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 3hei_1_G DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.488 176.600 -0.187 0.000 1.382 1 E CA 0.000 56.313 56.400 -0.146 0.000 0.976 1 E CB 0.000 29.538 29.700 -0.270 0.000 0.812 2 V N 2.711 122.443 119.914 -0.305 0.000 2.357 2 V HA 0.262 4.381 4.120 -0.000 0.000 0.284 2 V C -0.005 176.040 176.094 -0.082 0.000 1.018 2 V CA -0.814 61.301 62.300 -0.308 0.000 0.841 2 V CB 1.570 32.990 31.823 -0.670 0.000 0.991 2 V HN 0.466 nan 8.190 nan 0.000 0.437 3 V N 6.848 126.783 119.914 0.035 0.000 2.508 3 V HA 0.175 4.295 4.120 -0.000 0.000 0.281 3 V C 1.018 177.224 176.094 0.188 0.000 1.041 3 V CA 0.208 62.600 62.300 0.153 0.000 1.016 3 V CB 1.165 33.055 31.823 0.112 0.000 0.984 3 V HN 0.756 nan 8.190 nan 0.000 0.478 4 L N 4.838 126.216 121.223 0.259 0.000 2.408 4 L HA 0.379 4.719 4.340 -0.000 0.000 0.215 4 L C 0.048 177.042 176.870 0.207 0.000 1.081 4 L CA 0.568 55.557 54.840 0.250 0.000 0.840 4 L CB 0.381 42.638 42.059 0.329 0.000 1.002 4 L HN 0.489 nan 8.230 nan 0.000 0.468 5 L N -0.500 120.870 121.223 0.247 0.000 2.549 5 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 5 L C -2.187 174.861 176.870 0.296 0.000 0.934 5 L CA -0.230 54.770 54.840 0.266 0.000 0.865 5 L CB 2.080 44.320 42.059 0.300 0.000 1.352 5 L HN -0.201 nan 8.230 nan 0.000 0.410 6 D N 2.872 123.439 120.400 0.279 0.000 2.375 6 D HA 0.176 4.816 4.640 -0.000 0.000 0.241 6 D C 0.148 176.589 176.300 0.235 0.000 1.361 6 D CA -0.336 53.815 54.000 0.250 0.000 0.995 6 D CB 0.774 41.668 40.800 0.157 0.000 1.312 6 D HN 0.392 nan 8.370 nan 0.000 0.576 7 F N 4.054 124.107 119.950 0.172 0.000 2.113 7 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 7 F C 1.831 177.616 175.800 -0.025 0.000 1.103 7 F CA 1.890 59.911 58.000 0.036 0.000 1.248 7 F CB 0.001 38.993 39.000 -0.013 0.000 0.999 7 F HN 0.393 nan 8.300 nan 0.000 0.475 8 A N 0.245 123.005 122.820 -0.100 0.000 2.067 8 A HA 0.137 4.456 4.320 -0.000 0.000 0.219 8 A C 2.211 179.679 177.584 -0.194 0.000 1.158 8 A CA 1.146 53.055 52.037 -0.213 0.000 0.661 8 A CB -1.381 17.643 19.000 0.040 0.000 0.801 8 A HN 0.506 nan 8.150 nan 0.000 0.452 9 A N -0.870 121.879 122.820 -0.117 0.000 2.206 9 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 9 A C 1.915 179.421 177.584 -0.130 0.000 1.158 9 A CA 1.138 53.123 52.037 -0.086 0.000 0.761 9 A CB -0.383 18.605 19.000 -0.019 0.000 0.801 9 A HN 0.913 nan 8.150 nan 0.000 0.473 10 A N -1.366 121.314 122.820 -0.233 0.000 2.348 10 A HA 0.455 4.775 4.320 -0.000 0.000 0.224 10 A C 1.554 178.955 177.584 -0.305 0.000 1.227 10 A CA 0.782 52.684 52.037 -0.224 0.000 0.885 10 A CB -0.830 18.044 19.000 -0.210 0.000 0.933 10 A HN 1.654 nan 8.150 nan 0.000 0.506 11 G N -0.515 108.086 108.800 -0.331 0.000 2.390 11 G HA2 0.106 4.066 3.960 -0.000 0.000 0.299 11 G HA3 0.106 4.066 3.960 -0.000 0.000 0.299 11 G C 1.392 175.879 174.900 -0.689 0.000 1.002 11 G CA 0.768 45.687 45.100 -0.303 0.000 0.979 11 G HN 2.033 nan 8.290 nan 0.000 0.513 12 G N -1.129 107.056 108.800 -1.026 0.000 2.203 12 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 12 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 12 G C 0.726 175.192 174.900 -0.723 0.000 1.012 12 G CA 1.128 45.380 45.100 -1.413 0.000 0.749 12 G HN 0.852 nan 8.290 nan 0.000 0.512 13 E N -0.884 119.050 120.200 -0.444 0.000 2.472 13 E HA 0.210 4.560 4.350 -0.000 0.000 0.196 13 E C 0.899 177.427 176.600 -0.121 0.000 1.033 13 E CA -0.063 56.203 56.400 -0.223 0.000 0.886 13 E CB 0.299 29.912 29.700 -0.146 0.000 0.944 13 E HN 0.584 nan 8.360 nan 0.000 0.492 14 L N 1.221 122.348 121.223 -0.160 0.000 2.257 14 L HA 0.383 4.723 4.340 -0.000 0.000 0.290 14 L C 0.585 177.433 176.870 -0.037 0.000 1.044 14 L CA -0.713 54.108 54.840 -0.031 0.000 0.810 14 L CB 1.197 43.217 42.059 -0.066 0.000 1.193 14 L HN -0.070 nan 8.230 nan 0.000 0.425 15 G N 3.147 112.033 108.800 0.143 0.000 3.444 15 G HA2 0.228 4.188 3.960 -0.000 0.000 0.315 15 G HA3 0.228 4.188 3.960 -0.000 0.000 0.315 15 G C -0.514 174.630 174.900 0.406 0.000 1.079 15 G CA -0.382 44.858 45.100 0.233 0.000 1.500 15 G HN 0.366 nan 8.290 nan 0.000 0.518 16 W N 1.030 122.455 121.300 0.208 0.000 2.209 16 W HA 0.207 4.867 4.660 -0.000 0.000 0.344 16 W C 0.781 177.299 176.519 -0.003 0.000 1.285 16 W CA -1.192 56.187 57.345 0.055 0.000 1.267 16 W CB 0.420 29.788 29.460 -0.154 0.000 1.167 16 W HN 0.219 nan 8.180 nan 0.000 0.574 17 L N 3.806 125.118 121.223 0.148 0.000 2.416 17 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 17 L C 0.690 177.516 176.870 -0.073 0.000 1.161 17 L CA 0.311 55.169 54.840 0.030 0.000 0.845 17 L CB 0.424 42.451 42.059 -0.053 0.000 1.119 17 L HN 0.513 nan 8.230 nan 0.000 0.464 18 T N 0.632 115.193 114.554 0.011 0.000 2.887 18 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 18 T C -0.918 173.845 174.700 0.105 0.000 1.021 18 T CA -0.739 61.386 62.100 0.042 0.000 1.000 18 T CB 1.554 70.512 68.868 0.151 0.000 1.034 18 T HN 0.784 nan 8.240 nan 0.000 0.467 19 H N 1.847 120.932 119.070 0.025 0.000 2.930 19 H HA 0.602 5.158 4.556 -0.000 0.000 0.371 19 H C -2.905 172.538 175.328 0.191 0.000 1.169 19 H CA -1.816 54.285 56.048 0.090 0.000 1.157 19 H CB 2.369 32.144 29.762 0.022 0.000 1.789 19 H HN 0.505 nan 8.280 nan 0.000 0.547 20 P HA -0.002 nan 4.420 nan 0.000 0.274 20 P C -0.809 176.410 177.300 -0.135 0.000 1.237 20 P CA -0.234 62.528 63.100 -0.563 0.000 0.793 20 P CB 0.651 32.120 31.700 -0.384 0.000 0.977 21 Y N 1.456 121.651 120.300 -0.176 0.000 2.805 21 Y HA 0.189 4.739 4.550 -0.000 0.000 0.331 21 Y C 1.670 177.560 175.900 -0.016 0.000 1.241 21 Y CA 1.816 59.892 58.100 -0.040 0.000 1.546 21 Y CB -0.706 37.743 38.460 -0.018 0.000 1.248 21 Y HN 0.855 nan 8.280 nan 0.000 0.559 22 G N 4.025 112.436 108.800 -0.648 0.000 2.168 22 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 22 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 22 G C 0.086 174.856 174.900 -0.217 0.000 0.977 22 G CA 0.520 45.290 45.100 -0.550 0.000 0.659 22 G HN 0.627 nan 8.290 nan 0.000 0.533 23 K N -0.713 119.613 120.400 -0.124 0.000 2.340 23 K HA 0.669 4.989 4.320 -0.000 0.000 0.244 23 K C 0.903 177.495 176.600 -0.012 0.000 0.973 23 K CA -0.301 55.949 56.287 -0.061 0.000 0.828 23 K CB 2.060 34.530 32.500 -0.050 0.000 1.226 23 K HN 1.187 nan 8.250 nan 0.000 0.437 24 G N 1.111 109.891 108.800 -0.033 0.000 2.603 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.245 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.245 24 G C -1.192 173.693 174.900 -0.026 0.000 1.195 24 G CA -0.457 44.598 45.100 -0.075 0.000 0.953 24 G HN 0.584 nan 8.290 nan 0.000 0.566 25 W N 2.763 124.081 121.300 0.030 0.000 2.223 25 W HA 0.521 5.181 4.660 -0.000 0.000 0.334 25 W C 0.290 176.892 176.519 0.138 0.000 1.334 25 W CA 0.431 57.821 57.345 0.075 0.000 1.246 25 W CB 0.471 29.963 29.460 0.053 0.000 1.184 25 W HN 0.371 nan 8.180 nan 0.000 0.563 26 D N 2.414 123.064 120.400 0.418 0.000 2.481 26 D HA 0.228 4.868 4.640 -0.000 0.000 0.244 26 D C -1.167 175.282 176.300 0.248 0.000 1.057 26 D CA -0.875 53.300 54.000 0.291 0.000 0.848 26 D CB 2.582 43.466 40.800 0.140 0.000 1.388 26 D HN 0.094 nan 8.370 nan 0.000 0.475 27 L N 2.876 124.157 121.223 0.097 0.000 2.313 27 L HA 0.277 4.617 4.340 -0.000 0.000 0.282 27 L C -0.715 176.127 176.870 -0.047 0.000 1.092 27 L CA 0.161 54.865 54.840 -0.226 0.000 0.831 27 L CB 0.253 42.177 42.059 -0.224 0.000 1.159 27 L HN 0.243 nan 8.230 nan 0.000 0.442 28 M N 4.222 123.793 119.600 -0.048 0.000 2.724 28 M HA 0.503 4.983 4.480 -0.000 0.000 0.310 28 M C -0.778 175.463 176.300 -0.097 0.000 1.217 28 M CA -0.467 54.815 55.300 -0.030 0.000 0.894 28 M CB 1.820 34.416 32.600 -0.008 0.000 1.719 28 M HN 0.530 nan 8.290 nan 0.000 0.479 29 Q N 1.074 120.773 119.800 -0.169 0.000 2.337 29 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 29 Q C -1.115 174.751 176.000 -0.223 0.000 1.043 29 Q CA -0.638 54.949 55.803 -0.360 0.000 0.794 29 Q CB 2.780 31.277 28.738 -0.402 0.000 1.281 29 Q HN 0.571 nan 8.270 nan 0.000 0.446 30 N N 1.591 120.157 118.700 -0.223 0.000 2.732 30 N HA 0.536 5.275 4.740 -0.000 0.000 0.259 30 N C -1.346 174.088 175.510 -0.128 0.000 1.402 30 N CA -0.531 52.439 53.050 -0.133 0.000 0.829 30 N CB 1.924 40.362 38.487 -0.081 0.000 1.495 30 N HN 0.407 nan 8.380 nan 0.000 0.511 31 I N 1.524 122.042 120.570 -0.087 0.000 2.378 31 I HA 0.409 4.578 4.170 -0.000 0.000 0.291 31 I C -0.301 175.785 176.117 -0.052 0.000 0.992 31 I CA -0.347 60.909 61.300 -0.072 0.000 1.154 31 I CB 1.620 39.583 38.000 -0.061 0.000 1.315 31 I HN 0.306 nan 8.210 nan 0.000 0.448 32 M N 6.769 126.342 119.600 -0.044 0.000 2.259 32 M HA 0.407 4.887 4.480 -0.000 0.000 0.304 32 M C -0.686 175.598 176.300 -0.026 0.000 1.019 32 M CA -0.259 55.022 55.300 -0.032 0.000 0.922 32 M CB 1.090 33.674 32.600 -0.026 0.000 1.600 32 M HN 0.555 nan 8.290 nan 0.000 0.433 33 N N 3.667 122.354 118.700 -0.022 0.000 2.725 33 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 33 N C -0.864 174.634 175.510 -0.020 0.000 1.031 33 N CA 1.584 54.623 53.050 -0.019 0.000 0.720 33 N CB -1.220 37.258 38.487 -0.015 0.000 0.930 33 N HN 0.979 nan 8.380 nan 0.000 0.543 34 D N -2.717 117.669 120.400 -0.023 0.000 3.039 34 D HA -0.221 4.419 4.640 -0.000 0.000 0.222 34 D C -0.102 176.182 176.300 -0.026 0.000 1.179 34 D CA 1.017 55.003 54.000 -0.024 0.000 0.880 34 D CB -0.668 40.120 40.800 -0.020 0.000 1.115 34 D HN 0.446 nan 8.370 nan 0.000 0.416 35 M N 0.046 119.628 119.600 -0.030 0.000 2.311 35 M HA 0.338 4.818 4.480 -0.000 0.000 0.325 35 M C -2.401 173.869 176.300 -0.049 0.000 1.061 35 M CA -1.932 53.349 55.300 -0.032 0.000 0.957 35 M CB 1.721 34.306 32.600 -0.025 0.000 1.646 35 M HN -0.326 nan 8.290 nan 0.000 0.434 36 P HA 0.379 nan 4.420 nan 0.000 0.276 36 P C -1.001 176.237 177.300 -0.104 0.000 1.243 36 P CA -0.113 62.926 63.100 -0.103 0.000 0.768 36 P CB 0.210 31.857 31.700 -0.089 0.000 0.856 37 I N 0.362 120.836 120.570 -0.160 0.000 3.042 37 I HA 0.595 4.765 4.170 -0.000 0.000 0.310 37 I C -1.006 174.974 176.117 -0.228 0.000 1.117 37 I CA -1.512 59.722 61.300 -0.109 0.000 1.003 37 I CB 1.919 39.894 38.000 -0.040 0.000 1.228 37 I HN 0.097 nan 8.210 nan 0.000 0.443 38 Y N 3.107 123.349 120.300 -0.097 0.000 2.567 38 Y HA 0.812 5.362 4.550 -0.000 0.000 0.333 38 Y C 0.198 176.142 175.900 0.074 0.000 1.106 38 Y CA -0.716 57.341 58.100 -0.071 0.000 1.157 38 Y CB 2.080 40.433 38.460 -0.178 0.000 1.277 38 Y HN 0.686 nan 8.280 nan 0.000 0.490 39 M N 0.069 119.776 119.600 0.179 0.000 2.643 39 M HA 0.501 4.981 4.480 -0.000 0.000 0.276 39 M C -2.453 173.787 176.300 -0.101 0.000 1.200 39 M CA -0.949 54.428 55.300 0.128 0.000 0.863 39 M CB 2.198 34.858 32.600 0.100 0.000 1.711 39 M HN 0.528 nan 8.290 nan 0.000 0.492 40 Y N 0.893 121.168 120.300 -0.042 0.000 2.320 40 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 40 Y C 0.344 176.397 175.900 0.256 0.000 1.055 40 Y CA 0.244 58.372 58.100 0.046 0.000 1.143 40 Y CB 1.785 40.124 38.460 -0.202 0.000 1.193 40 Y HN 0.798 nan 8.280 nan 0.000 0.477 41 S N 3.034 119.006 115.700 0.453 0.000 2.569 41 S HA 0.849 5.319 4.470 -0.000 0.000 0.280 41 S C -1.899 172.766 174.600 0.108 0.000 1.111 41 S CA -0.600 57.767 58.200 0.278 0.000 0.887 41 S CB 1.741 65.024 63.200 0.138 0.000 1.095 41 S HN 0.549 nan 8.310 nan 0.000 0.476 42 V N 2.171 121.976 119.914 -0.182 0.000 3.048 42 V HA 0.726 4.846 4.120 -0.000 0.000 0.303 42 V C -1.161 174.789 176.094 -0.239 0.000 1.214 42 V CA -0.377 61.710 62.300 -0.356 0.000 0.984 42 V CB 1.855 33.122 31.823 -0.927 0.000 1.054 42 V HN 1.202 nan 8.190 nan 0.000 0.430 43 c N 5.293 123.794 118.600 -0.166 0.000 3.208 43 c HA 0.418 4.988 4.570 -0.000 0.000 0.250 43 c C 0.198 174.215 174.090 -0.122 0.000 2.195 43 c CA -0.545 55.733 56.329 -0.084 0.000 1.303 43 c CB -1.405 41.124 42.510 0.031 0.000 2.376 43 c HN 0.912 nan 8.230 nan 0.000 0.545 44 N N 1.017 119.619 118.700 -0.164 0.000 3.188 44 N HA 0.160 4.899 4.740 -0.000 0.000 0.279 44 N C 1.128 176.533 175.510 -0.175 0.000 1.213 44 N CA -0.136 52.822 53.050 -0.154 0.000 1.138 44 N CB 0.839 39.243 38.487 -0.139 0.000 1.417 44 N HN 0.587 nan 8.380 nan 0.000 0.526 45 V N -1.452 118.314 119.914 -0.245 0.000 3.647 45 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 45 V C 1.378 177.307 176.094 -0.275 0.000 1.314 45 V CA 0.317 62.436 62.300 -0.302 0.000 1.125 45 V CB -0.163 31.332 31.823 -0.547 0.000 0.907 45 V HN 0.477 nan 8.190 nan 0.000 0.434 46 M N 1.300 120.771 119.600 -0.214 0.000 2.691 46 M HA 0.291 4.771 4.480 -0.000 0.000 0.261 46 M C 1.177 177.414 176.300 -0.106 0.000 1.227 46 M CA 0.935 56.138 55.300 -0.161 0.000 1.197 46 M CB -0.356 32.160 32.600 -0.139 0.000 1.294 46 M HN 0.585 nan 8.290 nan 0.000 0.508 47 S N 0.889 116.534 115.700 -0.092 0.000 2.508 47 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 47 S C 0.425 174.988 174.600 -0.060 0.000 1.192 47 S CA -0.503 57.658 58.200 -0.064 0.000 1.070 47 S CB 1.842 65.010 63.200 -0.053 0.000 1.004 47 S HN 0.315 nan 8.310 nan 0.000 0.493 48 G N 0.500 109.275 108.800 -0.043 0.000 2.494 48 G HA2 0.408 4.368 3.960 -0.000 0.000 0.270 48 G HA3 0.408 4.368 3.960 -0.000 0.000 0.270 48 G C -0.295 174.594 174.900 -0.019 0.000 1.423 48 G CA -0.355 44.726 45.100 -0.031 0.000 1.055 48 G HN 0.822 nan 8.290 nan 0.000 0.536 49 D N -1.391 119.008 120.400 -0.003 0.000 3.076 49 D HA -0.109 4.531 4.640 -0.000 0.000 0.218 49 D C 0.194 176.505 176.300 0.018 0.000 1.156 49 D CA 0.905 54.913 54.000 0.013 0.000 0.921 49 D CB -0.669 40.137 40.800 0.009 0.000 1.113 49 D HN 0.293 nan 8.370 nan 0.000 0.418 50 Q N 0.581 120.382 119.800 0.001 0.000 2.313 50 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 50 Q C 0.166 176.188 176.000 0.037 0.000 0.989 50 Q CA 0.681 56.482 55.803 -0.004 0.000 0.890 50 Q CB 1.074 29.779 28.738 -0.056 0.000 1.200 50 Q HN 0.143 nan 8.270 nan 0.000 0.396 51 D N 2.424 122.876 120.400 0.088 0.000 2.978 51 D HA 0.136 4.776 4.640 -0.000 0.000 0.268 51 D C -1.164 175.324 176.300 0.312 0.000 1.252 51 D CA -0.319 53.797 54.000 0.194 0.000 0.771 51 D CB 0.123 41.084 40.800 0.269 0.000 1.361 51 D HN 0.247 nan 8.370 nan 0.000 0.558 52 N N 1.420 120.202 118.700 0.136 0.000 2.419 52 N HA 0.343 5.083 4.740 -0.000 0.000 0.277 52 N C -0.821 174.886 175.510 0.329 0.000 1.006 52 N CA -0.127 53.056 53.050 0.223 0.000 0.923 52 N CB 0.935 39.384 38.487 -0.062 0.000 1.140 52 N HN 0.217 nan 8.380 nan 0.000 0.488 53 W N 1.721 123.201 121.300 0.299 0.000 2.736 53 W HA 0.523 5.182 4.660 -0.000 0.000 0.335 53 W C -0.419 176.038 176.519 -0.103 0.000 1.059 53 W CA -0.736 56.670 57.345 0.101 0.000 1.226 53 W CB 1.170 30.543 29.460 -0.145 0.000 1.416 53 W HN 0.221 nan 8.180 nan 0.000 0.505 54 L N 4.290 125.400 121.223 -0.188 0.000 2.376 54 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 54 L C -0.747 175.914 176.870 -0.348 0.000 0.987 54 L CA -0.899 53.652 54.840 -0.480 0.000 0.828 54 L CB 1.201 42.544 42.059 -1.192 0.000 1.249 54 L HN 0.460 nan 8.230 nan 0.000 0.409 55 R N 2.881 123.142 120.500 -0.398 0.000 2.534 55 R HA 0.542 4.882 4.340 -0.000 0.000 0.301 55 R C -0.432 175.552 176.300 -0.527 0.000 0.961 55 R CA -0.150 55.712 56.100 -0.396 0.000 0.871 55 R CB 1.505 31.545 30.300 -0.434 0.000 1.170 55 R HN 0.871 nan 8.270 nan 0.000 0.446 56 T N 1.173 115.282 114.554 -0.742 0.000 2.734 56 T HA 0.042 4.392 4.350 -0.000 0.000 0.314 56 T C 0.694 175.187 174.700 -0.346 0.000 1.057 56 T CA -0.688 60.643 62.100 -1.282 0.000 1.047 56 T CB 0.367 68.739 68.868 -0.826 0.000 0.991 56 T HN 0.712 nan 8.240 nan 0.000 0.540 57 N N -0.137 118.465 118.700 -0.163 0.000 2.297 57 N HA -0.064 4.676 4.740 -0.000 0.000 0.232 57 N C -0.353 175.251 175.510 0.157 0.000 1.311 57 N CA -0.543 52.632 53.050 0.208 0.000 0.897 57 N CB 0.122 38.775 38.487 0.277 0.000 1.137 57 N HN 0.844 nan 8.380 nan 0.000 0.449 58 W N 0.670 121.908 121.300 -0.104 0.000 2.223 58 W HA 0.245 4.905 4.660 -0.000 0.000 0.334 58 W C -0.787 175.478 176.519 -0.423 0.000 1.334 58 W CA -0.224 56.755 57.345 -0.611 0.000 1.246 58 W CB 0.364 29.541 29.460 -0.471 0.000 1.184 58 W HN 0.197 nan 8.180 nan 0.000 0.563 59 V N 8.478 127.714 119.914 -1.130 0.000 2.378 59 V HA 0.068 4.188 4.120 -0.000 0.000 0.288 59 V C -0.591 174.727 176.094 -1.293 0.000 1.016 59 V CA -1.242 60.441 62.300 -1.029 0.000 0.840 59 V CB 0.543 31.543 31.823 -1.371 0.000 0.994 59 V HN 0.349 nan 8.190 nan 0.000 0.431 60 Y N 4.702 124.503 120.300 -0.831 0.000 2.650 60 Y HA 0.053 4.603 4.550 -0.000 0.000 0.331 60 Y C 1.562 177.252 175.900 -0.351 0.000 1.165 60 Y CA 0.455 58.189 58.100 -0.610 0.000 1.473 60 Y CB 0.455 38.825 38.460 -0.150 0.000 1.224 60 Y HN 0.694 nan 8.280 nan 0.000 0.533 61 R N 4.338 124.445 120.500 -0.655 0.000 2.153 61 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 61 R C 1.559 177.697 176.300 -0.270 0.000 1.072 61 R CA 1.001 56.942 56.100 -0.264 0.000 0.990 61 R CB -0.509 29.659 30.300 -0.220 0.000 0.889 61 R HN 1.125 nan 8.270 nan 0.000 0.452 62 G N 1.218 109.688 108.800 -0.549 0.000 2.660 62 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.321 62 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.321 62 G C 0.218 175.022 174.900 -0.160 0.000 1.246 62 G CA 0.752 45.771 45.100 -0.135 0.000 1.000 62 G HN 0.618 nan 8.290 nan 0.000 0.550 63 E N 1.121 121.240 120.200 -0.135 0.000 2.465 63 E HA 0.585 4.935 4.350 -0.000 0.000 0.195 63 E C 1.044 177.358 176.600 -0.477 0.000 1.028 63 E CA 0.227 56.494 56.400 -0.221 0.000 0.899 63 E CB 0.421 30.062 29.700 -0.098 0.000 1.032 63 E HN 0.943 nan 8.360 nan 0.000 0.468 64 A N 1.734 124.129 122.820 -0.708 0.000 2.540 64 A HA -0.041 4.279 4.320 -0.000 0.000 0.239 64 A C 0.867 178.218 177.584 -0.389 0.000 1.061 64 A CA 0.197 51.742 52.037 -0.821 0.000 0.758 64 A CB 0.421 19.116 19.000 -0.508 0.000 0.991 64 A HN 0.362 nan 8.150 nan 0.000 0.502 65 E N 1.209 121.233 120.200 -0.295 0.000 2.306 65 E HA 0.107 4.457 4.350 -0.000 0.000 0.201 65 E C 0.745 177.227 176.600 -0.196 0.000 0.874 65 E CA -0.037 56.245 56.400 -0.196 0.000 0.972 65 E CB 0.295 29.915 29.700 -0.132 0.000 0.957 65 E HN 0.686 nan 8.360 nan 0.000 0.492 66 R N 1.469 121.871 120.500 -0.163 0.000 2.480 66 R HA 0.396 4.736 4.340 -0.000 0.000 0.306 66 R C -0.713 175.446 176.300 -0.236 0.000 0.958 66 R CA -0.485 55.479 56.100 -0.227 0.000 0.861 66 R CB 0.993 31.196 30.300 -0.161 0.000 1.171 66 R HN 0.130 nan 8.270 nan 0.000 0.445 67 I N 0.079 120.395 120.570 -0.423 0.000 2.607 67 I HA 0.594 4.763 4.170 -0.000 0.000 0.305 67 I C -1.197 174.556 176.117 -0.608 0.000 0.995 67 I CA -0.920 60.167 61.300 -0.355 0.000 1.148 67 I CB 1.497 39.240 38.000 -0.428 0.000 1.323 67 I HN 0.349 nan 8.210 nan 0.000 0.461 68 F N 4.215 123.890 119.950 -0.459 0.000 2.495 68 F HA 0.659 5.186 4.527 -0.000 0.000 0.327 68 F C -0.232 175.351 175.800 -0.361 0.000 1.103 68 F CA -0.588 57.104 58.000 -0.513 0.000 0.949 68 F CB 1.941 40.373 39.000 -0.948 0.000 1.142 68 F HN 0.265 nan 8.300 nan 0.000 0.457 69 I N 2.554 123.122 120.570 -0.003 0.000 2.439 69 I HA 0.275 4.444 4.170 -0.000 0.000 0.283 69 I C -0.711 175.540 176.117 0.222 0.000 1.023 69 I CA -0.480 60.891 61.300 0.119 0.000 1.100 69 I CB 1.742 39.782 38.000 0.066 0.000 1.238 69 I HN 0.564 nan 8.210 nan 0.000 0.445 70 E N 7.699 128.088 120.200 0.315 0.000 2.166 70 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 70 E C -1.609 175.185 176.600 0.323 0.000 0.941 70 E CA -0.618 55.973 56.400 0.318 0.000 0.784 70 E CB 1.579 31.483 29.700 0.340 0.000 1.115 70 E HN 0.546 nan 8.360 nan 0.000 0.399 71 L N 4.021 125.449 121.223 0.341 0.000 2.365 71 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 71 L C -0.396 176.747 176.870 0.455 0.000 1.000 71 L CA -0.898 54.180 54.840 0.396 0.000 0.819 71 L CB 1.915 44.242 42.059 0.447 0.000 1.284 71 L HN 0.402 nan 8.230 nan 0.000 0.418 72 K N 4.083 124.711 120.400 0.381 0.000 2.292 72 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 72 K C -1.287 175.502 176.600 0.315 0.000 0.940 72 K CA -0.536 55.908 56.287 0.261 0.000 0.811 72 K CB 2.259 34.844 32.500 0.143 0.000 1.120 72 K HN 0.453 nan 8.250 nan 0.000 0.428 73 F N -1.784 118.233 119.950 0.111 0.000 2.719 73 F HA 0.463 4.990 4.527 -0.000 0.000 0.309 73 F C -0.718 175.133 175.800 0.086 0.000 1.138 73 F CA -1.083 56.975 58.000 0.097 0.000 0.943 73 F CB 1.155 40.249 39.000 0.157 0.000 1.304 73 F HN 0.411 nan 8.300 nan 0.000 0.445 74 T N -0.288 114.363 114.554 0.161 0.000 2.940 74 T HA 0.882 5.232 4.350 -0.000 0.000 0.288 74 T C -1.233 173.616 174.700 0.248 0.000 1.033 74 T CA -0.852 61.292 62.100 0.075 0.000 1.033 74 T CB 1.839 70.710 68.868 0.005 0.000 1.079 74 T HN 0.841 nan 8.240 nan 0.000 0.496 75 V N 0.988 121.020 119.914 0.196 0.000 2.888 75 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 75 V C -0.289 175.899 176.094 0.158 0.000 1.114 75 V CA -1.121 61.324 62.300 0.241 0.000 0.940 75 V CB 2.127 34.151 31.823 0.334 0.000 1.021 75 V HN 1.043 nan 8.190 nan 0.000 0.426 76 R N 2.178 122.783 120.500 0.175 0.000 2.474 76 R HA 0.327 4.667 4.340 -0.000 0.000 0.295 76 R C -0.226 176.171 176.300 0.162 0.000 0.980 76 R CA -0.584 55.606 56.100 0.150 0.000 0.934 76 R CB 1.154 31.550 30.300 0.161 0.000 1.101 76 R HN 0.891 nan 8.270 nan 0.000 0.469 77 D N 2.807 123.266 120.400 0.098 0.000 2.493 77 D HA -0.064 4.576 4.640 -0.000 0.000 0.240 77 D C 0.508 176.925 176.300 0.195 0.000 1.142 77 D CA 0.106 54.172 54.000 0.110 0.000 0.872 77 D CB 0.857 41.691 40.800 0.058 0.000 1.173 77 D HN 0.619 nan 8.370 nan 0.000 0.467 78 c N 3.194 121.934 118.600 0.234 0.000 2.437 78 c HA -0.070 4.500 4.570 -0.000 0.000 0.283 78 c C 1.570 175.848 174.090 0.314 0.000 1.424 78 c CA 0.248 56.769 56.329 0.321 0.000 1.782 78 c CB -1.380 41.231 42.510 0.167 0.000 1.833 78 c HN 0.610 nan 8.230 nan 0.000 0.532 79 N N 0.212 119.021 118.700 0.181 0.000 2.279 79 N HA 0.008 4.748 4.740 -0.000 0.000 0.226 79 N C 0.916 176.463 175.510 0.063 0.000 1.126 79 N CA 0.032 53.160 53.050 0.130 0.000 0.846 79 N CB 0.201 38.734 38.487 0.077 0.000 1.050 79 N HN 0.516 nan 8.380 nan 0.000 0.502 80 S N -0.486 115.201 115.700 -0.021 0.000 2.574 80 S HA 0.274 4.744 4.470 -0.000 0.000 0.242 80 S C -0.260 174.075 174.600 -0.443 0.000 0.982 80 S CA -0.653 57.408 58.200 -0.232 0.000 0.977 80 S CB -0.424 62.598 63.200 -0.296 0.000 0.814 80 S HN 0.032 nan 8.310 nan 0.000 0.464 81 F N 2.145 122.067 119.950 -0.047 0.000 2.426 81 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 81 F C -1.567 174.201 175.800 -0.053 0.000 1.124 81 F CA -2.291 55.670 58.000 -0.066 0.000 1.008 81 F CB 1.490 40.459 39.000 -0.051 0.000 1.139 81 F HN -0.025 nan 8.300 nan 0.000 0.452 82 P HA -0.160 nan 4.420 nan 0.000 0.216 82 P C 1.867 179.203 177.300 0.060 0.000 1.150 82 P CA 1.641 64.768 63.100 0.044 0.000 0.843 82 P CB -0.004 31.701 31.700 0.009 0.000 0.787 83 G N -0.410 108.437 108.800 0.079 0.000 2.830 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.230 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.230 83 G C 1.522 176.449 174.900 0.044 0.000 1.172 83 G CA 2.660 47.790 45.100 0.051 0.000 0.764 83 G HN 0.588 nan 8.290 nan 0.000 0.640 84 G N -0.961 107.886 108.800 0.080 0.000 2.420 84 G HA2 0.221 4.181 3.960 -0.000 0.000 0.221 84 G HA3 0.221 4.181 3.960 -0.000 0.000 0.221 84 G C 0.928 175.850 174.900 0.037 0.000 1.117 84 G CA 1.477 46.613 45.100 0.061 0.000 0.657 84 G HN 2.415 nan 8.290 nan 0.000 0.512 85 A N -0.851 121.941 122.820 -0.046 0.000 1.641 85 A HA 0.304 4.624 4.320 -0.000 0.000 0.211 85 A C 1.673 179.186 177.584 -0.118 0.000 1.300 85 A CA 1.866 53.790 52.037 -0.187 0.000 0.653 85 A CB -1.699 17.064 19.000 -0.395 0.000 1.164 85 A HN 2.436 nan 8.150 nan 0.000 0.206 86 S N 1.875 117.513 115.700 -0.103 0.000 2.380 86 S HA -0.033 4.437 4.470 -0.000 0.000 0.213 86 S C 1.483 176.040 174.600 -0.072 0.000 1.037 86 S CA 1.712 59.871 58.200 -0.067 0.000 1.034 86 S CB -0.394 62.774 63.200 -0.053 0.000 1.022 86 S HN 2.348 nan 8.310 nan 0.000 0.418 87 S N 0.990 116.639 115.700 -0.085 0.000 4.120 87 S HA 0.438 4.908 4.470 -0.000 0.000 0.196 87 S C -0.199 174.353 174.600 -0.080 0.000 1.447 87 S CA -0.716 57.446 58.200 -0.064 0.000 0.939 87 S CB -0.909 62.258 63.200 -0.056 0.000 1.496 87 S HN 0.560 nan 8.310 nan 0.000 0.460 88 c N 3.434 121.992 118.600 -0.071 0.000 2.355 88 c HA 0.732 5.302 4.570 -0.000 0.000 0.332 88 c C -0.274 173.814 174.090 -0.004 0.000 1.255 88 c CA -0.524 55.766 56.329 -0.064 0.000 1.792 88 c CB 0.547 43.009 42.510 -0.080 0.000 2.300 88 c HN 0.724 nan 8.230 nan 0.000 0.515 89 K N 3.280 123.688 120.400 0.014 0.000 2.346 89 K HA 0.443 4.763 4.320 -0.000 0.000 0.238 89 K C -0.240 176.409 176.600 0.082 0.000 1.039 89 K CA -0.463 55.851 56.287 0.044 0.000 0.861 89 K CB 1.288 33.811 32.500 0.038 0.000 1.278 89 K HN 0.704 nan 8.250 nan 0.000 0.460 90 E N 0.561 120.818 120.200 0.095 0.000 2.789 90 E HA 0.099 4.449 4.350 -0.000 0.000 0.208 90 E C -0.557 176.133 176.600 0.149 0.000 0.988 90 E CA -0.135 56.345 56.400 0.133 0.000 1.092 90 E CB 1.048 30.824 29.700 0.126 0.000 1.066 90 E HN 0.674 nan 8.360 nan 0.000 0.465 91 T N -1.956 112.678 114.554 0.134 0.000 2.865 91 T HA 0.719 5.069 4.350 -0.000 0.000 0.294 91 T C -0.546 174.276 174.700 0.204 0.000 1.119 91 T CA -0.946 61.218 62.100 0.107 0.000 1.007 91 T CB 1.401 70.272 68.868 0.004 0.000 1.225 91 T HN 0.109 nan 8.240 nan 0.000 0.515 92 F N -1.191 118.753 119.950 -0.010 0.000 2.726 92 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 92 F C -1.188 174.618 175.800 0.011 0.000 1.140 92 F CA -1.346 56.663 58.000 0.015 0.000 0.964 92 F CB 1.246 40.294 39.000 0.080 0.000 1.399 92 F HN 0.469 nan 8.300 nan 0.000 0.491 93 N N 1.349 120.150 118.700 0.168 0.000 2.321 93 N HA 0.498 5.238 4.740 -0.000 0.000 0.299 93 N C -1.929 173.651 175.510 0.117 0.000 1.048 93 N CA -0.459 52.607 53.050 0.028 0.000 0.836 93 N CB 2.605 41.164 38.487 0.119 0.000 1.269 93 N HN 0.730 nan 8.380 nan 0.000 0.486 94 L N 2.527 123.716 121.223 -0.056 0.000 2.295 94 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 94 L C -1.478 175.334 176.870 -0.098 0.000 1.035 94 L CA -0.283 54.536 54.840 -0.036 0.000 0.806 94 L CB 0.383 42.409 42.059 -0.055 0.000 1.214 94 L HN 0.419 nan 8.230 nan 0.000 0.426 95 Y N 4.205 124.494 120.300 -0.020 0.000 2.576 95 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 95 Y C -0.667 175.455 175.900 0.370 0.000 1.018 95 Y CA -0.358 57.878 58.100 0.228 0.000 1.050 95 Y CB 1.934 40.609 38.460 0.358 0.000 1.280 95 Y HN 0.641 nan 8.280 nan 0.000 0.474 96 Y N -0.533 119.998 120.300 0.385 0.000 2.677 96 Y HA 0.996 5.546 4.550 -0.000 0.000 0.334 96 Y C -1.596 174.369 175.900 0.109 0.000 1.154 96 Y CA -1.706 56.581 58.100 0.312 0.000 1.070 96 Y CB 1.601 40.108 38.460 0.080 0.000 1.294 96 Y HN 0.674 nan 8.280 nan 0.000 0.475 97 A N 1.076 123.705 122.820 -0.319 0.000 2.517 97 A HA 0.535 4.855 4.320 -0.000 0.000 0.297 97 A C -1.688 175.807 177.584 -0.150 0.000 1.050 97 A CA -0.925 50.721 52.037 -0.653 0.000 0.694 97 A CB 1.678 19.980 19.000 -1.163 0.000 1.277 97 A HN 0.776 nan 8.150 nan 0.000 0.400 98 E N 0.805 120.924 120.200 -0.136 0.000 2.242 98 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 98 E C -0.301 176.362 176.600 0.106 0.000 1.002 98 E CA -0.379 56.056 56.400 0.058 0.000 0.841 98 E CB 1.773 31.497 29.700 0.040 0.000 1.109 98 E HN 0.815 nan 8.360 nan 0.000 0.394 99 S N 0.889 116.707 115.700 0.196 0.000 2.565 99 S HA 0.210 4.680 4.470 -0.000 0.000 0.269 99 S C -0.264 174.504 174.600 0.279 0.000 1.153 99 S CA -0.857 57.477 58.200 0.223 0.000 0.835 99 S CB 1.364 64.726 63.200 0.269 0.000 1.122 99 S HN 0.353 nan 8.310 nan 0.000 0.462 100 D N 0.523 121.004 120.400 0.135 0.000 2.234 100 D HA 0.174 4.814 4.640 -0.000 0.000 0.205 100 D C 0.787 177.067 176.300 -0.033 0.000 0.962 100 D CA 0.964 55.034 54.000 0.117 0.000 0.855 100 D CB -0.103 40.718 40.800 0.036 0.000 0.951 100 D HN 0.638 nan 8.370 nan 0.000 0.500 101 L N -1.638 119.414 121.223 -0.284 0.000 2.341 101 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 101 L C -0.408 175.842 176.870 -1.034 0.000 1.009 101 L CA -1.153 53.294 54.840 -0.656 0.000 0.819 101 L CB 1.901 43.649 42.059 -0.518 0.000 1.323 101 L HN -0.397 nan 8.230 nan 0.000 0.425 102 D N 0.602 120.304 120.400 -1.164 0.000 2.325 102 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 102 D C 0.091 176.175 176.300 -0.361 0.000 1.196 102 D CA 0.111 53.612 54.000 -0.831 0.000 0.866 102 D CB 0.755 41.150 40.800 -0.676 0.000 1.101 102 D HN 0.508 nan 8.370 nan 0.000 0.476 103 Y N 2.915 123.280 120.300 0.109 0.000 2.546 103 Y HA 0.186 4.736 4.550 -0.000 0.000 0.287 103 Y C 2.053 177.992 175.900 0.065 0.000 1.158 103 Y CA 0.440 58.578 58.100 0.063 0.000 1.307 103 Y CB -0.161 38.334 38.460 0.058 0.000 1.036 103 Y HN 0.682 nan 8.280 nan 0.000 0.532 104 G N 0.678 109.616 108.800 0.230 0.000 2.561 104 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.289 104 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.289 104 G C 1.309 176.314 174.900 0.175 0.000 1.169 104 G CA 1.104 46.311 45.100 0.177 0.000 0.980 104 G HN 0.422 nan 8.290 nan 0.000 0.550 105 T N -1.129 113.506 114.554 0.134 0.000 3.072 105 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 105 T C 1.053 175.828 174.700 0.126 0.000 1.127 105 T CA 1.495 63.669 62.100 0.123 0.000 1.107 105 T CB -0.184 68.740 68.868 0.093 0.000 0.910 105 T HN 0.714 nan 8.240 nan 0.000 0.513 106 N N 0.775 119.546 118.700 0.119 0.000 2.663 106 N HA 0.210 4.950 4.740 -0.000 0.000 0.250 106 N C -1.242 174.293 175.510 0.041 0.000 1.129 106 N CA -0.646 52.441 53.050 0.063 0.000 0.995 106 N CB -0.070 38.441 38.487 0.039 0.000 1.324 106 N HN 0.314 nan 8.380 nan 0.000 0.512 107 F N 2.978 122.852 119.950 -0.127 0.000 2.411 107 F HA 0.330 4.857 4.527 -0.000 0.000 0.350 107 F C -0.666 174.954 175.800 -0.301 0.000 1.114 107 F CA -0.428 57.441 58.000 -0.218 0.000 1.135 107 F CB 1.032 39.889 39.000 -0.238 0.000 1.120 107 F HN 0.273 nan 8.300 nan 0.000 0.495 108 Q N 6.704 125.990 119.800 -0.857 0.000 2.394 108 Q HA 0.177 4.517 4.340 -0.000 0.000 0.261 108 Q C 0.742 176.106 176.000 -1.061 0.000 1.023 108 Q CA -0.459 54.825 55.803 -0.865 0.000 0.720 108 Q CB 1.859 30.275 28.738 -0.536 0.000 1.241 108 Q HN 0.861 nan 8.270 nan 0.000 0.483 109 K N 1.158 120.643 120.400 -1.525 0.000 2.077 109 K HA -0.213 4.107 4.320 -0.000 0.000 0.213 109 K C 1.545 177.780 176.600 -0.609 0.000 1.051 109 K CA 1.614 57.084 56.287 -1.361 0.000 0.929 109 K CB 0.193 31.970 32.500 -1.205 0.000 0.715 109 K HN 0.373 nan 8.250 nan 0.000 0.451 110 R N 0.462 120.688 120.500 -0.457 0.000 2.211 110 R HA -0.110 4.230 4.340 -0.000 0.000 0.240 110 R C 1.866 178.066 176.300 -0.168 0.000 1.144 110 R CA 0.995 56.943 56.100 -0.253 0.000 0.992 110 R CB -0.139 30.026 30.300 -0.226 0.000 0.869 110 R HN 0.200 nan 8.270 nan 0.000 0.462 111 L N -0.365 120.744 121.223 -0.190 0.000 2.591 111 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 111 L C -0.064 176.637 176.870 -0.283 0.000 1.133 111 L CA -0.207 54.501 54.840 -0.220 0.000 0.880 111 L CB 0.062 41.948 42.059 -0.288 0.000 1.033 111 L HN -0.047 nan 8.230 nan 0.000 0.450 112 F N -0.316 119.534 119.950 -0.166 0.000 2.379 112 F HA 0.312 4.839 4.527 -0.000 0.000 0.332 112 F C 0.746 176.645 175.800 0.165 0.000 1.096 112 F CA -0.305 57.696 58.000 0.002 0.000 1.105 112 F CB 1.292 40.337 39.000 0.075 0.000 1.189 112 F HN -0.304 nan 8.300 nan 0.000 0.515 113 T N 2.732 117.447 114.554 0.269 0.000 2.807 113 T HA 0.231 4.581 4.350 -0.000 0.000 0.279 113 T C -0.514 174.286 174.700 0.167 0.000 0.993 113 T CA -0.965 61.246 62.100 0.185 0.000 0.970 113 T CB 1.318 70.151 68.868 -0.059 0.000 0.950 113 T HN 0.426 nan 8.240 nan 0.000 0.441 114 K N 3.567 123.877 120.400 -0.149 0.000 2.368 114 K HA 0.176 4.496 4.320 -0.000 0.000 0.282 114 K C 0.656 177.087 176.600 -0.282 0.000 1.035 114 K CA -0.486 55.334 56.287 -0.779 0.000 0.973 114 K CB 0.284 32.386 32.500 -0.663 0.000 0.957 114 K HN 0.342 nan 8.250 nan 0.000 0.474 115 I N 1.843 122.258 120.570 -0.258 0.000 2.260 115 I HA 0.061 4.231 4.170 -0.000 0.000 0.237 115 I C 0.636 176.644 176.117 -0.183 0.000 1.075 115 I CA 0.939 62.143 61.300 -0.159 0.000 1.376 115 I CB -0.809 37.094 38.000 -0.160 0.000 1.107 115 I HN 0.743 nan 8.210 nan 0.000 0.420 116 D N -1.513 118.761 120.400 -0.210 0.000 2.671 116 D HA 0.199 4.839 4.640 -0.000 0.000 0.273 116 D C -0.982 175.197 176.300 -0.203 0.000 1.264 116 D CA -0.316 53.576 54.000 -0.179 0.000 0.788 116 D CB 1.489 42.204 40.800 -0.141 0.000 1.324 116 D HN -0.168 nan 8.370 nan 0.000 0.424 117 T N 1.529 115.981 114.554 -0.170 0.000 2.870 117 T HA 0.343 4.693 4.350 -0.000 0.000 0.300 117 T C 0.105 174.650 174.700 -0.258 0.000 0.989 117 T CA -0.198 61.788 62.100 -0.189 0.000 1.139 117 T CB 0.129 68.928 68.868 -0.115 0.000 0.920 117 T HN 0.143 nan 8.240 nan 0.000 0.537 118 I N 2.912 123.199 120.570 -0.470 0.000 2.354 118 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 118 I C 0.317 176.168 176.117 -0.443 0.000 0.989 118 I CA -1.024 59.915 61.300 -0.602 0.000 1.188 118 I CB 0.703 37.937 38.000 -1.276 0.000 1.342 118 I HN 0.663 nan 8.210 nan 0.000 0.457 119 A N 9.102 131.850 122.820 -0.120 0.000 2.401 119 A HA 0.934 5.254 4.320 -0.000 0.000 0.310 119 A C -2.690 175.047 177.584 0.256 0.000 1.075 119 A CA -1.365 50.706 52.037 0.058 0.000 0.746 119 A CB 1.743 20.766 19.000 0.038 0.000 1.277 119 A HN 0.483 nan 8.150 nan 0.000 0.425 120 P HA 0.294 nan 4.420 nan 0.000 0.285 120 P C -0.620 176.760 177.300 0.132 0.000 1.259 120 P CA -0.133 63.149 63.100 0.303 0.000 0.794 120 P CB 1.314 33.179 31.700 0.276 0.000 0.940 121 D N 0.659 121.100 120.400 0.068 0.000 2.183 121 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 121 D C 0.240 176.547 176.300 0.011 0.000 0.969 121 D CA 1.542 55.562 54.000 0.033 0.000 0.842 121 D CB 0.320 41.128 40.800 0.013 0.000 0.957 121 D HN 0.487 nan 8.370 nan 0.000 0.484 122 E N 0.270 120.459 120.200 -0.019 0.000 2.244 122 E HA 0.303 4.653 4.350 -0.000 0.000 0.260 122 E C -0.764 175.816 176.600 -0.034 0.000 0.884 122 E CA -0.686 55.692 56.400 -0.036 0.000 0.777 122 E CB 2.597 32.250 29.700 -0.077 0.000 1.197 122 E HN 0.009 nan 8.360 nan 0.000 0.416 123 I N 1.708 122.274 120.570 -0.006 0.000 2.440 123 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 123 I C -0.024 176.081 176.117 -0.019 0.000 0.995 123 I CA 0.145 61.456 61.300 0.019 0.000 1.306 123 I CB 1.382 39.412 38.000 0.050 0.000 1.407 123 I HN 0.245 nan 8.210 nan 0.000 0.501 124 T N 6.935 121.480 114.554 -0.015 0.000 2.832 124 T HA 0.504 4.854 4.350 -0.000 0.000 0.296 124 T C -0.223 174.495 174.700 0.031 0.000 0.968 124 T CA -0.392 61.678 62.100 -0.051 0.000 1.107 124 T CB 0.695 69.509 68.868 -0.089 0.000 0.916 124 T HN 0.485 nan 8.240 nan 0.000 0.517 125 V N 0.663 120.600 119.914 0.038 0.000 3.166 125 V HA 0.631 4.751 4.120 -0.000 0.000 0.317 125 V C 1.535 177.736 176.094 0.179 0.000 1.136 125 V CA -0.763 61.582 62.300 0.075 0.000 1.035 125 V CB 1.333 33.180 31.823 0.039 0.000 1.110 125 V HN 0.736 nan 8.190 nan 0.000 0.450 126 S N 1.124 116.886 115.700 0.103 0.000 2.374 126 S HA -0.195 4.274 4.470 -0.000 0.000 0.227 126 S C 1.889 176.618 174.600 0.215 0.000 1.037 126 S CA 2.684 60.952 58.200 0.112 0.000 1.024 126 S CB -0.640 62.546 63.200 -0.022 0.000 0.861 126 S HN 1.421 nan 8.310 nan 0.000 0.456 127 S N 0.547 116.322 115.700 0.124 0.000 2.481 127 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 127 S C 1.290 175.950 174.600 0.100 0.000 0.996 127 S CA 0.809 59.068 58.200 0.098 0.000 0.942 127 S CB -0.416 62.819 63.200 0.060 0.000 0.768 127 S HN 0.502 nan 8.310 nan 0.000 0.520 128 D N 1.184 121.633 120.400 0.081 0.000 2.219 128 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 128 D C 1.263 177.487 176.300 -0.126 0.000 0.970 128 D CA 0.763 54.741 54.000 -0.035 0.000 0.851 128 D CB -0.352 40.333 40.800 -0.193 0.000 0.943 128 D HN 0.461 nan 8.370 nan 0.000 0.488 129 F N 1.568 121.506 119.950 -0.019 0.000 2.051 129 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 129 F C 2.482 178.276 175.800 -0.009 0.000 1.122 129 F CA 0.863 58.849 58.000 -0.023 0.000 1.201 129 F CB -0.101 38.872 39.000 -0.045 0.000 0.978 129 F HN -0.156 nan 8.300 nan 0.000 0.472 130 E N 0.202 120.498 120.200 0.160 0.000 2.285 130 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 130 E C 2.189 178.816 176.600 0.045 0.000 0.997 130 E CA 0.861 57.312 56.400 0.085 0.000 0.845 130 E CB -0.721 29.019 29.700 0.067 0.000 0.782 130 E HN 0.332 nan 8.360 nan 0.000 0.491 131 A N 1.325 124.169 122.820 0.040 0.000 2.172 131 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 131 A C 0.715 178.305 177.584 0.009 0.000 1.154 131 A CA 0.356 52.405 52.037 0.019 0.000 0.701 131 A CB -0.536 18.481 19.000 0.029 0.000 0.789 131 A HN 0.234 nan 8.150 nan 0.000 0.465 132 R N -0.508 119.988 120.500 -0.006 0.000 3.301 132 R HA -0.216 4.124 4.340 -0.000 0.000 0.249 132 R C -0.158 176.147 176.300 0.008 0.000 0.964 132 R CA 0.953 57.034 56.100 -0.032 0.000 0.653 132 R CB -2.463 27.825 30.300 -0.020 0.000 1.043 132 R HN 0.870 nan 8.270 nan 0.000 0.454 133 H N 0.035 119.024 119.070 -0.135 0.000 2.594 133 H HA 0.329 4.885 4.556 -0.000 0.000 0.304 133 H C -0.378 174.856 175.328 -0.157 0.000 1.068 133 H CA -0.863 55.113 56.048 -0.120 0.000 1.308 133 H CB 0.876 30.580 29.762 -0.096 0.000 1.409 133 H HN -0.031 nan 8.280 nan 0.000 0.460 134 V N 7.146 127.044 119.914 -0.027 0.000 2.368 134 V HA 0.075 4.195 4.120 -0.000 0.000 0.266 134 V C -0.020 175.918 176.094 -0.259 0.000 1.045 134 V CA -0.407 61.796 62.300 -0.161 0.000 0.899 134 V CB 0.774 32.554 31.823 -0.071 0.000 1.006 134 V HN 0.743 nan 8.190 nan 0.000 0.470 135 K N 5.003 125.178 120.400 -0.375 0.000 2.231 135 K HA 0.358 4.678 4.320 -0.000 0.000 0.275 135 K C -0.670 175.802 176.600 -0.212 0.000 1.105 135 K CA -0.555 55.537 56.287 -0.326 0.000 0.931 135 K CB 0.805 33.094 32.500 -0.351 0.000 1.296 135 K HN 0.398 nan 8.250 nan 0.000 0.446 136 L N 4.397 125.521 121.223 -0.164 0.000 2.259 136 L HA 0.210 4.550 4.340 -0.000 0.000 0.288 136 L C -0.522 176.214 176.870 -0.223 0.000 1.051 136 L CA -0.154 54.589 54.840 -0.162 0.000 0.824 136 L CB 0.170 42.177 42.059 -0.086 0.000 1.206 136 L HN 0.462 nan 8.230 nan 0.000 0.429 137 N N 3.626 122.069 118.700 -0.428 0.000 2.530 137 N HA 0.383 5.123 4.740 -0.000 0.000 0.277 137 N C -1.050 174.208 175.510 -0.421 0.000 1.168 137 N CA -0.267 52.462 53.050 -0.535 0.000 0.979 137 N CB 2.062 39.912 38.487 -1.063 0.000 1.141 137 N HN 0.308 nan 8.380 nan 0.000 0.459 138 V N 1.744 121.569 119.914 -0.148 0.000 2.483 138 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 138 V C -0.291 175.904 176.094 0.168 0.000 1.027 138 V CA -0.668 61.664 62.300 0.054 0.000 0.855 138 V CB 1.902 33.760 31.823 0.059 0.000 0.995 138 V HN 0.508 nan 8.190 nan 0.000 0.424 139 E N 2.992 123.384 120.200 0.320 0.000 2.272 139 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 139 E C -0.971 175.772 176.600 0.238 0.000 0.877 139 E CA -0.491 56.079 56.400 0.284 0.000 0.755 139 E CB 3.187 33.104 29.700 0.361 0.000 1.192 139 E HN 0.816 nan 8.360 nan 0.000 0.422 140 E N 2.354 122.662 120.200 0.181 0.000 2.256 140 E HA 0.488 4.838 4.350 -0.000 0.000 0.267 140 E C -0.729 175.936 176.600 0.109 0.000 0.892 140 E CA -0.720 55.790 56.400 0.182 0.000 0.775 140 E CB 1.177 31.016 29.700 0.233 0.000 1.207 140 E HN 0.172 nan 8.360 nan 0.000 0.420 141 R N 0.893 121.428 120.500 0.057 0.000 2.836 141 R HA 0.505 4.845 4.340 -0.000 0.000 0.269 141 R C -1.056 175.127 176.300 -0.195 0.000 1.010 141 R CA -0.818 55.248 56.100 -0.056 0.000 0.930 141 R CB 1.780 32.027 30.300 -0.089 0.000 1.218 141 R HN 0.726 nan 8.270 nan 0.000 0.473 142 S N -0.874 114.617 115.700 -0.347 0.000 2.570 142 S HA 0.815 5.285 4.470 -0.000 0.000 0.286 142 S C -0.750 173.524 174.600 -0.543 0.000 1.099 142 S CA -0.699 57.107 58.200 -0.656 0.000 0.913 142 S CB 2.067 64.621 63.200 -1.075 0.000 1.085 142 S HN 0.210 nan 8.310 nan 0.000 0.480 143 V N 0.566 120.110 119.914 -0.617 0.000 2.733 143 V HA 0.940 5.059 4.120 -0.000 0.000 0.306 143 V C 0.415 176.205 176.094 -0.505 0.000 1.084 143 V CA 0.141 62.097 62.300 -0.573 0.000 0.905 143 V CB 1.274 32.584 31.823 -0.854 0.000 1.010 143 V HN 1.498 nan 8.190 nan 0.000 0.424 144 G N 3.664 112.246 108.800 -0.363 0.000 2.430 144 G HA2 0.736 4.696 3.960 -0.000 0.000 0.300 144 G HA3 0.736 4.696 3.960 -0.000 0.000 0.300 144 G C -3.358 171.439 174.900 -0.170 0.000 1.330 144 G CA -0.610 44.327 45.100 -0.271 0.000 0.813 144 G HN 0.605 nan 8.290 nan 0.000 0.487 145 P HA 0.561 nan 4.420 nan 0.000 0.288 145 P C -0.526 176.700 177.300 -0.123 0.000 1.267 145 P CA -0.423 62.598 63.100 -0.131 0.000 0.815 145 P CB 1.513 33.158 31.700 -0.092 0.000 0.989 146 L N 2.041 123.170 121.223 -0.157 0.000 2.334 146 L HA 0.369 4.709 4.340 -0.000 0.000 0.277 146 L C 1.383 178.194 176.870 -0.099 0.000 1.075 146 L CA -0.199 54.564 54.840 -0.127 0.000 0.804 146 L CB 1.229 43.169 42.059 -0.198 0.000 1.174 146 L HN 0.570 nan 8.230 nan 0.000 0.438 147 T N -2.748 111.768 114.554 -0.062 0.000 2.993 147 T HA 0.216 4.566 4.350 -0.000 0.000 0.260 147 T C 0.805 175.478 174.700 -0.045 0.000 0.939 147 T CA -0.514 61.553 62.100 -0.056 0.000 0.886 147 T CB 0.342 69.188 68.868 -0.037 0.000 1.209 147 T HN 0.373 nan 8.240 nan 0.000 0.518 148 R N 1.308 121.793 120.500 -0.026 0.000 2.531 148 R HA 0.479 4.818 4.340 -0.000 0.000 0.260 148 R C 1.276 177.556 176.300 -0.033 0.000 1.144 148 R CA -0.627 55.471 56.100 -0.003 0.000 1.171 148 R CB 0.844 31.169 30.300 0.040 0.000 1.199 148 R HN 0.090 nan 8.270 nan 0.000 0.594 149 K N -0.147 120.271 120.400 0.031 0.000 2.147 149 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 149 K C 0.640 177.099 176.600 -0.236 0.000 1.049 149 K CA 1.490 57.778 56.287 0.001 0.000 0.936 149 K CB 0.094 32.724 32.500 0.217 0.000 0.722 149 K HN 0.683 nan 8.250 nan 0.000 0.446 150 G N -0.847 107.812 108.800 -0.236 0.000 2.682 150 G HA2 0.497 4.457 3.960 -0.000 0.000 0.303 150 G HA3 0.497 4.457 3.960 -0.000 0.000 0.303 150 G C -1.547 173.011 174.900 -0.570 0.000 1.341 150 G CA -0.751 43.713 45.100 -1.059 0.000 0.784 150 G HN 0.210 nan 8.290 nan 0.000 0.497 151 F N -2.245 117.150 119.950 -0.925 0.000 2.713 151 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 151 F C -2.059 173.418 175.800 -0.540 0.000 1.141 151 F CA -1.963 55.761 58.000 -0.460 0.000 0.939 151 F CB 1.147 40.041 39.000 -0.177 0.000 1.325 151 F HN 0.515 nan 8.300 nan 0.000 0.453 152 Y N 1.244 121.628 120.300 0.141 0.000 2.562 152 Y HA 0.741 5.291 4.550 -0.000 0.000 0.343 152 Y C -0.830 175.296 175.900 0.378 0.000 1.025 152 Y CA -1.232 56.979 58.100 0.184 0.000 1.082 152 Y CB 1.728 40.398 38.460 0.350 0.000 1.264 152 Y HN 0.435 nan 8.280 nan 0.000 0.478 153 L N 1.555 123.015 121.223 0.395 0.000 2.322 153 L HA 0.896 5.236 4.340 -0.000 0.000 0.269 153 L C -0.314 176.541 176.870 -0.024 0.000 1.012 153 L CA -1.171 53.793 54.840 0.206 0.000 0.815 153 L CB 1.463 43.500 42.059 -0.036 0.000 1.295 153 L HN 0.793 nan 8.230 nan 0.000 0.438 154 A N 0.955 123.627 122.820 -0.246 0.000 2.572 154 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 154 A C -1.784 175.331 177.584 -0.782 0.000 1.072 154 A CA -0.397 51.380 52.037 -0.434 0.000 0.691 154 A CB 1.226 20.090 19.000 -0.227 0.000 1.291 154 A HN 0.356 nan 8.150 nan 0.000 0.404 155 F N 0.786 120.648 119.950 -0.147 0.000 2.477 155 F HA 0.559 5.086 4.527 -0.000 0.000 0.335 155 F C 0.367 176.069 175.800 -0.163 0.000 1.130 155 F CA -0.275 57.675 58.000 -0.084 0.000 0.948 155 F CB 2.219 41.047 39.000 -0.287 0.000 1.154 155 F HN 0.639 nan 8.300 nan 0.000 0.439 156 Q N 3.142 122.868 119.800 -0.122 0.000 2.325 156 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 156 Q C -1.594 174.414 176.000 0.014 0.000 0.968 156 Q CA -0.728 54.759 55.803 -0.526 0.000 0.877 156 Q CB 1.707 29.729 28.738 -1.192 0.000 1.253 156 Q HN 0.766 nan 8.270 nan 0.000 0.448 157 D N 3.871 124.304 120.400 0.054 0.000 2.198 157 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 157 D C 0.555 176.806 176.300 -0.082 0.000 1.079 157 D CA -0.522 53.458 54.000 -0.035 0.000 0.854 157 D CB 0.807 41.360 40.800 -0.412 0.000 1.148 157 D HN 0.661 nan 8.370 nan 0.000 0.456 158 I N 0.741 121.292 120.570 -0.032 0.000 3.974 158 I HA 0.556 4.726 4.170 -0.000 0.000 0.334 158 I C 0.721 176.819 176.117 -0.031 0.000 1.437 158 I CA -0.540 60.751 61.300 -0.015 0.000 1.113 158 I CB 0.308 38.321 38.000 0.021 0.000 1.063 158 I HN 0.553 nan 8.210 nan 0.000 0.400 159 G N 1.650 110.408 108.800 -0.070 0.000 2.441 159 G HA2 0.194 4.154 3.960 -0.000 0.000 0.139 159 G HA3 0.194 4.154 3.960 -0.000 0.000 0.139 159 G C -0.204 174.655 174.900 -0.069 0.000 1.067 159 G CA -0.243 44.807 45.100 -0.083 0.000 0.766 159 G HN 0.751 nan 8.290 nan 0.000 0.484 160 A N -0.936 121.840 122.820 -0.073 0.000 2.309 160 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 160 A C 0.341 177.900 177.584 -0.042 0.000 1.134 160 A CA -0.179 51.849 52.037 -0.014 0.000 0.866 160 A CB 1.768 20.805 19.000 0.062 0.000 1.329 160 A HN 1.591 nan 8.150 nan 0.000 0.477 161 c N 1.593 120.232 118.600 0.066 0.000 2.301 161 c HA 0.689 5.259 4.570 -0.000 0.000 0.313 161 c C -0.829 173.321 174.090 0.101 0.000 1.121 161 c CA -0.165 56.227 56.329 0.104 0.000 1.507 161 c CB -1.680 41.025 42.510 0.324 0.000 1.975 161 c HN 0.579 nan 8.230 nan 0.000 0.425 162 V N 4.762 124.679 119.914 0.004 0.000 2.841 162 V HA 0.863 4.982 4.120 -0.000 0.000 0.310 162 V C 0.001 176.131 176.094 0.059 0.000 1.090 162 V CA -0.362 61.959 62.300 0.034 0.000 0.930 162 V CB 1.959 33.726 31.823 -0.093 0.000 1.014 162 V HN 0.944 nan 8.190 nan 0.000 0.425 163 A N 4.003 126.899 122.820 0.127 0.000 2.343 163 A HA 0.863 5.183 4.320 -0.000 0.000 0.308 163 A C -1.352 176.320 177.584 0.146 0.000 1.092 163 A CA -0.506 51.618 52.037 0.144 0.000 0.751 163 A CB 1.347 20.410 19.000 0.106 0.000 1.203 163 A HN 0.858 nan 8.150 nan 0.000 0.452 164 L N 3.742 125.022 121.223 0.094 0.000 2.276 164 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 164 L C 0.009 176.872 176.870 -0.012 0.000 1.024 164 L CA -0.096 54.730 54.840 -0.023 0.000 0.826 164 L CB 0.680 42.532 42.059 -0.344 0.000 1.211 164 L HN 0.749 nan 8.230 nan 0.000 0.422 165 L N 2.345 123.630 121.223 0.104 0.000 2.556 165 L HA 0.332 4.672 4.340 -0.000 0.000 0.226 165 L C 0.444 177.508 176.870 0.323 0.000 1.089 165 L CA 0.357 55.316 54.840 0.199 0.000 0.864 165 L CB 0.331 42.482 42.059 0.153 0.000 1.067 165 L HN 0.691 nan 8.230 nan 0.000 0.477 166 S N -0.254 115.595 115.700 0.248 0.000 2.543 166 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 166 S C -1.178 173.589 174.600 0.278 0.000 1.148 166 S CA -0.374 58.022 58.200 0.327 0.000 0.914 166 S CB 2.103 65.449 63.200 0.243 0.000 1.096 166 S HN -0.167 nan 8.310 nan 0.000 0.471 167 V N 5.249 125.384 119.914 0.369 0.000 2.488 167 V HA 0.593 4.713 4.120 -0.000 0.000 0.293 167 V C -0.246 176.097 176.094 0.415 0.000 1.027 167 V CA -0.700 61.836 62.300 0.393 0.000 0.862 167 V CB 1.561 33.688 31.823 0.506 0.000 1.008 167 V HN 0.831 nan 8.190 nan 0.000 0.428 168 R N 3.957 124.679 120.500 0.369 0.000 2.439 168 R HA 0.791 5.131 4.340 -0.000 0.000 0.310 168 R C -1.855 174.691 176.300 0.411 0.000 0.955 168 R CA -0.376 55.940 56.100 0.361 0.000 0.853 168 R CB 2.016 32.493 30.300 0.295 0.000 1.171 168 R HN 0.504 nan 8.270 nan 0.000 0.449 169 V N 6.278 126.429 119.914 0.395 0.000 2.417 169 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 169 V C -0.960 175.374 176.094 0.400 0.000 1.024 169 V CA -0.568 61.941 62.300 0.350 0.000 0.861 169 V CB 1.008 33.046 31.823 0.358 0.000 0.985 169 V HN 0.804 nan 8.190 nan 0.000 0.436 170 Y N 3.846 124.293 120.300 0.244 0.000 2.689 170 Y HA 0.850 5.400 4.550 -0.000 0.000 0.333 170 Y C -1.099 174.989 175.900 0.314 0.000 1.190 170 Y CA -1.852 56.370 58.100 0.203 0.000 1.063 170 Y CB 1.503 40.011 38.460 0.080 0.000 1.294 170 Y HN 0.639 nan 8.280 nan 0.000 0.466 171 Y N -0.623 119.823 120.300 0.244 0.000 2.598 171 Y HA 0.799 5.349 4.550 -0.000 0.000 0.340 171 Y C -1.236 174.817 175.900 0.255 0.000 1.038 171 Y CA -1.873 56.346 58.100 0.198 0.000 1.100 171 Y CB 1.728 40.260 38.460 0.120 0.000 1.281 171 Y HN 0.580 nan 8.280 nan 0.000 0.488 172 K N 1.537 122.115 120.400 0.296 0.000 2.123 172 K HA 0.357 4.677 4.320 -0.000 0.000 0.259 172 K C -0.143 176.549 176.600 0.152 0.000 0.960 172 K CA -0.913 55.446 56.287 0.119 0.000 0.872 172 K CB 2.024 34.529 32.500 0.009 0.000 1.079 172 K HN 0.745 nan 8.250 nan 0.000 0.440 173 K N 0.255 120.691 120.400 0.060 0.000 2.262 173 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 173 K C 0.684 177.327 176.600 0.071 0.000 1.049 173 K CA 0.337 56.674 56.287 0.084 0.000 0.979 173 K CB 0.220 32.739 32.500 0.032 0.000 0.773 173 K HN 0.449 nan 8.250 nan 0.000 0.474 174 C N 0.000 119.325 119.300 0.042 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.037 59.018 0.032 0.000 1.963 174 C CB 0.000 27.746 27.740 0.010 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568