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 3h4x_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATTYGTSTSV GVHNAYEKEK YRYFADALDS GAALLELDLW SNALGRSWRV DATA SEQUENCE SHSNPLGNNS NCEGAANASE LRTKSRDQDF AGCLSDMRAW HDAHPGHRPI DATA SEQUENCE LLKIEMKDGF NAKGGRGPAE FDALIRQKLG DAVYGPGDLT GGHATADEAV DATA SEQUENCE RAGGWPSRAD LAGKFLFELI PGTVEEKNPF DKLWTDVEYA GHLKDLAAQG DATA SEQUENCE KLAQSTAFPA VHGAAPGDPR ERYADPALRP WFVVFDGDAA TYLNGSIDTS DATA SEQUENCE WYDTRHYLLI MTDAHNVPPV IDGTHPTEAE ALARVRQLAA AHASFATADW DATA SEQUENCE YPLPSVLKTV VPRGA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.581 177.584 -0.005 0.000 1.274 25 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 25 A CB 0.000 19.002 19.000 0.003 0.000 0.831 26 T N -1.325 113.223 114.554 -0.009 0.000 2.819 26 T HA 0.700 5.049 4.350 -0.000 0.000 0.271 26 T C 0.417 175.120 174.700 0.005 0.000 0.986 26 T CA 0.434 62.529 62.100 -0.008 0.000 0.989 26 T CB 0.865 69.716 68.868 -0.029 0.000 1.396 26 T HN 1.826 nan 8.240 nan 0.000 0.597 27 T N -2.195 112.366 114.554 0.011 0.000 2.937 27 T HA 0.401 4.750 4.350 -0.000 0.000 0.283 27 T C 0.483 175.209 174.700 0.043 0.000 1.012 27 T CA -0.730 61.402 62.100 0.055 0.000 0.997 27 T CB 0.647 69.565 68.868 0.084 0.000 1.136 27 T HN 0.493 nan 8.240 nan 0.000 0.551 28 Y N 1.027 121.277 120.300 -0.084 0.000 2.403 28 Y HA 0.147 4.697 4.550 -0.000 0.000 0.291 28 Y C 2.328 177.987 175.900 -0.401 0.000 1.143 28 Y CA 1.826 59.765 58.100 -0.268 0.000 1.257 28 Y CB -0.567 37.676 38.460 -0.361 0.000 0.984 28 Y HN 0.857 nan 8.280 nan 0.000 0.550 29 G N -2.528 106.194 108.800 -0.130 0.000 3.088 29 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 29 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 29 G C 0.971 175.867 174.900 -0.006 0.000 1.159 29 G CA 0.718 45.783 45.100 -0.058 0.000 0.760 29 G HN 0.397 nan 8.290 nan 0.000 0.550 30 T N -1.744 112.782 114.554 -0.046 0.000 3.200 30 T HA 0.414 4.764 4.350 -0.000 0.000 0.284 30 T C 0.657 175.306 174.700 -0.086 0.000 1.009 30 T CA 0.256 62.341 62.100 -0.025 0.000 0.907 30 T CB 0.319 69.195 68.868 0.012 0.000 1.120 30 T HN 0.244 nan 8.240 nan 0.000 0.534 31 S N 0.352 115.944 115.700 -0.180 0.000 2.600 31 S HA 0.766 5.236 4.470 -0.000 0.000 0.300 31 S C -0.682 173.733 174.600 -0.308 0.000 1.087 31 S CA -0.667 57.404 58.200 -0.215 0.000 0.965 31 S CB 1.901 64.963 63.200 -0.230 0.000 1.089 31 S HN 0.162 nan 8.310 nan 0.000 0.496 32 T N 2.088 116.489 114.554 -0.256 0.000 2.824 32 T HA 0.774 5.123 4.350 -0.000 0.000 0.282 32 T C -0.260 174.291 174.700 -0.249 0.000 0.993 32 T CA -0.593 61.338 62.100 -0.281 0.000 0.967 32 T CB 1.349 70.120 68.868 -0.162 0.000 0.960 32 T HN 0.962 nan 8.240 nan 0.000 0.441 33 S N 1.384 116.892 115.700 -0.321 0.000 2.806 33 S HA 0.887 5.356 4.470 -0.000 0.000 0.306 33 S C -1.034 173.578 174.600 0.021 0.000 1.167 33 S CA -0.821 57.289 58.200 -0.150 0.000 0.847 33 S CB 1.180 64.270 63.200 -0.182 0.000 1.216 33 S HN 0.446 nan 8.310 nan 0.000 0.532 34 V N 0.344 120.335 119.914 0.128 0.000 2.680 34 V HA 0.845 4.965 4.120 -0.000 0.000 0.309 34 V C 0.543 176.746 176.094 0.183 0.000 1.052 34 V CA -0.111 62.292 62.300 0.173 0.000 0.908 34 V CB 1.434 33.371 31.823 0.190 0.000 1.001 34 V HN 1.261 nan 8.190 nan 0.000 0.431 35 G N 1.821 110.700 108.800 0.132 0.000 2.537 35 G HA2 0.686 4.646 3.960 -0.000 0.000 0.308 35 G HA3 0.686 4.646 3.960 -0.000 0.000 0.308 35 G C -1.541 173.379 174.900 0.034 0.000 1.237 35 G CA -0.685 44.461 45.100 0.076 0.000 0.968 35 G HN 0.557 nan 8.290 nan 0.000 0.481 36 V N 1.489 121.434 119.914 0.052 0.000 2.409 36 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 36 V C 0.029 176.175 176.094 0.087 0.000 1.020 36 V CA -0.892 61.454 62.300 0.076 0.000 0.848 36 V CB 1.162 33.089 31.823 0.173 0.000 0.990 36 V HN 0.833 nan 8.190 nan 0.000 0.430 37 H N 5.392 124.446 119.070 -0.026 0.000 2.732 37 H HA 0.106 4.662 4.556 -0.000 0.000 0.351 37 H C 0.467 175.794 175.328 -0.002 0.000 1.090 37 H CA 0.323 56.367 56.048 -0.007 0.000 1.431 37 H CB 0.586 30.334 29.762 -0.023 0.000 1.447 37 H HN 0.799 nan 8.280 nan 0.000 0.582 38 N N 2.059 120.467 118.700 -0.487 0.000 2.714 38 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 38 N C 0.447 175.724 175.510 -0.388 0.000 1.024 38 N CA 0.827 53.605 53.050 -0.454 0.000 0.726 38 N CB -1.180 37.030 38.487 -0.462 0.000 0.908 38 N HN 0.717 nan 8.380 nan 0.000 0.542 39 A N -0.464 122.321 122.820 -0.058 0.000 2.209 39 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 39 A C 1.448 179.162 177.584 0.217 0.000 1.158 39 A CA 1.082 53.190 52.037 0.119 0.000 0.742 39 A CB -0.557 18.529 19.000 0.144 0.000 0.790 39 A HN 0.629 nan 8.150 nan 0.000 0.472 40 Y N -0.876 119.555 120.300 0.218 0.000 2.490 40 Y HA 0.398 4.948 4.550 -0.000 0.000 0.281 40 Y C 0.247 176.216 175.900 0.114 0.000 1.174 40 Y CA -0.632 57.595 58.100 0.212 0.000 1.295 40 Y CB -0.457 38.044 38.460 0.068 0.000 1.062 40 Y HN 0.236 nan 8.280 nan 0.000 0.522 41 E N 1.896 121.830 120.200 -0.442 0.000 2.259 41 E HA 0.072 4.421 4.350 -0.000 0.000 0.281 41 E C 0.286 176.779 176.600 -0.177 0.000 1.037 41 E CA -0.289 55.915 56.400 -0.327 0.000 0.854 41 E CB 1.119 30.549 29.700 -0.449 0.000 1.051 41 E HN 0.405 nan 8.360 nan 0.000 0.409 42 K N 2.214 122.547 120.400 -0.112 0.000 2.211 42 K HA -0.218 4.101 4.320 -0.000 0.000 0.204 42 K C 1.794 178.278 176.600 -0.193 0.000 1.047 42 K CA 1.076 57.290 56.287 -0.121 0.000 0.935 42 K CB 0.112 32.553 32.500 -0.099 0.000 0.728 42 K HN 0.502 nan 8.250 nan 0.000 0.452 43 E N 1.275 121.337 120.200 -0.229 0.000 2.204 43 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 43 E C 1.401 177.673 176.600 -0.547 0.000 0.989 43 E CA 1.101 57.336 56.400 -0.276 0.000 0.824 43 E CB 0.281 29.855 29.700 -0.210 0.000 0.756 43 E HN 0.230 nan 8.360 nan 0.000 0.477 44 K N -0.886 119.074 120.400 -0.732 0.000 2.099 44 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 44 K C -0.155 175.713 176.600 -1.219 0.000 1.047 44 K CA 0.643 56.065 56.287 -1.441 0.000 0.963 44 K CB 0.385 32.228 32.500 -1.096 0.000 0.759 44 K HN 0.026 nan 8.250 nan 0.000 0.451 45 Y N 0.205 120.307 120.300 -0.330 0.000 2.354 45 Y HA 0.274 4.824 4.550 0.000 0.000 0.330 45 Y C 0.821 176.642 175.900 -0.131 0.000 1.011 45 Y CA -1.108 56.889 58.100 -0.173 0.000 1.099 45 Y CB 1.531 39.910 38.460 -0.136 0.000 1.179 45 Y HN -0.146 nan 8.280 nan 0.000 0.442 46 R N 1.779 122.295 120.500 0.027 0.000 2.083 46 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 46 R C -0.675 175.450 176.300 -0.291 0.000 1.137 46 R CA 1.742 57.758 56.100 -0.139 0.000 0.951 46 R CB 0.099 30.338 30.300 -0.101 0.000 0.851 46 R HN 0.639 nan 8.270 nan 0.000 0.434 47 Y N -2.298 118.065 120.300 0.106 0.000 2.524 47 Y HA 0.168 4.718 4.550 -0.000 0.000 0.344 47 Y C 0.302 176.272 175.900 0.116 0.000 1.012 47 Y CA -1.130 57.040 58.100 0.116 0.000 1.068 47 Y CB 1.028 39.545 38.460 0.095 0.000 1.249 47 Y HN -0.141 nan 8.280 nan 0.000 0.468 48 F N 1.586 121.630 119.950 0.158 0.000 2.202 48 F HA -0.201 4.326 4.527 -0.001 0.000 0.301 48 F C 2.077 177.821 175.800 -0.093 0.000 1.082 48 F CA 1.744 59.753 58.000 0.015 0.000 1.313 48 F CB -0.356 38.653 39.000 0.015 0.000 1.024 48 F HN 0.638 nan 8.300 nan 0.000 0.495 49 A N -0.160 122.675 122.820 0.025 0.000 1.940 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 49 A C 2.048 179.495 177.584 -0.229 0.000 1.176 49 A CA 2.063 54.038 52.037 -0.103 0.000 0.631 49 A CB -0.866 18.189 19.000 0.091 0.000 0.814 49 A HN 0.424 nan 8.150 nan 0.000 0.446 50 D N 0.025 120.353 120.400 -0.119 0.000 2.144 50 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 50 D C 2.229 178.154 176.300 -0.626 0.000 0.978 50 D CA 1.343 55.258 54.000 -0.143 0.000 0.833 50 D CB -0.362 40.523 40.800 0.142 0.000 0.961 50 D HN 0.458 nan 8.370 nan 0.000 0.470 51 A N 0.997 123.202 122.820 -1.025 0.000 1.902 51 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 51 A C 2.399 179.342 177.584 -1.068 0.000 1.181 51 A CA 0.851 51.965 52.037 -1.538 0.000 0.623 51 A CB -0.783 17.440 19.000 -1.294 0.000 0.818 51 A HN 0.174 nan 8.150 nan 0.000 0.443 52 L N -0.536 120.026 121.223 -1.102 0.000 2.083 52 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 52 L C 1.428 177.817 176.870 -0.802 0.000 1.083 52 L CA 1.261 55.374 54.840 -1.211 0.000 0.752 52 L CB -0.437 40.467 42.059 -1.926 0.000 0.899 52 L HN 0.271 nan 8.230 nan 0.000 0.433 53 D N -0.952 119.165 120.400 -0.473 0.000 2.349 53 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 53 D C 2.212 178.454 176.300 -0.097 0.000 1.029 53 D CA 0.906 54.839 54.000 -0.112 0.000 0.879 53 D CB 0.213 41.035 40.800 0.037 0.000 0.906 53 D HN 0.312 nan 8.370 nan 0.000 0.528 54 S N -0.623 114.945 115.700 -0.219 0.000 2.447 54 S HA 0.020 4.489 4.470 -0.000 0.000 0.233 54 S C 1.905 176.501 174.600 -0.007 0.000 1.006 54 S CA 1.168 59.319 58.200 -0.082 0.000 0.957 54 S CB 0.013 63.126 63.200 -0.146 0.000 0.773 54 S HN 0.282 nan 8.310 nan 0.000 0.507 55 G N 0.852 109.630 108.800 -0.036 0.000 2.195 55 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.246 55 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.246 55 G C 0.313 175.231 174.900 0.030 0.000 0.984 55 G CA 0.027 45.140 45.100 0.023 0.000 0.633 55 G HN 1.366 nan 8.290 nan 0.000 0.525 56 A N 0.311 123.132 122.820 0.002 0.000 2.520 56 A HA 0.701 5.020 4.320 -0.000 0.000 0.235 56 A C 1.670 179.284 177.584 0.050 0.000 1.065 56 A CA 1.163 53.222 52.037 0.037 0.000 0.764 56 A CB 0.491 19.502 19.000 0.019 0.000 1.002 56 A HN 1.797 nan 8.150 nan 0.000 0.502 57 A N 1.721 124.613 122.820 0.121 0.000 2.081 57 A HA 0.428 4.748 4.320 -0.000 0.000 0.214 57 A C 0.642 178.340 177.584 0.190 0.000 1.158 57 A CA 0.846 53.003 52.037 0.200 0.000 0.724 57 A CB -0.146 19.019 19.000 0.275 0.000 0.826 57 A HN 1.138 nan 8.150 nan 0.000 0.463 58 L N 0.020 121.294 121.223 0.085 0.000 2.436 58 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 58 L C -1.982 174.864 176.870 -0.039 0.000 0.974 58 L CA -0.750 54.052 54.840 -0.063 0.000 0.826 58 L CB 1.843 43.751 42.059 -0.250 0.000 1.291 58 L HN 0.129 nan 8.230 nan 0.000 0.406 59 L N 4.541 125.737 121.223 -0.045 0.000 2.356 59 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 59 L C -0.566 176.328 176.870 0.040 0.000 0.996 59 L CA -0.546 54.293 54.840 -0.002 0.000 0.822 59 L CB 1.906 43.950 42.059 -0.024 0.000 1.256 59 L HN 0.572 nan 8.230 nan 0.000 0.413 60 E N 4.405 124.640 120.200 0.058 0.000 2.191 60 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 60 E C -1.635 175.045 176.600 0.134 0.000 0.972 60 E CA -0.524 55.901 56.400 0.041 0.000 0.804 60 E CB 1.789 31.485 29.700 -0.007 0.000 1.110 60 E HN 0.492 nan 8.360 nan 0.000 0.394 61 L N 3.098 124.360 121.223 0.064 0.000 2.386 61 L HA 0.409 4.748 4.340 -0.000 0.000 0.271 61 L C -0.613 176.140 176.870 -0.195 0.000 0.993 61 L CA -1.020 53.817 54.840 -0.005 0.000 0.819 61 L CB 2.060 44.059 42.059 -0.100 0.000 1.294 61 L HN 0.336 nan 8.230 nan 0.000 0.414 62 D N 4.062 124.230 120.400 -0.387 0.000 2.303 62 D HA 0.563 5.203 4.640 -0.000 0.000 0.236 62 D C -0.541 175.505 176.300 -0.423 0.000 1.068 62 D CA -0.062 53.707 54.000 -0.385 0.000 0.830 62 D CB 2.161 42.824 40.800 -0.228 0.000 1.109 62 D HN 0.216 nan 8.370 nan 0.000 0.496 63 L N 1.480 122.429 121.223 -0.457 0.000 2.342 63 L HA 0.559 4.898 4.340 -0.000 0.000 0.271 63 L C -0.913 175.748 176.870 -0.349 0.000 1.008 63 L CA -1.017 53.638 54.840 -0.309 0.000 0.818 63 L CB 1.748 43.547 42.059 -0.433 0.000 1.296 63 L HN 0.232 nan 8.230 nan 0.000 0.427 64 W N 0.616 121.881 121.300 -0.058 0.000 2.600 64 W HA 0.431 5.090 4.660 -0.001 0.000 0.325 64 W C 0.572 177.105 176.519 0.023 0.000 1.034 64 W CA -0.409 56.909 57.345 -0.045 0.000 1.226 64 W CB 1.827 31.245 29.460 -0.071 0.000 1.379 64 W HN 0.361 nan 8.180 nan 0.000 0.466 65 S N 1.272 117.065 115.700 0.156 0.000 2.505 65 S HA -0.013 4.457 4.470 -0.000 0.000 0.216 65 S C 0.919 175.487 174.600 -0.053 0.000 1.018 65 S CA 0.018 58.207 58.200 -0.019 0.000 0.911 65 S CB 0.137 63.380 63.200 0.073 0.000 0.818 65 S HN 0.530 nan 8.310 nan 0.000 0.497 66 N N 1.608 120.333 118.700 0.041 0.000 2.214 66 N HA 0.337 5.077 4.740 -0.000 0.000 0.214 66 N C 0.229 175.752 175.510 0.021 0.000 1.132 66 N CA 0.025 53.086 53.050 0.019 0.000 0.856 66 N CB 0.708 39.214 38.487 0.031 0.000 1.020 66 N HN 0.305 nan 8.380 nan 0.000 0.509 67 A N 0.721 123.558 122.820 0.027 0.000 2.327 67 A HA 0.387 4.707 4.320 -0.000 0.000 0.255 67 A C 0.593 178.144 177.584 -0.055 0.000 1.099 67 A CA -0.206 51.814 52.037 -0.029 0.000 0.801 67 A CB 0.338 19.301 19.000 -0.061 0.000 1.062 67 A HN 0.207 nan 8.150 nan 0.000 0.496 68 L N 0.826 122.012 121.223 -0.063 0.000 2.436 68 L HA 0.515 4.855 4.340 -0.000 0.000 0.265 68 L C 1.228 178.058 176.870 -0.066 0.000 1.168 68 L CA 0.752 55.555 54.840 -0.061 0.000 0.815 68 L CB -0.128 41.898 42.059 -0.055 0.000 1.109 68 L HN 1.299 nan 8.230 nan 0.000 0.462 69 G N 1.903 110.664 108.800 -0.066 0.000 2.741 69 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.222 69 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.222 69 G C -0.391 174.458 174.900 -0.084 0.000 1.364 69 G CA -0.619 44.442 45.100 -0.064 0.000 0.866 69 G HN 0.643 nan 8.290 nan 0.000 0.555 70 R N 0.192 120.648 120.500 -0.073 0.000 2.637 70 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 70 R C 0.909 177.161 176.300 -0.080 0.000 1.089 70 R CA 0.640 56.687 56.100 -0.088 0.000 1.177 70 R CB 0.849 31.114 30.300 -0.058 0.000 1.091 70 R HN 2.391 nan 8.270 nan 0.000 0.540 71 S N -0.034 115.607 115.700 -0.099 0.000 3.054 71 S HA -0.123 4.346 4.470 -0.000 0.000 0.850 71 S C -0.961 173.622 174.600 -0.028 0.000 0.982 71 S CA -0.754 57.444 58.200 -0.004 0.000 1.324 71 S CB -0.504 62.725 63.200 0.049 0.000 0.940 71 S HN 0.625 nan 8.310 nan 0.000 0.242 72 W N 3.695 125.061 121.300 0.108 0.000 2.335 72 W HA 0.378 5.038 4.660 -0.001 0.000 0.306 72 W C 0.932 177.504 176.519 0.088 0.000 1.216 72 W CA -0.525 56.884 57.345 0.107 0.000 1.237 72 W CB 1.168 30.718 29.460 0.149 0.000 1.243 72 W HN 0.637 nan 8.180 nan 0.000 0.493 73 R N 2.153 122.813 120.500 0.267 0.000 2.539 73 R HA 0.330 4.669 4.340 -0.000 0.000 0.275 73 R C -0.498 175.908 176.300 0.177 0.000 1.077 73 R CA -0.744 55.455 56.100 0.166 0.000 1.097 73 R CB 0.653 30.985 30.300 0.055 0.000 1.018 73 R HN 0.123 nan 8.270 nan 0.000 0.483 74 V N 1.455 121.403 119.914 0.058 0.000 2.347 74 V HA 0.427 4.547 4.120 -0.000 0.000 0.280 74 V C 0.091 176.134 176.094 -0.085 0.000 1.021 74 V CA -0.291 61.953 62.300 -0.093 0.000 0.847 74 V CB 1.299 33.024 31.823 -0.164 0.000 0.990 74 V HN 0.839 nan 8.190 nan 0.000 0.444 75 S N 1.812 117.486 115.700 -0.042 0.000 2.556 75 S HA 0.361 4.831 4.470 -0.000 0.000 0.280 75 S C 0.126 174.955 174.600 0.381 0.000 1.141 75 S CA -0.471 57.808 58.200 0.133 0.000 0.883 75 S CB 1.277 64.450 63.200 -0.044 0.000 1.103 75 S HN 0.930 nan 8.310 nan 0.000 0.453 76 H N 2.903 122.208 119.070 0.392 0.000 2.333 76 H HA 0.346 4.902 4.556 -0.000 0.000 0.302 76 H C 0.834 176.387 175.328 0.374 0.000 1.075 76 H CA 2.257 58.544 56.048 0.399 0.000 1.348 76 H CB 0.152 30.088 29.762 0.290 0.000 1.393 76 H HN 0.433 nan 8.280 nan 0.000 0.509 77 S N -0.182 115.723 115.700 0.341 0.000 2.745 77 S HA 0.119 4.589 4.470 -0.000 0.000 0.292 77 S C -0.407 174.112 174.600 -0.134 0.000 1.133 77 S CA -0.781 57.536 58.200 0.195 0.000 0.998 77 S CB 1.110 64.412 63.200 0.169 0.000 1.087 77 S HN 0.528 nan 8.310 nan 0.000 0.551 78 N N 3.232 121.772 118.700 -0.267 0.000 2.223 78 N HA 0.013 4.753 4.740 -0.000 0.000 0.271 78 N C -2.407 172.714 175.510 -0.649 0.000 1.315 78 N CA -0.647 51.989 53.050 -0.690 0.000 0.835 78 N CB 0.083 38.381 38.487 -0.315 0.000 1.066 78 N HN 0.188 nan 8.380 nan 0.000 0.486 79 P HA 0.117 nan 4.420 nan 0.000 0.275 79 P C -0.759 176.347 177.300 -0.324 0.000 1.227 79 P CA -0.130 62.625 63.100 -0.575 0.000 0.781 79 P CB 0.777 32.084 31.700 -0.655 0.000 0.906 80 L N 2.756 123.856 121.223 -0.205 0.000 2.388 80 L HA 0.474 4.813 4.340 -0.000 0.000 0.267 80 L C 0.855 177.666 176.870 -0.099 0.000 0.995 80 L CA 0.142 54.901 54.840 -0.133 0.000 0.864 80 L CB 0.427 42.426 42.059 -0.099 0.000 1.216 80 L HN 0.783 nan 8.230 nan 0.000 0.430 81 G N 4.516 113.262 108.800 -0.091 0.000 2.565 81 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.295 81 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.295 81 G C -0.252 174.608 174.900 -0.068 0.000 1.165 81 G CA 0.171 45.233 45.100 -0.063 0.000 0.977 81 G HN 0.615 nan 8.290 nan 0.000 0.546 82 N N 0.785 119.461 118.700 -0.040 0.000 2.455 82 N HA 0.525 5.265 4.740 -0.000 0.000 0.278 82 N C -1.534 173.975 175.510 -0.002 0.000 1.291 82 N CA -0.652 52.383 53.050 -0.025 0.000 0.780 82 N CB 1.931 40.420 38.487 0.004 0.000 1.520 82 N HN 0.582 nan 8.380 nan 0.000 0.486 83 N N 0.724 119.443 118.700 0.032 0.000 2.607 83 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 83 N C -1.773 173.834 175.510 0.161 0.000 1.142 83 N CA -0.208 52.887 53.050 0.075 0.000 0.810 83 N CB 0.537 39.069 38.487 0.076 0.000 1.306 83 N HN 0.658 nan 8.380 nan 0.000 0.536 84 S N 1.836 117.616 115.700 0.135 0.000 2.615 84 S HA 0.381 4.850 4.470 -0.000 0.000 0.269 84 S C -0.101 174.576 174.600 0.128 0.000 1.161 84 S CA -0.775 57.546 58.200 0.202 0.000 0.817 84 S CB 0.854 64.134 63.200 0.133 0.000 1.131 84 S HN 0.335 nan 8.310 nan 0.000 0.467 85 N N -0.539 118.261 118.700 0.165 0.000 2.268 85 N HA 0.198 4.938 4.740 -0.000 0.000 0.204 85 N C -0.155 175.473 175.510 0.196 0.000 1.124 85 N CA -0.245 52.883 53.050 0.129 0.000 0.838 85 N CB -0.671 37.902 38.487 0.143 0.000 0.994 85 N HN 0.548 nan 8.380 nan 0.000 0.489 86 C N 0.780 120.165 119.300 0.141 0.000 2.536 86 C HA 0.282 4.742 4.460 -0.000 0.000 0.396 86 C C 1.406 176.472 174.990 0.126 0.000 1.279 86 C CA -0.582 58.499 59.018 0.106 0.000 2.148 86 C CB 0.537 28.250 27.740 -0.045 0.000 2.584 86 C HN 0.477 nan 8.230 nan 0.000 0.579 87 E N 0.617 120.909 120.200 0.152 0.000 2.465 87 E HA 0.223 4.573 4.350 -0.000 0.000 0.209 87 E C 1.415 178.067 176.600 0.087 0.000 0.951 87 E CA 0.544 57.032 56.400 0.146 0.000 0.997 87 E CB 0.224 30.038 29.700 0.189 0.000 1.025 87 E HN 1.029 nan 8.360 nan 0.000 0.500 88 G N 2.186 111.023 108.800 0.062 0.000 2.272 88 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.280 88 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.280 88 G C 0.298 175.226 174.900 0.046 0.000 1.067 88 G CA 0.092 45.214 45.100 0.036 0.000 0.902 88 G HN 0.456 nan 8.290 nan 0.000 0.500 89 A N -0.383 122.476 122.820 0.064 0.000 2.540 89 A HA 0.692 5.012 4.320 -0.000 0.000 0.239 89 A C 1.672 179.288 177.584 0.054 0.000 1.061 89 A CA 1.097 53.170 52.037 0.060 0.000 0.758 89 A CB 0.446 19.491 19.000 0.074 0.000 0.991 89 A HN 1.905 nan 8.150 nan 0.000 0.502 90 A N 2.659 125.504 122.820 0.043 0.000 2.067 90 A HA 0.234 4.553 4.320 -0.000 0.000 0.217 90 A C 0.758 178.371 177.584 0.047 0.000 1.156 90 A CA 1.411 53.471 52.037 0.038 0.000 0.683 90 A CB -0.543 18.474 19.000 0.028 0.000 0.808 90 A HN 1.254 nan 8.150 nan 0.000 0.455 91 N N -4.825 113.906 118.700 0.052 0.000 3.116 91 N HA 0.475 5.214 4.740 -0.000 0.000 0.244 91 N C 0.264 175.809 175.510 0.059 0.000 1.485 91 N CA -0.025 53.058 53.050 0.055 0.000 0.884 91 N CB 0.488 38.995 38.487 0.034 0.000 1.415 91 N HN 0.024 nan 8.380 nan 0.000 0.524 92 A N 0.057 122.908 122.820 0.052 0.000 1.972 92 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 92 A C 1.974 179.573 177.584 0.025 0.000 1.169 92 A CA 2.337 54.404 52.037 0.049 0.000 0.635 92 A CB -1.405 17.594 19.000 -0.001 0.000 0.810 92 A HN 0.965 nan 8.150 nan 0.000 0.446 93 S N -0.204 115.502 115.700 0.009 0.000 2.442 93 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 93 S C 1.334 175.933 174.600 -0.001 0.000 1.007 93 S CA 1.429 59.629 58.200 -0.001 0.000 0.965 93 S CB -0.369 62.829 63.200 -0.002 0.000 0.773 93 S HN 0.686 nan 8.310 nan 0.000 0.504 94 E N 0.329 120.534 120.200 0.007 0.000 2.474 94 E HA 0.273 4.623 4.350 -0.000 0.000 0.195 94 E C -0.236 176.349 176.600 -0.025 0.000 1.039 94 E CA -0.297 56.102 56.400 -0.002 0.000 0.881 94 E CB 0.107 29.816 29.700 0.015 0.000 0.970 94 E HN 0.541 nan 8.360 nan 0.000 0.486 95 L N 1.504 122.720 121.223 -0.013 0.000 2.453 95 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 95 L C 0.421 177.165 176.870 -0.210 0.000 1.182 95 L CA 0.246 55.058 54.840 -0.047 0.000 0.858 95 L CB 0.152 42.246 42.059 0.059 0.000 1.120 95 L HN 0.150 nan 8.230 nan 0.000 0.474 96 R N 0.648 120.832 120.500 -0.526 0.000 3.332 96 R HA -0.172 4.167 4.340 -0.000 0.000 0.263 96 R C 0.490 176.435 176.300 -0.592 0.000 1.053 96 R CA 0.725 56.145 56.100 -1.134 0.000 0.705 96 R CB -2.188 27.740 30.300 -0.620 0.000 1.166 96 R HN 0.950 nan 8.270 nan 0.000 0.427 97 T N -4.655 109.699 114.554 -0.333 0.000 3.029 97 T HA 0.179 4.529 4.350 -0.000 0.000 0.256 97 T C 0.523 175.248 174.700 0.043 0.000 0.914 97 T CA -0.335 61.718 62.100 -0.079 0.000 0.880 97 T CB 0.704 69.545 68.868 -0.044 0.000 1.246 97 T HN 0.160 nan 8.240 nan 0.000 0.523 98 K N 2.301 122.754 120.400 0.089 0.000 2.211 98 K HA 0.666 4.986 4.320 -0.000 0.000 0.237 98 K C 0.018 176.735 176.600 0.195 0.000 1.002 98 K CA -0.625 55.738 56.287 0.125 0.000 0.885 98 K CB 1.544 34.100 32.500 0.094 0.000 1.136 98 K HN 0.345 nan 8.250 nan 0.000 0.448 99 S N 0.710 116.486 115.700 0.127 0.000 2.568 99 S HA 0.148 4.618 4.470 -0.000 0.000 0.282 99 S C 0.269 174.937 174.600 0.114 0.000 1.338 99 S CA -0.366 57.898 58.200 0.106 0.000 1.045 99 S CB 0.831 64.070 63.200 0.065 0.000 0.873 99 S HN 0.497 nan 8.310 nan 0.000 0.516 100 R N 0.246 120.795 120.500 0.083 0.000 2.544 100 R HA 0.391 4.731 4.340 -0.000 0.000 0.205 100 R C -0.487 175.845 176.300 0.052 0.000 1.324 100 R CA -0.641 55.504 56.100 0.075 0.000 1.008 100 R CB -0.114 30.200 30.300 0.023 0.000 2.138 100 R HN 0.670 nan 8.270 nan 0.000 0.514 101 D N 0.879 121.307 120.400 0.046 0.000 2.772 101 D HA -0.140 4.500 4.640 -0.000 0.000 0.233 101 D C -0.667 175.654 176.300 0.035 0.000 1.143 101 D CA 1.034 55.057 54.000 0.038 0.000 0.700 101 D CB -0.647 40.167 40.800 0.023 0.000 1.076 101 D HN 0.262 nan 8.370 nan 0.000 0.430 102 Q N 0.526 120.351 119.800 0.041 0.000 2.249 102 Q HA 0.349 4.688 4.340 -0.000 0.000 0.226 102 Q C 0.929 176.948 176.000 0.031 0.000 0.983 102 Q CA -0.328 55.495 55.803 0.033 0.000 0.930 102 Q CB 1.019 29.777 28.738 0.034 0.000 1.193 102 Q HN 0.336 nan 8.270 nan 0.000 0.508 103 D N -0.809 119.618 120.400 0.045 0.000 2.469 103 D HA -0.017 4.623 4.640 -0.000 0.000 0.278 103 D C 0.788 177.162 176.300 0.123 0.000 1.231 103 D CA -0.493 53.561 54.000 0.090 0.000 1.075 103 D CB 0.033 40.904 40.800 0.118 0.000 1.121 103 D HN 0.349 nan 8.370 nan 0.000 0.571 104 F N 0.493 120.450 119.950 0.012 0.000 2.134 104 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 104 F C 2.303 178.057 175.800 -0.076 0.000 1.097 104 F CA 1.685 59.652 58.000 -0.055 0.000 1.264 104 F CB -0.994 37.997 39.000 -0.016 0.000 1.001 104 F HN 0.389 nan 8.300 nan 0.000 0.479 105 A N 0.200 122.968 122.820 -0.085 0.000 1.940 105 A HA -0.091 4.228 4.320 -0.000 0.000 0.219 105 A C 2.549 180.036 177.584 -0.162 0.000 1.176 105 A CA 1.783 53.700 52.037 -0.199 0.000 0.631 105 A CB -1.761 17.206 19.000 -0.055 0.000 0.814 105 A HN 0.498 nan 8.150 nan 0.000 0.446 106 G N -1.218 107.536 108.800 -0.077 0.000 2.402 106 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.216 106 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.216 106 G C 1.769 176.612 174.900 -0.094 0.000 1.162 106 G CA 1.216 46.284 45.100 -0.053 0.000 0.777 106 G HN 0.614 nan 8.290 nan 0.000 0.539 107 C N 0.364 119.570 119.300 -0.157 0.000 2.413 107 C HA 0.052 4.512 4.460 -0.000 0.000 0.276 107 C C 2.953 177.785 174.990 -0.262 0.000 1.236 107 C CA 1.020 59.866 59.018 -0.287 0.000 1.735 107 C CB -1.131 26.404 27.740 -0.342 0.000 2.031 107 C HN 0.412 nan 8.230 nan 0.000 0.474 108 L N 0.767 121.786 121.223 -0.340 0.000 2.083 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 108 L C 2.828 179.601 176.870 -0.163 0.000 1.083 108 L CA 1.820 56.462 54.840 -0.329 0.000 0.752 108 L CB -0.639 41.103 42.059 -0.528 0.000 0.899 108 L HN 0.350 nan 8.230 nan 0.000 0.433 109 S N -0.328 115.301 115.700 -0.117 0.000 2.368 109 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 109 S C 1.525 176.153 174.600 0.047 0.000 1.030 109 S CA 1.433 59.618 58.200 -0.026 0.000 0.999 109 S CB -0.287 62.903 63.200 -0.017 0.000 0.844 109 S HN 0.440 nan 8.310 nan 0.000 0.459 110 D N 1.408 121.841 120.400 0.056 0.000 2.123 110 D HA -0.065 4.575 4.640 -0.000 0.000 0.196 110 D C 1.896 178.331 176.300 0.225 0.000 0.992 110 D CA 1.085 55.178 54.000 0.156 0.000 0.833 110 D CB -0.321 40.602 40.800 0.205 0.000 0.954 110 D HN 0.361 nan 8.370 nan 0.000 0.455 111 M N -0.160 119.524 119.600 0.140 0.000 2.086 111 M HA -0.171 4.308 4.480 -0.000 0.000 0.261 111 M C 2.230 178.732 176.300 0.337 0.000 1.067 111 M CA 1.178 56.556 55.300 0.130 0.000 1.116 111 M CB -0.081 32.345 32.600 -0.290 0.000 1.348 111 M HN -0.115 nan 8.290 nan 0.000 0.407 112 R N 0.985 121.613 120.500 0.214 0.000 2.073 112 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 112 R C 2.015 178.519 176.300 0.341 0.000 1.134 112 R CA 2.111 58.383 56.100 0.287 0.000 0.952 112 R CB -0.936 29.451 30.300 0.145 0.000 0.850 112 R HN 0.341 nan 8.270 nan 0.000 0.433 113 A N -0.580 122.399 122.820 0.265 0.000 1.877 113 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 113 A C 2.211 179.975 177.584 0.300 0.000 1.186 113 A CA 1.505 53.681 52.037 0.231 0.000 0.620 113 A CB -1.266 17.843 19.000 0.181 0.000 0.822 113 A HN 0.695 nan 8.150 nan 0.000 0.443 114 W N 0.020 121.445 121.300 0.208 0.000 2.381 114 W HA -0.213 4.447 4.660 -0.000 0.000 0.301 114 W C 2.180 178.907 176.519 0.347 0.000 1.205 114 W CA 2.102 59.605 57.345 0.262 0.000 1.285 114 W CB -0.480 29.081 29.460 0.168 0.000 1.133 114 W HN 0.643 nan 8.180 nan 0.000 0.521 115 H N 0.198 119.545 119.070 0.461 0.000 2.319 115 H HA -0.204 4.352 4.556 -0.001 0.000 0.299 115 H C 1.798 177.200 175.328 0.123 0.000 1.092 115 H CA 2.638 58.868 56.048 0.303 0.000 1.302 115 H CB -0.575 29.537 29.762 0.583 0.000 1.373 115 H HN -0.007 nan 8.280 nan 0.000 0.497 116 D N -0.029 120.424 120.400 0.088 0.000 2.218 116 D HA -0.080 4.559 4.640 -0.000 0.000 0.204 116 D C 1.943 178.144 176.300 -0.164 0.000 0.976 116 D CA 1.243 55.212 54.000 -0.052 0.000 0.853 116 D CB -0.416 40.429 40.800 0.075 0.000 0.939 116 D HN 0.609 nan 8.370 nan 0.000 0.481 117 A N -0.212 122.487 122.820 -0.201 0.000 2.178 117 A HA -0.045 4.275 4.320 -0.000 0.000 0.211 117 A C 0.596 177.749 177.584 -0.718 0.000 1.157 117 A CA 0.431 52.231 52.037 -0.396 0.000 0.780 117 A CB -0.061 18.710 19.000 -0.381 0.000 0.828 117 A HN 0.247 nan 8.150 nan 0.000 0.476 118 H N 0.413 119.195 119.070 -0.481 0.000 2.336 118 H HA 0.206 4.762 4.556 -0.000 0.000 0.230 118 H C -2.824 172.307 175.328 -0.329 0.000 1.426 118 H CA -1.848 53.907 56.048 -0.487 0.000 1.359 118 H CB 0.101 29.315 29.762 -0.912 0.000 1.555 118 H HN 0.302 nan 8.280 nan 0.000 0.512 119 P HA -0.017 nan 4.420 nan 0.000 0.265 119 P C 1.152 178.349 177.300 -0.171 0.000 1.193 119 P CA 0.999 63.966 63.100 -0.222 0.000 0.765 119 P CB 0.800 32.397 31.700 -0.173 0.000 0.823 120 G N 2.066 110.730 108.800 -0.227 0.000 2.143 120 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 120 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 120 G C 0.204 175.008 174.900 -0.160 0.000 0.991 120 G CA 0.494 45.481 45.100 -0.187 0.000 0.689 120 G HN 1.015 nan 8.290 nan 0.000 0.522 121 H N -0.266 118.752 119.070 -0.088 0.000 2.836 121 H HA 0.507 5.063 4.556 -0.000 0.000 0.368 121 H C 1.110 176.453 175.328 0.025 0.000 1.164 121 H CA 0.039 56.068 56.048 -0.031 0.000 1.425 121 H CB 0.460 30.181 29.762 -0.067 0.000 1.414 121 H HN 0.714 nan 8.280 nan 0.000 0.614 122 R N 1.783 122.439 120.500 0.259 0.000 2.698 122 R HA 0.115 4.455 4.340 -0.000 0.000 0.266 122 R C -2.426 174.029 176.300 0.259 0.000 1.026 122 R CA -1.380 54.837 56.100 0.195 0.000 1.102 122 R CB -0.516 29.893 30.300 0.182 0.000 0.978 122 R HN 0.530 nan 8.270 nan 0.000 0.436 123 P HA 0.088 nan 4.420 nan 0.000 0.271 123 P C -0.543 176.891 177.300 0.224 0.000 1.216 123 P CA 0.203 63.381 63.100 0.130 0.000 0.771 123 P CB 0.650 32.383 31.700 0.055 0.000 0.864 124 I N 3.090 123.785 120.570 0.207 0.000 2.466 124 I HA 0.248 4.417 4.170 -0.000 0.000 0.289 124 I C -0.111 176.128 176.117 0.205 0.000 1.026 124 I CA -1.175 60.258 61.300 0.222 0.000 1.078 124 I CB 2.098 40.229 38.000 0.218 0.000 1.249 124 I HN 0.159 nan 8.210 nan 0.000 0.429 125 L N 7.724 129.030 121.223 0.139 0.000 2.264 125 L HA 0.418 4.757 4.340 -0.000 0.000 0.289 125 L C -0.932 175.878 176.870 -0.099 0.000 1.044 125 L CA -0.239 54.608 54.840 0.011 0.000 0.807 125 L CB 0.715 42.717 42.059 -0.096 0.000 1.192 125 L HN 0.351 nan 8.230 nan 0.000 0.425 126 L N 5.681 126.776 121.223 -0.213 0.000 2.261 126 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 126 L C 0.217 177.050 176.870 -0.061 0.000 1.059 126 L CA 0.022 54.753 54.840 -0.182 0.000 0.816 126 L CB 0.562 42.387 42.059 -0.390 0.000 1.191 126 L HN 0.678 nan 8.230 nan 0.000 0.431 127 K N 4.728 125.101 120.400 -0.045 0.000 2.248 127 K HA 0.398 4.718 4.320 -0.000 0.000 0.281 127 K C -0.782 175.799 176.600 -0.031 0.000 1.054 127 K CA -0.558 55.707 56.287 -0.036 0.000 0.903 127 K CB 0.830 33.287 32.500 -0.072 0.000 1.077 127 K HN 0.365 nan 8.250 nan 0.000 0.474 128 I N 4.266 124.809 120.570 -0.045 0.000 2.355 128 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 128 I C -0.042 175.929 176.117 -0.243 0.000 0.999 128 I CA -0.469 60.742 61.300 -0.148 0.000 1.163 128 I CB 1.231 39.143 38.000 -0.147 0.000 1.316 128 I HN 0.773 nan 8.210 nan 0.000 0.454 129 E N 7.116 127.149 120.200 -0.278 0.000 2.130 129 E HA 0.248 4.598 4.350 -0.000 0.000 0.284 129 E C -0.669 175.653 176.600 -0.464 0.000 1.018 129 E CA -0.722 55.469 56.400 -0.349 0.000 0.817 129 E CB 0.856 30.376 29.700 -0.300 0.000 1.078 129 E HN 0.331 nan 8.360 nan 0.000 0.396 130 M N 5.439 124.728 119.600 -0.518 0.000 2.775 130 M HA 0.077 4.556 4.480 -0.000 0.000 0.313 130 M C 0.768 176.703 176.300 -0.609 0.000 1.429 130 M CA -0.098 54.839 55.300 -0.605 0.000 1.494 130 M CB 0.301 32.458 32.600 -0.740 0.000 1.274 130 M HN 0.439 nan 8.290 nan 0.000 0.491 131 K N 1.958 121.890 120.400 -0.781 0.000 2.059 131 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 131 K C 0.755 176.908 176.600 -0.745 0.000 1.050 131 K CA 1.693 57.402 56.287 -0.964 0.000 0.927 131 K CB -0.142 31.198 32.500 -1.934 0.000 0.714 131 K HN 0.671 nan 8.250 nan 0.000 0.447 132 D N -1.315 118.717 120.400 -0.613 0.000 2.538 132 D HA 0.242 4.882 4.640 -0.000 0.000 0.231 132 D C 0.782 176.943 176.300 -0.231 0.000 1.229 132 D CA 0.204 54.016 54.000 -0.312 0.000 0.828 132 D CB -0.083 40.667 40.800 -0.083 0.000 1.035 132 D HN 0.202 nan 8.370 nan 0.000 0.495 133 G N -0.064 108.538 108.800 -0.330 0.000 2.698 133 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.233 133 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.233 133 G C -0.508 174.230 174.900 -0.270 0.000 1.352 133 G CA -0.488 44.445 45.100 -0.279 0.000 0.879 133 G HN 0.167 nan 8.290 nan 0.000 0.567 134 F N 0.357 120.301 119.950 -0.010 0.000 2.362 134 F HA 0.627 5.154 4.527 -0.000 0.000 0.311 134 F C 1.085 176.899 175.800 0.024 0.000 1.161 134 F CA 0.028 58.053 58.000 0.040 0.000 1.085 134 F CB 1.338 40.359 39.000 0.036 0.000 1.311 134 F HN 0.501 nan 8.300 nan 0.000 0.524 135 N N 0.114 118.976 118.700 0.269 0.000 2.711 135 N HA 0.303 5.042 4.740 -0.000 0.000 0.263 135 N C 0.225 175.771 175.510 0.060 0.000 1.667 135 N CA 0.119 53.225 53.050 0.094 0.000 0.785 135 N CB 0.607 39.092 38.487 -0.003 0.000 1.231 135 N HN 0.576 nan 8.380 nan 0.000 0.503 136 A N 1.596 124.456 122.820 0.066 0.000 1.908 136 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 136 A C 1.955 179.533 177.584 -0.011 0.000 1.181 136 A CA 1.212 53.255 52.037 0.010 0.000 0.627 136 A CB -0.167 18.821 19.000 -0.020 0.000 0.818 136 A HN 0.380 nan 8.150 nan 0.000 0.445 137 K N -0.603 119.792 120.400 -0.009 0.000 2.209 137 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 137 K C 1.646 178.225 176.600 -0.035 0.000 1.048 137 K CA 1.228 57.503 56.287 -0.021 0.000 0.940 137 K CB -0.707 31.782 32.500 -0.018 0.000 0.729 137 K HN 0.473 nan 8.250 nan 0.000 0.451 138 G N -0.230 108.542 108.800 -0.047 0.000 3.371 138 G HA2 0.276 4.236 3.960 -0.000 0.000 0.248 138 G HA3 0.276 4.236 3.960 -0.000 0.000 0.248 138 G C 0.737 175.575 174.900 -0.103 0.000 1.161 138 G CA 0.252 45.307 45.100 -0.075 0.000 0.796 138 G HN 0.321 nan 8.290 nan 0.000 0.539 139 G N 0.292 109.046 108.800 -0.077 0.000 2.143 139 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 139 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 139 G C 0.521 175.349 174.900 -0.120 0.000 0.991 139 G CA -0.039 45.015 45.100 -0.078 0.000 0.689 139 G HN 0.556 nan 8.290 nan 0.000 0.522 140 R N 0.118 120.544 120.500 -0.124 0.000 2.782 140 R HA 0.451 4.791 4.340 -0.000 0.000 0.293 140 R C 0.929 177.426 176.300 0.328 0.000 1.333 140 R CA 0.122 56.138 56.100 -0.141 0.000 1.479 140 R CB 0.781 30.632 30.300 -0.749 0.000 1.306 140 R HN 0.331 nan 8.270 nan 0.000 0.654 141 G N 0.611 109.548 108.800 0.229 0.000 2.642 141 G HA2 0.274 4.234 3.960 -0.000 0.000 0.291 141 G HA3 0.274 4.234 3.960 -0.000 0.000 0.291 141 G C -1.913 172.876 174.900 -0.185 0.000 1.345 141 G CA -1.335 43.778 45.100 0.022 0.000 1.043 141 G HN -0.120 nan 8.290 nan 0.000 0.528 142 P HA -0.132 nan 4.420 nan 0.000 0.216 142 P C 2.055 179.069 177.300 -0.476 0.000 1.153 142 P CA 2.357 64.942 63.100 -0.860 0.000 0.858 142 P CB 0.137 31.035 31.700 -1.338 0.000 0.789 143 A N -0.403 122.152 122.820 -0.442 0.000 1.898 143 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 143 A C 2.077 179.685 177.584 0.040 0.000 1.181 143 A CA 1.765 53.715 52.037 -0.144 0.000 0.620 143 A CB -1.162 17.795 19.000 -0.072 0.000 0.819 143 A HN 0.127 nan 8.150 nan 0.000 0.442 144 E N -1.106 119.172 120.200 0.130 0.000 2.152 144 E HA -0.049 4.300 4.350 -0.000 0.000 0.192 144 E C 1.559 178.399 176.600 0.399 0.000 0.983 144 E CA 0.935 57.499 56.400 0.273 0.000 0.818 144 E CB -0.379 29.513 29.700 0.319 0.000 0.758 144 E HN 0.673 nan 8.360 nan 0.000 0.467 145 F N 1.886 121.977 119.950 0.235 0.000 2.069 145 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 145 F C 1.577 177.318 175.800 -0.097 0.000 1.113 145 F CA 1.697 59.643 58.000 -0.090 0.000 1.214 145 F CB -0.082 38.912 39.000 -0.011 0.000 0.978 145 F HN -0.077 nan 8.300 nan 0.000 0.474 146 D N 0.548 121.019 120.400 0.119 0.000 2.104 146 D HA -0.193 4.446 4.640 -0.000 0.000 0.194 146 D C 2.378 178.622 176.300 -0.094 0.000 0.994 146 D CA 1.601 55.600 54.000 -0.001 0.000 0.830 146 D CB -0.788 40.093 40.800 0.134 0.000 0.959 146 D HN 0.402 nan 8.370 nan 0.000 0.452 147 A N 0.618 123.423 122.820 -0.024 0.000 1.902 147 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 147 A C 2.159 179.697 177.584 -0.076 0.000 1.181 147 A CA 1.102 53.123 52.037 -0.027 0.000 0.623 147 A CB -0.676 18.336 19.000 0.021 0.000 0.818 147 A HN 0.258 nan 8.150 nan 0.000 0.443 148 L N -0.083 121.076 121.223 -0.106 0.000 2.027 148 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 148 L C 2.208 178.895 176.870 -0.306 0.000 1.074 148 L CA 1.722 56.460 54.840 -0.170 0.000 0.745 148 L CB -0.442 41.524 42.059 -0.154 0.000 0.898 148 L HN 0.426 nan 8.230 nan 0.000 0.433 149 I N -0.797 119.505 120.570 -0.448 0.000 2.226 149 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 149 I C 2.637 178.608 176.117 -0.245 0.000 1.100 149 I CA 1.082 62.097 61.300 -0.474 0.000 1.374 149 I CB -0.339 37.223 38.000 -0.730 0.000 1.057 149 I HN 0.258 nan 8.210 nan 0.000 0.413 150 R N 0.199 120.594 120.500 -0.174 0.000 2.091 150 R HA -0.221 4.118 4.340 -0.000 0.000 0.238 150 R C 2.340 178.599 176.300 -0.070 0.000 1.136 150 R CA 1.360 57.408 56.100 -0.087 0.000 0.959 150 R CB -0.469 29.796 30.300 -0.059 0.000 0.856 150 R HN 0.438 nan 8.270 nan 0.000 0.437 151 Q N 0.972 120.722 119.800 -0.084 0.000 2.084 151 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 151 Q C 1.634 177.596 176.000 -0.063 0.000 0.978 151 Q CA 1.519 57.285 55.803 -0.061 0.000 0.844 151 Q CB 0.191 28.893 28.738 -0.060 0.000 0.898 151 Q HN 0.146 nan 8.270 nan 0.000 0.426 152 K N -0.135 120.201 120.400 -0.107 0.000 2.137 152 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 152 K C 2.094 178.667 176.600 -0.046 0.000 1.052 152 K CA 0.667 56.896 56.287 -0.098 0.000 0.961 152 K CB 0.215 32.604 32.500 -0.185 0.000 0.741 152 K HN 0.267 nan 8.250 nan 0.000 0.452 153 L N -1.126 120.073 121.223 -0.041 0.000 2.717 153 L HA 0.157 4.497 4.340 -0.000 0.000 0.239 153 L C 1.412 178.305 176.870 0.040 0.000 1.086 153 L CA 0.296 55.150 54.840 0.023 0.000 0.897 153 L CB -0.027 42.076 42.059 0.073 0.000 1.214 153 L HN 0.255 nan 8.230 nan 0.000 0.508 154 G N 2.417 111.228 108.800 0.019 0.000 2.685 154 G HA2 -0.486 3.473 3.960 -0.000 0.000 0.329 154 G HA3 -0.486 3.473 3.960 -0.000 0.000 0.329 154 G C 0.671 175.605 174.900 0.056 0.000 1.271 154 G CA 0.946 46.063 45.100 0.030 0.000 1.003 154 G HN 0.540 nan 8.290 nan 0.000 0.549 155 D N 1.448 121.886 120.400 0.063 0.000 2.378 155 D HA 0.350 4.990 4.640 -0.000 0.000 0.222 155 D C 2.148 178.507 176.300 0.097 0.000 0.980 155 D CA 1.787 55.834 54.000 0.079 0.000 0.907 155 D CB -0.692 40.155 40.800 0.078 0.000 0.899 155 D HN 0.984 nan 8.370 nan 0.000 0.527 156 A N 0.187 123.050 122.820 0.072 0.000 2.167 156 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 156 A C 0.961 178.663 177.584 0.196 0.000 1.151 156 A CA -0.028 52.032 52.037 0.038 0.000 0.735 156 A CB -0.028 18.828 19.000 -0.241 0.000 0.802 156 A HN 0.157 nan 8.150 nan 0.000 0.467 157 V N -0.379 119.677 119.914 0.238 0.000 2.509 157 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 157 V C -0.477 175.806 176.094 0.316 0.000 1.047 157 V CA -0.429 62.071 62.300 0.333 0.000 0.952 157 V CB 0.852 32.857 31.823 0.303 0.000 0.988 157 V HN 0.396 nan 8.190 nan 0.000 0.469 158 Y N 3.796 124.250 120.300 0.257 0.000 2.369 158 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 158 Y C 0.485 176.623 175.900 0.397 0.000 0.961 158 Y CA -0.154 58.105 58.100 0.264 0.000 1.186 158 Y CB 1.032 39.623 38.460 0.219 0.000 1.139 158 Y HN 0.744 nan 8.280 nan 0.000 0.494 159 G N 5.235 114.029 108.800 -0.011 0.000 3.013 159 G HA2 0.371 4.330 3.960 -0.000 0.000 0.278 159 G HA3 0.371 4.330 3.960 -0.000 0.000 0.278 159 G C -2.284 172.452 174.900 -0.272 0.000 1.353 159 G CA -1.940 43.128 45.100 -0.053 0.000 1.043 159 G HN 0.355 nan 8.290 nan 0.000 0.523 160 P HA -0.063 nan 4.420 nan 0.000 0.216 160 P C 2.001 179.247 177.300 -0.090 0.000 1.150 160 P CA 1.787 64.673 63.100 -0.356 0.000 0.837 160 P CB 0.119 31.618 31.700 -0.335 0.000 0.786 161 G N -0.233 108.490 108.800 -0.127 0.000 2.422 161 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 161 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 161 G C 1.251 176.096 174.900 -0.092 0.000 1.146 161 G CA 0.828 45.882 45.100 -0.077 0.000 0.769 161 G HN 0.201 nan 8.290 nan 0.000 0.547 162 D N 0.230 120.500 120.400 -0.217 0.000 2.097 162 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 162 D C 2.427 178.598 176.300 -0.215 0.000 0.984 162 D CA 0.714 54.521 54.000 -0.321 0.000 0.826 162 D CB -0.225 40.103 40.800 -0.787 0.000 0.973 162 D HN 0.259 nan 8.370 nan 0.000 0.460 163 L N 1.014 122.119 121.223 -0.197 0.000 2.056 163 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 163 L C 2.205 179.097 176.870 0.037 0.000 1.078 163 L CA 1.681 56.542 54.840 0.035 0.000 0.749 163 L CB -0.726 41.388 42.059 0.092 0.000 0.901 163 L HN -0.088 nan 8.230 nan 0.000 0.433 164 T N -0.397 114.194 114.554 0.061 0.000 2.904 164 T HA 0.166 4.516 4.350 -0.000 0.000 0.267 164 T C 1.275 176.071 174.700 0.161 0.000 1.059 164 T CA 0.896 63.061 62.100 0.108 0.000 1.137 164 T CB -0.714 68.252 68.868 0.163 0.000 0.879 164 T HN 0.732 nan 8.240 nan 0.000 0.467 165 G N 0.970 109.829 108.800 0.099 0.000 2.651 165 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.315 165 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.315 165 G C 1.026 175.956 174.900 0.050 0.000 1.258 165 G CA 0.279 45.425 45.100 0.076 0.000 1.002 165 G HN 0.694 nan 8.290 nan 0.000 0.551 166 G N -0.200 108.589 108.800 -0.018 0.000 3.042 166 G HA2 0.368 4.327 3.960 -0.000 0.000 0.212 166 G HA3 0.368 4.327 3.960 -0.000 0.000 0.212 166 G C 0.651 175.491 174.900 -0.099 0.000 1.166 166 G CA 0.656 45.713 45.100 -0.071 0.000 0.767 166 G HN 0.798 nan 8.290 nan 0.000 0.546 167 H N -0.407 118.668 119.070 0.008 0.000 2.745 167 H HA 0.259 4.814 4.556 -0.000 0.000 0.373 167 H C 1.551 176.880 175.328 0.003 0.000 1.226 167 H CA 0.406 56.451 56.048 -0.006 0.000 1.435 167 H CB 1.411 31.157 29.762 -0.026 0.000 1.461 167 H HN 0.106 nan 8.280 nan 0.000 0.616 168 A N 1.809 124.701 122.820 0.120 0.000 1.929 168 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 168 A C 1.087 178.676 177.584 0.008 0.000 1.176 168 A CA 1.681 53.759 52.037 0.068 0.000 0.628 168 A CB -0.114 18.909 19.000 0.039 0.000 0.816 168 A HN 0.766 nan 8.150 nan 0.000 0.444 169 T N -6.515 107.936 114.554 -0.171 0.000 2.843 169 T HA 0.630 4.980 4.350 -0.000 0.000 0.302 169 T C 0.774 175.165 174.700 -0.516 0.000 1.232 169 T CA 0.015 61.692 62.100 -0.704 0.000 1.009 169 T CB 1.326 69.671 68.868 -0.873 0.000 1.254 169 T HN 0.612 nan 8.240 nan 0.000 0.504 170 A N 0.594 122.996 122.820 -0.697 0.000 1.933 170 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 170 A C 1.873 179.360 177.584 -0.163 0.000 1.175 170 A CA 2.334 54.253 52.037 -0.196 0.000 0.628 170 A CB -1.352 17.692 19.000 0.074 0.000 0.814 170 A HN 1.014 nan 8.150 nan 0.000 0.444 171 D N -0.647 119.623 120.400 -0.217 0.000 2.097 171 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 171 D C 1.965 178.221 176.300 -0.072 0.000 0.989 171 D CA 1.607 55.581 54.000 -0.044 0.000 0.827 171 D CB -0.179 40.600 40.800 -0.036 0.000 0.966 171 D HN 0.621 nan 8.370 nan 0.000 0.456 172 E N -0.396 119.708 120.200 -0.160 0.000 2.058 172 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 172 E C 2.000 178.392 176.600 -0.347 0.000 0.997 172 E CA 1.142 57.442 56.400 -0.166 0.000 0.801 172 E CB -0.226 29.413 29.700 -0.101 0.000 0.746 172 E HN 0.331 nan 8.360 nan 0.000 0.450 173 A N 0.763 123.304 122.820 -0.464 0.000 1.877 173 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 173 A C 2.418 179.771 177.584 -0.385 0.000 1.186 173 A CA 1.540 53.150 52.037 -0.713 0.000 0.620 173 A CB -0.879 17.909 19.000 -0.355 0.000 0.822 173 A HN 0.295 nan 8.150 nan 0.000 0.443 174 V N -0.118 119.659 119.914 -0.227 0.000 2.453 174 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 174 V C 2.600 178.685 176.094 -0.014 0.000 1.048 174 V CA 2.128 64.331 62.300 -0.162 0.000 1.049 174 V CB -0.624 31.149 31.823 -0.083 0.000 0.672 174 V HN 0.587 nan 8.190 nan 0.000 0.457 175 R N -0.170 120.311 120.500 -0.032 0.000 2.081 175 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 175 R C 2.319 178.621 176.300 0.004 0.000 1.131 175 R CA 1.500 57.569 56.100 -0.051 0.000 0.960 175 R CB -0.503 29.733 30.300 -0.106 0.000 0.856 175 R HN 0.582 nan 8.270 nan 0.000 0.436 176 A N -0.166 122.612 122.820 -0.070 0.000 1.898 176 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 176 A C 1.995 179.569 177.584 -0.016 0.000 1.183 176 A CA 1.583 53.593 52.037 -0.045 0.000 0.622 176 A CB -0.210 18.742 19.000 -0.080 0.000 0.824 176 A HN 0.457 nan 8.150 nan 0.000 0.444 177 G N -2.590 106.171 108.800 -0.065 0.000 3.146 177 G HA2 0.474 4.434 3.960 -0.000 0.000 0.238 177 G HA3 0.474 4.434 3.960 -0.000 0.000 0.238 177 G C 0.919 175.745 174.900 -0.123 0.000 1.022 177 G CA 0.676 45.741 45.100 -0.058 0.000 0.880 177 G HN 1.564 nan 8.290 nan 0.000 0.533 178 G N -0.583 108.114 108.800 -0.172 0.000 2.645 178 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.246 178 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.246 178 G C -0.260 174.540 174.900 -0.166 0.000 1.322 178 G CA -0.117 44.834 45.100 -0.248 0.000 0.898 178 G HN 0.384 nan 8.290 nan 0.000 0.573 179 W N 0.456 121.736 121.300 -0.034 0.000 2.436 179 W HA 0.604 5.264 4.660 -0.000 0.000 0.347 179 W C -1.574 174.939 176.519 -0.010 0.000 1.136 179 W CA -1.406 55.962 57.345 0.039 0.000 1.286 179 W CB 0.339 29.859 29.460 0.101 0.000 1.253 179 W HN 0.538 nan 8.180 nan 0.000 0.617 180 P HA 0.051 nan 4.420 nan 0.000 0.271 180 P C -0.162 177.183 177.300 0.075 0.000 1.233 180 P CA -0.316 62.829 63.100 0.075 0.000 0.789 180 P CB 0.440 32.112 31.700 -0.046 0.000 0.951 181 S N 1.167 116.890 115.700 0.038 0.000 2.566 181 S HA 0.055 4.525 4.470 -0.000 0.000 0.280 181 S C 1.231 175.845 174.600 0.023 0.000 1.343 181 S CA -0.187 58.033 58.200 0.032 0.000 1.036 181 S CB 0.378 63.588 63.200 0.016 0.000 0.866 181 S HN 0.304 nan 8.310 nan 0.000 0.526 182 R N 1.822 122.346 120.500 0.040 0.000 2.105 182 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 182 R C 2.636 178.941 176.300 0.008 0.000 1.135 182 R CA 1.437 57.567 56.100 0.049 0.000 0.967 182 R CB -1.092 29.239 30.300 0.052 0.000 0.861 182 R HN 0.851 nan 8.270 nan 0.000 0.442 183 A N 1.553 124.373 122.820 0.001 0.000 1.908 183 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 183 A C 1.650 179.218 177.584 -0.026 0.000 1.181 183 A CA 1.739 53.770 52.037 -0.011 0.000 0.627 183 A CB -0.372 18.625 19.000 -0.006 0.000 0.818 183 A HN 0.197 nan 8.150 nan 0.000 0.445 184 D N -0.378 120.006 120.400 -0.026 0.000 2.264 184 D HA -0.042 4.597 4.640 -0.000 0.000 0.208 184 D C 1.393 177.652 176.300 -0.068 0.000 0.966 184 D CA 0.808 54.787 54.000 -0.034 0.000 0.864 184 D CB -0.063 40.725 40.800 -0.020 0.000 0.933 184 D HN 0.440 nan 8.370 nan 0.000 0.499 185 L N 0.748 121.910 121.223 -0.102 0.000 2.611 185 L HA 0.178 4.518 4.340 -0.000 0.000 0.229 185 L C 0.884 177.676 176.870 -0.129 0.000 1.137 185 L CA -0.458 54.286 54.840 -0.160 0.000 0.901 185 L CB 0.018 41.920 42.059 -0.261 0.000 1.098 185 L HN -0.172 nan 8.230 nan 0.000 0.456 186 A N 0.142 122.897 122.820 -0.108 0.000 2.540 186 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 186 A C 1.486 178.912 177.584 -0.262 0.000 1.061 186 A CA 0.691 52.635 52.037 -0.155 0.000 0.758 186 A CB -0.262 18.671 19.000 -0.112 0.000 0.991 186 A HN 0.596 nan 8.150 nan 0.000 0.502 187 G N 1.296 109.749 108.800 -0.579 0.000 2.153 187 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 187 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 187 G C 0.089 174.759 174.900 -0.384 0.000 0.994 187 G CA 0.681 45.293 45.100 -0.813 0.000 0.698 187 G HN 0.748 nan 8.290 nan 0.000 0.521 188 K N -0.629 119.596 120.400 -0.292 0.000 2.259 188 K HA 0.747 5.066 4.320 -0.000 0.000 0.249 188 K C -0.606 175.911 176.600 -0.138 0.000 0.942 188 K CA -0.770 55.454 56.287 -0.105 0.000 0.816 188 K CB 1.424 33.917 32.500 -0.012 0.000 1.155 188 K HN 0.031 nan 8.250 nan 0.000 0.428 189 F N 1.323 121.395 119.950 0.204 0.000 2.480 189 F HA 0.472 4.999 4.527 -0.001 0.000 0.329 189 F C -0.021 175.843 175.800 0.105 0.000 1.091 189 F CA -0.917 57.141 58.000 0.096 0.000 0.972 189 F CB 1.024 40.035 39.000 0.019 0.000 1.150 189 F HN 0.130 nan 8.300 nan 0.000 0.467 190 L N 2.196 123.542 121.223 0.205 0.000 2.323 190 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 190 L C -1.180 175.706 176.870 0.027 0.000 1.012 190 L CA -0.531 54.482 54.840 0.289 0.000 0.820 190 L CB 1.683 43.921 42.059 0.298 0.000 1.334 190 L HN 0.365 nan 8.230 nan 0.000 0.427 191 F N -0.047 120.126 119.950 0.371 0.000 2.540 191 F HA 0.517 5.044 4.527 -0.000 0.000 0.317 191 F C -0.016 175.961 175.800 0.295 0.000 1.104 191 F CA -0.567 57.595 58.000 0.269 0.000 0.913 191 F CB 1.973 41.112 39.000 0.232 0.000 1.170 191 F HN 0.399 nan 8.300 nan 0.000 0.450 192 E N 4.106 124.493 120.200 0.312 0.000 2.199 192 E HA 0.599 4.948 4.350 -0.000 0.000 0.269 192 E C -1.822 174.832 176.600 0.090 0.000 0.899 192 E CA -0.615 55.913 56.400 0.213 0.000 0.772 192 E CB 1.633 31.395 29.700 0.103 0.000 1.155 192 E HN 0.662 nan 8.360 nan 0.000 0.408 193 L N 5.922 127.154 121.223 0.015 0.000 2.322 193 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 193 L C -0.167 176.659 176.870 -0.072 0.000 1.014 193 L CA -0.792 53.971 54.840 -0.129 0.000 0.815 193 L CB 1.427 43.309 42.059 -0.295 0.000 1.247 193 L HN 0.551 nan 8.230 nan 0.000 0.421 194 I N 0.603 121.076 120.570 -0.162 0.000 2.785 194 I HA 0.715 4.884 4.170 -0.000 0.000 0.302 194 I C -2.676 173.294 176.117 -0.245 0.000 1.069 194 I CA -2.764 58.432 61.300 -0.173 0.000 1.045 194 I CB 2.072 39.854 38.000 -0.364 0.000 1.236 194 I HN 0.250 nan 8.210 nan 0.000 0.429 195 P HA 0.257 nan 4.420 nan 0.000 0.272 195 P C -0.209 176.869 177.300 -0.371 0.000 1.230 195 P CA -0.039 62.913 63.100 -0.247 0.000 0.788 195 P CB 0.673 32.286 31.700 -0.145 0.000 0.949 196 G N -0.703 107.829 108.800 -0.447 0.000 2.491 196 G HA2 0.403 4.362 3.960 -0.000 0.000 0.327 196 G HA3 0.403 4.362 3.960 -0.000 0.000 0.327 196 G C 0.991 175.651 174.900 -0.400 0.000 1.189 196 G CA -0.293 44.543 45.100 -0.440 0.000 0.956 196 G HN 0.482 nan 8.290 nan 0.000 0.491 197 T N -1.966 112.399 114.554 -0.316 0.000 2.833 197 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 197 T C 2.148 176.720 174.700 -0.214 0.000 1.054 197 T CA 1.616 63.584 62.100 -0.219 0.000 1.135 197 T CB -0.236 68.548 68.868 -0.140 0.000 0.869 197 T HN 0.119 nan 8.240 nan 0.000 0.466 198 V N 2.945 122.704 119.914 -0.259 0.000 2.379 198 V HA -0.108 4.011 4.120 -0.000 0.000 0.245 198 V C 2.822 178.811 176.094 -0.175 0.000 1.044 198 V CA 1.909 64.111 62.300 -0.164 0.000 1.036 198 V CB -0.762 30.982 31.823 -0.133 0.000 0.664 198 V HN 0.767 nan 8.190 nan 0.000 0.453 199 E N 0.542 120.559 120.200 -0.306 0.000 2.274 199 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 199 E C 1.753 178.078 176.600 -0.459 0.000 0.996 199 E CA 1.165 57.362 56.400 -0.338 0.000 0.840 199 E CB -0.305 29.136 29.700 -0.433 0.000 0.772 199 E HN 0.677 nan 8.360 nan 0.000 0.491 200 E N 0.921 120.797 120.200 -0.541 0.000 2.338 200 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 200 E C 1.184 177.782 176.600 -0.004 0.000 1.007 200 E CA 0.738 56.909 56.400 -0.382 0.000 0.849 200 E CB 0.120 29.629 29.700 -0.318 0.000 0.774 200 E HN 0.246 nan 8.360 nan 0.000 0.506 201 K N 0.583 120.974 120.400 -0.016 0.000 2.373 201 K HA 0.072 4.391 4.320 -0.000 0.000 0.202 201 K C 0.130 176.792 176.600 0.102 0.000 1.025 201 K CA -0.282 56.037 56.287 0.054 0.000 1.115 201 K CB 0.304 32.821 32.500 0.028 0.000 0.858 201 K HN -0.085 nan 8.250 nan 0.000 0.525 202 N N 2.484 121.268 118.700 0.140 0.000 2.442 202 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 202 N C -1.493 174.161 175.510 0.241 0.000 1.138 202 N CA -1.726 51.448 53.050 0.206 0.000 0.956 202 N CB 1.121 39.744 38.487 0.226 0.000 1.067 202 N HN -0.062 nan 8.380 nan 0.000 0.474 203 P HA -0.027 nan 4.420 nan 0.000 0.223 203 P C 0.055 177.370 177.300 0.026 0.000 1.151 203 P CA 0.787 63.944 63.100 0.095 0.000 0.787 203 P CB 0.156 31.871 31.700 0.025 0.000 0.788 204 F N 1.898 121.898 119.950 0.082 0.000 2.368 204 F HA 0.115 4.641 4.527 -0.001 0.000 0.308 204 F C 1.602 177.459 175.800 0.095 0.000 1.198 204 F CA -0.535 57.510 58.000 0.075 0.000 1.130 204 F CB 0.321 39.362 39.000 0.069 0.000 1.300 204 F HN -0.170 nan 8.300 nan 0.000 0.537 205 D N -0.215 120.344 120.400 0.265 0.000 2.587 205 D HA 0.024 4.664 4.640 -0.000 0.000 0.233 205 D C -0.026 176.376 176.300 0.169 0.000 1.213 205 D CA -0.428 53.667 54.000 0.158 0.000 0.827 205 D CB -0.406 40.441 40.800 0.078 0.000 1.006 205 D HN 0.325 nan 8.370 nan 0.000 0.490 206 K N 1.148 121.687 120.400 0.232 0.000 2.489 206 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 206 K C 0.229 176.980 176.600 0.251 0.000 1.000 206 K CA -0.447 55.964 56.287 0.206 0.000 1.012 206 K CB 0.570 33.185 32.500 0.191 0.000 0.903 206 K HN 0.179 nan 8.250 nan 0.000 0.485 207 L N 4.526 125.867 121.223 0.198 0.000 2.525 207 L HA -0.059 4.281 4.340 -0.000 0.000 0.278 207 L C 0.370 177.477 176.870 0.395 0.000 1.218 207 L CA -0.188 54.782 54.840 0.217 0.000 0.878 207 L CB 0.042 42.198 42.059 0.161 0.000 1.127 207 L HN 0.589 nan 8.230 nan 0.000 0.492 208 W N 2.151 123.528 121.300 0.127 0.000 2.183 208 W HA 0.175 4.834 4.660 -0.001 0.000 0.348 208 W C 1.796 178.413 176.519 0.162 0.000 1.257 208 W CA -1.024 56.395 57.345 0.123 0.000 1.324 208 W CB -0.226 29.311 29.460 0.129 0.000 1.144 208 W HN 0.543 nan 8.180 nan 0.000 0.622 209 T N 1.317 116.064 114.554 0.322 0.000 2.685 209 T HA -0.295 4.054 4.350 -0.000 0.000 0.268 209 T C 1.268 176.187 174.700 0.365 0.000 1.034 209 T CA 2.313 64.573 62.100 0.266 0.000 1.149 209 T CB -0.295 68.545 68.868 -0.048 0.000 0.860 209 T HN 0.532 nan 8.240 nan 0.000 0.449 210 D N 1.214 121.851 120.400 0.394 0.000 2.084 210 D HA -0.066 4.573 4.640 -0.000 0.000 0.196 210 D C 2.131 178.684 176.300 0.421 0.000 0.985 210 D CA 0.877 55.161 54.000 0.474 0.000 0.826 210 D CB -1.088 40.049 40.800 0.563 0.000 0.978 210 D HN 0.328 nan 8.370 nan 0.000 0.456 211 V N 0.854 120.973 119.914 0.343 0.000 2.407 211 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 211 V C 2.665 178.843 176.094 0.139 0.000 1.055 211 V CA 2.069 64.486 62.300 0.195 0.000 1.049 211 V CB -0.713 31.218 31.823 0.179 0.000 0.662 211 V HN 0.279 nan 8.190 nan 0.000 0.455 212 E N -0.804 119.511 120.200 0.192 0.000 2.047 212 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 212 E C 2.179 178.792 176.600 0.021 0.000 0.987 212 E CA 1.657 58.121 56.400 0.108 0.000 0.799 212 E CB -0.234 29.573 29.700 0.178 0.000 0.752 212 E HN 0.689 nan 8.360 nan 0.000 0.449 213 Y N 0.219 120.519 120.300 0.001 0.000 2.263 213 Y HA -0.030 4.519 4.550 -0.000 0.000 0.292 213 Y C 2.034 177.861 175.900 -0.122 0.000 1.130 213 Y CA 1.343 59.397 58.100 -0.077 0.000 1.179 213 Y CB -0.232 38.233 38.460 0.009 0.000 0.998 213 Y HN 0.155 nan 8.280 nan 0.000 0.532 214 A N -0.110 122.662 122.820 -0.079 0.000 1.902 214 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 214 A C 2.446 179.842 177.584 -0.313 0.000 1.181 214 A CA 1.718 53.566 52.037 -0.315 0.000 0.623 214 A CB -1.637 17.015 19.000 -0.580 0.000 0.818 214 A HN 0.554 nan 8.150 nan 0.000 0.443 215 G N -1.201 107.487 108.800 -0.188 0.000 2.422 215 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.218 215 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.218 215 G C 1.461 176.196 174.900 -0.276 0.000 1.146 215 G CA 1.455 46.448 45.100 -0.179 0.000 0.769 215 G HN 0.784 nan 8.290 nan 0.000 0.547 216 H N 0.621 119.427 119.070 -0.439 0.000 2.321 216 H HA 0.055 4.610 4.556 -0.001 0.000 0.300 216 H C 2.456 177.399 175.328 -0.642 0.000 1.087 216 H CA 1.505 57.230 56.048 -0.538 0.000 1.319 216 H CB -0.313 29.026 29.762 -0.704 0.000 1.379 216 H HN 0.271 nan 8.280 nan 0.000 0.501 217 L N 0.185 120.858 121.223 -0.917 0.000 2.046 217 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 217 L C 2.720 178.784 176.870 -1.343 0.000 1.077 217 L CA 1.841 55.993 54.840 -1.147 0.000 0.747 217 L CB -0.536 40.882 42.059 -1.068 0.000 0.896 217 L HN 0.325 nan 8.230 nan 0.000 0.432 218 K N 0.254 119.925 120.400 -1.216 0.000 2.032 218 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 218 K C 1.663 177.988 176.600 -0.458 0.000 1.048 218 K CA 2.006 57.812 56.287 -0.802 0.000 0.927 218 K CB -0.006 32.297 32.500 -0.329 0.000 0.712 218 K HN 0.246 nan 8.250 nan 0.000 0.441 219 D N 0.809 120.959 120.400 -0.417 0.000 2.117 219 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 219 D C 2.050 178.158 176.300 -0.320 0.000 0.982 219 D CA 0.912 54.739 54.000 -0.289 0.000 0.828 219 D CB -0.166 40.496 40.800 -0.229 0.000 0.967 219 D HN 0.236 nan 8.370 nan 0.000 0.464 220 L N 0.788 121.723 121.223 -0.479 0.000 2.012 220 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 220 L C 2.553 179.234 176.870 -0.315 0.000 1.073 220 L CA 1.274 55.858 54.840 -0.425 0.000 0.748 220 L CB -0.476 41.232 42.059 -0.585 0.000 0.891 220 L HN -0.009 nan 8.230 nan 0.000 0.431 221 A N -0.019 122.576 122.820 -0.375 0.000 1.902 221 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 221 A C 2.500 180.035 177.584 -0.082 0.000 1.181 221 A CA 1.765 53.691 52.037 -0.184 0.000 0.623 221 A CB -0.722 18.220 19.000 -0.097 0.000 0.818 221 A HN 0.424 nan 8.150 nan 0.000 0.443 222 A N -0.896 121.865 122.820 -0.098 0.000 2.019 222 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 222 A C 1.950 179.499 177.584 -0.059 0.000 1.164 222 A CA 1.596 53.603 52.037 -0.051 0.000 0.644 222 A CB -0.394 18.573 19.000 -0.054 0.000 0.805 222 A HN 0.673 nan 8.150 nan 0.000 0.449 223 Q N -1.661 118.084 119.800 -0.091 0.000 2.319 223 Q HA 0.321 4.661 4.340 -0.000 0.000 0.202 223 Q C 0.951 176.909 176.000 -0.071 0.000 0.896 223 Q CA 0.297 56.052 55.803 -0.079 0.000 0.942 223 Q CB 0.329 29.008 28.738 -0.098 0.000 1.083 223 Q HN 0.799 nan 8.270 nan 0.000 0.510 224 G N 1.839 110.597 108.800 -0.069 0.000 2.176 224 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 224 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 224 G C 0.359 175.216 174.900 -0.071 0.000 1.024 224 G CA 0.453 45.521 45.100 -0.055 0.000 0.755 224 G HN 0.311 nan 8.290 nan 0.000 0.507 225 K N -0.798 119.537 120.400 -0.109 0.000 2.537 225 K HA 0.378 4.698 4.320 -0.000 0.000 0.206 225 K C 1.801 178.304 176.600 -0.162 0.000 1.041 225 K CA -0.467 55.748 56.287 -0.121 0.000 1.090 225 K CB 0.397 32.821 32.500 -0.126 0.000 0.833 225 K HN 0.210 nan 8.250 nan 0.000 0.493 226 L N 1.315 122.440 121.223 -0.162 0.000 2.191 226 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 226 L C 2.060 178.843 176.870 -0.145 0.000 1.103 226 L CA 1.511 56.233 54.840 -0.197 0.000 0.769 226 L CB -0.309 41.669 42.059 -0.134 0.000 0.908 226 L HN 0.244 nan 8.230 nan 0.000 0.438 227 A N -0.560 122.201 122.820 -0.098 0.000 2.076 227 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 227 A C 2.106 179.647 177.584 -0.072 0.000 1.160 227 A CA 1.612 53.605 52.037 -0.073 0.000 0.653 227 A CB -0.607 18.363 19.000 -0.050 0.000 0.801 227 A HN 0.769 nan 8.150 nan 0.000 0.455 228 Q N 0.481 120.231 119.800 -0.083 0.000 2.403 228 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 228 Q C 0.680 176.653 176.000 -0.046 0.000 0.932 228 Q CA 0.527 56.295 55.803 -0.059 0.000 0.945 228 Q CB -0.395 28.312 28.738 -0.053 0.000 1.045 228 Q HN 0.593 nan 8.270 nan 0.000 0.511 229 S N 0.725 116.375 115.700 -0.082 0.000 2.593 229 S HA 0.196 4.666 4.470 -0.000 0.000 0.269 229 S C 0.771 175.376 174.600 0.008 0.000 1.334 229 S CA 0.185 58.367 58.200 -0.031 0.000 1.015 229 S CB 1.383 64.494 63.200 -0.149 0.000 0.912 229 S HN 0.389 nan 8.310 nan 0.000 0.541 230 T N -2.713 111.904 114.554 0.105 0.000 3.009 230 T HA 0.585 4.935 4.350 -0.000 0.000 0.267 230 T C 0.144 174.921 174.700 0.128 0.000 0.942 230 T CA 0.177 62.312 62.100 0.058 0.000 0.883 230 T CB 0.016 68.829 68.868 -0.092 0.000 1.192 230 T HN 1.192 nan 8.240 nan 0.000 0.524 231 A N 0.671 123.576 122.820 0.141 0.000 2.539 231 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 231 A C -1.734 175.839 177.584 -0.019 0.000 1.073 231 A CA -0.892 51.226 52.037 0.136 0.000 0.700 231 A CB 1.094 20.120 19.000 0.044 0.000 1.296 231 A HN 0.286 nan 8.150 nan 0.000 0.405 232 F N 2.280 122.372 119.950 0.235 0.000 2.385 232 F HA 0.445 4.971 4.527 -0.000 0.000 0.360 232 F C -1.923 173.958 175.800 0.135 0.000 1.122 232 F CA -2.019 56.126 58.000 0.242 0.000 1.090 232 F CB 1.794 40.995 39.000 0.335 0.000 1.150 232 F HN 0.274 nan 8.300 nan 0.000 0.472 233 P HA 0.281 nan 4.420 nan 0.000 0.276 233 P C -1.029 176.487 177.300 0.360 0.000 1.230 233 P CA -0.159 63.064 63.100 0.205 0.000 0.776 233 P CB 1.478 33.248 31.700 0.117 0.000 0.888 234 A N 3.312 126.340 122.820 0.346 0.000 2.320 234 A HA 0.529 4.849 4.320 -0.000 0.000 0.334 234 A C -0.387 177.377 177.584 0.300 0.000 1.147 234 A CA -0.766 51.445 52.037 0.289 0.000 0.820 234 A CB 1.028 20.143 19.000 0.192 0.000 1.218 234 A HN 0.336 nan 8.150 nan 0.000 0.482 235 V N 2.753 122.712 119.914 0.076 0.000 2.389 235 V HA 0.193 4.313 4.120 -0.000 0.000 0.264 235 V C -0.033 176.222 176.094 0.269 0.000 1.049 235 V CA -0.075 62.276 62.300 0.086 0.000 0.932 235 V CB 0.106 31.930 31.823 0.003 0.000 1.011 235 V HN 0.890 nan 8.190 nan 0.000 0.475 236 H N 3.483 122.650 119.070 0.161 0.000 2.488 236 H HA 0.655 5.211 4.556 -0.001 0.000 0.322 236 H C 0.231 175.631 175.328 0.120 0.000 1.078 236 H CA 0.396 56.529 56.048 0.143 0.000 1.260 236 H CB 1.180 31.008 29.762 0.110 0.000 1.425 236 H HN 1.007 nan 8.280 nan 0.000 0.471 237 G N 3.183 111.840 108.800 -0.239 0.000 3.435 237 G HA2 0.306 4.265 3.960 -0.000 0.000 0.683 237 G HA3 0.306 4.265 3.960 -0.000 0.000 0.683 237 G C -0.446 174.387 174.900 -0.111 0.000 1.189 237 G CA -0.566 44.379 45.100 -0.258 0.000 1.069 237 G HN 0.869 nan 8.290 nan 0.000 0.508 238 A N 1.107 123.780 122.820 -0.244 0.000 2.520 238 A HA 0.857 5.176 4.320 -0.000 0.000 0.245 238 A C 0.979 178.456 177.584 -0.178 0.000 1.072 238 A CA 1.481 53.288 52.037 -0.384 0.000 0.761 238 A CB 0.631 19.013 19.000 -1.032 0.000 1.004 238 A HN 2.571 nan 8.150 nan 0.000 0.499 239 A N 4.011 126.818 122.820 -0.021 0.000 2.594 239 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 239 A C -2.977 174.615 177.584 0.012 0.000 1.071 239 A CA -1.378 50.646 52.037 -0.020 0.000 0.685 239 A CB 1.219 20.205 19.000 -0.023 0.000 1.285 239 A HN 0.664 nan 8.150 nan 0.000 0.405 240 P HA 0.500 nan 4.420 nan 0.000 0.276 240 P C 0.849 178.027 177.300 -0.205 0.000 1.261 240 P CA 1.303 64.350 63.100 -0.088 0.000 0.800 240 P CB 0.773 32.424 31.700 -0.081 0.000 1.066 241 G N 0.885 109.487 108.800 -0.330 0.000 2.564 241 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 241 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 241 G C -0.608 173.773 174.900 -0.866 0.000 1.242 241 G CA 0.291 45.082 45.100 -0.514 0.000 0.951 241 G HN 0.739 nan 8.290 nan 0.000 0.564 242 D N 1.454 121.442 120.400 -0.687 0.000 2.380 242 D HA 0.515 5.154 4.640 -0.000 0.000 0.230 242 D C -0.955 175.228 176.300 -0.194 0.000 1.154 242 D CA -1.960 51.672 54.000 -0.613 0.000 0.859 242 D CB 1.196 41.904 40.800 -0.154 0.000 1.045 242 D HN 0.005 nan 8.370 nan 0.000 0.495 243 P HA -0.031 nan 4.420 nan 0.000 0.225 243 P C 0.945 178.270 177.300 0.043 0.000 1.148 243 P CA 0.729 63.868 63.100 0.065 0.000 0.779 243 P CB 0.269 32.151 31.700 0.303 0.000 0.780 244 R N -0.221 120.395 120.500 0.194 0.000 2.280 244 R HA -0.038 4.302 4.340 -0.000 0.000 0.207 244 R C 1.633 177.997 176.300 0.107 0.000 1.043 244 R CA 0.569 56.796 56.100 0.211 0.000 1.006 244 R CB -0.423 30.114 30.300 0.394 0.000 0.885 244 R HN 0.243 nan 8.270 nan 0.000 0.467 245 E N 1.055 121.269 120.200 0.024 0.000 2.409 245 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 245 E C 1.711 178.258 176.600 -0.088 0.000 1.024 245 E CA 0.763 57.161 56.400 -0.004 0.000 0.861 245 E CB -0.034 29.651 29.700 -0.025 0.000 0.788 245 E HN 0.506 nan 8.360 nan 0.000 0.521 246 R N -0.070 120.284 120.500 -0.244 0.000 2.189 246 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 246 R C 0.154 176.235 176.300 -0.366 0.000 1.092 246 R CA 0.570 56.456 56.100 -0.357 0.000 0.989 246 R CB -0.377 29.612 30.300 -0.518 0.000 0.876 246 R HN -0.004 nan 8.270 nan 0.000 0.457 247 Y N 0.706 121.000 120.300 -0.009 0.000 2.365 247 Y HA 0.388 4.937 4.550 -0.000 0.000 0.340 247 Y C 1.268 177.189 175.900 0.035 0.000 1.016 247 Y CA -0.664 57.449 58.100 0.020 0.000 1.196 247 Y CB 1.433 39.938 38.460 0.074 0.000 1.167 247 Y HN 0.035 nan 8.280 nan 0.000 0.509 248 A N 1.533 124.446 122.820 0.154 0.000 2.067 248 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 248 A C 0.697 178.349 177.584 0.113 0.000 1.158 248 A CA 1.030 53.124 52.037 0.095 0.000 0.661 248 A CB -0.257 18.776 19.000 0.055 0.000 0.801 248 A HN 0.674 nan 8.150 nan 0.000 0.452 249 D N -0.637 119.852 120.400 0.149 0.000 2.380 249 D HA 0.319 4.959 4.640 -0.000 0.000 0.230 249 D C -1.898 174.497 176.300 0.158 0.000 1.154 249 D CA -2.347 51.731 54.000 0.130 0.000 0.859 249 D CB 1.206 42.076 40.800 0.116 0.000 1.045 249 D HN 0.008 nan 8.370 nan 0.000 0.495 250 P HA -0.071 nan 4.420 nan 0.000 0.222 250 P C 0.942 178.330 177.300 0.147 0.000 1.147 250 P CA 0.785 63.969 63.100 0.140 0.000 0.790 250 P CB 0.210 31.972 31.700 0.103 0.000 0.780 251 A N -0.734 122.168 122.820 0.137 0.000 2.067 251 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 251 A C 2.078 179.796 177.584 0.223 0.000 1.158 251 A CA 1.098 53.227 52.037 0.152 0.000 0.661 251 A CB -1.413 17.664 19.000 0.128 0.000 0.801 251 A HN 0.167 nan 8.150 nan 0.000 0.452 252 L N -1.422 119.932 121.223 0.218 0.000 2.270 252 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 252 L C 2.678 179.746 176.870 0.330 0.000 1.104 252 L CA 0.573 55.567 54.840 0.256 0.000 0.804 252 L CB -0.397 41.761 42.059 0.166 0.000 0.937 252 L HN 0.333 nan 8.230 nan 0.000 0.450 253 R N 0.608 121.298 120.500 0.316 0.000 2.091 253 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 253 R C -0.708 175.763 176.300 0.285 0.000 1.136 253 R CA 1.406 57.741 56.100 0.393 0.000 0.959 253 R CB -1.477 29.008 30.300 0.309 0.000 0.856 253 R HN 0.355 nan 8.270 nan 0.000 0.437 254 P HA -0.103 nan 4.420 nan 0.000 0.249 254 P C -0.128 176.894 177.300 -0.463 0.000 1.241 254 P CA 0.775 63.756 63.100 -0.199 0.000 0.781 254 P CB -0.212 31.285 31.700 -0.340 0.000 1.088 255 W N -1.220 120.076 121.300 -0.006 0.000 3.278 255 W HA 0.274 4.934 4.660 -0.001 0.000 0.308 255 W C 0.128 176.496 176.519 -0.251 0.000 1.253 255 W CA -0.476 56.775 57.345 -0.157 0.000 1.759 255 W CB -0.086 29.205 29.460 -0.282 0.000 1.093 255 W HN -0.231 nan 8.180 nan 0.000 0.648 256 F N 1.155 121.187 119.950 0.136 0.000 2.361 256 F HA 0.275 4.802 4.527 -0.000 0.000 0.364 256 F C 0.853 176.590 175.800 -0.105 0.000 1.117 256 F CA -1.047 56.964 58.000 0.018 0.000 1.071 256 F CB 0.937 39.903 39.000 -0.056 0.000 1.188 256 F HN -0.248 nan 8.300 nan 0.000 0.464 257 V N 0.862 120.865 119.914 0.149 0.000 3.252 257 V HA 0.449 4.569 4.120 -0.000 0.000 0.320 257 V C -0.481 175.792 176.094 0.297 0.000 1.459 257 V CA -0.290 62.103 62.300 0.154 0.000 1.095 257 V CB -0.147 31.883 31.823 0.346 0.000 0.997 257 V HN 0.300 nan 8.190 nan 0.000 0.469 258 V N 1.061 121.006 119.914 0.052 0.000 2.709 258 V HA 0.711 4.830 4.120 -0.000 0.000 0.308 258 V C -1.001 174.975 176.094 -0.196 0.000 1.062 258 V CA -0.467 61.929 62.300 0.159 0.000 0.901 258 V CB 2.048 34.014 31.823 0.238 0.000 1.003 258 V HN 0.301 nan 8.190 nan 0.000 0.425 259 F N 1.804 121.935 119.950 0.301 0.000 2.578 259 F HA 0.639 5.166 4.527 -0.001 0.000 0.311 259 F C -0.324 175.608 175.800 0.221 0.000 1.094 259 F CA -0.545 57.626 58.000 0.286 0.000 0.923 259 F CB 2.198 41.392 39.000 0.324 0.000 1.230 259 F HN 0.422 nan 8.300 nan 0.000 0.450 260 D N 1.403 122.057 120.400 0.423 0.000 2.855 260 D HA 0.589 5.229 4.640 -0.000 0.000 0.241 260 D C -0.768 175.766 176.300 0.389 0.000 1.277 260 D CA -0.018 54.201 54.000 0.365 0.000 0.918 260 D CB 2.104 43.090 40.800 0.310 0.000 1.462 260 D HN 0.805 nan 8.370 nan 0.000 0.559 261 G N 2.013 111.048 108.800 0.392 0.000 2.608 261 G HA2 0.313 4.273 3.960 -0.000 0.000 0.291 261 G HA3 0.313 4.273 3.960 -0.000 0.000 0.291 261 G C -1.336 173.617 174.900 0.088 0.000 1.425 261 G CA -0.811 44.370 45.100 0.136 0.000 0.787 261 G HN 0.387 nan 8.290 nan 0.000 0.484 262 D N 0.084 120.393 120.400 -0.152 0.000 2.417 262 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 262 D C 1.450 177.727 176.300 -0.039 0.000 1.166 262 D CA 0.725 54.666 54.000 -0.098 0.000 0.881 262 D CB 1.440 42.150 40.800 -0.150 0.000 1.164 262 D HN 0.553 nan 8.370 nan 0.000 0.467 263 A N 4.280 127.142 122.820 0.071 0.000 1.883 263 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 263 A C 2.186 179.819 177.584 0.081 0.000 1.186 263 A CA 1.969 54.092 52.037 0.142 0.000 0.624 263 A CB -1.099 17.952 19.000 0.085 0.000 0.822 263 A HN 0.724 nan 8.150 nan 0.000 0.444 264 A N -1.094 121.725 122.820 -0.001 0.000 1.940 264 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 264 A C 2.302 179.873 177.584 -0.021 0.000 1.176 264 A CA 2.393 54.422 52.037 -0.013 0.000 0.631 264 A CB -1.307 17.665 19.000 -0.047 0.000 0.814 264 A HN 0.462 nan 8.150 nan 0.000 0.446 265 T N -1.223 113.283 114.554 -0.081 0.000 2.708 265 T HA -0.148 4.201 4.350 -0.000 0.000 0.266 265 T C 1.692 176.335 174.700 -0.094 0.000 1.037 265 T CA 1.696 63.715 62.100 -0.135 0.000 1.146 265 T CB -0.466 68.252 68.868 -0.250 0.000 0.865 265 T HN 0.521 nan 8.240 nan 0.000 0.435 266 Y N 0.592 120.890 120.300 -0.002 0.000 2.333 266 Y HA 0.044 4.594 4.550 -0.001 0.000 0.290 266 Y C 1.679 177.595 175.900 0.026 0.000 1.144 266 Y CA 0.327 58.435 58.100 0.014 0.000 1.228 266 Y CB -0.336 38.127 38.460 0.005 0.000 0.985 266 Y HN 0.134 nan 8.280 nan 0.000 0.542 267 L N 0.293 121.610 121.223 0.156 0.000 2.667 267 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 267 L C 1.398 178.305 176.870 0.061 0.000 1.138 267 L CA 0.288 55.190 54.840 0.103 0.000 0.921 267 L CB -0.519 41.588 42.059 0.081 0.000 1.180 267 L HN 0.258 nan 8.230 nan 0.000 0.487 268 N N -0.723 118.003 118.700 0.044 0.000 2.398 268 N HA 0.106 4.846 4.740 -0.000 0.000 0.188 268 N C 1.337 176.859 175.510 0.020 0.000 1.122 268 N CA 0.790 53.852 53.050 0.019 0.000 0.866 268 N CB 0.322 38.805 38.487 -0.006 0.000 0.970 268 N HN 0.164 nan 8.380 nan 0.000 0.462 269 G N -0.673 108.150 108.800 0.037 0.000 2.213 269 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.226 269 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.226 269 G C 0.969 175.886 174.900 0.027 0.000 0.992 269 G CA 0.518 45.638 45.100 0.033 0.000 0.632 269 G HN 0.730 nan 8.290 nan 0.000 0.511 270 S N -0.540 115.173 115.700 0.022 0.000 2.528 270 S HA 0.562 5.032 4.470 -0.000 0.000 0.219 270 S C 0.741 175.352 174.600 0.018 0.000 0.985 270 S CA 0.485 58.689 58.200 0.007 0.000 0.914 270 S CB 0.263 63.456 63.200 -0.012 0.000 0.776 270 S HN 0.592 nan 8.310 nan 0.000 0.526 271 I N 1.945 122.553 120.570 0.063 0.000 2.498 271 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 271 I C -1.213 174.982 176.117 0.130 0.000 1.032 271 I CA -0.765 60.599 61.300 0.105 0.000 1.073 271 I CB 1.967 40.096 38.000 0.215 0.000 1.251 271 I HN -0.066 nan 8.210 nan 0.000 0.426 272 D N 4.350 124.803 120.400 0.088 0.000 2.422 272 D HA 0.065 4.704 4.640 -0.000 0.000 0.227 272 D C 1.296 177.709 176.300 0.189 0.000 1.190 272 D CA -0.175 53.883 54.000 0.097 0.000 0.905 272 D CB 0.912 41.728 40.800 0.028 0.000 1.034 272 D HN 0.666 nan 8.370 nan 0.000 0.507 273 T N -0.416 114.281 114.554 0.238 0.000 3.072 273 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 273 T C 1.869 176.660 174.700 0.153 0.000 1.127 273 T CA 0.859 63.156 62.100 0.329 0.000 1.107 273 T CB -0.255 68.744 68.868 0.218 0.000 0.910 273 T HN 0.266 nan 8.240 nan 0.000 0.513 274 S N -0.047 115.569 115.700 -0.139 0.000 2.419 274 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 274 S C 1.669 176.121 174.600 -0.247 0.000 1.016 274 S CA 0.606 58.440 58.200 -0.610 0.000 0.974 274 S CB -1.163 61.793 63.200 -0.407 0.000 0.786 274 S HN 0.772 nan 8.310 nan 0.000 0.492 275 W N 1.800 122.938 121.300 -0.269 0.000 2.321 275 W HA -0.196 4.463 4.660 -0.001 0.000 0.306 275 W C 1.653 177.929 176.519 -0.405 0.000 1.217 275 W CA 1.685 58.823 57.345 -0.345 0.000 1.257 275 W CB -0.590 28.619 29.460 -0.417 0.000 1.145 275 W HN 0.365 nan 8.180 nan 0.000 0.509 276 Y N -0.115 120.153 120.300 -0.054 0.000 2.200 276 Y HA -0.220 4.329 4.550 -0.000 0.000 0.290 276 Y C 2.483 178.214 175.900 -0.281 0.000 1.137 276 Y CA 1.832 59.834 58.100 -0.163 0.000 1.163 276 Y CB -1.104 37.383 38.460 0.043 0.000 0.988 276 Y HN -0.081 nan 8.280 nan 0.000 0.518 277 D N -0.496 119.856 120.400 -0.080 0.000 2.117 277 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 277 D C 1.969 178.108 176.300 -0.269 0.000 0.982 277 D CA 1.676 55.622 54.000 -0.090 0.000 0.828 277 D CB -0.196 40.581 40.800 -0.039 0.000 0.967 277 D HN 0.229 nan 8.370 nan 0.000 0.464 278 T N 0.037 114.358 114.554 -0.389 0.000 2.759 278 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 278 T C 1.888 176.109 174.700 -0.799 0.000 1.042 278 T CA 1.022 62.835 62.100 -0.478 0.000 1.140 278 T CB -0.036 68.597 68.868 -0.390 0.000 0.864 278 T HN 0.164 nan 8.240 nan 0.000 0.455 279 R N -0.387 119.549 120.500 -0.940 0.000 2.317 279 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 279 R C 0.011 175.754 176.300 -0.929 0.000 0.914 279 R CA 0.006 55.411 56.100 -1.158 0.000 1.060 279 R CB 0.139 29.369 30.300 -1.782 0.000 1.015 279 R HN 0.427 nan 8.270 nan 0.000 0.498 280 H N -2.264 116.615 119.070 -0.319 0.000 2.992 280 H HA -0.184 4.372 4.556 -0.001 0.000 0.266 280 H C -0.844 174.684 175.328 0.334 0.000 1.200 280 H CA 0.489 56.560 56.048 0.039 0.000 1.135 280 H CB -2.427 27.398 29.762 0.106 0.000 1.282 280 H HN 0.132 nan 8.280 nan 0.000 0.351 281 Y N 0.642 121.127 120.300 0.308 0.000 2.336 281 Y HA 0.308 4.858 4.550 -0.001 0.000 0.331 281 Y C 1.600 177.755 175.900 0.425 0.000 1.211 281 Y CA -0.737 57.646 58.100 0.472 0.000 1.346 281 Y CB 0.563 39.335 38.460 0.520 0.000 1.271 281 Y HN 0.039 nan 8.280 nan 0.000 0.538 282 L N 4.274 125.859 121.223 0.604 0.000 2.331 282 L HA 0.254 4.594 4.340 -0.000 0.000 0.278 282 L C -0.571 176.522 176.870 0.372 0.000 1.106 282 L CA -0.602 54.429 54.840 0.318 0.000 0.824 282 L CB 0.633 42.806 42.059 0.190 0.000 1.142 282 L HN 0.380 nan 8.230 nan 0.000 0.443 283 L N 5.348 126.687 121.223 0.194 0.000 2.345 283 L HA 0.500 4.839 4.340 -0.000 0.000 0.274 283 L C -0.653 176.270 176.870 0.087 0.000 0.999 283 L CA -0.201 54.662 54.840 0.038 0.000 0.849 283 L CB 1.199 43.102 42.059 -0.260 0.000 1.220 283 L HN 0.313 nan 8.230 nan 0.000 0.422 284 I N 5.777 126.445 120.570 0.164 0.000 2.315 284 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 284 I C 0.052 176.269 176.117 0.166 0.000 1.006 284 I CA 0.125 61.541 61.300 0.193 0.000 1.265 284 I CB 1.200 39.281 38.000 0.135 0.000 1.387 284 I HN 0.503 nan 8.210 nan 0.000 0.475 285 M N 6.308 125.993 119.600 0.142 0.000 2.066 285 M HA 0.344 4.824 4.480 -0.000 0.000 0.340 285 M C 0.004 176.375 176.300 0.118 0.000 1.053 285 M CA -0.616 54.789 55.300 0.175 0.000 0.983 285 M CB 1.277 33.955 32.600 0.130 0.000 1.520 285 M HN 0.659 nan 8.290 nan 0.000 0.428 286 T N -1.896 112.723 114.554 0.108 0.000 2.902 286 T HA 0.290 4.640 4.350 -0.000 0.000 0.280 286 T C 0.241 174.929 174.700 -0.020 0.000 0.992 286 T CA -0.676 61.440 62.100 0.028 0.000 1.015 286 T CB 0.974 69.858 68.868 0.026 0.000 1.044 286 T HN 0.738 nan 8.240 nan 0.000 0.520 287 D N -0.088 120.281 120.400 -0.052 0.000 2.697 287 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 287 D C 1.255 177.494 176.300 -0.102 0.000 1.167 287 D CA 0.780 54.748 54.000 -0.053 0.000 0.656 287 D CB -1.172 39.540 40.800 -0.148 0.000 1.025 287 D HN 0.863 nan 8.370 nan 0.000 0.419 288 A N 0.731 123.541 122.820 -0.017 0.000 2.024 288 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 288 A C 1.910 179.572 177.584 0.130 0.000 1.164 288 A CA 1.875 53.931 52.037 0.032 0.000 0.643 288 A CB -0.594 18.410 19.000 0.007 0.000 0.806 288 A HN 0.706 nan 8.150 nan 0.000 0.451 289 H N -1.032 118.082 119.070 0.073 0.000 2.491 289 H HA 0.035 4.591 4.556 -0.001 0.000 0.290 289 H C 1.169 176.565 175.328 0.114 0.000 1.050 289 H CA 1.277 57.450 56.048 0.208 0.000 1.309 289 H CB -0.774 29.133 29.762 0.241 0.000 1.392 289 H HN 0.639 nan 8.280 nan 0.000 0.554 290 N N 0.661 119.081 118.700 -0.466 0.000 2.461 290 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 290 N C -0.206 175.236 175.510 -0.114 0.000 1.134 290 N CA -0.198 52.664 53.050 -0.313 0.000 0.878 290 N CB 0.594 38.846 38.487 -0.391 0.000 0.972 290 N HN -0.013 nan 8.380 nan 0.000 0.456 291 V N 3.609 123.494 119.914 -0.049 0.000 2.599 291 V HA 0.057 4.177 4.120 -0.000 0.000 0.300 291 V C -1.849 174.253 176.094 0.013 0.000 1.034 291 V CA -1.030 61.270 62.300 0.000 0.000 1.115 291 V CB 0.461 32.307 31.823 0.039 0.000 0.934 291 V HN 0.089 nan 8.190 nan 0.000 0.485 292 P HA 0.273 nan 4.420 nan 0.000 0.275 292 P C -2.524 174.788 177.300 0.020 0.000 1.227 292 P CA -1.503 61.605 63.100 0.012 0.000 0.781 292 P CB 0.084 31.788 31.700 0.006 0.000 0.906 293 P HA 0.070 nan 4.420 nan 0.000 0.280 293 P C -0.052 177.269 177.300 0.035 0.000 1.244 293 P CA -0.262 62.851 63.100 0.022 0.000 0.784 293 P CB 0.473 32.185 31.700 0.019 0.000 0.913 294 V N 2.866 122.801 119.914 0.035 0.000 2.763 294 V HA 0.262 4.381 4.120 -0.000 0.000 0.306 294 V C 0.508 176.655 176.094 0.089 0.000 1.059 294 V CA -0.143 62.191 62.300 0.057 0.000 1.138 294 V CB -0.453 31.397 31.823 0.045 0.000 0.940 294 V HN 0.543 nan 8.190 nan 0.000 0.489 295 I N -0.055 120.605 120.570 0.149 0.000 3.170 295 I HA 0.712 4.882 4.170 -0.000 0.000 0.312 295 I C -0.206 176.056 176.117 0.242 0.000 1.085 295 I CA -1.020 60.373 61.300 0.155 0.000 0.999 295 I CB 1.837 39.913 38.000 0.126 0.000 1.233 295 I HN 0.612 nan 8.210 nan 0.000 0.467 296 D N 1.404 121.911 120.400 0.179 0.000 2.414 296 D HA 0.289 4.928 4.640 -0.000 0.000 0.242 296 D C 1.212 177.652 176.300 0.234 0.000 1.129 296 D CA 0.658 54.764 54.000 0.177 0.000 0.885 296 D CB 1.598 42.465 40.800 0.112 0.000 1.198 296 D HN 0.777 nan 8.370 nan 0.000 0.437 297 G N 1.562 110.339 108.800 -0.038 0.000 2.650 297 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.214 297 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.214 297 G C 0.997 175.798 174.900 -0.165 0.000 1.136 297 G CA 0.620 45.370 45.100 -0.583 0.000 0.789 297 G HN 0.553 nan 8.290 nan 0.000 0.536 298 T N -1.315 113.236 114.554 -0.005 0.000 3.174 298 T HA 0.167 4.516 4.350 -0.000 0.000 0.252 298 T C 0.738 175.251 174.700 -0.311 0.000 0.984 298 T CA 0.052 62.057 62.100 -0.158 0.000 1.113 298 T CB 0.231 68.955 68.868 -0.240 0.000 1.088 298 T HN 0.238 nan 8.240 nan 0.000 0.442 299 H N 2.125 121.168 119.070 -0.045 0.000 2.474 299 H HA 0.319 4.875 4.556 -0.000 0.000 0.250 299 H C -2.474 172.789 175.328 -0.109 0.000 1.307 299 H CA -1.476 54.507 56.048 -0.108 0.000 1.058 299 H CB 0.347 30.049 29.762 -0.100 0.000 1.693 299 H HN 0.373 nan 8.280 nan 0.000 0.552 300 P HA 0.020 nan 4.420 nan 0.000 0.277 300 P C 0.611 177.802 177.300 -0.181 0.000 1.271 300 P CA -0.233 62.782 63.100 -0.141 0.000 0.795 300 P CB 0.951 32.485 31.700 -0.277 0.000 1.101 301 T N -3.636 110.826 114.554 -0.152 0.000 2.898 301 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 301 T C 1.247 175.820 174.700 -0.213 0.000 1.049 301 T CA -0.302 61.712 62.100 -0.143 0.000 1.095 301 T CB 0.588 69.397 68.868 -0.097 0.000 0.976 301 T HN 0.574 nan 8.240 nan 0.000 0.539 302 E N 1.285 121.381 120.200 -0.174 0.000 2.085 302 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 302 E C 2.271 178.764 176.600 -0.177 0.000 0.994 302 E CA 1.316 57.604 56.400 -0.186 0.000 0.801 302 E CB -0.584 29.046 29.700 -0.117 0.000 0.743 302 E HN 0.849 nan 8.360 nan 0.000 0.453 303 A N 0.981 123.724 122.820 -0.129 0.000 1.902 303 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 303 A C 1.942 179.455 177.584 -0.119 0.000 1.181 303 A CA 1.700 53.675 52.037 -0.103 0.000 0.623 303 A CB -0.535 18.422 19.000 -0.072 0.000 0.818 303 A HN 0.353 nan 8.150 nan 0.000 0.443 304 E N -0.321 119.795 120.200 -0.140 0.000 2.058 304 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 304 E C 2.325 178.802 176.600 -0.205 0.000 0.997 304 E CA 1.081 57.398 56.400 -0.137 0.000 0.801 304 E CB -0.284 29.340 29.700 -0.127 0.000 0.746 304 E HN 0.626 nan 8.360 nan 0.000 0.450 305 A N 0.980 123.567 122.820 -0.389 0.000 1.898 305 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 305 A C 2.185 179.586 177.584 -0.304 0.000 1.181 305 A CA 0.909 52.547 52.037 -0.665 0.000 0.620 305 A CB -0.573 17.720 19.000 -1.178 0.000 0.819 305 A HN 0.120 nan 8.150 nan 0.000 0.442 306 L N -0.708 120.394 121.223 -0.201 0.000 2.046 306 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 306 L C 3.112 179.955 176.870 -0.046 0.000 1.077 306 L CA 1.090 55.877 54.840 -0.089 0.000 0.747 306 L CB -0.546 41.467 42.059 -0.077 0.000 0.896 306 L HN 0.447 nan 8.230 nan 0.000 0.432 307 A N 0.016 122.803 122.820 -0.054 0.000 1.902 307 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 307 A C 2.333 179.921 177.584 0.006 0.000 1.181 307 A CA 1.882 53.905 52.037 -0.024 0.000 0.623 307 A CB -0.470 18.514 19.000 -0.028 0.000 0.818 307 A HN 0.279 nan 8.150 nan 0.000 0.443 308 R N -0.060 120.454 120.500 0.024 0.000 2.075 308 R HA -0.056 4.283 4.340 -0.000 0.000 0.232 308 R C 1.832 178.206 176.300 0.123 0.000 1.126 308 R CA 1.985 58.145 56.100 0.100 0.000 0.963 308 R CB -1.186 29.232 30.300 0.196 0.000 0.858 308 R HN 0.261 nan 8.270 nan 0.000 0.435 309 V N 1.465 121.457 119.914 0.129 0.000 2.343 309 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 309 V C 2.445 178.565 176.094 0.042 0.000 1.051 309 V CA 1.999 64.369 62.300 0.116 0.000 1.036 309 V CB -0.512 31.383 31.823 0.119 0.000 0.654 309 V HN 0.284 nan 8.190 nan 0.000 0.451 310 R N -0.131 120.380 120.500 0.019 0.000 2.081 310 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 310 R C 2.272 178.563 176.300 -0.015 0.000 1.131 310 R CA 1.700 57.795 56.100 -0.008 0.000 0.960 310 R CB -0.728 29.564 30.300 -0.014 0.000 0.856 310 R HN 0.671 nan 8.270 nan 0.000 0.436 311 Q N 0.741 120.543 119.800 0.004 0.000 2.050 311 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 311 Q C 2.157 178.153 176.000 -0.008 0.000 0.980 311 Q CA 1.274 57.077 55.803 0.001 0.000 0.840 311 Q CB -0.012 28.739 28.738 0.021 0.000 0.898 311 Q HN 0.308 nan 8.270 nan 0.000 0.424 312 L N 0.085 121.316 121.223 0.013 0.000 2.141 312 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 312 L C 2.599 179.441 176.870 -0.046 0.000 1.094 312 L CA 0.739 55.581 54.840 0.003 0.000 0.763 312 L CB -0.660 41.422 42.059 0.038 0.000 0.908 312 L HN 0.284 nan 8.230 nan 0.000 0.437 313 A N 0.501 123.288 122.820 -0.055 0.000 1.883 313 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 313 A C 2.543 180.029 177.584 -0.163 0.000 1.186 313 A CA 1.832 53.811 52.037 -0.096 0.000 0.624 313 A CB -0.673 18.280 19.000 -0.078 0.000 0.822 313 A HN 0.390 nan 8.150 nan 0.000 0.444 314 A N -0.530 122.199 122.820 -0.152 0.000 2.019 314 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 314 A C 2.119 179.480 177.584 -0.371 0.000 1.164 314 A CA 1.664 53.568 52.037 -0.222 0.000 0.644 314 A CB -0.665 18.262 19.000 -0.122 0.000 0.805 314 A HN 1.133 nan 8.150 nan 0.000 0.449 315 A N -1.760 120.925 122.820 -0.224 0.000 2.327 315 A HA 0.314 4.633 4.320 -0.000 0.000 0.228 315 A C 0.614 178.166 177.584 -0.054 0.000 1.275 315 A CA 0.470 52.431 52.037 -0.127 0.000 0.875 315 A CB -0.616 18.384 19.000 0.001 0.000 0.925 315 A HN 0.630 nan 8.150 nan 0.000 0.493 316 H N -2.973 116.081 119.070 -0.027 0.000 3.132 316 H HA -0.178 4.378 4.556 -0.000 0.000 0.237 316 H C 0.661 175.935 175.328 -0.089 0.000 1.189 316 H CA 0.452 56.477 56.048 -0.037 0.000 1.129 316 H CB -2.133 27.635 29.762 0.009 0.000 1.225 316 H HN 0.817 nan 8.280 nan 0.000 0.323 317 A N 0.519 123.310 122.820 -0.047 0.000 2.483 317 A HA 0.339 4.658 4.320 -0.000 0.000 0.238 317 A C 1.343 178.854 177.584 -0.122 0.000 1.070 317 A CA 0.708 52.690 52.037 -0.091 0.000 0.770 317 A CB 0.424 19.387 19.000 -0.062 0.000 1.008 317 A HN 0.311 nan 8.150 nan 0.000 0.497 318 S N 0.208 115.819 115.700 -0.149 0.000 2.421 318 S HA 0.254 4.724 4.470 -0.000 0.000 0.224 318 S C -0.239 173.957 174.600 -0.673 0.000 1.035 318 S CA 0.754 58.714 58.200 -0.400 0.000 0.953 318 S CB -0.145 62.836 63.200 -0.366 0.000 0.810 318 S HN 0.586 nan 8.310 nan 0.000 0.497 319 F N 0.236 120.123 119.950 -0.105 0.000 2.578 319 F HA 0.685 5.212 4.527 -0.001 0.000 0.311 319 F C -0.249 175.529 175.800 -0.038 0.000 1.094 319 F CA -1.151 56.804 58.000 -0.074 0.000 0.923 319 F CB 1.571 40.532 39.000 -0.066 0.000 1.230 319 F HN -0.086 nan 8.300 nan 0.000 0.450 320 A N 1.573 124.486 122.820 0.154 0.000 2.304 320 A HA 0.747 5.067 4.320 -0.000 0.000 0.314 320 A C -0.390 177.213 177.584 0.032 0.000 1.187 320 A CA -0.555 51.536 52.037 0.090 0.000 0.810 320 A CB 0.774 19.834 19.000 0.100 0.000 1.183 320 A HN 0.756 nan 8.150 nan 0.000 0.487 321 T N -0.378 114.153 114.554 -0.038 0.000 2.887 321 T HA 0.903 5.252 4.350 -0.000 0.000 0.288 321 T C -0.139 174.379 174.700 -0.303 0.000 1.021 321 T CA 0.175 62.201 62.100 -0.124 0.000 1.000 321 T CB 1.730 70.584 68.868 -0.022 0.000 1.034 321 T HN 2.083 nan 8.240 nan 0.000 0.467 322 A N 1.654 124.189 122.820 -0.475 0.000 3.963 322 A HA 0.703 5.022 4.320 -0.000 0.000 0.283 322 A C -1.190 176.112 177.584 -0.470 0.000 1.085 322 A CA -0.639 51.007 52.037 -0.652 0.000 0.591 322 A CB 0.222 18.332 19.000 -1.484 0.000 1.632 322 A HN 0.657 nan 8.150 nan 0.000 0.761 323 D N 0.282 120.360 120.400 -0.536 0.000 2.772 323 D HA 0.198 4.838 4.640 -0.000 0.000 0.272 323 D C -0.702 175.555 176.300 -0.072 0.000 1.314 323 D CA -0.017 53.881 54.000 -0.171 0.000 0.835 323 D CB -0.042 40.702 40.800 -0.093 0.000 1.080 323 D HN 0.474 nan 8.370 nan 0.000 0.482 324 W N 1.864 123.109 121.300 -0.091 0.000 3.043 324 W HA 0.055 4.715 4.660 -0.001 0.000 0.435 324 W C 0.972 177.386 176.519 -0.175 0.000 0.851 324 W CA -0.935 56.293 57.345 -0.195 0.000 2.031 324 W CB -1.619 27.778 29.460 -0.106 0.000 0.919 324 W HN 0.253 nan 8.180 nan 0.000 0.796 325 Y N 0.156 120.459 120.300 0.004 0.000 2.315 325 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 325 Y C -0.785 175.075 175.900 -0.067 0.000 1.154 325 Y CA 0.491 58.541 58.100 -0.084 0.000 1.229 325 Y CB -1.951 36.218 38.460 -0.484 0.000 0.980 325 Y HN -0.113 nan 8.280 nan 0.000 0.540 326 P HA -0.005 nan 4.420 nan 0.000 0.237 326 P C -0.325 176.920 177.300 -0.091 0.000 1.178 326 P CA 1.121 64.059 63.100 -0.270 0.000 0.766 326 P CB 0.071 31.512 31.700 -0.432 0.000 0.876 327 L N 0.304 121.499 121.223 -0.046 0.000 2.679 327 L HA 0.304 4.644 4.340 -0.000 0.000 0.238 327 L C -1.493 175.412 176.870 0.057 0.000 1.330 327 L CA -1.506 53.324 54.840 -0.016 0.000 0.935 327 L CB 1.247 43.252 42.059 -0.089 0.000 1.243 327 L HN -0.123 nan 8.230 nan 0.000 0.484 328 P HA -0.189 nan 4.420 nan 0.000 0.219 328 P C 1.612 178.956 177.300 0.073 0.000 1.146 328 P CA 1.349 64.511 63.100 0.103 0.000 0.808 328 P CB 0.277 32.041 31.700 0.106 0.000 0.779 329 S N -0.535 115.192 115.700 0.044 0.000 2.368 329 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 329 S C 2.059 176.677 174.600 0.030 0.000 1.030 329 S CA 1.485 59.702 58.200 0.029 0.000 0.999 329 S CB -1.717 61.487 63.200 0.007 0.000 0.844 329 S HN -0.000 nan 8.310 nan 0.000 0.459 330 V N 2.254 122.184 119.914 0.026 0.000 2.379 330 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 330 V C 2.557 178.720 176.094 0.115 0.000 1.044 330 V CA 1.552 63.876 62.300 0.041 0.000 1.036 330 V CB -0.882 30.931 31.823 -0.017 0.000 0.664 330 V HN 0.475 nan 8.190 nan 0.000 0.453 331 L N -0.291 121.017 121.223 0.142 0.000 2.187 331 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 331 L C 2.299 179.234 176.870 0.109 0.000 1.100 331 L CA 1.577 56.511 54.840 0.157 0.000 0.765 331 L CB -0.601 41.553 42.059 0.159 0.000 0.904 331 L HN 0.328 nan 8.230 nan 0.000 0.437 332 K N -0.813 119.636 120.400 0.082 0.000 2.459 332 K HA 0.054 4.373 4.320 -0.000 0.000 0.193 332 K C 0.481 177.111 176.600 0.050 0.000 1.030 332 K CA 0.025 56.351 56.287 0.064 0.000 1.026 332 K CB -0.013 32.520 32.500 0.055 0.000 0.809 332 K HN 0.174 nan 8.250 nan 0.000 0.504 333 T N 1.788 116.374 114.554 0.052 0.000 2.867 333 T HA 0.104 4.454 4.350 -0.000 0.000 0.297 333 T C -0.206 174.502 174.700 0.012 0.000 0.989 333 T CA 0.078 62.197 62.100 0.031 0.000 1.159 333 T CB 0.940 69.829 68.868 0.036 0.000 0.928 333 T HN -0.198 nan 8.240 nan 0.000 0.538 334 V N 4.962 124.871 119.914 -0.008 0.000 2.525 334 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 334 V C 0.003 176.070 176.094 -0.044 0.000 1.034 334 V CA -0.850 61.426 62.300 -0.041 0.000 0.863 334 V CB 1.559 33.359 31.823 -0.039 0.000 0.999 334 V HN 0.834 nan 8.190 nan 0.000 0.423 335 V N 3.092 122.968 119.914 -0.063 0.000 3.141 335 V HA 0.817 4.936 4.120 -0.000 0.000 0.312 335 V C -2.926 173.126 176.094 -0.071 0.000 1.157 335 V CA -3.049 59.219 62.300 -0.054 0.000 1.041 335 V CB 2.251 34.048 31.823 -0.043 0.000 1.071 335 V HN 0.610 nan 8.190 nan 0.000 0.441 336 P HA 0.278 nan 4.420 nan 0.000 0.268 336 P C -0.840 176.419 177.300 -0.069 0.000 1.205 336 P CA -0.099 62.968 63.100 -0.056 0.000 0.771 336 P CB 0.352 32.030 31.700 -0.037 0.000 0.858 337 R N 2.623 123.082 120.500 -0.069 0.000 2.308 337 R HA 0.437 4.777 4.340 -0.000 0.000 0.305 337 R C 0.540 176.819 176.300 -0.036 0.000 1.053 337 R CA 0.298 56.357 56.100 -0.068 0.000 0.957 337 R CB -0.325 29.938 30.300 -0.062 0.000 1.022 337 R HN 0.779 nan 8.270 nan 0.000 0.461 338 G N 2.589 111.317 108.800 -0.121 0.000 2.256 338 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.272 338 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.272 338 G C 0.201 175.046 174.900 -0.091 0.000 1.076 338 G CA 0.177 45.167 45.100 -0.184 0.000 0.882 338 G HN 1.527 nan 8.290 nan 0.000 0.497 339 A N 0.000 122.759 122.820 -0.102 0.000 2.254 339 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 339 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 339 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486