L CA 2.055 56.912 54.840 0.028 0.000 0.745 37 L CB -1.215 40.858 42.059 0.024 0.000 0.894 37 L HN 0.341 nan 8.230 nan 0.000 0.432 38 A N -1.327 121.490 122.820 -0.005 0.000 1.908 38 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 38 A C 2.152 179.729 177.584 -0.011 0.000 1.181 38 A CA 1.700 53.731 52.037 -0.009 0.000 0.627 38 A CB -0.478 18.511 19.000 -0.018 0.000 0.818 38 A HN 0.569 nan 8.150 nan 0.000 0.445 39 Q N -0.710 119.081 119.800 -0.015 0.000 2.016 39 Q HA -0.028 4.311 4.340 -0.000 0.000 0.200 39 Q C 2.427 178.416 176.000 -0.018 0.000 0.978 39 Q CA 1.833 57.624 55.803 -0.020 0.000 0.833 39 Q CB -0.838 27.884 28.738 -0.026 0.000 0.895 39 Q HN 0.638 nan 8.270 nan 0.000 0.427 40 A N -0.043 122.766 122.820 -0.018 0.000 2.016 40 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 40 A C 0.930 178.500 177.584 -0.022 0.000 1.162 40 A CA 1.154 53.176 52.037 -0.024 0.000 0.662 40 A CB -0.438 18.542 19.000 -0.033 0.000 0.812 40 A HN 0.421 nan 8.150 nan 0.000 0.450 41 G N -0.632 108.158 108.800 -0.017 0.000 2.862 41 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.686 41 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.686 41 G C -0.037 174.832 174.900 -0.052 0.000 1.134 41 G CA 0.034 45.120 45.100 -0.023 0.000 0.791 41 G HN 0.360 nan 8.290 nan 0.000 0.592 42 E N 0.530 120.695 120.200 -0.058 0.000 2.401 42 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 42 E C 1.622 177.946 176.600 -0.460 0.000 1.023 42 E CA 1.211 57.525 56.400 -0.143 0.000 0.859 42 E CB 0.149 29.828 29.700 -0.034 0.000 0.780 42 E HN 0.587 nan 8.360 nan 0.000 0.523 43 D N -0.419 119.796 120.400 -0.308 0.000 2.349 43 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 43 D C 1.227 177.426 176.300 -0.169 0.000 1.016 43 D CA 0.450 54.265 54.000 -0.309 0.000 0.870 43 D CB 0.317 41.098 40.800 -0.031 0.000 0.917 43 D HN 0.024 nan 8.370 nan 0.000 0.524 44 N N -0.499 118.124 118.700 -0.128 0.000 2.460 44 N HA 0.079 4.819 4.740 -0.000 0.000 0.193 44 N C 0.043 175.528 175.510 -0.041 0.000 1.080 44 N CA 0.325 53.340 53.050 -0.058 0.000 0.869 44 N CB 1.528 39.994 38.487 -0.035 0.000 1.201 44 N HN 0.110 nan 8.380 nan 0.000 0.457 45 V N -0.689 119.198 119.914 -0.046 0.000 2.823 45 V HA 0.684 4.803 4.120 -0.000 0.000 0.312 45 V C -0.460 175.646 176.094 0.021 0.000 1.072 45 V CA -0.559 61.745 62.300 0.007 0.000 0.937 45 V CB 1.802 33.642 31.823 0.028 0.000 1.013 45 V HN -0.106 nan 8.190 nan 0.000 0.430 46 T N 3.222 117.821 114.554 0.074 0.000 2.771 46 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 46 T C -0.388 174.419 174.700 0.179 0.000 0.982 46 T CA -0.374 61.791 62.100 0.109 0.000 0.978 46 T CB 1.436 70.355 68.868 0.084 0.000 0.930 46 T HN 0.743 nan 8.240 nan 0.000 0.447 47 V N 4.156 124.211 119.914 0.235 0.000 2.370 47 V HA 0.559 4.679 4.120 -0.000 0.000 0.283 47 V C 0.089 176.349 176.094 0.278 0.000 1.023 47 V CA -0.819 61.659 62.300 0.296 0.000 0.857 47 V CB 1.324 33.353 31.823 0.344 0.000 0.985 47 V HN 0.649 nan 8.190 nan 0.000 0.443 48 R N 3.962 124.549 120.500 0.145 0.000 2.393 48 R HA 0.633 4.972 4.340 -0.000 0.000 0.315 48 R C -0.882 175.437 176.300 0.032 0.000 0.952 48 R CA -0.355 55.797 56.100 0.088 0.000 0.842 48 R CB 1.478 31.771 30.300 -0.011 0.000 1.163 48 R HN 0.695 nan 8.270 nan 0.000 0.450 49 I N 3.962 124.623 120.570 0.152 0.000 2.352 49 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 49 I C 0.123 176.272 176.117 0.052 0.000 1.036 49 I CA -0.447 60.909 61.300 0.093 0.000 1.336 49 I CB 1.119 39.267 38.000 0.246 0.000 1.407 49 I HN 0.299 nan 8.210 nan 0.000 0.497 50 R N 5.978 126.406 120.500 -0.121 0.000 2.393 50 R HA 0.548 4.888 4.340 -0.000 0.000 0.310 50 R C -1.050 175.334 176.300 0.140 0.000 0.968 50 R CA -0.508 55.579 56.100 -0.022 0.000 0.867 50 R CB 1.219 31.081 30.300 -0.730 0.000 1.124 50 R HN 0.524 nan 8.270 nan 0.000 0.450 51 L N 3.196 124.639 121.223 0.366 0.000 2.278 51 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 51 L C 0.153 177.109 176.870 0.143 0.000 1.072 51 L CA -0.433 54.450 54.840 0.072 0.000 0.819 51 L CB 0.983 42.915 42.059 -0.211 0.000 1.176 51 L HN 0.425 nan 8.230 nan 0.000 0.435 52 Q N 3.006 122.858 119.800 0.085 0.000 2.569 52 Q HA 0.162 4.502 4.340 -0.000 0.000 0.226 52 Q C -0.225 175.703 176.000 -0.119 0.000 1.136 52 Q CA 0.015 55.839 55.803 0.035 0.000 0.947 52 Q CB 1.067 29.829 28.738 0.039 0.000 1.218 52 Q HN 0.559 nan 8.270 nan 0.000 0.547 53 S N 3.781 119.411 115.700 -0.117 0.000 2.510 53 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 53 S C -0.648 173.764 174.600 -0.313 0.000 1.284 53 S CA -0.376 57.711 58.200 -0.189 0.000 1.059 53 S CB 0.240 63.369 63.200 -0.118 0.000 0.901 53 S HN 0.570 nan 8.310 nan 0.000 0.491 54 Q N 5.546 125.041 119.800 -0.508 0.000 2.347 54 Q HA 0.266 4.606 4.340 -0.000 0.000 0.262 54 Q C -1.915 173.651 176.000 -0.723 0.000 0.980 54 Q CA -2.203 53.047 55.803 -0.920 0.000 0.867 54 Q CB 1.301 29.097 28.738 -1.571 0.000 1.242 54 Q HN 0.419 nan 8.270 nan 0.000 0.453 55 P HA -0.157 nan 4.420 nan 0.000 0.218 55 P C 0.835 178.102 177.300 -0.054 0.000 1.148 55 P CA 1.320 64.336 63.100 -0.141 0.000 0.822 55 P CB -0.071 31.649 31.700 0.034 0.000 0.784 56 W N -2.038 119.255 121.300 -0.011 0.000 3.077 56 W HA 0.096 4.756 4.660 -0.001 0.000 0.245 56 W C -0.182 176.279 176.519 -0.095 0.000 1.316 56 W CA -0.085 57.206 57.345 -0.089 0.000 1.537 56 W CB -1.759 27.591 29.460 -0.182 0.000 1.131 56 W HN 0.000 nan 8.180 nan 0.000 0.695 57 H N 1.374 120.223 119.070 -0.368 0.000 2.746 57 H HA 0.266 4.822 4.556 -0.000 0.000 0.269 57 H C 1.244 176.570 175.328 -0.004 0.000 1.248 57 H CA -0.247 55.750 56.048 -0.085 0.000 1.258 57 H CB 0.545 30.217 29.762 -0.151 0.000 1.441 57 H HN 0.074 nan 8.280 nan 0.000 0.508 58 M N 1.303 120.930 119.600 0.045 0.000 2.539 58 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 58 M C 0.412 176.673 176.300 -0.065 0.000 1.069 58 M CA 1.288 56.487 55.300 -0.167 0.000 1.081 58 M CB 0.102 32.317 32.600 -0.642 0.000 1.412 58 M HN 0.440 nan 8.290 nan 0.000 0.482 59 F N -1.187 118.965 119.950 0.336 0.000 2.653 59 F HA 0.196 4.723 4.527 -0.001 0.000 0.304 59 F C 2.210 178.111 175.800 0.168 0.000 1.092 59 F CA -0.164 58.001 58.000 0.275 0.000 1.279 59 F CB -0.254 38.948 39.000 0.338 0.000 1.044 59 F HN 0.009 nan 8.300 nan 0.000 0.564 60 S N 0.330 116.187 115.700 0.262 0.000 2.365 60 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 60 S C 2.587 177.234 174.600 0.078 0.000 1.039 60 S CA 2.010 60.278 58.200 0.113 0.000 1.033 60 S CB -0.715 62.480 63.200 -0.009 0.000 0.887 60 S HN 0.488 nan 8.310 nan 0.000 0.447 61 G N 0.648 109.496 108.800 0.080 0.000 2.440 61 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 61 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 61 G C 1.484 176.452 174.900 0.113 0.000 1.154 61 G CA 1.257 46.393 45.100 0.060 0.000 0.767 61 G HN 0.497 nan 8.290 nan 0.000 0.552 62 V N 1.104 121.166 119.914 0.246 0.000 2.244 62 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 62 V C 2.775 179.018 176.094 0.249 0.000 1.042 62 V CA 1.673 64.182 62.300 0.348 0.000 1.006 62 V CB -0.524 31.567 31.823 0.446 0.000 0.641 62 V HN 0.378 nan 8.190 nan 0.000 0.446 63 I N -0.260 120.408 120.570 0.163 0.000 2.127 63 I HA -0.236 3.933 4.170 -0.000 0.000 0.241 63 I C 2.465 178.570 176.117 -0.019 0.000 1.075 63 I CA 1.392 62.711 61.300 0.032 0.000 1.334 63 I CB -0.513 37.469 38.000 -0.029 0.000 1.040 63 I HN 0.118 nan 8.210 nan 0.000 0.405 64 V N 0.759 120.654 119.914 -0.032 0.000 2.282 64 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 64 V C 2.663 178.699 176.094 -0.097 0.000 1.057 64 V CA 2.198 64.445 62.300 -0.088 0.000 1.032 64 V CB -0.751 31.014 31.823 -0.097 0.000 0.645 64 V HN 0.414 nan 8.190 nan 0.000 0.447 65 R N -1.035 119.413 120.500 -0.086 0.000 2.096 65 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 65 R C 2.340 178.554 176.300 -0.143 0.000 1.127 65 R CA 2.062 58.035 56.100 -0.211 0.000 0.968 65 R CB -0.526 29.493 30.300 -0.467 0.000 0.861 65 R HN 0.579 nan 8.270 nan 0.000 0.440 66 C N 0.348 119.674 119.300 0.043 0.000 2.413 66 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 66 C C 2.515 177.515 174.990 0.017 0.000 1.228 66 C CA 0.717 59.804 59.018 0.114 0.000 1.731 66 C CB -0.885 26.928 27.740 0.122 0.000 2.042 66 C HN 0.521 nan 8.230 nan 0.000 0.468 67 I N 0.789 121.338 120.570 -0.035 0.000 2.145 67 I HA -0.293 3.877 4.170 -0.000 0.000 0.244 67 I C 2.334 178.427 176.117 -0.041 0.000 1.075 67 I CA 1.811 63.081 61.300 -0.050 0.000 1.332 67 I CB -0.468 37.475 38.000 -0.095 0.000 1.033 67 I HN 0.352 nan 8.210 nan 0.000 0.410 68 L N -0.057 121.122 121.223 -0.072 0.000 2.217 68 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 68 L C 2.755 179.603 176.870 -0.036 0.000 1.107 68 L CA 0.848 55.650 54.840 -0.063 0.000 0.783 68 L CB -0.606 41.397 42.059 -0.093 0.000 0.919 68 L HN 0.234 nan 8.230 nan 0.000 0.442 69 A N 0.334 123.132 122.820 -0.036 0.000 1.877 69 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 69 A C 2.568 180.165 177.584 0.022 0.000 1.186 69 A CA 1.652 53.688 52.037 -0.002 0.000 0.620 69 A CB -0.715 18.312 19.000 0.045 0.000 0.822 69 A HN 0.363 nan 8.150 nan 0.000 0.443 70 A N -0.042 122.794 122.820 0.028 0.000 1.940 70 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 70 A C 2.411 180.012 177.584 0.028 0.000 1.176 70 A CA 2.128 54.186 52.037 0.035 0.000 0.631 70 A CB -0.988 18.035 19.000 0.039 0.000 0.814 70 A HN 1.182 nan 8.150 nan 0.000 0.446 71 A N -0.556 122.273 122.820 0.016 0.000 2.178 71 A HA -0.010 4.309 4.320 -0.000 0.000 0.218 71 A C 2.169 179.749 177.584 -0.007 0.000 1.157 71 A CA 2.125 54.164 52.037 0.003 0.000 0.689 71 A CB -0.967 18.028 19.000 -0.008 0.000 0.787 71 A HN 0.814 nan 8.150 nan 0.000 0.465 72 T N -2.944 111.611 114.554 0.001 0.000 3.044 72 T HA 0.391 4.740 4.350 -0.000 0.000 0.250 72 T C 0.787 175.488 174.700 0.003 0.000 1.081 72 T CA -0.262 61.837 62.100 -0.003 0.000 1.040 72 T CB -0.398 68.471 68.868 0.002 0.000 0.962 72 T HN 0.226 nan 8.240 nan 0.000 0.506 73 L N 1.241 122.472 121.223 0.012 0.000 2.456 73 L HA 0.272 4.612 4.340 -0.000 0.000 0.246 73 L C 2.201 179.077 176.870 0.011 0.000 1.238 73 L CA -0.164 54.686 54.840 0.017 0.000 0.826 73 L CB 0.239 42.314 42.059 0.027 0.000 1.150 73 L HN 0.138 nan 8.230 nan 0.000 0.514 74 E N 0.530 120.738 120.200 0.014 0.000 2.106 74 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 74 E C 1.776 178.385 176.600 0.015 0.000 0.984 74 E CA 1.146 57.552 56.400 0.010 0.000 0.806 74 E CB -0.080 29.627 29.700 0.013 0.000 0.750 74 E HN 0.896 nan 8.360 nan 0.000 0.458 75 G N 0.304 109.120 108.800 0.028 0.000 2.559 75 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 75 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 75 G C 0.991 175.914 174.900 0.038 0.000 1.126 75 G CA 0.738 45.862 45.100 0.041 0.000 0.778 75 G HN 0.571 nan 8.290 nan 0.000 0.543 76 G N 1.356 110.166 108.800 0.017 0.000 2.672 76 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.324 76 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.324 76 G C 1.405 176.312 174.900 0.012 0.000 1.286 76 G CA 1.503 46.599 45.100 -0.007 0.000 1.004 76 G HN 0.910 nan 8.290 nan 0.000 0.548 77 K N 0.606 120.986 120.400 -0.034 0.000 2.360 77 K HA -0.017 4.303 4.320 -0.000 0.000 0.201 77 K C 1.823 178.569 176.600 0.244 0.000 1.046 77 K CA 2.087 58.364 56.287 -0.016 0.000 0.945 77 K CB -0.055 32.223 32.500 -0.371 0.000 0.750 77 K HN 0.482 nan 8.250 nan 0.000 0.464 78 E N 1.302 121.633 120.200 0.218 0.000 2.122 78 E HA -0.023 4.326 4.350 -0.000 0.000 0.190 78 E C 2.084 178.798 176.600 0.189 0.000 0.977 78 E CA 0.875 57.433 56.400 0.264 0.000 0.820 78 E CB -0.090 29.731 29.700 0.202 0.000 0.770 78 E HN 0.321 nan 8.360 nan 0.000 0.462 79 S N 1.474 117.252 115.700 0.130 0.000 2.382 79 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 79 S C 2.124 176.787 174.600 0.105 0.000 1.027 79 S CA 1.061 59.321 58.200 0.100 0.000 0.991 79 S CB -0.173 63.068 63.200 0.068 0.000 0.823 79 S HN 0.384 nan 8.310 nan 0.000 0.469 80 A N 1.744 124.635 122.820 0.117 0.000 1.902 80 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 80 A C 2.047 179.724 177.584 0.155 0.000 1.181 80 A CA 1.756 53.860 52.037 0.112 0.000 0.623 80 A CB -0.502 18.563 19.000 0.108 0.000 0.818 80 A HN 0.457 nan 8.150 nan 0.000 0.443 81 K N -0.346 120.210 120.400 0.260 0.000 2.057 81 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 81 K C 2.207 178.942 176.600 0.224 0.000 1.049 81 K CA 1.162 57.629 56.287 0.301 0.000 0.931 81 K CB -0.358 32.331 32.500 0.316 0.000 0.714 81 K HN 0.366 nan 8.250 nan 0.000 0.440 82 A N 0.804 123.728 122.820 0.175 0.000 1.859 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 82 A C 2.263 179.906 177.584 0.098 0.000 1.198 82 A CA 2.098 54.219 52.037 0.141 0.000 0.629 82 A CB -1.023 18.048 19.000 0.118 0.000 0.830 82 A HN 0.180 nan 8.150 nan 0.000 0.446 83 V N 0.091 120.039 119.914 0.057 0.000 2.252 83 V HA -0.392 3.728 4.120 -0.000 0.000 0.249 83 V C 2.709 178.742 176.094 -0.101 0.000 1.056 83 V CA 2.519 64.812 62.300 -0.011 0.000 1.022 83 V CB -0.753 31.058 31.823 -0.021 0.000 0.641 83 V HN 0.602 nan 8.190 nan 0.000 0.445 84 M N -0.549 118.968 119.600 -0.138 0.000 2.149 84 M HA -0.192 4.287 4.480 -0.000 0.000 0.261 84 M C 2.176 178.224 176.300 -0.419 0.000 1.064 84 M CA 2.262 57.329 55.300 -0.388 0.000 1.102 84 M CB -0.907 31.347 32.600 -0.577 0.000 1.369 84 M HN 0.447 nan 8.290 nan 0.000 0.408 85 T N 0.732 115.244 114.554 -0.071 0.000 2.812 85 T HA -0.022 4.327 4.350 -0.000 0.000 0.264 85 T C 1.986 176.769 174.700 0.138 0.000 1.042 85 T CA 1.395 63.594 62.100 0.166 0.000 1.140 85 T CB -0.359 68.718 68.868 0.349 0.000 0.870 85 T HN 0.493 nan 8.240 nan 0.000 0.445 86 A N 1.105 123.985 122.820 0.100 0.000 1.908 86 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 86 A C 2.577 180.212 177.584 0.085 0.000 1.181 86 A CA 1.478 53.603 52.037 0.146 0.000 0.627 86 A CB -1.031 18.063 19.000 0.158 0.000 0.818 86 A HN 0.360 nan 8.150 nan 0.000 0.445 87 V N -0.439 119.389 119.914 -0.143 0.000 2.379 87 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 87 V C 3.038 179.083 176.094 -0.081 0.000 1.044 87 V CA 1.697 63.800 62.300 -0.327 0.000 1.036 87 V CB -1.159 30.316 31.823 -0.581 0.000 0.664 87 V HN 0.609 nan 8.190 nan 0.000 0.453 88 A N -0.117 122.618 122.820 -0.141 0.000 1.908 88 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 88 A C 2.452 180.103 177.584 0.112 0.000 1.181 88 A CA 2.303 54.275 52.037 -0.107 0.000 0.627 88 A CB -0.695 18.063 19.000 -0.404 0.000 0.818 88 A HN 0.513 nan 8.150 nan 0.000 0.445 89 S N -0.850 114.937 115.700 0.146 0.000 2.423 89 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 89 S C 0.557 174.919 174.600 -0.398 0.000 1.014 89 S CA 1.306 59.467 58.200 -0.065 0.000 0.965 89 S CB -0.306 62.797 63.200 -0.163 0.000 0.785 89 S HN 0.802 nan 8.310 nan 0.000 0.495 90 H N -0.248 118.802 119.070 -0.033 0.000 2.534 90 H HA 0.377 4.933 4.556 -0.000 0.000 0.250 90 H C 1.137 176.532 175.328 0.113 0.000 1.256 90 H CA -0.413 55.596 56.048 -0.065 0.000 1.000 90 H CB 0.239 29.789 29.762 -0.353 0.000 1.801 90 H HN 0.062 nan 8.280 nan 0.000 0.569 91 R N 1.141 121.734 120.500 0.155 0.000 2.103 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 91 R C 1.246 177.650 176.300 0.174 0.000 1.132 91 R CA 1.930 58.137 56.100 0.178 0.000 0.925 91 R CB 0.146 30.505 30.300 0.098 0.000 0.842 91 R HN 0.518 nan 8.270 nan 0.000 0.430 92 E N 0.245 120.492 120.200 0.079 0.000 2.147 92 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 92 E C 1.799 178.384 176.600 -0.026 0.000 1.005 92 E CA 1.195 57.610 56.400 0.025 0.000 0.810 92 E CB -0.184 29.509 29.700 -0.012 0.000 0.736 92 E HN 0.520 nan 8.360 nan 0.000 0.460 93 E N -0.669 119.492 120.200 -0.066 0.000 2.463 93 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 93 E C 0.371 176.685 176.600 -0.477 0.000 1.045 93 E CA 0.459 56.700 56.400 -0.264 0.000 0.872 93 E CB 0.096 29.598 29.700 -0.330 0.000 0.797 93 E HN 0.195 nan 8.360 nan 0.000 0.538 94 F N -0.674 119.259 119.950 -0.029 0.000 2.735 94 F HA 0.256 4.783 4.527 0.000 0.000 0.308 94 F C 0.541 176.371 175.800 0.049 0.000 1.112 94 F CA -0.357 57.633 58.000 -0.018 0.000 1.235 94 F CB 0.841 39.850 39.000 0.015 0.000 1.027 94 F HN -0.141 nan 8.300 nan 0.000 0.528 95 E N -0.195 120.069 120.200 0.106 0.000 2.458 95 E HA 0.632 4.982 4.350 -0.000 0.000 0.250 95 E C -1.625 174.917 176.600 -0.096 0.000 0.883 95 E CA -0.636 55.860 56.400 0.160 0.000 0.868 95 E CB 1.248 31.064 29.700 0.194 0.000 1.593 95 E HN -0.108 nan 8.360 nan 0.000 0.410 96 F N 0.381 120.376 119.950 0.075 0.000 2.565 96 F HA 0.303 4.830 4.527 -0.000 0.000 0.313 96 F C -0.417 175.357 175.800 -0.043 0.000 1.091 96 F CA -1.100 56.928 58.000 0.046 0.000 0.915 96 F CB 1.925 40.974 39.000 0.080 0.000 1.208 96 F HN 0.356 nan 8.300 nan 0.000 0.453 97 E N 2.920 123.175 120.200 0.091 0.000 2.415 97 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 97 E C 0.157 176.723 176.600 -0.057 0.000 1.016 97 E CA 0.408 56.750 56.400 -0.097 0.000 0.924 97 E CB -0.085 29.556 29.700 -0.097 0.000 0.961 97 E HN 0.589 nan 8.360 nan 0.000 0.459 98 H N 5.099 124.113 119.070 -0.094 0.000 2.861 98 H HA -0.227 4.328 4.556 -0.000 0.000 0.289 98 H C -0.209 175.072 175.328 -0.077 0.000 1.176 98 H CA 1.221 57.188 56.048 -0.134 0.000 1.146 98 H CB -1.986 27.762 29.762 -0.024 0.000 1.330 98 H HN 0.829 nan 8.280 nan 0.000 0.379 99 H N -3.606 115.569 119.070 0.174 0.000 2.921 99 H HA -0.193 4.363 4.556 -0.000 0.000 0.281 99 H C 1.265 176.631 175.328 0.063 0.000 1.165 99 H CA 1.374 57.499 56.048 0.130 0.000 1.151 99 H CB -1.691 28.162 29.762 0.151 0.000 1.311 99 H HN 0.736 nan 8.280 nan 0.000 0.361 100 A N -0.828 122.108 122.820 0.194 0.000 1.917 100 A HA 0.580 4.900 4.320 -0.000 0.000 0.200 100 A C 1.586 179.263 177.584 0.155 0.000 1.671 100 A CA 0.965 53.069 52.037 0.111 0.000 1.034 100 A CB 0.434 19.508 19.000 0.123 0.000 1.057 100 A HN 0.524 nan 8.150 nan 0.000 0.507 101 G N -1.857 107.092 108.800 0.247 0.000 3.252 101 G HA2 0.620 4.579 3.960 -0.000 0.000 0.181 101 G HA3 0.620 4.579 3.960 -0.000 0.000 0.181 101 G C 0.492 175.549 174.900 0.263 0.000 1.187 101 G CA -0.323 44.927 45.100 0.249 0.000 0.886 101 G HN 1.823 nan 8.290 nan 0.000 0.615 102 G N -1.050 107.833 108.800 0.138 0.000 2.757 102 G HA2 0.001 3.961 3.960 -0.000 0.000 0.638 102 G HA3 0.001 3.961 3.960 -0.000 0.000 0.638 102 G C -1.545 173.377 174.900 0.037 0.000 1.344 102 G CA 0.096 45.229 45.100 0.055 0.000 0.855 102 G HN 0.586 nan 8.290 nan 0.000 0.537 103 P HA -0.090 nan 4.420 nan 0.000 0.218 103 P C 1.467 178.744 177.300 -0.038 0.000 1.146 103 P CA 1.732 64.813 63.100 -0.032 0.000 0.813 103 P CB -0.171 31.486 31.700 -0.072 0.000 0.778 104 N N -1.011 117.607 118.700 -0.136 0.000 2.396 104 N HA -0.027 4.712 4.740 -0.000 0.000 0.180 104 N C 1.522 177.174 175.510 0.237 0.000 1.028 104 N CA 0.163 53.117 53.050 -0.161 0.000 0.893 104 N CB -0.449 37.578 38.487 -0.767 0.000 0.967 104 N HN 0.099 nan 8.380 nan 0.000 0.440 105 L N 0.633 122.074 121.223 0.363 0.000 2.197 105 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 105 L C 0.620 177.622 176.870 0.220 0.000 1.095 105 L CA 1.120 56.172 54.840 0.353 0.000 0.764 105 L CB -0.229 41.972 42.059 0.237 0.000 0.897 105 L HN 0.262 nan 8.230 nan 0.000 0.436 106 D N -0.576 119.920 120.400 0.160 0.000 2.462 106 D HA 0.250 4.890 4.640 -0.000 0.000 0.221 106 D C 0.451 176.812 176.300 0.102 0.000 1.173 106 D CA 0.164 54.230 54.000 0.109 0.000 0.831 106 D CB 0.633 41.470 40.800 0.062 0.000 1.001 106 D HN 0.154 nan 8.370 nan 0.000 0.499 107 A N 0.907 123.823 122.820 0.160 0.000 2.312 107 A HA 0.558 4.878 4.320 -0.000 0.000 0.326 107 A C 0.657 178.383 177.584 0.238 0.000 1.172 107 A CA -0.447 51.655 52.037 0.109 0.000 0.821 107 A CB 0.912 19.903 19.000 -0.015 0.000 1.166 107 A HN 0.071 nan 8.150 nan 0.000 0.493 108 T N -0.090 114.531 114.554 0.111 0.000 2.912 108 T HA 0.532 4.881 4.350 -0.000 0.000 0.280 108 T C -2.011 172.734 174.700 0.076 0.000 0.989 108 T CA -1.638 60.555 62.100 0.155 0.000 0.995 108 T CB 1.096 70.005 68.868 0.069 0.000 1.077 108 T HN 0.244 nan 8.240 nan 0.000 0.531 109 P HA -0.087 nan 4.420 nan 0.000 0.215 109 P C 1.522 178.744 177.300 -0.129 0.000 1.157 109 P CA 0.954 64.088 63.100 0.058 0.000 0.874 109 P CB -0.051 31.724 31.700 0.126 0.000 0.790 110 N N -0.640 117.989 118.700 -0.119 0.000 2.192 110 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 110 N C 1.274 176.700 175.510 -0.141 0.000 1.013 110 N CA 1.236 54.191 53.050 -0.159 0.000 0.863 110 N CB -0.849 37.572 38.487 -0.109 0.000 0.990 110 N HN 0.162 nan 8.380 nan 0.000 0.430 111 D N 0.833 121.159 120.400 -0.122 0.000 2.078 111 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 111 D C 2.083 178.287 176.300 -0.160 0.000 0.990 111 D CA 0.537 54.456 54.000 -0.134 0.000 0.827 111 D CB -0.275 40.447 40.800 -0.129 0.000 0.975 111 D HN 0.133 nan 8.370 nan 0.000 0.451 112 I N 1.251 121.683 120.570 -0.231 0.000 2.194 112 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 112 I C 2.577 178.670 176.117 -0.039 0.000 1.093 112 I CA 0.914 62.106 61.300 -0.179 0.000 1.355 112 I CB -1.029 36.713 38.000 -0.430 0.000 1.046 112 I HN 0.069 nan 8.210 nan 0.000 0.413 113 I N 0.946 121.441 120.570 -0.126 0.000 2.127 113 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 113 I C 2.820 178.894 176.117 -0.071 0.000 1.075 113 I CA 1.521 62.747 61.300 -0.123 0.000 1.334 113 I CB -0.612 37.214 38.000 -0.290 0.000 1.040 113 I HN 0.144 nan 8.210 nan 0.000 0.405 114 A N 0.770 123.533 122.820 -0.095 0.000 1.883 114 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 114 A C 2.470 180.003 177.584 -0.084 0.000 1.186 114 A CA 1.982 53.965 52.037 -0.089 0.000 0.624 114 A CB -0.773 18.165 19.000 -0.104 0.000 0.822 114 A HN 0.337 nan 8.150 nan 0.000 0.444 115 R N -0.480 119.979 120.500 -0.069 0.000 2.091 115 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 115 R C 1.945 178.330 176.300 0.142 0.000 1.136 115 R CA 1.798 57.864 56.100 -0.057 0.000 0.959 115 R CB -0.340 29.937 30.300 -0.039 0.000 0.856 115 R HN 0.530 nan 8.270 nan 0.000 0.437 116 I N 0.853 121.561 120.570 0.231 0.000 2.226 116 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 116 I C 1.985 178.159 176.117 0.095 0.000 1.100 116 I CA 1.505 62.914 61.300 0.182 0.000 1.374 116 I CB -1.099 36.920 38.000 0.032 0.000 1.057 116 I HN 0.307 nan 8.210 nan 0.000 0.413 117 E N 0.612 120.826 120.200 0.024 0.000 2.051 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 117 E C 2.345 178.928 176.600 -0.029 0.000 0.991 117 E CA 0.932 57.331 56.400 -0.002 0.000 0.799 117 E CB -0.043 29.642 29.700 -0.026 0.000 0.748 117 E HN 0.357 nan 8.360 nan 0.000 0.449 118 R N -0.037 120.398 120.500 -0.109 0.000 2.132 118 R HA -0.213 4.127 4.340 -0.000 0.000 0.233 118 R C 2.316 178.535 176.300 -0.134 0.000 1.125 118 R CA 2.041 58.022 56.100 -0.200 0.000 0.914 118 R CB -0.498 29.555 30.300 -0.412 0.000 0.845 118 R HN 0.235 nan 8.270 nan 0.000 0.431 119 Y N 0.121 120.407 120.300 -0.023 0.000 2.315 119 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 119 Y C 2.634 178.558 175.900 0.040 0.000 1.154 119 Y CA 1.517 59.607 58.100 -0.018 0.000 1.229 119 Y CB -0.327 38.101 38.460 -0.054 0.000 0.980 119 Y HN 0.246 nan 8.280 nan 0.000 0.540 120 S N -2.145 113.660 115.700 0.176 0.000 2.503 120 S HA 0.304 4.774 4.470 -0.000 0.000 0.215 120 S C 1.885 176.538 174.600 0.089 0.000 1.003 120 S CA 0.355 58.633 58.200 0.130 0.000 0.910 120 S CB 0.034 63.293 63.200 0.098 0.000 0.790 120 S HN 0.537 nan 8.310 nan 0.000 0.514 121 G N 1.019 109.857 108.800 0.062 0.000 2.155 121 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.257 121 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.257 121 G C -0.137 174.783 174.900 0.034 0.000 0.983 121 G CA 0.626 45.751 45.100 0.040 0.000 0.676 121 G HN 0.560 nan 8.290 nan 0.000 0.528 122 L N 0.096 121.341 121.223 0.037 0.000 2.334 122 L HA 0.783 5.123 4.340 -0.000 0.000 0.272 122 L C 0.740 177.624 176.870 0.023 0.000 1.020 122 L CA -0.642 54.218 54.840 0.034 0.000 0.812 122 L CB 1.991 44.077 42.059 0.045 0.000 1.264 122 L HN 0.226 nan 8.230 nan 0.000 0.439 123 A N 3.018 125.852 122.820 0.023 0.000 2.316 123 A HA 0.561 4.880 4.320 -0.000 0.000 0.311 123 A C 0.405 178.008 177.584 0.031 0.000 1.339 123 A CA -0.314 51.734 52.037 0.018 0.000 0.960 123 A CB 0.097 19.106 19.000 0.014 0.000 1.152 123 A HN 0.827 nan 8.150 nan 0.000 0.547 124 L N 2.273 123.516 121.223 0.033 0.000 2.500 124 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 124 L C 2.665 179.590 176.870 0.092 0.000 1.057 124 L CA 0.944 55.826 54.840 0.070 0.000 0.854 124 L CB -0.360 41.749 42.059 0.083 0.000 1.078 124 L HN 0.690 nan 8.230 nan 0.000 0.480 125 A N 0.415 123.252 122.820 0.028 0.000 1.948 125 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 125 A C 2.219 179.848 177.584 0.076 0.000 1.177 125 A CA 2.218 54.258 52.037 0.005 0.000 0.636 125 A CB -0.427 18.543 19.000 -0.050 0.000 0.815 125 A HN 0.471 nan 8.150 nan 0.000 0.449 126 E N -0.604 119.635 120.200 0.065 0.000 2.046 126 E HA -0.027 4.322 4.350 -0.000 0.000 0.190 126 E C 2.287 178.941 176.600 0.091 0.000 0.982 126 E CA 0.749 57.189 56.400 0.067 0.000 0.800 126 E CB -0.206 29.519 29.700 0.042 0.000 0.756 126 E HN 0.549 nan 8.360 nan 0.000 0.449 127 A N 0.946 123.822 122.820 0.093 0.000 1.883 127 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 127 A C 2.018 179.672 177.584 0.117 0.000 1.186 127 A CA 1.382 53.470 52.037 0.086 0.000 0.624 127 A CB -1.080 17.962 19.000 0.070 0.000 0.822 127 A HN 0.491 nan 8.150 nan 0.000 0.444 128 F N 0.898 120.850 119.950 0.003 0.000 2.115 128 F HA -0.232 4.295 4.527 0.000 0.000 0.300 128 F C 2.428 178.230 175.800 0.004 0.000 1.092 128 F CA 1.546 59.548 58.000 0.003 0.000 1.245 128 F CB -0.097 38.905 39.000 0.004 0.000 0.995 128 F HN 0.255 nan 8.300 nan 0.000 0.481 129 A N -0.274 122.724 122.820 0.298 0.000 2.172 129 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 129 A C 1.033 178.667 177.584 0.084 0.000 1.154 129 A CA 0.558 52.711 52.037 0.193 0.000 0.701 129 A CB -1.109 17.974 19.000 0.137 0.000 0.789 129 A HN 0.570 nan 8.150 nan 0.000 0.465 130 N N 0.413 119.142 118.700 0.048 0.000 2.452 130 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 130 N C -2.030 173.471 175.510 -0.015 0.000 1.175 130 N CA -1.288 51.773 53.050 0.017 0.000 0.945 130 N CB 1.074 39.571 38.487 0.016 0.000 1.063 130 N HN -0.054 nan 8.380 nan 0.000 0.472 131 P HA -0.048 nan 4.420 nan 0.000 0.223 131 P C 0.626 177.895 177.300 -0.052 0.000 1.151 131 P CA 0.676 63.757 63.100 -0.031 0.000 0.787 131 P CB 0.298 31.994 31.700 -0.006 0.000 0.788 132 E N -0.546 119.657 120.200 0.005 0.000 2.265 132 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 132 E C 1.747 178.363 176.600 0.026 0.000 0.996 132 E CA 0.543 56.986 56.400 0.072 0.000 0.832 132 E CB -0.857 28.909 29.700 0.109 0.000 0.756 132 E HN 0.192 nan 8.360 nan 0.000 0.491 133 L N 1.778 122.978 121.223 -0.038 0.000 2.191 133 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 133 L C 2.126 178.927 176.870 -0.114 0.000 1.103 133 L CA 1.831 56.634 54.840 -0.062 0.000 0.769 133 L CB -0.544 41.445 42.059 -0.117 0.000 0.908 133 L HN 0.189 nan 8.230 nan 0.000 0.438 134 E N -2.294 117.787 120.200 -0.198 0.000 2.160 134 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 134 E C 1.697 178.169 176.600 -0.213 0.000 0.991 134 E CA 1.623 57.879 56.400 -0.240 0.000 0.810 134 E CB -0.561 28.951 29.700 -0.312 0.000 0.742 134 E HN 0.576 nan 8.360 nan 0.000 0.466 135 H N 0.432 119.486 119.070 -0.028 0.000 2.428 135 H HA 0.131 4.687 4.556 -0.000 0.000 0.296 135 H C 2.153 177.299 175.328 -0.303 0.000 1.062 135 H CA 1.288 57.289 56.048 -0.077 0.000 1.350 135 H CB -0.117 29.670 29.762 0.042 0.000 1.403 135 H HN 0.424 nan 8.280 nan 0.000 0.533 136 A N 0.739 123.504 122.820 -0.091 0.000 1.872 136 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 136 A C 2.768 180.412 177.584 0.101 0.000 1.187 136 A CA 1.283 53.285 52.037 -0.057 0.000 0.614 136 A CB -0.758 18.323 19.000 0.135 0.000 0.826 136 A HN 0.190 nan 8.150 nan 0.000 0.442 137 V N 0.327 120.251 119.914 0.017 0.000 2.332 137 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 137 V C 2.442 178.575 176.094 0.066 0.000 1.055 137 V CA 2.467 64.776 62.300 0.015 0.000 1.038 137 V CB -0.762 31.025 31.823 -0.060 0.000 0.651 137 V HN 0.537 nan 8.190 nan 0.000 0.450 138 K N -1.412 119.011 120.400 0.037 0.000 2.057 138 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 138 K C 1.936 178.574 176.600 0.064 0.000 1.050 138 K CA 1.885 58.198 56.287 0.043 0.000 0.935 138 K CB -0.305 32.229 32.500 0.057 0.000 0.715 138 K HN 0.604 nan 8.250 nan 0.000 0.439 139 W N 1.350 122.594 121.300 -0.093 0.000 2.335 139 W HA -0.238 4.422 4.660 -0.001 0.000 0.311 139 W C 1.916 178.435 176.519 0.001 0.000 1.213 139 W CA 1.949 59.234 57.345 -0.099 0.000 1.274 139 W CB -0.271 29.021 29.460 -0.280 0.000 1.148 139 W HN 0.188 nan 8.180 nan 0.000 0.498 140 H N -1.106 118.112 119.070 0.246 0.000 2.319 140 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 140 H C 2.299 177.643 175.328 0.026 0.000 1.092 140 H CA 2.778 58.932 56.048 0.176 0.000 1.302 140 H CB -0.740 29.147 29.762 0.208 0.000 1.373 140 H HN 0.018 nan 8.280 nan 0.000 0.497 141 T N 0.114 114.738 114.554 0.117 0.000 2.708 141 T HA -0.156 4.193 4.350 -0.000 0.000 0.266 141 T C 1.905 176.571 174.700 -0.057 0.000 1.037 141 T CA 1.469 63.586 62.100 0.027 0.000 1.146 141 T CB -0.100 68.773 68.868 0.009 0.000 0.865 141 T HN 0.297 nan 8.240 nan 0.000 0.435 142 K N -0.274 120.056 120.400 -0.115 0.000 2.097 142 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 142 K C 2.182 178.650 176.600 -0.220 0.000 1.049 142 K CA 1.097 57.286 56.287 -0.162 0.000 0.933 142 K CB -0.224 32.170 32.500 -0.176 0.000 0.717 142 K HN 0.388 nan 8.250 nan 0.000 0.442 143 Y N 0.661 120.653 120.300 -0.513 0.000 2.184 143 Y HA -0.073 4.476 4.550 -0.000 0.000 0.290 143 Y C 1.996 177.772 175.900 -0.208 0.000 1.129 143 Y CA 1.284 59.070 58.100 -0.523 0.000 1.144 143 Y CB -0.477 37.340 38.460 -1.071 0.000 0.995 143 Y HN 0.130 nan 8.280 nan 0.000 0.513 144 A N 0.800 123.586 122.820 -0.056 0.000 1.873 144 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 144 A C 2.293 179.683 177.584 -0.323 0.000 1.193 144 A CA 2.272 54.179 52.037 -0.217 0.000 0.629 144 A CB -0.716 18.252 19.000 -0.055 0.000 0.826 144 A HN 0.547 nan 8.150 nan 0.000 0.447 145 R N -1.078 119.298 120.500 -0.207 0.000 2.075 145 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 145 R C 2.546 178.729 176.300 -0.195 0.000 1.126 145 R CA 1.439 57.435 56.100 -0.174 0.000 0.963 145 R CB -0.326 29.905 30.300 -0.115 0.000 0.858 145 R HN 0.767 nan 8.270 nan 0.000 0.435 146 Q N 0.533 120.200 119.800 -0.223 0.000 2.170 146 Q HA -0.118 4.221 4.340 -0.000 0.000 0.203 146 Q C 1.109 176.962 176.000 -0.246 0.000 0.976 146 Q CA 1.210 56.888 55.803 -0.209 0.000 0.858 146 Q CB 0.129 28.744 28.738 -0.205 0.000 0.907 146 Q HN 0.351 nan 8.270 nan 0.000 0.433 147 N N -1.024 117.465 118.700 -0.351 0.000 2.336 147 N HA 0.027 4.767 4.740 -0.000 0.000 0.189 147 N C 0.476 175.808 175.510 -0.296 0.000 1.113 147 N CA 0.860 53.700 53.050 -0.350 0.000 0.858 147 N CB 0.974 39.173 38.487 -0.480 0.000 0.970 147 N HN 0.403 nan 8.380 nan 0.000 0.471 148 G N 1.497 110.140 108.800 -0.261 0.000 2.160 148 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 148 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 148 G C -0.036 174.736 174.900 -0.213 0.000 1.008 148 G CA -0.261 44.723 45.100 -0.193 0.000 0.724 148 G HN 0.197 nan 8.290 nan 0.000 0.514 149 I N 0.592 120.952 120.570 -0.349 0.000 2.587 149 I HA 0.235 4.404 4.170 -0.000 0.000 0.284 149 I C 1.393 177.419 176.117 -0.151 0.000 1.134 149 I CA 0.317 61.378 61.300 -0.399 0.000 1.410 149 I CB 0.811 38.273 38.000 -0.897 0.000 1.392 149 I HN 0.365 nan 8.210 nan 0.000 0.545 150 H N 5.692 124.662 119.070 -0.166 0.000 2.247 150 H HA 0.312 4.868 4.556 -0.000 0.000 0.267 150 H C 0.109 175.441 175.328 0.007 0.000 0.952 150 H CA 0.116 56.135 56.048 -0.048 0.000 1.250 150 H CB 0.621 30.376 29.762 -0.011 0.000 1.441 150 H HN 0.229 nan 8.280 nan 0.000 0.553 151 V N 3.578 123.427 119.914 -0.108 0.000 2.655 151 V HA 0.016 4.136 4.120 -0.000 0.000 0.300 151 V C 0.289 176.312 176.094 -0.118 0.000 1.044 151 V CA 0.291 62.514 62.300 -0.128 0.000 1.095 151 V CB 1.070 32.866 31.823 -0.045 0.000 0.952 151 V HN 0.521 nan 8.190 nan 0.000 0.485 152 S N 6.630 122.278 115.700 -0.086 0.000 2.451 152 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 152 S C -2.399 172.203 174.600 0.003 0.000 1.116 152 S CA -1.431 56.731 58.200 -0.064 0.000 1.093 152 S CB 1.825 64.978 63.200 -0.079 0.000 1.017 152 S HN 0.625 nan 8.310 nan 0.000 0.482 153 P HA 0.430 nan 4.420 nan 0.000 0.276 153 P C -0.772 176.321 177.300 -0.345 0.000 1.252 153 P CA -0.349 62.618 63.100 -0.222 0.000 0.802 153 P CB 0.884 32.377 31.700 -0.344 0.000 1.035 154 T N 1.189 115.496 114.554 -0.413 0.000 2.876 154 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 154 T C -0.804 173.625 174.700 -0.451 0.000 1.014 154 T CA -0.045 61.863 62.100 -0.320 0.000 0.986 154 T CB 0.482 69.257 68.868 -0.156 0.000 1.021 154 T HN 0.115 nan 8.240 nan 0.000 0.458 155 F N 2.490 122.452 119.950 0.020 0.000 2.458 155 F HA 0.651 5.178 4.527 -0.000 0.000 0.336 155 F C 0.345 176.149 175.800 0.008 0.000 1.114 155 F CA -1.014 56.934 58.000 -0.086 0.000 0.987 155 F CB 1.421 40.360 39.000 -0.101 0.000 1.130 155 F HN 0.153 nan 8.300 nan 0.000 0.458 156 M N 4.583 124.271 119.600 0.146 0.000 2.535 156 M HA 0.594 5.073 4.480 -0.000 0.000 0.314 156 M C -1.106 175.305 176.300 0.185 0.000 1.153 156 M CA -0.587 54.812 55.300 0.167 0.000 0.924 156 M CB 2.886 35.599 32.600 0.188 0.000 1.710 156 M HN 0.441 nan 8.290 nan 0.000 0.451 157 I N 2.003 122.685 120.570 0.187 0.000 2.447 157 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 157 I C -0.111 176.088 176.117 0.137 0.000 1.023 157 I CA -0.455 60.962 61.300 0.195 0.000 1.083 157 I CB 1.612 39.716 38.000 0.174 0.000 1.245 157 I HN 0.861 nan 8.210 nan 0.000 0.434 158 N N 4.650 123.429 118.700 0.131 0.000 2.710 158 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 158 N C 0.947 176.518 175.510 0.101 0.000 1.059 158 N CA 0.585 53.698 53.050 0.105 0.000 0.720 158 N CB -0.561 37.976 38.487 0.083 0.000 0.983 158 N HN 1.177 nan 8.380 nan 0.000 0.544 159 G N -1.310 107.562 108.800 0.120 0.000 2.199 159 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 159 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 159 G C 0.024 174.973 174.900 0.081 0.000 0.982 159 G CA 0.351 45.519 45.100 0.114 0.000 0.632 159 G HN 0.335 nan 8.290 nan 0.000 0.529 160 L N 1.489 122.761 121.223 0.081 0.000 2.295 160 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 160 L C 0.956 177.873 176.870 0.079 0.000 1.035 160 L CA -1.256 53.621 54.840 0.062 0.000 0.806 160 L CB 1.889 43.980 42.059 0.053 0.000 1.214 160 L HN -0.056 nan 8.230 nan 0.000 0.426 161 V N 3.502 123.447 119.914 0.053 0.000 2.673 161 V HA -0.038 4.082 4.120 -0.000 0.000 0.303 161 V C 0.235 176.380 176.094 0.084 0.000 1.046 161 V CA -0.162 62.176 62.300 0.063 0.000 1.126 161 V CB 0.648 32.474 31.823 0.005 0.000 0.934 161 V HN 0.679 nan 8.190 nan 0.000 0.487 162 Q N 6.028 125.907 119.800 0.131 0.000 2.506 162 Q HA 0.282 4.622 4.340 -0.000 0.000 0.242 162 Q C -1.968 174.118 176.000 0.143 0.000 1.060 162 Q CA -1.824 54.056 55.803 0.129 0.000 0.826 162 Q CB 1.443 30.268 28.738 0.146 0.000 1.169 162 Q HN 0.513 nan 8.270 nan 0.000 0.521 163 P HA -0.113 nan 4.420 nan 0.000 0.218 163 P C 1.267 178.630 177.300 0.106 0.000 1.149 163 P CA 1.043 64.200 63.100 0.095 0.000 0.817 163 P CB 0.300 32.034 31.700 0.058 0.000 0.785 164 G N -1.424 107.429 108.800 0.088 0.000 2.598 164 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.215 164 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.215 164 G C 0.606 175.558 174.900 0.086 0.000 1.131 164 G CA 0.100 45.248 45.100 0.079 0.000 0.785 164 G HN 0.230 nan 8.290 nan 0.000 0.539 165 M N 0.971 120.624 119.600 0.087 0.000 2.249 165 M HA 0.408 4.887 4.480 -0.000 0.000 0.351 165 M C 0.023 176.369 176.300 0.076 0.000 1.180 165 M CA -0.090 55.192 55.300 -0.030 0.000 1.127 165 M CB 1.805 34.190 32.600 -0.358 0.000 1.546 165 M HN 0.066 nan 8.290 nan 0.000 0.461 166 S N 0.247 116.020 115.700 0.121 0.000 2.570 166 S HA 0.375 4.844 4.470 -0.000 0.000 0.286 166 S C 0.735 175.631 174.600 0.494 0.000 1.099 166 S CA -0.539 57.860 58.200 0.330 0.000 0.913 166 S CB 1.614 64.958 63.200 0.240 0.000 1.085 166 S HN 0.775 nan 8.310 nan 0.000 0.480 167 S N 2.117 118.204 115.700 0.645 0.000 2.547 167 S HA 0.074 4.543 4.470 -0.000 0.000 0.235 167 S C 1.532 176.368 174.600 0.393 0.000 0.980 167 S CA 0.802 59.418 58.200 0.692 0.000 0.941 167 S CB -0.631 62.944 63.200 0.625 0.000 0.763 167 S HN 0.994 nan 8.310 nan 0.000 0.532 168 G N 0.763 109.736 108.800 0.289 0.000 2.939 168 G HA2 0.139 4.099 3.960 -0.000 0.000 0.210 168 G HA3 0.139 4.099 3.960 -0.000 0.000 0.210 168 G C -0.128 174.788 174.900 0.028 0.000 1.160 168 G CA -0.335 44.856 45.100 0.151 0.000 0.770 168 G HN 0.396 nan 8.290 nan 0.000 0.543 169 D N 1.533 121.933 120.400 0.000 0.000 2.400 169 D HA 0.218 4.858 4.640 -0.000 0.000 0.238 169 D C -2.006 174.068 176.300 -0.376 0.000 1.157 169 D CA -1.126 52.781 54.000 -0.155 0.000 0.889 169 D CB 0.946 41.684 40.800 -0.103 0.000 1.199 169 D HN 0.101 nan 8.370 nan 0.000 0.436 170 P HA 0.011 nan 4.420 nan 0.000 0.275 170 P C 1.004 178.002 177.300 -0.503 0.000 1.227 170 P CA -0.391 62.512 63.100 -0.327 0.000 0.781 170 P CB 0.944 32.535 31.700 -0.183 0.000 0.906 171 V N 2.526 122.136 119.914 -0.507 0.000 2.363 171 V HA -0.318 3.802 4.120 -0.000 0.000 0.254 171 V C 2.639 178.600 176.094 -0.221 0.000 1.074 171 V CA 2.979 65.013 62.300 -0.443 0.000 1.069 171 V CB -1.649 30.018 31.823 -0.259 0.000 0.659 171 V HN 0.752 nan 8.190 nan 0.000 0.455 172 S N -0.326 115.274 115.700 -0.167 0.000 2.399 172 S HA -0.284 4.185 4.470 -0.000 0.000 0.231 172 S C 1.977 176.540 174.600 -0.062 0.000 1.022 172 S CA 1.783 59.928 58.200 -0.091 0.000 0.983 172 S CB -0.402 62.751 63.200 -0.077 0.000 0.803 172 S HN 0.687 nan 8.310 nan 0.000 0.480 173 K N -0.151 120.200 120.400 -0.083 0.000 2.057 173 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 173 K C 1.821 178.478 176.600 0.096 0.000 1.050 173 K CA 1.305 57.588 56.287 -0.007 0.000 0.935 173 K CB -0.264 32.231 32.500 -0.008 0.000 0.715 173 K HN 0.456 nan 8.250 nan 0.000 0.439 174 W N 1.095 122.299 121.300 -0.160 0.000 2.338 174 W HA -0.176 4.484 4.660 -0.000 0.000 0.304 174 W C 2.102 178.459 176.519 -0.270 0.000 1.212 174 W CA 0.527 57.715 57.345 -0.261 0.000 1.264 174 W CB -1.136 28.128 29.460 -0.327 0.000 1.142 174 W HN -0.093 nan 8.180 nan 0.000 0.512 175 V N 0.971 120.907 119.914 0.037 0.000 2.287 175 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 175 V C 2.372 178.448 176.094 -0.030 0.000 1.053 175 V CA 2.676 64.958 62.300 -0.031 0.000 1.027 175 V CB -1.477 30.329 31.823 -0.029 0.000 0.646 175 V HN 0.256 nan 8.190 nan 0.000 0.447 176 S N -0.683 115.010 115.700 -0.011 0.000 2.436 176 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 176 S C 1.601 176.197 174.600 -0.006 0.000 1.014 176 S CA 1.045 59.240 58.200 -0.008 0.000 0.950 176 S CB -0.411 62.787 63.200 -0.003 0.000 0.784 176 S HN 0.550 nan 8.310 nan 0.000 0.504 177 D N 2.205 122.604 120.400 -0.001 0.000 2.104 177 D HA -0.012 4.628 4.640 -0.000 0.000 0.194 177 D C 1.808 178.093 176.300 -0.024 0.000 0.994 177 D CA 1.053 55.050 54.000 -0.004 0.000 0.830 177 D CB -0.416 40.381 40.800 -0.005 0.000 0.959 177 D HN 0.411 nan 8.370 nan 0.000 0.452 178 I N 0.445 120.970 120.570 -0.074 0.000 2.454 178 I HA -0.056 4.114 4.170 -0.000 0.000 0.254 178 I C 1.488 177.590 176.117 -0.024 0.000 1.156 178 I CA 0.765 62.022 61.300 -0.072 0.000 1.433 178 I CB -0.484 37.414 38.000 -0.170 0.000 1.082 178 I HN 0.093 nan 8.210 nan 0.000 0.432 179 G N 0.000 108.787 108.800 -0.022 0.000 5.446 179 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 179 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925