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 1kbo_1_D DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.302 176.094 -1.321 0.000 1.182 1 V CA 0.000 62.096 62.300 -0.340 0.000 1.235 1 V CB 0.000 31.647 31.823 -0.293 0.000 1.184 2 G N -0.590 106.915 108.800 -2.158 0.000 2.371 2 G HA2 0.749 4.708 3.960 -0.000 0.000 0.326 2 G HA3 0.749 4.708 3.960 -0.000 0.000 0.326 2 G C -0.187 173.798 174.900 -1.525 0.000 1.127 2 G CA 0.184 44.098 45.100 -1.976 0.000 0.885 2 G HN 1.029 nan 8.290 nan 0.000 0.477 3 R N 0.252 119.909 120.500 -1.405 0.000 2.709 3 R HA 0.157 4.497 4.340 -0.000 0.000 0.200 3 R C 0.442 176.361 176.300 -0.636 0.000 0.974 3 R CA -0.237 55.165 56.100 -1.163 0.000 1.416 3 R CB 0.611 30.532 30.300 -0.632 0.000 1.709 3 R HN 0.449 nan 8.270 nan 0.000 0.546 4 R N 0.749 121.119 120.500 -0.217 0.000 2.513 4 R HA 0.659 4.999 4.340 -0.000 0.000 0.301 4 R C -1.569 174.982 176.300 0.419 0.000 0.968 4 R CA -0.246 55.947 56.100 0.154 0.000 0.872 4 R CB 2.035 32.367 30.300 0.052 0.000 1.177 4 R HN 0.183 nan 8.270 nan 0.000 0.444 5 A N 3.321 126.398 122.820 0.428 0.000 2.309 5 A HA 0.773 5.093 4.320 -0.000 0.000 0.317 5 A C -1.683 175.958 177.584 0.095 0.000 1.134 5 A CA -0.658 51.524 52.037 0.241 0.000 0.866 5 A CB 1.515 20.524 19.000 0.015 0.000 1.329 5 A HN 0.521 nan 8.150 nan 0.000 0.477 6 L N 0.383 121.613 121.223 0.013 0.000 2.505 6 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 6 L C -1.616 175.152 176.870 -0.168 0.000 0.954 6 L CA -0.080 54.729 54.840 -0.051 0.000 0.852 6 L CB 1.459 43.509 42.059 -0.015 0.000 1.282 6 L HN 0.566 nan 8.230 nan 0.000 0.403 7 I N 6.005 126.466 120.570 -0.182 0.000 2.354 7 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 7 I C -0.624 175.315 176.117 -0.297 0.000 1.007 7 I CA -0.901 60.262 61.300 -0.229 0.000 1.167 7 I CB 1.688 39.592 38.000 -0.161 0.000 1.320 7 I HN 0.263 nan 8.210 nan 0.000 0.458 8 V N 7.270 126.905 119.914 -0.465 0.000 2.348 8 V HA 0.265 4.385 4.120 -0.000 0.000 0.270 8 V C -0.132 175.792 176.094 -0.284 0.000 1.037 8 V CA -0.518 61.464 62.300 -0.531 0.000 0.872 8 V CB 1.382 32.624 31.823 -0.969 0.000 1.002 8 V HN 0.420 nan 8.190 nan 0.000 0.464 9 L N 5.292 126.408 121.223 -0.179 0.000 2.296 9 L HA 0.844 5.184 4.340 -0.000 0.000 0.286 9 L C 0.330 177.225 176.870 0.042 0.000 1.023 9 L CA -0.197 54.632 54.840 -0.018 0.000 0.812 9 L CB 1.487 43.557 42.059 0.017 0.000 1.223 9 L HN 0.639 nan 8.230 nan 0.000 0.421 10 A N 4.926 127.837 122.820 0.153 0.000 3.064 10 A HA 0.531 4.851 4.320 -0.000 0.000 0.339 10 A C -0.949 176.869 177.584 0.389 0.000 1.078 10 A CA -0.337 51.838 52.037 0.230 0.000 0.869 10 A CB -0.537 18.509 19.000 0.077 0.000 1.067 10 A HN 0.780 nan 8.150 nan 0.000 0.480 11 H N 0.445 119.685 119.070 0.283 0.000 3.038 11 H HA 0.316 4.872 4.556 -0.000 0.000 0.362 11 H C 0.708 175.826 175.328 -0.351 0.000 1.167 11 H CA 0.234 56.277 56.048 -0.008 0.000 1.197 11 H CB 2.436 32.216 29.762 0.029 0.000 1.840 11 H HN 0.383 nan 8.280 nan 0.000 0.540 12 S N 2.393 117.625 115.700 -0.781 0.000 2.414 12 S HA 0.034 4.503 4.470 -0.000 0.000 0.227 12 S C 0.295 174.812 174.600 -0.137 0.000 1.022 12 S CA 0.136 57.870 58.200 -0.777 0.000 0.958 12 S CB 0.331 62.907 63.200 -1.041 0.000 0.797 12 S HN 0.482 nan 8.310 nan 0.000 0.493 13 E N 1.577 121.853 120.200 0.126 0.000 2.229 13 E HA 0.340 4.690 4.350 -0.000 0.000 0.283 13 E C 0.256 176.724 176.600 -0.220 0.000 1.030 13 E CA -0.308 56.065 56.400 -0.044 0.000 0.836 13 E CB 1.070 30.782 29.700 0.021 0.000 1.068 13 E HN 0.114 nan 8.360 nan 0.000 0.401 14 R N 0.684 120.964 120.500 -0.367 0.000 2.189 14 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 14 R C 1.879 177.909 176.300 -0.450 0.000 1.092 14 R CA 1.234 56.848 56.100 -0.810 0.000 0.989 14 R CB -0.625 29.263 30.300 -0.687 0.000 0.876 14 R HN 0.562 nan 8.270 nan 0.000 0.457 15 T N -2.444 111.971 114.554 -0.231 0.000 3.081 15 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 15 T C 0.978 175.626 174.700 -0.088 0.000 1.113 15 T CA 0.194 62.225 62.100 -0.116 0.000 1.082 15 T CB -0.186 68.635 68.868 -0.079 0.000 0.939 15 T HN 0.179 nan 8.240 nan 0.000 0.506 16 S N 0.613 116.202 115.700 -0.184 0.000 2.596 16 S HA 0.290 4.760 4.470 -0.000 0.000 0.260 16 S C 0.654 175.195 174.600 -0.098 0.000 1.336 16 S CA -0.765 57.286 58.200 -0.249 0.000 0.993 16 S CB 0.123 62.755 63.200 -0.945 0.000 0.923 16 S HN 0.173 nan 8.310 nan 0.000 0.567 17 F N 1.252 121.098 119.950 -0.175 0.000 2.456 17 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 17 F C 2.092 177.820 175.800 -0.121 0.000 1.104 17 F CA 0.949 58.882 58.000 -0.111 0.000 1.435 17 F CB -0.406 38.535 39.000 -0.098 0.000 1.078 17 F HN 0.592 nan 8.300 nan 0.000 0.546 18 N N -0.582 118.056 118.700 -0.105 0.000 2.142 18 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 18 N C 1.803 177.224 175.510 -0.149 0.000 1.023 18 N CA 1.454 54.434 53.050 -0.117 0.000 0.852 18 N CB -0.643 37.828 38.487 -0.025 0.000 0.998 18 N HN 0.360 nan 8.380 nan 0.000 0.424 19 Y N 1.996 122.141 120.300 -0.260 0.000 2.145 19 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 19 Y C 2.441 178.217 175.900 -0.205 0.000 1.145 19 Y CA 1.648 59.634 58.100 -0.189 0.000 1.148 19 Y CB -0.569 37.783 38.460 -0.179 0.000 0.981 19 Y HN 0.053 nan 8.280 nan 0.000 0.507 20 A N 0.241 122.943 122.820 -0.197 0.000 1.892 20 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 20 A C 2.241 179.580 177.584 -0.408 0.000 1.188 20 A CA 2.184 54.028 52.037 -0.322 0.000 0.631 20 A CB -0.785 17.953 19.000 -0.437 0.000 0.822 20 A HN 0.525 nan 8.150 nan 0.000 0.447 21 M N -0.809 118.489 119.600 -0.503 0.000 2.460 21 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 21 M C 2.063 178.312 176.300 -0.085 0.000 1.071 21 M CA 1.395 56.515 55.300 -0.301 0.000 1.096 21 M CB -0.622 31.757 32.600 -0.368 0.000 1.408 21 M HN 0.585 nan 8.290 nan 0.000 0.463 22 K N 1.330 121.599 120.400 -0.218 0.000 2.044 22 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 22 K C 1.592 178.037 176.600 -0.258 0.000 1.045 22 K CA 1.422 57.578 56.287 -0.217 0.000 0.951 22 K CB 0.063 32.355 32.500 -0.346 0.000 0.738 22 K HN 0.418 nan 8.250 nan 0.000 0.443 23 E N 0.475 120.453 120.200 -0.370 0.000 2.204 23 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 23 E C 1.846 178.330 176.600 -0.193 0.000 0.989 23 E CA 0.949 57.175 56.400 -0.289 0.000 0.824 23 E CB -0.229 29.294 29.700 -0.294 0.000 0.756 23 E HN 0.330 nan 8.360 nan 0.000 0.477 24 A N 1.904 124.623 122.820 -0.168 0.000 1.877 24 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 24 A C 2.516 179.980 177.584 -0.200 0.000 1.186 24 A CA 1.795 53.755 52.037 -0.128 0.000 0.620 24 A CB -0.834 18.143 19.000 -0.039 0.000 0.822 24 A HN 0.364 nan 8.150 nan 0.000 0.443 25 A N -0.191 122.496 122.820 -0.223 0.000 1.873 25 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 25 A C 2.539 179.940 177.584 -0.306 0.000 1.186 25 A CA 2.071 53.871 52.037 -0.394 0.000 0.616 25 A CB -1.156 17.663 19.000 -0.302 0.000 0.823 25 A HN 1.072 nan 8.150 nan 0.000 0.442 26 A N 0.146 122.836 122.820 -0.217 0.000 1.859 26 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 26 A C 2.566 180.060 177.584 -0.151 0.000 1.198 26 A CA 2.775 54.709 52.037 -0.172 0.000 0.629 26 A CB -1.335 17.578 19.000 -0.145 0.000 0.830 26 A HN 1.181 nan 8.150 nan 0.000 0.446 27 A N -0.249 122.485 122.820 -0.143 0.000 1.849 27 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 27 A C 2.608 180.119 177.584 -0.121 0.000 1.202 27 A CA 3.066 55.036 52.037 -0.111 0.000 0.629 27 A CB -1.424 17.514 19.000 -0.103 0.000 0.834 27 A HN 1.336 nan 8.150 nan 0.000 0.447 28 A N -0.829 121.887 122.820 -0.173 0.000 1.869 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 28 A C 2.097 179.572 177.584 -0.182 0.000 1.203 28 A CA 2.082 54.004 52.037 -0.191 0.000 0.638 28 A CB -0.820 18.005 19.000 -0.293 0.000 0.831 28 A HN 0.456 nan 8.150 nan 0.000 0.450 29 L N -0.613 120.449 121.223 -0.268 0.000 2.012 29 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 29 L C 2.424 179.293 176.870 -0.001 0.000 1.073 29 L CA 2.312 56.978 54.840 -0.289 0.000 0.748 29 L CB -0.693 41.064 42.059 -0.502 0.000 0.891 29 L HN 0.369 nan 8.230 nan 0.000 0.431 30 K N -0.069 120.321 120.400 -0.017 0.000 2.001 30 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 30 K C 1.803 178.431 176.600 0.046 0.000 1.050 30 K CA 1.578 57.887 56.287 0.037 0.000 0.934 30 K CB -0.134 32.362 32.500 -0.006 0.000 0.718 30 K HN 0.178 nan 8.250 nan 0.000 0.443 31 K N 0.383 120.789 120.400 0.009 0.000 2.589 31 K HA -0.095 4.225 4.320 -0.000 0.000 0.195 31 K C 0.741 177.363 176.600 0.035 0.000 1.040 31 K CA 0.645 56.938 56.287 0.010 0.000 0.950 31 K CB 0.170 32.662 32.500 -0.014 0.000 0.781 31 K HN -0.012 nan 8.250 nan 0.000 0.486 32 K N -0.433 120.020 120.400 0.090 0.000 2.478 32 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 32 K C 0.560 177.252 176.600 0.153 0.000 1.033 32 K CA 0.259 56.631 56.287 0.142 0.000 1.091 32 K CB 1.290 33.926 32.500 0.228 0.000 0.844 32 K HN 0.290 nan 8.250 nan 0.000 0.507 33 G N 1.163 110.024 108.800 0.102 0.000 2.148 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 33 G C -0.358 174.553 174.900 0.017 0.000 0.981 33 G CA 0.087 45.203 45.100 0.026 0.000 0.670 33 G HN 0.198 nan 8.290 nan 0.000 0.528 34 W N 0.753 122.013 121.300 -0.067 0.000 2.313 34 W HA 0.617 5.277 4.660 -0.000 0.000 0.328 34 W C 0.746 177.229 176.519 -0.059 0.000 1.197 34 W CA -0.581 56.722 57.345 -0.071 0.000 1.235 34 W CB 0.679 30.095 29.460 -0.073 0.000 1.158 34 W HN 0.111 nan 8.180 nan 0.000 0.578 35 E N 1.337 121.654 120.200 0.195 0.000 2.146 35 E HA 0.329 4.679 4.350 -0.000 0.000 0.282 35 E C -1.016 175.663 176.600 0.132 0.000 0.989 35 E CA -0.547 55.919 56.400 0.110 0.000 0.799 35 E CB 1.353 31.086 29.700 0.054 0.000 1.088 35 E HN 0.067 nan 8.360 nan 0.000 0.397 36 V N 4.352 124.311 119.914 0.074 0.000 2.417 36 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 36 V C -0.160 175.943 176.094 0.016 0.000 1.024 36 V CA -0.708 61.612 62.300 0.034 0.000 0.861 36 V CB 1.582 33.395 31.823 -0.017 0.000 0.985 36 V HN 0.380 nan 8.190 nan 0.000 0.436 37 V N 4.055 123.976 119.914 0.012 0.000 2.680 37 V HA 0.568 4.687 4.120 -0.000 0.000 0.309 37 V C -0.236 175.845 176.094 -0.022 0.000 1.052 37 V CA -0.794 61.512 62.300 0.009 0.000 0.908 37 V CB 2.030 33.874 31.823 0.034 0.000 1.001 37 V HN 0.894 nan 8.190 nan 0.000 0.431 38 E N 1.099 121.286 120.200 -0.022 0.000 2.249 38 E HA 0.702 5.052 4.350 -0.000 0.000 0.263 38 E C -0.934 175.635 176.600 -0.051 0.000 0.950 38 E CA -0.681 55.687 56.400 -0.053 0.000 0.827 38 E CB 2.050 31.723 29.700 -0.046 0.000 1.220 38 E HN 0.596 nan 8.360 nan 0.000 0.411 39 S N 1.435 117.068 115.700 -0.112 0.000 2.293 39 S HA 0.055 4.525 4.470 -0.000 0.000 0.154 39 S C -1.184 173.320 174.600 -0.160 0.000 1.602 39 S CA -0.561 57.550 58.200 -0.148 0.000 1.260 39 S CB 0.271 63.292 63.200 -0.299 0.000 1.270 39 S HN 0.425 nan 8.310 nan 0.000 0.416 40 D N 3.381 123.756 120.400 -0.042 0.000 2.713 40 D HA 0.166 4.806 4.640 -0.000 0.000 0.229 40 D C 1.561 177.893 176.300 0.053 0.000 1.136 40 D CA -0.312 53.706 54.000 0.029 0.000 1.010 40 D CB -0.233 40.631 40.800 0.108 0.000 1.084 40 D HN 0.440 nan 8.370 nan 0.000 0.495 41 L N 1.176 122.368 121.223 -0.051 0.000 2.166 41 L HA -0.363 3.977 4.340 -0.000 0.000 0.228 41 L C 1.720 178.606 176.870 0.026 0.000 1.101 41 L CA 1.730 56.536 54.840 -0.057 0.000 0.821 41 L CB -0.872 41.058 42.059 -0.215 0.000 0.908 41 L HN 0.389 nan 8.230 nan 0.000 0.447 42 Y N -0.605 119.735 120.300 0.068 0.000 2.133 42 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 42 Y C 2.649 178.595 175.900 0.077 0.000 1.134 42 Y CA 1.450 59.597 58.100 0.079 0.000 1.133 42 Y CB -0.572 37.932 38.460 0.073 0.000 0.987 42 Y HN 0.139 nan 8.280 nan 0.000 0.502 43 A N -0.141 122.819 122.820 0.233 0.000 1.933 43 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 43 A C 2.102 179.760 177.584 0.123 0.000 1.175 43 A CA 1.924 54.052 52.037 0.152 0.000 0.628 43 A CB -0.807 18.273 19.000 0.132 0.000 0.814 43 A HN 0.492 nan 8.150 nan 0.000 0.444 44 M N -0.897 118.779 119.600 0.128 0.000 2.619 44 M HA 0.009 4.489 4.480 -0.000 0.000 0.251 44 M C 0.569 176.947 176.300 0.130 0.000 1.106 44 M CA 0.616 55.995 55.300 0.132 0.000 1.086 44 M CB -0.573 32.130 32.600 0.172 0.000 1.465 44 M HN 0.621 nan 8.290 nan 0.000 0.506 45 N N 1.428 120.196 118.700 0.115 0.000 2.667 45 N HA -0.221 4.519 4.740 -0.000 0.000 0.263 45 N C -0.792 174.761 175.510 0.072 0.000 1.038 45 N CA -0.372 52.721 53.050 0.073 0.000 0.749 45 N CB -0.519 38.000 38.487 0.053 0.000 0.892 45 N HN 0.246 nan 8.380 nan 0.000 0.546 46 F N 2.142 122.065 119.950 -0.045 0.000 2.484 46 F HA 0.138 4.665 4.527 -0.000 0.000 0.360 46 F C 0.909 176.690 175.800 -0.032 0.000 1.101 46 F CA -0.211 57.780 58.000 -0.015 0.000 1.251 46 F CB 0.449 39.453 39.000 0.008 0.000 1.132 46 F HN 0.220 nan 8.300 nan 0.000 0.570 47 N N 7.786 126.032 118.700 -0.757 0.000 2.406 47 N HA 0.189 4.929 4.740 -0.000 0.000 0.251 47 N C -2.031 173.185 175.510 -0.490 0.000 1.069 47 N CA -1.555 51.201 53.050 -0.491 0.000 0.947 47 N CB 1.082 39.315 38.487 -0.423 0.000 1.111 47 N HN 0.382 nan 8.380 nan 0.000 0.497 48 P HA 0.124 nan 4.420 nan 0.000 0.257 48 P C 0.071 177.397 177.300 0.043 0.000 1.241 48 P CA 0.270 63.458 63.100 0.148 0.000 0.816 48 P CB 0.558 32.353 31.700 0.157 0.000 1.150 49 I N 2.689 123.238 120.570 -0.034 0.000 2.325 49 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 49 I C 1.185 177.258 176.117 -0.074 0.000 1.019 49 I CA -1.352 59.919 61.300 -0.048 0.000 1.302 49 I CB 1.142 39.115 38.000 -0.046 0.000 1.401 49 I HN -0.156 nan 8.210 nan 0.000 0.485 50 I N 4.250 124.743 120.570 -0.128 0.000 2.588 50 I HA 0.431 4.601 4.170 -0.000 0.000 0.283 50 I C 0.310 176.365 176.117 -0.102 0.000 1.119 50 I CA 0.338 61.504 61.300 -0.224 0.000 1.419 50 I CB 0.820 38.407 38.000 -0.688 0.000 1.394 50 I HN 0.681 nan 8.210 nan 0.000 0.562 51 S N 4.528 120.256 115.700 0.048 0.000 2.671 51 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 51 S C 0.389 175.082 174.600 0.154 0.000 1.165 51 S CA -1.187 57.057 58.200 0.073 0.000 0.822 51 S CB 1.858 65.056 63.200 -0.003 0.000 1.150 51 S HN 0.792 nan 8.310 nan 0.000 0.479 52 R N 0.273 120.700 120.500 -0.123 0.000 2.313 52 R HA 0.225 4.565 4.340 -0.000 0.000 0.199 52 R C 1.083 177.312 176.300 -0.119 0.000 0.958 52 R CA 0.197 56.093 56.100 -0.340 0.000 1.047 52 R CB -0.351 29.414 30.300 -0.891 0.000 0.955 52 R HN 0.531 nan 8.270 nan 0.000 0.481 53 K N 0.950 121.320 120.400 -0.049 0.000 2.459 53 K HA -0.031 4.289 4.320 -0.000 0.000 0.193 53 K C 0.430 177.042 176.600 0.020 0.000 1.030 53 K CA 0.409 56.679 56.287 -0.029 0.000 1.026 53 K CB 0.291 32.768 32.500 -0.037 0.000 0.809 53 K HN 0.060 nan 8.250 nan 0.000 0.504 54 D N 0.409 120.862 120.400 0.088 0.000 2.348 54 D HA -0.035 4.604 4.640 -0.000 0.000 0.216 54 D C -0.200 176.154 176.300 0.091 0.000 0.970 54 D CA 0.772 54.846 54.000 0.124 0.000 0.889 54 D CB 0.183 41.147 40.800 0.274 0.000 0.912 54 D HN 0.083 nan 8.370 nan 0.000 0.524 55 I N 0.683 121.294 120.570 0.068 0.000 2.328 55 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 55 I C 0.559 176.687 176.117 0.018 0.000 1.012 55 I CA -0.380 60.955 61.300 0.058 0.000 1.195 55 I CB 1.451 39.489 38.000 0.064 0.000 1.350 55 I HN -0.251 nan 8.210 nan 0.000 0.464 56 T N 2.546 117.117 114.554 0.029 0.000 4.313 56 T HA 0.701 5.051 4.350 -0.000 0.000 0.272 56 T C 0.345 174.972 174.700 -0.122 0.000 1.298 56 T CA -0.192 61.898 62.100 -0.017 0.000 1.124 56 T CB -0.665 68.217 68.868 0.024 0.000 1.352 56 T HN 0.932 nan 8.240 nan 0.000 1.013 57 G N 1.724 110.445 108.800 -0.131 0.000 2.324 57 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 57 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 57 G C -1.336 173.491 174.900 -0.122 0.000 1.297 57 G CA -0.982 43.999 45.100 -0.198 0.000 0.853 57 G HN 0.708 nan 8.290 nan 0.000 0.535 58 K N 0.155 120.488 120.400 -0.112 0.000 2.401 58 K HA 0.531 4.851 4.320 -0.000 0.000 0.278 58 K C 0.247 176.833 176.600 -0.025 0.000 1.018 58 K CA -0.372 55.880 56.287 -0.059 0.000 0.981 58 K CB 0.894 33.366 32.500 -0.047 0.000 0.933 58 K HN 0.403 nan 8.250 nan 0.000 0.477 59 L N 3.431 124.656 121.223 0.004 0.000 2.417 59 L HA 0.092 4.432 4.340 -0.000 0.000 0.268 59 L C 1.634 178.540 176.870 0.060 0.000 1.158 59 L CA -0.483 54.392 54.840 0.059 0.000 0.819 59 L CB 0.739 42.857 42.059 0.097 0.000 1.112 59 L HN 0.902 nan 8.230 nan 0.000 0.458 60 K N 0.485 120.930 120.400 0.076 0.000 2.555 60 K HA -0.047 4.273 4.320 -0.000 0.000 0.193 60 K C -0.299 176.336 176.600 0.058 0.000 1.032 60 K CA 0.858 57.177 56.287 0.055 0.000 1.004 60 K CB 0.250 32.778 32.500 0.046 0.000 0.804 60 K HN 0.603 nan 8.250 nan 0.000 0.496 61 D N 0.204 120.656 120.400 0.088 0.000 2.914 61 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 61 D C -2.519 173.860 176.300 0.131 0.000 1.405 61 D CA -1.080 52.972 54.000 0.087 0.000 0.900 61 D CB 1.378 42.219 40.800 0.070 0.000 1.518 61 D HN -0.140 nan 8.370 nan 0.000 0.548 62 P HA 0.065 nan 4.420 nan 0.000 0.230 62 P C 1.043 178.394 177.300 0.085 0.000 1.158 62 P CA 0.592 63.745 63.100 0.087 0.000 0.769 62 P CB 0.468 32.188 31.700 0.033 0.000 0.807 63 A N -0.664 122.202 122.820 0.076 0.000 1.975 63 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 63 A C 1.308 178.941 177.584 0.081 0.000 1.170 63 A CA 0.978 53.053 52.037 0.063 0.000 0.656 63 A CB -0.686 18.340 19.000 0.044 0.000 0.821 63 A HN 0.186 nan 8.150 nan 0.000 0.449 64 N N -0.866 117.894 118.700 0.098 0.000 2.752 64 N HA 0.250 4.990 4.740 -0.000 0.000 0.260 64 N C -1.117 174.469 175.510 0.128 0.000 1.562 64 N CA -0.571 52.536 53.050 0.095 0.000 0.788 64 N CB -0.004 38.514 38.487 0.053 0.000 1.192 64 N HN 0.134 nan 8.380 nan 0.000 0.503 65 F N 1.807 121.778 119.950 0.035 0.000 2.543 65 F HA 0.302 4.829 4.527 -0.000 0.000 0.375 65 F C -0.108 175.731 175.800 0.066 0.000 1.075 65 F CA 0.347 58.376 58.000 0.048 0.000 1.225 65 F CB 0.535 39.567 39.000 0.053 0.000 1.099 65 F HN 0.350 nan 8.300 nan 0.000 0.561 66 Q N 6.250 125.626 119.800 -0.706 0.000 2.320 66 Q HA 0.076 4.416 4.340 -0.000 0.000 0.268 66 Q C -0.103 175.438 176.000 -0.764 0.000 1.023 66 Q CA -0.675 54.786 55.803 -0.571 0.000 0.744 66 Q CB 1.608 30.214 28.738 -0.219 0.000 1.246 66 Q HN 0.905 nan 8.270 nan 0.000 0.462 67 Y N 5.218 125.015 120.300 -0.840 0.000 2.128 67 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 67 Y C -1.074 174.734 175.900 -0.153 0.000 1.154 67 Y CA 2.163 59.995 58.100 -0.447 0.000 1.149 67 Y CB -0.504 37.874 38.460 -0.136 0.000 0.976 67 Y HN 0.600 nan 8.280 nan 0.000 0.505 68 P HA -0.258 nan 4.420 nan 0.000 0.212 68 P C 1.535 178.782 177.300 -0.089 0.000 1.178 68 P CA 2.722 65.833 63.100 0.018 0.000 0.915 68 P CB -0.373 31.391 31.700 0.106 0.000 0.788 69 A N -0.053 122.715 122.820 -0.085 0.000 1.883 69 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 69 A C 2.197 179.724 177.584 -0.094 0.000 1.186 69 A CA 1.787 53.778 52.037 -0.076 0.000 0.624 69 A CB -1.240 17.726 19.000 -0.058 0.000 0.822 69 A HN 0.134 nan 8.150 nan 0.000 0.444 70 E N 0.322 120.436 120.200 -0.145 0.000 2.072 70 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 70 E C 2.503 179.041 176.600 -0.104 0.000 0.985 70 E CA 1.548 57.909 56.400 -0.066 0.000 0.801 70 E CB -0.533 29.203 29.700 0.060 0.000 0.750 70 E HN 0.790 nan 8.360 nan 0.000 0.452 71 S N 0.745 116.269 115.700 -0.294 0.000 2.383 71 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 71 S C 2.283 176.823 174.600 -0.100 0.000 1.026 71 S CA 1.064 59.080 58.200 -0.307 0.000 0.981 71 S CB -0.589 62.195 63.200 -0.692 0.000 0.818 71 S HN 0.028 nan 8.310 nan 0.000 0.472 72 V N 1.577 121.441 119.914 -0.084 0.000 2.427 72 V HA -0.037 4.083 4.120 -0.000 0.000 0.248 72 V C 2.413 178.532 176.094 0.041 0.000 1.051 72 V CA 1.548 63.843 62.300 -0.010 0.000 1.048 72 V CB -0.756 31.029 31.823 -0.065 0.000 0.666 72 V HN 0.475 nan 8.190 nan 0.000 0.456 73 L N 0.723 121.949 121.223 0.005 0.000 2.156 73 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 73 L C 2.380 179.268 176.870 0.030 0.000 1.095 73 L CA 2.081 56.930 54.840 0.014 0.000 0.770 73 L CB -0.830 41.240 42.059 0.017 0.000 0.914 73 L HN 0.191 nan 8.230 nan 0.000 0.439 74 A N -1.077 121.773 122.820 0.050 0.000 1.873 74 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 74 A C 2.294 179.903 177.584 0.041 0.000 1.186 74 A CA 1.734 53.819 52.037 0.080 0.000 0.616 74 A CB -1.218 17.830 19.000 0.079 0.000 0.823 74 A HN 0.605 nan 8.150 nan 0.000 0.442 75 Y N 0.942 121.203 120.300 -0.064 0.000 2.224 75 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 75 Y C 2.166 178.015 175.900 -0.085 0.000 1.146 75 Y CA 2.157 60.212 58.100 -0.075 0.000 1.182 75 Y CB -0.220 38.206 38.460 -0.057 0.000 0.983 75 Y HN 0.280 nan 8.280 nan 0.000 0.524 76 K N 0.019 120.319 120.400 -0.167 0.000 2.025 76 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 76 K C 1.773 178.210 176.600 -0.272 0.000 1.049 76 K CA 1.927 58.060 56.287 -0.257 0.000 0.933 76 K CB -0.177 32.260 32.500 -0.105 0.000 0.714 76 K HN 0.454 nan 8.250 nan 0.000 0.438 77 E N -0.497 119.561 120.200 -0.237 0.000 2.478 77 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 77 E C 0.387 176.651 176.600 -0.559 0.000 1.045 77 E CA 0.263 56.466 56.400 -0.327 0.000 0.868 77 E CB 0.512 30.064 29.700 -0.246 0.000 0.885 77 E HN 0.463 nan 8.360 nan 0.000 0.505 78 G N 2.036 110.563 108.800 -0.456 0.000 2.255 78 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.239 78 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.239 78 G C -0.080 174.608 174.900 -0.354 0.000 1.083 78 G CA -0.252 44.620 45.100 -0.379 0.000 0.826 78 G HN 0.339 nan 8.290 nan 0.000 0.493 79 H N -0.752 118.304 119.070 -0.022 0.000 2.510 79 H HA 0.339 4.895 4.556 -0.000 0.000 0.266 79 H C 1.263 176.596 175.328 0.008 0.000 1.146 79 H CA -0.405 55.639 56.048 -0.007 0.000 0.993 79 H CB 0.205 29.963 29.762 -0.007 0.000 1.727 79 H HN 0.409 nan 8.280 nan 0.000 0.590 80 L N 0.750 122.035 121.223 0.102 0.000 2.418 80 L HA 0.148 4.488 4.340 -0.000 0.000 0.265 80 L C 1.058 177.970 176.870 0.070 0.000 1.143 80 L CA -0.364 54.526 54.840 0.084 0.000 0.809 80 L CB 0.964 43.069 42.059 0.076 0.000 1.124 80 L HN 0.104 nan 8.230 nan 0.000 0.456 81 S N 2.121 117.859 115.700 0.063 0.000 2.546 81 S HA 0.037 4.507 4.470 -0.000 0.000 0.290 81 S C -1.492 173.133 174.600 0.041 0.000 1.290 81 S CA -0.986 57.241 58.200 0.044 0.000 1.069 81 S CB 0.753 63.972 63.200 0.031 0.000 0.846 81 S HN 0.363 nan 8.310 nan 0.000 0.495 82 P HA -0.183 nan 4.420 nan 0.000 0.218 82 P C 1.022 178.353 177.300 0.051 0.000 1.150 82 P CA 1.417 64.540 63.100 0.039 0.000 0.841 82 P CB 0.010 31.729 31.700 0.031 0.000 0.784 83 D N -1.092 119.338 120.400 0.050 0.000 2.234 83 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 83 D C 1.871 178.261 176.300 0.150 0.000 0.962 83 D CA 0.913 54.965 54.000 0.088 0.000 0.855 83 D CB -1.021 39.797 40.800 0.030 0.000 0.951 83 D HN 0.211 nan 8.370 nan 0.000 0.500 84 I N 0.502 121.134 120.570 0.103 0.000 2.193 84 I HA -0.204 3.965 4.170 -0.000 0.000 0.240 84 I C 2.554 178.697 176.117 0.043 0.000 1.084 84 I CA 0.537 61.899 61.300 0.103 0.000 1.365 84 I CB -0.083 37.955 38.000 0.063 0.000 1.064 84 I HN -0.121 nan 8.210 nan 0.000 0.410 85 V N 1.314 121.242 119.914 0.022 0.000 2.380 85 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 85 V C 2.703 178.812 176.094 0.026 0.000 1.063 85 V CA 2.021 64.317 62.300 -0.007 0.000 1.055 85 V CB -1.134 30.697 31.823 0.012 0.000 0.657 85 V HN 0.513 nan 8.190 nan 0.000 0.455 86 A N -0.431 122.431 122.820 0.071 0.000 1.933 86 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 86 A C 2.204 179.864 177.584 0.126 0.000 1.175 86 A CA 1.608 53.702 52.037 0.095 0.000 0.628 86 A CB -0.334 18.731 19.000 0.108 0.000 0.814 86 A HN 0.544 nan 8.150 nan 0.000 0.444 87 E N 0.052 120.347 120.200 0.159 0.000 2.152 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 87 E C 2.042 178.755 176.600 0.188 0.000 0.983 87 E CA 0.991 57.527 56.400 0.228 0.000 0.818 87 E CB -0.412 29.460 29.700 0.286 0.000 0.758 87 E HN 0.775 nan 8.360 nan 0.000 0.467 88 Q N 0.382 120.205 119.800 0.038 0.000 2.297 88 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 88 Q C 1.844 177.917 176.000 0.121 0.000 0.962 88 Q CA 0.710 56.461 55.803 -0.086 0.000 0.879 88 Q CB 0.052 28.385 28.738 -0.675 0.000 0.947 88 Q HN 0.168 nan 8.270 nan 0.000 0.462 89 K N 0.566 121.034 120.400 0.114 0.000 2.243 89 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 89 K C 1.787 178.488 176.600 0.169 0.000 1.051 89 K CA 0.486 56.860 56.287 0.145 0.000 0.970 89 K CB 0.230 32.790 32.500 0.100 0.000 0.755 89 K HN 0.050 nan 8.250 nan 0.000 0.465 90 K N 0.854 121.360 120.400 0.177 0.000 2.097 90 K HA -0.067 4.252 4.320 -0.000 0.000 0.205 90 K C 2.004 178.726 176.600 0.202 0.000 1.050 90 K CA 0.935 57.324 56.287 0.171 0.000 0.938 90 K CB -0.021 32.584 32.500 0.175 0.000 0.718 90 K HN 0.061 nan 8.250 nan 0.000 0.442 91 L N 0.929 122.315 121.223 0.270 0.000 2.027 91 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 91 L C 2.061 179.064 176.870 0.222 0.000 1.074 91 L CA 1.347 56.342 54.840 0.258 0.000 0.745 91 L CB -0.272 41.990 42.059 0.338 0.000 0.898 91 L HN 0.172 nan 8.230 nan 0.000 0.433 92 E N -0.131 120.250 120.200 0.301 0.000 2.265 92 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 92 E C 1.983 178.682 176.600 0.166 0.000 0.996 92 E CA 0.914 57.465 56.400 0.251 0.000 0.832 92 E CB -0.042 29.825 29.700 0.278 0.000 0.756 92 E HN 0.497 nan 8.360 nan 0.000 0.491 93 A N 0.764 123.677 122.820 0.154 0.000 2.115 93 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 93 A C 1.148 178.802 177.584 0.116 0.000 1.169 93 A CA 0.256 52.362 52.037 0.115 0.000 0.787 93 A CB 0.373 19.435 19.000 0.103 0.000 0.858 93 A HN 0.175 nan 8.150 nan 0.000 0.474 94 A N 0.101 123.008 122.820 0.146 0.000 2.301 94 A HA 0.486 4.806 4.320 -0.000 0.000 0.298 94 A C 0.223 177.940 177.584 0.222 0.000 1.185 94 A CA -0.325 51.817 52.037 0.176 0.000 0.830 94 A CB 0.367 19.475 19.000 0.180 0.000 1.112 94 A HN 0.241 nan 8.150 nan 0.000 0.508 95 D N 0.653 121.209 120.400 0.259 0.000 2.240 95 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 95 D C -0.027 176.635 176.300 0.603 0.000 0.963 95 D CA 1.107 55.318 54.000 0.352 0.000 0.863 95 D CB 0.268 41.132 40.800 0.107 0.000 0.973 95 D HN 0.396 nan 8.370 nan 0.000 0.501 96 L N 0.838 122.385 121.223 0.540 0.000 2.385 96 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 96 L C -1.305 175.702 176.870 0.229 0.000 0.990 96 L CA -0.646 54.465 54.840 0.452 0.000 0.821 96 L CB 2.324 44.606 42.059 0.372 0.000 1.279 96 L HN -0.353 nan 8.230 nan 0.000 0.412 97 V N 6.407 126.415 119.914 0.157 0.000 2.407 97 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 97 V C -0.092 175.878 176.094 -0.207 0.000 1.018 97 V CA -0.401 61.852 62.300 -0.078 0.000 0.842 97 V CB 1.379 33.168 31.823 -0.056 0.000 0.996 97 V HN 0.603 nan 8.190 nan 0.000 0.426 98 I N 4.713 125.109 120.570 -0.290 0.000 2.377 98 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 98 I C -0.944 174.961 176.117 -0.354 0.000 0.987 98 I CA -0.290 60.920 61.300 -0.151 0.000 1.185 98 I CB 1.616 39.608 38.000 -0.014 0.000 1.341 98 I HN 0.418 nan 8.210 nan 0.000 0.455 99 F N 4.432 124.408 119.950 0.043 0.000 2.325 99 F HA 0.351 4.878 4.527 -0.000 0.000 0.369 99 F C 0.279 176.203 175.800 0.207 0.000 1.095 99 F CA -0.643 57.401 58.000 0.074 0.000 1.082 99 F CB 1.141 40.216 39.000 0.124 0.000 1.289 99 F HN 0.386 nan 8.300 nan 0.000 0.462 100 Q N 5.252 125.194 119.800 0.236 0.000 2.278 100 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 100 Q C -1.191 174.998 176.000 0.316 0.000 0.928 100 Q CA -0.376 55.512 55.803 0.141 0.000 0.932 100 Q CB 0.815 29.567 28.738 0.025 0.000 1.221 100 Q HN 0.491 nan 8.270 nan 0.000 0.434 101 F N 1.399 121.345 119.950 -0.005 0.000 2.793 101 F HA 0.650 5.177 4.527 0.000 0.000 0.316 101 F C -3.108 172.700 175.800 0.014 0.000 1.147 101 F CA -2.004 56.017 58.000 0.035 0.000 0.930 101 F CB 0.734 39.755 39.000 0.034 0.000 1.277 101 F HN 0.358 nan 8.300 nan 0.000 0.443 102 P HA 0.334 nan 4.420 nan 0.000 0.286 102 P C -0.995 176.352 177.300 0.078 0.000 1.261 102 P CA -0.249 62.858 63.100 0.011 0.000 0.821 102 P CB 2.255 34.021 31.700 0.110 0.000 1.013 103 L N 3.281 124.459 121.223 -0.074 0.000 2.462 103 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 103 L C 0.059 176.943 176.870 0.022 0.000 1.166 103 L CA 1.009 55.848 54.840 -0.002 0.000 0.880 103 L CB -0.251 41.705 42.059 -0.172 0.000 1.142 103 L HN 0.322 nan 8.230 nan 0.000 0.473 104 Q N 4.912 124.776 119.800 0.107 0.000 2.290 104 Q HA 0.195 4.535 4.340 -0.000 0.000 0.269 104 Q C -1.193 174.933 176.000 0.210 0.000 1.016 104 Q CA -0.607 55.228 55.803 0.053 0.000 0.754 104 Q CB 1.097 29.902 28.738 0.110 0.000 1.247 104 Q HN 0.774 nan 8.270 nan 0.000 0.451 105 W N 2.967 124.384 121.300 0.196 0.000 5.963 105 W HA -0.288 4.372 4.660 -0.000 0.000 0.400 105 W C -0.527 176.233 176.519 0.402 0.000 1.530 105 W CA -0.032 57.474 57.345 0.268 0.000 1.004 105 W CB -1.537 28.010 29.460 0.146 0.000 2.706 105 W HN 0.883 nan 8.180 nan 0.000 1.495 106 F N -1.599 118.470 119.950 0.197 0.000 3.006 106 F HA -0.228 4.299 4.527 -0.000 0.000 0.289 106 F C 1.244 177.138 175.800 0.157 0.000 0.772 106 F CA 1.664 59.764 58.000 0.167 0.000 1.162 106 F CB -1.586 37.518 39.000 0.174 0.000 1.382 106 F HN 0.318 nan 8.300 nan 0.000 0.406 107 G N -1.273 107.701 108.800 0.289 0.000 2.731 107 G HA2 0.599 4.559 3.960 -0.000 0.000 0.309 107 G HA3 0.599 4.559 3.960 -0.000 0.000 0.309 107 G C -0.784 174.233 174.900 0.195 0.000 1.273 107 G CA -0.092 45.136 45.100 0.213 0.000 0.798 107 G HN 0.704 nan 8.290 nan 0.000 0.509 108 V N -1.211 118.733 119.914 0.050 0.000 2.834 108 V HA 0.651 4.771 4.120 -0.000 0.000 0.301 108 V C -2.327 173.741 176.094 -0.043 0.000 1.066 108 V CA -1.753 60.444 62.300 -0.172 0.000 1.052 108 V CB 0.886 32.449 31.823 -0.433 0.000 1.021 108 V HN 0.463 nan 8.190 nan 0.000 0.480 109 P HA 0.184 nan 4.420 nan 0.000 0.268 109 P C 0.758 178.067 177.300 0.015 0.000 1.208 109 P CA 0.686 63.815 63.100 0.048 0.000 0.777 109 P CB 0.701 32.449 31.700 0.080 0.000 0.875 110 A N 3.141 125.997 122.820 0.059 0.000 1.908 110 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 110 A C 2.060 179.655 177.584 0.018 0.000 1.181 110 A CA 1.609 53.671 52.037 0.043 0.000 0.627 110 A CB -1.546 17.488 19.000 0.056 0.000 0.818 110 A HN 0.673 nan 8.150 nan 0.000 0.445 111 I N -1.039 119.525 120.570 -0.011 0.000 2.335 111 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 111 I C 2.173 178.265 176.117 -0.041 0.000 1.129 111 I CA 1.464 62.740 61.300 -0.041 0.000 1.402 111 I CB 0.029 37.888 38.000 -0.236 0.000 1.069 111 I HN 0.395 nan 8.210 nan 0.000 0.424 112 L N 0.725 121.878 121.223 -0.118 0.000 2.162 112 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 112 L C 2.243 179.021 176.870 -0.153 0.000 1.086 112 L CA 1.701 56.392 54.840 -0.249 0.000 0.778 112 L CB -0.888 40.941 42.059 -0.383 0.000 0.928 112 L HN 0.036 nan 8.230 nan 0.000 0.446 113 K N 0.270 120.655 120.400 -0.024 0.000 2.032 113 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 113 K C 2.011 178.672 176.600 0.102 0.000 1.048 113 K CA 1.789 58.131 56.287 0.091 0.000 0.927 113 K CB -1.207 31.326 32.500 0.054 0.000 0.712 113 K HN 0.368 nan 8.250 nan 0.000 0.441 114 G N -0.772 108.082 108.800 0.091 0.000 2.470 114 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 114 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 114 G C 1.424 176.459 174.900 0.225 0.000 1.121 114 G CA 0.690 45.870 45.100 0.134 0.000 0.766 114 G HN 0.529 nan 8.290 nan 0.000 0.553 115 W N 0.739 122.000 121.300 -0.064 0.000 2.381 115 W HA 0.096 4.756 4.660 0.000 0.000 0.301 115 W C 1.998 178.384 176.519 -0.221 0.000 1.205 115 W CA 0.946 58.130 57.345 -0.270 0.000 1.285 115 W CB -0.240 28.783 29.460 -0.729 0.000 1.133 115 W HN 0.116 nan 8.180 nan 0.000 0.521 116 F N 1.313 121.185 119.950 -0.130 0.000 2.113 116 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 116 F C 2.358 177.999 175.800 -0.266 0.000 1.103 116 F CA 2.118 59.809 58.000 -0.515 0.000 1.248 116 F CB -1.266 37.445 39.000 -0.482 0.000 0.999 116 F HN -0.051 nan 8.300 nan 0.000 0.475 117 E N -0.206 120.048 120.200 0.090 0.000 2.160 117 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 117 E C 2.189 178.861 176.600 0.120 0.000 0.991 117 E CA 1.109 57.556 56.400 0.077 0.000 0.810 117 E CB -0.203 29.503 29.700 0.010 0.000 0.742 117 E HN 0.430 nan 8.360 nan 0.000 0.466 118 R N 0.026 120.581 120.500 0.092 0.000 2.189 118 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 118 R C 2.186 178.546 176.300 0.100 0.000 1.012 118 R CA 0.428 56.621 56.100 0.155 0.000 1.015 118 R CB 0.356 30.766 30.300 0.182 0.000 0.938 118 R HN 0.060 nan 8.270 nan 0.000 0.472 119 V N 0.112 119.980 119.914 -0.077 0.000 2.685 119 V HA 0.004 4.124 4.120 -0.000 0.000 0.244 119 V C 0.709 177.008 176.094 0.341 0.000 1.054 119 V CA 0.784 63.034 62.300 -0.083 0.000 1.076 119 V CB -0.171 31.275 31.823 -0.628 0.000 0.725 119 V HN 0.033 nan 8.190 nan 0.000 0.467 120 F N 1.649 121.661 119.950 0.102 0.000 2.651 120 F HA 0.352 4.879 4.527 0.000 0.000 0.369 120 F C 0.580 176.579 175.800 0.332 0.000 1.187 120 F CA -1.099 57.090 58.000 0.317 0.000 1.335 120 F CB -1.310 37.864 39.000 0.289 0.000 1.707 120 F HN 0.038 nan 8.300 nan 0.000 0.637 121 I N 0.457 121.277 120.570 0.418 0.000 2.575 121 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 121 I C 1.372 177.524 176.117 0.058 0.000 1.085 121 I CA -0.422 61.018 61.300 0.232 0.000 1.403 121 I CB 0.587 38.611 38.000 0.038 0.000 1.409 121 I HN 0.369 nan 8.210 nan 0.000 0.557 122 G N 3.100 111.867 108.800 -0.056 0.000 2.670 122 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.233 122 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.233 122 G C 0.689 175.293 174.900 -0.493 0.000 1.251 122 G CA -0.000 44.709 45.100 -0.651 0.000 0.849 122 G HN 0.876 nan 8.290 nan 0.000 0.588 123 E N -0.728 119.120 120.200 -0.587 0.000 4.586 123 E HA -0.295 4.055 4.350 -0.000 0.000 0.271 123 E C 1.155 177.578 176.600 -0.296 0.000 0.767 123 E CA 2.146 58.359 56.400 -0.312 0.000 1.491 123 E CB -1.211 28.470 29.700 -0.032 0.000 1.758 123 E HN 0.564 nan 8.360 nan 0.000 0.398 124 F N 0.025 119.578 119.950 -0.662 0.000 2.202 124 F HA 0.393 4.920 4.527 -0.000 0.000 0.279 124 F C 2.223 177.700 175.800 -0.537 0.000 1.077 124 F CA 1.904 59.476 58.000 -0.713 0.000 1.193 124 F CB -0.809 37.556 39.000 -1.059 0.000 1.090 124 F HN -0.006 nan 8.300 nan 0.000 0.516 125 A N -1.161 121.227 122.820 -0.720 0.000 2.067 125 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 125 A C -0.376 176.862 177.584 -0.578 0.000 1.156 125 A CA 1.298 52.829 52.037 -0.843 0.000 0.683 125 A CB -1.011 17.847 19.000 -0.237 0.000 0.808 125 A HN 0.712 nan 8.150 nan 0.000 0.455 126 Y N -4.032 115.972 120.300 -0.493 0.000 2.713 126 Y HA 0.653 5.203 4.550 0.000 0.000 0.335 126 Y C -0.843 174.861 175.900 -0.326 0.000 1.222 126 Y CA -0.657 57.196 58.100 -0.411 0.000 1.061 126 Y CB 0.439 38.803 38.460 -0.161 0.000 1.314 126 Y HN 0.068 nan 8.280 nan 0.000 0.453 127 T N 0.147 114.492 114.554 -0.349 0.000 2.957 127 T HA 0.335 4.685 4.350 -0.000 0.000 0.336 127 T C -0.847 173.794 174.700 -0.098 0.000 1.462 127 T CA -0.482 61.382 62.100 -0.393 0.000 1.073 127 T CB 0.515 69.172 68.868 -0.351 0.000 1.319 127 T HN 0.622 nan 8.240 nan 0.000 0.485 128 Y N 1.839 122.125 120.300 -0.022 0.000 2.421 128 Y HA 0.200 4.750 4.550 -0.000 0.000 0.292 128 Y C 2.557 178.456 175.900 -0.001 0.000 1.136 128 Y CA 0.910 59.013 58.100 0.005 0.000 1.255 128 Y CB -1.091 37.410 38.460 0.068 0.000 0.991 128 Y HN 0.752 nan 8.280 nan 0.000 0.552 129 A N -0.195 122.677 122.820 0.087 0.000 1.975 129 A HA 0.435 4.755 4.320 -0.000 0.000 0.215 129 A C 1.506 179.069 177.584 -0.035 0.000 1.170 129 A CA 0.761 52.819 52.037 0.036 0.000 0.656 129 A CB -0.473 18.528 19.000 0.003 0.000 0.821 129 A HN 0.197 nan 8.150 nan 0.000 0.449 130 A N 0.175 122.926 122.820 -0.115 0.000 2.938 130 A HA 0.697 5.017 4.320 -0.000 0.000 0.344 130 A C -0.041 177.354 177.584 -0.316 0.000 1.142 130 A CA -0.442 51.483 52.037 -0.187 0.000 0.841 130 A CB -0.246 18.629 19.000 -0.209 0.000 1.083 130 A HN 0.379 nan 8.150 nan 0.000 0.479 131 M N 0.071 119.469 119.600 -0.336 0.000 2.649 131 M HA 0.505 4.985 4.480 -0.000 0.000 0.294 131 M C 0.610 176.588 176.300 -0.536 0.000 1.206 131 M CA -0.611 54.286 55.300 -0.672 0.000 0.928 131 M CB 0.393 32.587 32.600 -0.676 0.000 1.571 131 M HN 0.619 nan 8.290 nan 0.000 0.501 132 Y N 0.689 120.533 120.300 -0.760 0.000 2.292 132 Y HA -0.475 4.074 4.550 -0.000 0.000 0.379 132 Y C 1.794 177.263 175.900 -0.718 0.000 0.919 132 Y CA 2.392 60.004 58.100 -0.814 0.000 2.350 132 Y CB -1.817 36.289 38.460 -0.591 0.000 0.915 132 Y HN 0.877 nan 8.280 nan 0.000 0.694 133 D N -0.279 119.971 120.400 -0.249 0.000 2.263 133 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 133 D C 1.091 177.344 176.300 -0.078 0.000 0.971 133 D CA 2.023 55.986 54.000 -0.063 0.000 0.867 133 D CB -0.354 40.521 40.800 0.126 0.000 0.929 133 D HN 0.548 nan 8.370 nan 0.000 0.492 134 K N 0.364 120.690 120.400 -0.123 0.000 2.404 134 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 134 K C 1.204 177.676 176.600 -0.213 0.000 1.023 134 K CA 0.026 56.239 56.287 -0.124 0.000 1.094 134 K CB 0.664 33.110 32.500 -0.090 0.000 0.841 134 K HN 0.186 nan 8.250 nan 0.000 0.523 135 G N 2.292 110.911 108.800 -0.302 0.000 2.732 135 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.244 135 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.244 135 G C -1.875 172.783 174.900 -0.403 0.000 1.226 135 G CA -0.870 43.982 45.100 -0.414 0.000 0.860 135 G HN -0.080 nan 8.290 nan 0.000 0.583 136 P HA 0.015 nan 4.420 nan 0.000 0.221 136 P C 0.889 177.859 177.300 -0.550 0.000 1.150 136 P CA 0.777 63.492 63.100 -0.641 0.000 0.800 136 P CB 0.123 31.240 31.700 -0.971 0.000 0.787 137 F N -0.259 119.419 119.950 -0.455 0.000 2.660 137 F HA 0.215 4.742 4.527 0.000 0.000 0.302 137 F C 1.882 177.442 175.800 -0.400 0.000 1.103 137 F CA -0.646 57.004 58.000 -0.583 0.000 1.340 137 F CB -1.003 37.307 39.000 -1.149 0.000 1.048 137 F HN -0.087 nan 8.300 nan 0.000 0.551 138 R N -0.871 119.562 120.500 -0.112 0.000 2.170 138 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 138 R C 1.199 177.527 176.300 0.047 0.000 1.145 138 R CA 1.741 57.828 56.100 -0.023 0.000 0.984 138 R CB -1.004 29.271 30.300 -0.041 0.000 0.869 138 R HN 0.072 nan 8.270 nan 0.000 0.455 139 S N -0.142 115.590 115.700 0.053 0.000 2.605 139 S HA 0.141 4.611 4.470 -0.000 0.000 0.217 139 S C -0.147 174.588 174.600 0.226 0.000 0.958 139 S CA -0.036 58.245 58.200 0.136 0.000 0.919 139 S CB 0.191 63.465 63.200 0.123 0.000 0.780 139 S HN 0.304 nan 8.310 nan 0.000 0.507 140 K N 1.392 121.885 120.400 0.155 0.000 2.221 140 K HA 0.488 4.808 4.320 -0.000 0.000 0.243 140 K C -0.640 176.226 176.600 0.443 0.000 0.968 140 K CA -0.635 55.818 56.287 0.278 0.000 0.846 140 K CB 1.412 33.910 32.500 -0.003 0.000 1.141 140 K HN -0.025 nan 8.250 nan 0.000 0.434 141 K N 0.905 121.625 120.400 0.533 0.000 2.324 141 K HA 0.633 4.953 4.320 -0.000 0.000 0.253 141 K C -1.195 175.609 176.600 0.340 0.000 0.932 141 K CA -0.816 55.692 56.287 0.368 0.000 0.799 141 K CB 2.171 34.676 32.500 0.009 0.000 1.154 141 K HN 0.643 nan 8.250 nan 0.000 0.425 142 A N 1.637 124.544 122.820 0.144 0.000 2.423 142 A HA 0.859 5.179 4.320 -0.000 0.000 0.304 142 A C -0.979 176.660 177.584 0.091 0.000 1.104 142 A CA -0.746 51.269 52.037 -0.037 0.000 0.757 142 A CB 1.396 20.102 19.000 -0.490 0.000 1.313 142 A HN 0.436 nan 8.150 nan 0.000 0.423 143 V N -1.116 118.893 119.914 0.159 0.000 3.048 143 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 143 V C -0.982 175.252 176.094 0.233 0.000 1.214 143 V CA -0.669 61.737 62.300 0.177 0.000 0.984 143 V CB 1.335 33.278 31.823 0.200 0.000 1.054 143 V HN 0.784 nan 8.190 nan 0.000 0.430 144 L N 2.103 123.418 121.223 0.152 0.000 2.296 144 L HA 0.714 5.054 4.340 -0.000 0.000 0.286 144 L C 0.237 177.046 176.870 -0.101 0.000 1.023 144 L CA -0.309 54.620 54.840 0.148 0.000 0.812 144 L CB 1.815 43.967 42.059 0.154 0.000 1.223 144 L HN 0.804 nan 8.230 nan 0.000 0.421 145 S N 4.816 120.393 115.700 -0.205 0.000 2.461 145 S HA 0.665 5.135 4.470 -0.000 0.000 0.322 145 S C -0.542 173.686 174.600 -0.620 0.000 1.063 145 S CA -0.481 57.418 58.200 -0.501 0.000 1.120 145 S CB 0.052 62.904 63.200 -0.581 0.000 0.968 145 S HN 0.440 nan 8.310 nan 0.000 0.467 146 I N 4.433 124.604 120.570 -0.666 0.000 2.433 146 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 146 I C 0.414 176.196 176.117 -0.559 0.000 1.001 146 I CA -0.764 60.066 61.300 -0.784 0.000 1.119 146 I CB 2.332 39.883 38.000 -0.749 0.000 1.289 146 I HN 0.547 nan 8.210 nan 0.000 0.438 147 T N 1.207 115.501 114.554 -0.433 0.000 2.945 147 T HA 0.815 5.165 4.350 -0.000 0.000 0.286 147 T C -0.167 174.378 174.700 -0.258 0.000 1.025 147 T CA -0.610 61.319 62.100 -0.284 0.000 1.039 147 T CB 2.001 70.797 68.868 -0.120 0.000 1.068 147 T HN 0.759 nan 8.240 nan 0.000 0.497 148 T N -2.184 112.254 114.554 -0.193 0.000 2.868 148 T HA 0.639 4.989 4.350 -0.000 0.000 0.306 148 T C 1.016 175.709 174.700 -0.012 0.000 1.224 148 T CA -0.349 61.683 62.100 -0.113 0.000 1.012 148 T CB 1.368 70.161 68.868 -0.124 0.000 1.221 148 T HN 0.814 nan 8.240 nan 0.000 0.499 149 G N 0.011 108.828 108.800 0.029 0.000 2.603 149 G HA2 0.448 4.407 3.960 -0.000 0.000 0.214 149 G HA3 0.448 4.407 3.960 -0.000 0.000 0.214 149 G C 0.725 175.706 174.900 0.134 0.000 1.140 149 G CA 0.034 45.178 45.100 0.073 0.000 0.800 149 G HN 1.132 nan 8.290 nan 0.000 0.533 150 G N 0.623 109.539 108.800 0.193 0.000 2.395 150 G HA2 0.429 4.389 3.960 -0.000 0.000 0.283 150 G HA3 0.429 4.389 3.960 -0.000 0.000 0.283 150 G C 0.399 175.470 174.900 0.285 0.000 1.178 150 G CA 0.440 45.699 45.100 0.264 0.000 0.837 150 G HN 0.484 nan 8.290 nan 0.000 0.518 151 S N 0.881 116.645 115.700 0.107 0.000 2.593 151 S HA 0.359 4.829 4.470 -0.000 0.000 0.269 151 S C 1.782 176.260 174.600 -0.204 0.000 1.334 151 S CA 0.149 58.343 58.200 -0.011 0.000 1.015 151 S CB 1.374 64.517 63.200 -0.096 0.000 0.912 151 S HN 0.981 nan 8.310 nan 0.000 0.541 152 G N 1.200 109.670 108.800 -0.551 0.000 2.442 152 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 152 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 152 G C 1.708 176.311 174.900 -0.495 0.000 1.141 152 G CA 1.109 45.535 45.100 -1.123 0.000 0.763 152 G HN 1.114 nan 8.290 nan 0.000 0.554 153 S N 0.279 115.811 115.700 -0.279 0.000 2.382 153 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 153 S C 2.385 176.873 174.600 -0.187 0.000 1.027 153 S CA 1.591 59.679 58.200 -0.186 0.000 0.991 153 S CB -0.392 62.718 63.200 -0.149 0.000 0.823 153 S HN 0.331 nan 8.310 nan 0.000 0.469 154 M N -0.262 119.201 119.600 -0.227 0.000 2.202 154 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 154 M C 0.974 177.046 176.300 -0.381 0.000 1.063 154 M CA 1.529 56.613 55.300 -0.361 0.000 1.097 154 M CB -0.308 32.012 32.600 -0.467 0.000 1.382 154 M HN 0.409 nan 8.290 nan 0.000 0.413 155 Y N -0.574 119.652 120.300 -0.124 0.000 2.493 155 Y HA 0.157 4.707 4.550 -0.000 0.000 0.275 155 Y C 1.481 177.351 175.900 -0.049 0.000 1.183 155 Y CA -0.636 57.442 58.100 -0.036 0.000 1.258 155 Y CB -0.264 38.190 38.460 -0.008 0.000 1.108 155 Y HN 0.117 nan 8.280 nan 0.000 0.521 156 S N -0.879 114.821 115.700 0.001 0.000 2.661 156 S HA 0.158 4.628 4.470 -0.000 0.000 0.265 156 S C 1.300 175.907 174.600 0.013 0.000 1.225 156 S CA -0.644 57.553 58.200 -0.004 0.000 0.986 156 S CB 0.517 63.687 63.200 -0.049 0.000 1.008 156 S HN 0.305 nan 8.310 nan 0.000 0.565 157 L N -0.383 120.846 121.223 0.010 0.000 2.131 157 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 157 L C 2.075 178.945 176.870 -0.001 0.000 1.092 157 L CA 1.479 56.328 54.840 0.013 0.000 0.759 157 L CB -0.700 41.366 42.059 0.011 0.000 0.903 157 L HN 0.691 nan 8.230 nan 0.000 0.435 158 Q N -0.481 119.308 119.800 -0.019 0.000 2.247 158 Q HA 0.202 4.542 4.340 -0.000 0.000 0.204 158 Q C 0.626 176.593 176.000 -0.056 0.000 0.872 158 Q CA -0.137 55.647 55.803 -0.032 0.000 0.951 158 Q CB 0.882 29.599 28.738 -0.034 0.000 1.099 158 Q HN 0.309 nan 8.270 nan 0.000 0.501 159 G N 0.034 108.793 108.800 -0.067 0.000 2.390 159 G HA2 0.190 4.150 3.960 -0.000 0.000 0.270 159 G HA3 0.190 4.150 3.960 -0.000 0.000 0.270 159 G C 0.776 175.591 174.900 -0.141 0.000 1.211 159 G CA -0.492 44.530 45.100 -0.129 0.000 0.842 159 G HN 0.304 nan 8.290 nan 0.000 0.519 160 I N 1.026 121.467 120.570 -0.215 0.000 2.367 160 I HA -0.274 3.896 4.170 -0.000 0.000 0.256 160 I C 1.920 177.967 176.117 -0.117 0.000 1.132 160 I CA 1.044 62.224 61.300 -0.200 0.000 1.397 160 I CB -0.211 37.620 38.000 -0.283 0.000 1.074 160 I HN 0.523 nan 8.210 nan 0.000 0.435 161 H N 0.475 119.482 119.070 -0.105 0.000 2.486 161 H HA 0.289 4.845 4.556 -0.000 0.000 0.287 161 H C 1.300 176.684 175.328 0.094 0.000 1.010 161 H CA 0.869 56.923 56.048 0.010 0.000 1.324 161 H CB 0.013 29.605 29.762 -0.284 0.000 1.446 161 H HN 0.385 nan 8.280 nan 0.000 0.537 162 G N 0.879 109.758 108.800 0.131 0.000 2.612 162 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 162 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 162 G C -1.031 173.973 174.900 0.174 0.000 1.274 162 G CA -0.365 44.814 45.100 0.132 0.000 0.849 162 G HN 0.306 nan 8.290 nan 0.000 0.595 163 D N -0.161 120.319 120.400 0.133 0.000 2.586 163 D HA 0.191 4.830 4.640 -0.000 0.000 0.234 163 D C 1.629 178.047 176.300 0.196 0.000 1.132 163 D CA 0.503 54.587 54.000 0.139 0.000 0.860 163 D CB 0.798 41.651 40.800 0.087 0.000 1.159 163 D HN 0.584 nan 8.370 nan 0.000 0.490 164 M N 4.171 123.899 119.600 0.214 0.000 2.229 164 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 164 M C 1.294 177.686 176.300 0.153 0.000 1.063 164 M CA 1.362 56.782 55.300 0.199 0.000 1.114 164 M CB -0.207 32.499 32.600 0.176 0.000 1.387 164 M HN 0.400 nan 8.290 nan 0.000 0.420 165 N N -0.368 118.413 118.700 0.135 0.000 2.348 165 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 165 N C 1.590 177.209 175.510 0.181 0.000 1.019 165 N CA 1.615 54.747 53.050 0.136 0.000 0.880 165 N CB -0.182 38.361 38.487 0.093 0.000 0.965 165 N HN 0.330 nan 8.380 nan 0.000 0.437 166 V N 1.313 121.327 119.914 0.166 0.000 2.446 166 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 166 V C 2.263 178.507 176.094 0.250 0.000 1.039 166 V CA 0.786 63.194 62.300 0.181 0.000 1.045 166 V CB -0.164 31.737 31.823 0.130 0.000 0.681 166 V HN 0.162 nan 8.190 nan 0.000 0.459 167 I N -0.186 120.527 120.570 0.239 0.000 2.361 167 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 167 I C 2.099 178.336 176.117 0.200 0.000 1.133 167 I CA 1.553 63.000 61.300 0.244 0.000 1.413 167 I CB -0.110 38.020 38.000 0.216 0.000 1.073 167 I HN 0.267 nan 8.210 nan 0.000 0.424 168 L N -0.765 120.571 121.223 0.189 0.000 2.341 168 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 168 L C 2.318 179.311 176.870 0.204 0.000 1.115 168 L CA 0.352 55.289 54.840 0.161 0.000 0.820 168 L CB -0.510 41.628 42.059 0.131 0.000 0.944 168 L HN 0.521 nan 8.230 nan 0.000 0.452 169 W N 3.171 124.526 121.300 0.091 0.000 2.335 169 W HA -0.164 4.496 4.660 -0.000 0.000 0.311 169 W C -0.870 175.698 176.519 0.083 0.000 1.213 169 W CA 1.659 59.067 57.345 0.105 0.000 1.274 169 W CB -1.297 28.218 29.460 0.091 0.000 1.148 169 W HN 0.110 nan 8.180 nan 0.000 0.498 170 P HA -0.178 nan 4.420 nan 0.000 0.218 170 P C 1.646 178.809 177.300 -0.228 0.000 1.148 170 P CA 2.096 65.110 63.100 -0.143 0.000 0.822 170 P CB -0.250 31.460 31.700 0.018 0.000 0.784 171 I N -0.972 119.502 120.570 -0.161 0.000 2.260 171 I HA -0.185 3.985 4.170 -0.000 0.000 0.237 171 I C 2.498 178.471 176.117 -0.241 0.000 1.075 171 I CA 1.227 62.395 61.300 -0.219 0.000 1.376 171 I CB -0.860 37.069 38.000 -0.119 0.000 1.107 171 I HN -0.110 nan 8.210 nan 0.000 0.420 172 Q N 0.097 119.819 119.800 -0.130 0.000 2.124 172 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 172 Q C 2.342 178.227 176.000 -0.192 0.000 0.977 172 Q CA 1.914 57.683 55.803 -0.056 0.000 0.850 172 Q CB -0.203 28.624 28.738 0.148 0.000 0.901 172 Q HN 0.430 nan 8.270 nan 0.000 0.429 173 S N -0.113 115.345 115.700 -0.404 0.000 2.371 173 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 173 S C 1.974 176.373 174.600 -0.336 0.000 1.040 173 S CA 0.882 58.698 58.200 -0.641 0.000 0.958 173 S CB -0.297 61.941 63.200 -1.603 0.000 0.860 173 S HN 0.447 nan 8.310 nan 0.000 0.487 174 G N 0.832 109.374 108.800 -0.429 0.000 2.448 174 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 174 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 174 G C 1.301 176.019 174.900 -0.304 0.000 1.135 174 G CA 0.685 45.599 45.100 -0.309 0.000 0.784 174 G HN 0.553 nan 8.290 nan 0.000 0.543 175 I N -0.693 119.701 120.570 -0.293 0.000 3.132 175 I HA 0.172 4.342 4.170 -0.000 0.000 0.255 175 I C 2.443 178.562 176.117 0.003 0.000 1.118 175 I CA 0.101 61.228 61.300 -0.288 0.000 1.463 175 I CB -0.113 37.458 38.000 -0.714 0.000 1.356 175 I HN 0.030 nan 8.210 nan 0.000 0.463 176 L N 0.187 121.389 121.223 -0.034 0.000 2.007 176 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 176 L C 2.768 179.804 176.870 0.277 0.000 1.073 176 L CA 1.559 56.526 54.840 0.210 0.000 0.744 176 L CB -0.932 41.141 42.059 0.023 0.000 0.898 176 L HN 0.289 nan 8.230 nan 0.000 0.435 177 H N -0.083 118.936 119.070 -0.085 0.000 2.421 177 H HA -0.234 4.322 4.556 0.000 0.000 0.298 177 H C 1.911 177.169 175.328 -0.117 0.000 1.087 177 H CA 1.397 57.333 56.048 -0.186 0.000 1.330 177 H CB -0.242 29.071 29.762 -0.749 0.000 1.388 177 H HN 0.240 nan 8.280 nan 0.000 0.526 178 F N -0.188 119.517 119.950 -0.409 0.000 2.250 178 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 178 F C 1.764 177.221 175.800 -0.572 0.000 1.077 178 F CA 1.288 58.750 58.000 -0.896 0.000 1.348 178 F CB -0.259 38.266 39.000 -0.792 0.000 1.040 178 F HN 0.217 nan 8.300 nan 0.000 0.509 179 C N 0.498 119.667 119.300 -0.218 0.000 2.673 179 C HA 0.487 4.947 4.460 -0.000 0.000 0.274 179 C C 1.830 176.612 174.990 -0.347 0.000 1.276 179 C CA 0.516 59.366 59.018 -0.280 0.000 1.701 179 C CB -0.873 26.845 27.740 -0.037 0.000 1.836 179 C HN 0.852 nan 8.230 nan 0.000 0.596 180 G N 0.064 108.693 108.800 -0.286 0.000 2.176 180 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 180 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 180 G C -0.026 174.888 174.900 0.023 0.000 0.986 180 G CA -0.517 44.454 45.100 -0.215 0.000 0.643 180 G HN 0.350 nan 8.290 nan 0.000 0.522 181 F N 2.112 122.145 119.950 0.137 0.000 2.578 181 F HA 0.383 4.910 4.527 0.000 0.000 0.376 181 F C 1.324 177.263 175.800 0.231 0.000 1.085 181 F CA 0.395 58.522 58.000 0.211 0.000 1.260 181 F CB 0.689 39.825 39.000 0.228 0.000 1.095 181 F HN 0.157 nan 8.300 nan 0.000 0.573 182 Q N 3.008 123.083 119.800 0.460 0.000 2.307 182 Q HA 0.345 4.685 4.340 -0.000 0.000 0.259 182 Q C -0.798 175.390 176.000 0.313 0.000 0.998 182 Q CA -0.509 55.486 55.803 0.320 0.000 0.923 182 Q CB 1.194 30.035 28.738 0.171 0.000 1.196 182 Q HN 0.357 nan 8.270 nan 0.000 0.416 183 V N 4.742 124.847 119.914 0.319 0.000 2.567 183 V HA 0.343 4.463 4.120 -0.000 0.000 0.289 183 V C 0.230 176.443 176.094 0.199 0.000 1.049 183 V CA -0.517 61.941 62.300 0.263 0.000 0.969 183 V CB 0.899 32.925 31.823 0.338 0.000 0.995 183 V HN 0.636 nan 8.190 nan 0.000 0.471 184 L N 2.483 123.791 121.223 0.140 0.000 2.332 184 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 184 L C 0.420 177.346 176.870 0.093 0.000 1.016 184 L CA -0.909 53.991 54.840 0.100 0.000 0.809 184 L CB 1.223 43.333 42.059 0.086 0.000 1.280 184 L HN 0.612 nan 8.230 nan 0.000 0.447 185 E N 2.606 122.847 120.200 0.069 0.000 2.465 185 E HA 0.034 4.384 4.350 -0.000 0.000 0.260 185 E C -2.214 174.414 176.600 0.046 0.000 0.980 185 E CA -1.328 55.102 56.400 0.050 0.000 0.927 185 E CB -0.121 29.602 29.700 0.038 0.000 0.934 185 E HN 0.261 nan 8.360 nan 0.000 0.459 186 P HA -0.047 nan 4.420 nan 0.000 0.272 186 P C -0.698 176.537 177.300 -0.109 0.000 1.230 186 P CA -0.279 62.798 63.100 -0.038 0.000 0.788 186 P CB 0.696 32.360 31.700 -0.060 0.000 0.949 187 Q N 1.656 121.318 119.800 -0.230 0.000 2.571 187 Q HA 0.299 4.639 4.340 -0.000 0.000 0.222 187 Q C -0.877 174.858 176.000 -0.441 0.000 1.167 187 Q CA -0.029 55.550 55.803 -0.373 0.000 0.966 187 Q CB -1.110 27.145 28.738 -0.805 0.000 1.274 187 Q HN 0.352 nan 8.270 nan 0.000 0.552 188 L N 3.064 124.060 121.223 -0.379 0.000 2.312 188 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 188 L C 0.346 176.872 176.870 -0.572 0.000 1.091 188 L CA -0.377 54.127 54.840 -0.559 0.000 0.846 188 L CB 0.588 42.286 42.059 -0.602 0.000 1.219 188 L HN 0.487 nan 8.230 nan 0.000 0.439 189 T N 1.311 115.539 114.554 -0.544 0.000 3.042 189 T HA 0.374 4.723 4.350 -0.000 0.000 0.356 189 T C -0.102 174.389 174.700 -0.349 0.000 1.233 189 T CA -0.476 61.408 62.100 -0.360 0.000 1.038 189 T CB -0.113 68.609 68.868 -0.243 0.000 1.089 189 T HN 0.192 nan 8.240 nan 0.000 0.531 190 Y N 2.519 122.730 120.300 -0.149 0.000 2.296 190 Y HA 0.278 4.828 4.550 -0.000 0.000 0.343 190 Y C 1.757 177.601 175.900 -0.094 0.000 1.292 190 Y CA 0.194 58.222 58.100 -0.119 0.000 1.490 190 Y CB 0.434 38.853 38.460 -0.067 0.000 1.359 190 Y HN 0.898 nan 8.280 nan 0.000 0.599 191 S N -0.200 115.595 115.700 0.158 0.000 3.252 191 S HA -0.284 4.186 4.470 -0.000 0.000 0.349 191 S C 0.914 175.531 174.600 0.027 0.000 0.899 191 S CA 0.592 58.853 58.200 0.102 0.000 1.273 191 S CB -1.773 61.483 63.200 0.094 0.000 0.868 191 S HN 0.675 nan 8.310 nan 0.000 0.472 192 I N 1.460 121.983 120.570 -0.077 0.000 2.567 192 I HA 0.070 4.240 4.170 -0.000 0.000 0.257 192 I C 2.094 178.099 176.117 -0.186 0.000 1.184 192 I CA 1.510 62.674 61.300 -0.227 0.000 1.451 192 I CB -0.934 36.846 38.000 -0.366 0.000 1.089 192 I HN 0.569 nan 8.210 nan 0.000 0.441 193 G N -1.564 107.182 108.800 -0.091 0.000 2.598 193 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 193 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 193 G C 1.055 175.771 174.900 -0.306 0.000 1.131 193 G CA 0.597 45.601 45.100 -0.160 0.000 0.785 193 G HN 0.561 nan 8.290 nan 0.000 0.539 194 H N -1.122 117.904 119.070 -0.073 0.000 2.893 194 H HA 0.257 4.813 4.556 -0.000 0.000 0.270 194 H C 0.309 175.596 175.328 -0.068 0.000 1.095 194 H CA -0.122 55.892 56.048 -0.058 0.000 1.186 194 H CB 0.766 30.504 29.762 -0.040 0.000 1.562 194 H HN 0.052 nan 8.280 nan 0.000 0.536 195 T N 3.102 117.637 114.554 -0.032 0.000 2.794 195 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 195 T C -2.214 172.441 174.700 -0.075 0.000 0.949 195 T CA -1.276 60.785 62.100 -0.065 0.000 1.101 195 T CB 1.237 70.019 68.868 -0.143 0.000 0.905 195 T HN 0.068 nan 8.240 nan 0.000 0.516 196 P HA 0.162 nan 4.420 nan 0.000 0.270 196 P C 0.505 177.784 177.300 -0.035 0.000 1.227 196 P CA -0.260 62.821 63.100 -0.032 0.000 0.788 196 P CB 0.424 32.115 31.700 -0.015 0.000 0.926 197 A N 2.055 124.864 122.820 -0.019 0.000 1.933 197 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 197 A C 1.830 179.423 177.584 0.014 0.000 1.175 197 A CA 2.010 54.046 52.037 -0.001 0.000 0.628 197 A CB -1.330 17.673 19.000 0.005 0.000 0.814 197 A HN 0.728 nan 8.150 nan 0.000 0.444 198 D N 0.462 120.867 120.400 0.009 0.000 2.117 198 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 198 D C 1.894 178.206 176.300 0.020 0.000 0.987 198 D CA 1.553 55.562 54.000 0.016 0.000 0.829 198 D CB -0.536 40.270 40.800 0.010 0.000 0.961 198 D HN 0.366 nan 8.370 nan 0.000 0.460 199 A N 1.035 123.859 122.820 0.006 0.000 1.930 199 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 199 A C 2.429 180.019 177.584 0.010 0.000 1.175 199 A CA 1.118 53.156 52.037 0.002 0.000 0.627 199 A CB -0.520 18.468 19.000 -0.019 0.000 0.815 199 A HN 0.173 nan 8.150 nan 0.000 0.443 200 R N -0.275 120.226 120.500 0.003 0.000 2.073 200 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 200 R C 1.977 178.394 176.300 0.195 0.000 1.134 200 R CA 1.709 57.843 56.100 0.057 0.000 0.952 200 R CB -0.627 29.719 30.300 0.077 0.000 0.850 200 R HN 0.578 nan 8.270 nan 0.000 0.433 201 I N 1.089 121.734 120.570 0.126 0.000 2.151 201 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 201 I C 2.442 178.618 176.117 0.098 0.000 1.080 201 I CA 1.354 62.717 61.300 0.104 0.000 1.339 201 I CB -0.442 37.595 38.000 0.062 0.000 1.039 201 I HN 0.209 nan 8.210 nan 0.000 0.409 202 Q N 0.530 120.379 119.800 0.081 0.000 2.119 202 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 202 Q C 2.356 178.416 176.000 0.101 0.000 0.972 202 Q CA 1.460 57.306 55.803 0.073 0.000 0.847 202 Q CB -0.242 28.526 28.738 0.049 0.000 0.903 202 Q HN 0.615 nan 8.270 nan 0.000 0.433 203 I N 0.540 121.190 120.570 0.133 0.000 2.286 203 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 203 I C 2.187 178.436 176.117 0.221 0.000 1.115 203 I CA 0.989 62.392 61.300 0.171 0.000 1.392 203 I CB -0.375 37.755 38.000 0.218 0.000 1.065 203 I HN 0.120 nan 8.210 nan 0.000 0.418 204 L N 0.125 121.481 121.223 0.220 0.000 2.093 204 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 204 L C 2.629 179.572 176.870 0.123 0.000 1.085 204 L CA 1.016 55.939 54.840 0.138 0.000 0.755 204 L CB -0.569 41.520 42.059 0.051 0.000 0.904 204 L HN 0.193 nan 8.230 nan 0.000 0.435 205 E N 0.370 120.628 120.200 0.097 0.000 2.072 205 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 205 E C 2.273 178.921 176.600 0.080 0.000 0.982 205 E CA 1.242 57.680 56.400 0.063 0.000 0.803 205 E CB -0.568 29.161 29.700 0.048 0.000 0.755 205 E HN 0.452 nan 8.360 nan 0.000 0.453 206 G N 0.544 109.413 108.800 0.114 0.000 2.422 206 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 206 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 206 G C 1.438 176.459 174.900 0.201 0.000 1.146 206 G CA 0.541 45.717 45.100 0.125 0.000 0.769 206 G HN 0.367 nan 8.290 nan 0.000 0.547 207 W N 1.320 122.606 121.300 -0.024 0.000 2.381 207 W HA -0.043 4.617 4.660 -0.000 0.000 0.301 207 W C 2.340 178.821 176.519 -0.063 0.000 1.205 207 W CA 1.047 58.363 57.345 -0.049 0.000 1.285 207 W CB 0.174 29.595 29.460 -0.066 0.000 1.133 207 W HN 0.194 nan 8.180 nan 0.000 0.521 208 K N 0.160 120.521 120.400 -0.066 0.000 2.155 208 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 208 K C 2.141 178.645 176.600 -0.160 0.000 1.052 208 K CA 0.938 57.091 56.287 -0.223 0.000 0.948 208 K CB -0.382 32.038 32.500 -0.133 0.000 0.728 208 K HN -0.103 nan 8.250 nan 0.000 0.448 209 K N 1.961 122.326 120.400 -0.058 0.000 2.057 209 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 209 K C 2.062 178.638 176.600 -0.040 0.000 1.050 209 K CA 1.282 57.550 56.287 -0.032 0.000 0.935 209 K CB -0.048 32.458 32.500 0.009 0.000 0.715 209 K HN 0.032 nan 8.250 nan 0.000 0.439 210 R N 0.636 121.121 120.500 -0.026 0.000 2.148 210 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 210 R C 2.234 178.469 176.300 -0.108 0.000 1.103 210 R CA 0.778 56.871 56.100 -0.012 0.000 0.983 210 R CB -0.125 30.232 30.300 0.095 0.000 0.874 210 R HN 0.179 nan 8.270 nan 0.000 0.451 211 L N 0.438 121.494 121.223 -0.278 0.000 2.376 211 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 211 L C 1.912 178.658 176.870 -0.206 0.000 1.133 211 L CA 0.851 55.460 54.840 -0.385 0.000 0.816 211 L CB -0.150 41.509 42.059 -0.666 0.000 0.933 211 L HN 0.242 nan 8.230 nan 0.000 0.449 212 E N 0.400 120.535 120.200 -0.107 0.000 2.077 212 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 212 E C 0.969 177.613 176.600 0.073 0.000 0.989 212 E CA 1.031 57.424 56.400 -0.011 0.000 0.800 212 E CB 0.077 29.773 29.700 -0.006 0.000 0.746 212 E HN 0.513 nan 8.360 nan 0.000 0.452 213 N N 0.246 118.986 118.700 0.067 0.000 2.200 213 N HA 0.034 4.774 4.740 -0.000 0.000 0.224 213 N C 1.320 176.919 175.510 0.148 0.000 1.179 213 N CA -0.008 53.114 53.050 0.120 0.000 0.877 213 N CB 0.688 39.227 38.487 0.087 0.000 1.072 213 N HN 0.072 nan 8.380 nan 0.000 0.519 214 I N 0.799 121.436 120.570 0.111 0.000 2.182 214 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 214 I C 1.806 178.051 176.117 0.213 0.000 1.073 214 I CA 1.552 62.917 61.300 0.108 0.000 1.335 214 I CB -0.156 37.844 38.000 0.001 0.000 1.031 214 I HN 0.341 nan 8.210 nan 0.000 0.420 215 W N 1.129 122.529 121.300 0.168 0.000 2.961 215 W HA -0.083 4.577 4.660 -0.000 0.000 0.240 215 W C 1.072 177.673 176.519 0.136 0.000 1.305 215 W CA 0.935 58.399 57.345 0.198 0.000 1.465 215 W CB -0.154 29.480 29.460 0.290 0.000 1.135 215 W HN 0.300 nan 8.180 nan 0.000 0.688 216 D N 0.327 120.862 120.400 0.226 0.000 2.350 216 D HA -0.009 4.631 4.640 -0.000 0.000 0.213 216 D C 0.158 176.491 176.300 0.056 0.000 1.031 216 D CA 0.444 54.529 54.000 0.141 0.000 0.861 216 D CB 0.153 41.037 40.800 0.140 0.000 0.926 216 D HN 0.256 nan 8.370 nan 0.000 0.520 217 E N 1.029 121.248 120.200 0.033 0.000 2.408 217 E HA 0.118 4.468 4.350 -0.000 0.000 0.259 217 E C 0.235 176.823 176.600 -0.019 0.000 1.110 217 E CA 0.169 56.578 56.400 0.014 0.000 0.929 217 E CB 0.715 30.430 29.700 0.026 0.000 0.971 217 E HN 0.014 nan 8.360 nan 0.000 0.438 218 T N 0.646 115.201 114.554 0.002 0.000 2.767 218 T HA 0.338 4.688 4.350 -0.000 0.000 0.288 218 T C -2.196 172.512 174.700 0.014 0.000 0.963 218 T CA -1.919 60.183 62.100 0.004 0.000 1.019 218 T CB 1.035 69.911 68.868 0.013 0.000 0.923 218 T HN 0.211 nan 8.240 nan 0.000 0.468 219 P HA 0.226 nan 4.420 nan 0.000 0.272 219 P C 0.223 177.558 177.300 0.058 0.000 1.223 219 P CA -0.678 62.457 63.100 0.058 0.000 0.784 219 P CB 0.873 32.624 31.700 0.086 0.000 0.923 220 L N 1.342 122.588 121.223 0.038 0.000 2.489 220 L HA -0.024 4.316 4.340 -0.000 0.000 0.285 220 L C 0.823 177.581 176.870 -0.186 0.000 1.259 220 L CA 0.072 54.847 54.840 -0.108 0.000 0.828 220 L CB -0.373 41.546 42.059 -0.234 0.000 1.094 220 L HN 0.416 nan 8.230 nan 0.000 0.524 221 Y N 1.611 121.668 120.300 -0.405 0.000 2.341 221 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 221 Y C -0.912 174.687 175.900 -0.501 0.000 0.997 221 Y CA -0.798 57.120 58.100 -0.303 0.000 1.149 221 Y CB 0.538 38.914 38.460 -0.140 0.000 1.171 221 Y HN 0.159 nan 8.280 nan 0.000 0.494 222 F N 3.811 123.321 119.950 -0.734 0.000 2.551 222 F HA 0.683 5.210 4.527 0.000 0.000 0.316 222 F C 0.176 175.535 175.800 -0.735 0.000 1.089 222 F CA -1.187 56.473 58.000 -0.567 0.000 0.915 222 F CB 1.428 40.116 39.000 -0.520 0.000 1.186 222 F HN 0.667 nan 8.300 nan 0.000 0.456 223 A N 3.715 126.414 122.820 -0.201 0.000 2.546 223 A HA 0.395 4.715 4.320 -0.000 0.000 0.243 223 A C -2.426 175.274 177.584 0.193 0.000 1.063 223 A CA -0.921 51.116 52.037 -0.001 0.000 0.757 223 A CB -0.696 18.428 19.000 0.206 0.000 0.991 223 A HN 0.446 nan 8.150 nan 0.000 0.503 224 P HA 0.070 nan 4.420 nan 0.000 0.269 224 P C 0.944 178.461 177.300 0.362 0.000 1.209 224 P CA 0.346 63.600 63.100 0.256 0.000 0.776 224 P CB 0.829 32.659 31.700 0.216 0.000 0.876 225 S N 0.079 115.944 115.700 0.275 0.000 2.515 225 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 225 S C 1.505 176.344 174.600 0.398 0.000 0.987 225 S CA 0.980 59.367 58.200 0.311 0.000 0.936 225 S CB -1.095 62.175 63.200 0.118 0.000 0.766 225 S HN 0.463 nan 8.310 nan 0.000 0.528 226 S N 1.419 117.267 115.700 0.247 0.000 2.555 226 S HA 0.211 4.681 4.470 -0.000 0.000 0.230 226 S C 1.241 175.891 174.600 0.084 0.000 0.978 226 S CA 0.098 58.388 58.200 0.149 0.000 0.934 226 S CB -0.720 62.538 63.200 0.097 0.000 0.766 226 S HN 0.596 nan 8.310 nan 0.000 0.533 227 L N 0.356 121.601 121.223 0.036 0.000 2.685 227 L HA 0.459 4.799 4.340 -0.000 0.000 0.233 227 L C -0.755 175.735 176.870 -0.632 0.000 1.173 227 L CA -0.212 54.440 54.840 -0.313 0.000 0.961 227 L CB -0.303 41.474 42.059 -0.470 0.000 1.217 227 L HN 0.227 nan 8.230 nan 0.000 0.478 228 F N -1.538 118.410 119.950 -0.004 0.000 2.588 228 F HA 0.347 4.874 4.527 -0.000 0.000 0.314 228 F C 0.061 175.857 175.800 -0.007 0.000 1.069 228 F CA -1.309 56.693 58.000 0.004 0.000 0.931 228 F CB 1.125 40.151 39.000 0.043 0.000 1.260 228 F HN -0.186 nan 8.300 nan 0.000 0.465 229 D N 3.144 123.638 120.400 0.157 0.000 2.494 229 D HA 0.225 4.865 4.640 -0.000 0.000 0.217 229 D C 0.744 176.986 176.300 -0.097 0.000 1.153 229 D CA 0.126 54.136 54.000 0.017 0.000 0.954 229 D CB 0.710 41.496 40.800 -0.023 0.000 1.034 229 D HN 0.461 nan 8.370 nan 0.000 0.518 230 L N 2.049 123.233 121.223 -0.065 0.000 2.949 230 L HA -0.082 4.258 4.340 -0.000 0.000 0.263 230 L C 0.774 177.300 176.870 -0.572 0.000 1.190 230 L CA -0.005 54.720 54.840 -0.192 0.000 1.022 230 L CB -1.237 40.860 42.059 0.064 0.000 1.313 230 L HN 0.198 nan 8.230 nan 0.000 0.413 231 N N -2.540 115.769 118.700 -0.651 0.000 2.459 231 N HA 0.192 4.932 4.740 -0.000 0.000 0.288 231 N C 0.440 175.458 175.510 -0.820 0.000 1.186 231 N CA -0.686 52.046 53.050 -0.531 0.000 0.917 231 N CB 0.549 38.916 38.487 -0.201 0.000 1.219 231 N HN -0.193 nan 8.380 nan 0.000 0.525 232 F N -0.594 119.126 119.950 -0.383 0.000 2.146 232 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 232 F C 2.530 178.266 175.800 -0.107 0.000 1.096 232 F CA 1.205 59.101 58.000 -0.174 0.000 1.275 232 F CB -0.304 38.702 39.000 0.011 0.000 1.008 232 F HN 0.617 nan 8.300 nan 0.000 0.480 233 Q N 0.347 120.205 119.800 0.097 0.000 2.020 233 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 233 Q C 2.167 178.178 176.000 0.017 0.000 0.982 233 Q CA 1.938 57.777 55.803 0.059 0.000 0.838 233 Q CB -0.558 28.199 28.738 0.032 0.000 0.899 233 Q HN 0.306 nan 8.270 nan 0.000 0.423 234 A N -0.619 122.169 122.820 -0.053 0.000 2.225 234 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 234 A C 1.488 179.065 177.584 -0.012 0.000 1.164 234 A CA 1.020 53.029 52.037 -0.047 0.000 0.710 234 A CB -1.074 17.875 19.000 -0.085 0.000 0.780 234 A HN 0.686 nan 8.150 nan 0.000 0.473 235 G N -1.807 106.992 108.800 -0.002 0.000 2.249 235 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.273 235 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.273 235 G C 0.301 175.364 174.900 0.272 0.000 1.036 235 G CA -0.006 45.189 45.100 0.159 0.000 0.824 235 G HN 0.968 nan 8.290 nan 0.000 0.504 236 F N -2.819 117.141 119.950 0.017 0.000 3.048 236 F HA -0.210 4.317 4.527 0.000 0.000 0.269 236 F C 1.255 177.140 175.800 0.142 0.000 0.960 236 F CA 0.971 58.995 58.000 0.040 0.000 0.909 236 F CB -1.619 37.363 39.000 -0.031 0.000 0.837 236 F HN 0.416 nan 8.300 nan 0.000 0.768 237 L N 0.273 121.628 121.223 0.220 0.000 2.379 237 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 237 L C 1.021 178.002 176.870 0.184 0.000 1.084 237 L CA -0.831 54.134 54.840 0.208 0.000 0.802 237 L CB 0.934 43.060 42.059 0.112 0.000 1.175 237 L HN 0.101 nan 8.230 nan 0.000 0.448 238 M N 2.250 121.914 119.600 0.106 0.000 2.248 238 M HA -0.038 4.442 4.480 -0.000 0.000 0.343 238 M C 0.220 176.452 176.300 -0.113 0.000 1.243 238 M CA 0.547 55.746 55.300 -0.169 0.000 1.025 238 M CB 0.047 32.499 32.600 -0.247 0.000 1.759 238 M HN 0.412 nan 8.290 nan 0.000 0.452 239 K N 3.027 123.332 120.400 -0.160 0.000 2.472 239 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 239 K C 0.749 177.297 176.600 -0.086 0.000 1.028 239 K CA -0.000 56.233 56.287 -0.090 0.000 1.045 239 K CB 0.656 33.102 32.500 -0.090 0.000 0.902 239 K HN 0.404 nan 8.250 nan 0.000 0.478 240 K N 2.723 123.092 120.400 -0.051 0.000 2.059 240 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 240 K C 1.399 177.971 176.600 -0.047 0.000 1.050 240 K CA 1.911 58.172 56.287 -0.042 0.000 0.927 240 K CB -0.101 32.384 32.500 -0.025 0.000 0.714 240 K HN 0.544 nan 8.250 nan 0.000 0.447 241 E N 0.160 120.334 120.200 -0.044 0.000 2.171 241 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 241 E C 1.819 178.387 176.600 -0.053 0.000 0.997 241 E CA 1.233 57.608 56.400 -0.040 0.000 0.810 241 E CB -0.346 29.334 29.700 -0.034 0.000 0.738 241 E HN 0.053 nan 8.360 nan 0.000 0.467 242 V N 1.141 121.007 119.914 -0.079 0.000 2.488 242 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 242 V C 2.219 178.256 176.094 -0.095 0.000 1.046 242 V CA 1.626 63.864 62.300 -0.103 0.000 1.053 242 V CB -0.558 31.160 31.823 -0.176 0.000 0.679 242 V HN 0.262 nan 8.190 nan 0.000 0.458 243 Q N 0.011 119.758 119.800 -0.089 0.000 2.020 243 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 243 Q C 2.092 178.064 176.000 -0.047 0.000 0.982 243 Q CA 1.806 57.567 55.803 -0.069 0.000 0.838 243 Q CB -0.412 28.294 28.738 -0.054 0.000 0.899 243 Q HN 0.613 nan 8.270 nan 0.000 0.423 244 D N 0.956 121.333 120.400 -0.039 0.000 2.133 244 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 244 D C 1.747 178.031 176.300 -0.027 0.000 0.997 244 D CA 1.423 55.406 54.000 -0.028 0.000 0.840 244 D CB -0.150 40.635 40.800 -0.024 0.000 0.947 244 D HN 0.450 nan 8.370 nan 0.000 0.452 245 E N 0.401 120.583 120.200 -0.030 0.000 2.112 245 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 245 E C 1.864 178.450 176.600 -0.023 0.000 0.979 245 E CA 0.441 56.826 56.400 -0.024 0.000 0.814 245 E CB -0.034 29.651 29.700 -0.025 0.000 0.762 245 E HN 0.081 nan 8.360 nan 0.000 0.460 246 E N 1.745 121.927 120.200 -0.030 0.000 2.265 246 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 246 E C 1.500 178.090 176.600 -0.017 0.000 0.996 246 E CA 0.902 57.288 56.400 -0.023 0.000 0.832 246 E CB 0.028 29.704 29.700 -0.039 0.000 0.756 246 E HN 0.100 nan 8.360 nan 0.000 0.491 247 K N -0.002 120.385 120.400 -0.022 0.000 2.362 247 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 247 K C 0.647 177.234 176.600 -0.022 0.000 1.046 247 K CA 0.744 57.019 56.287 -0.020 0.000 0.952 247 K CB 0.062 32.550 32.500 -0.020 0.000 0.753 247 K HN 0.146 nan 8.250 nan 0.000 0.466 248 N N 0.874 119.562 118.700 -0.020 0.000 2.230 248 N HA 0.009 4.749 4.740 -0.000 0.000 0.202 248 N C -0.263 175.234 175.510 -0.021 0.000 1.119 248 N CA 0.252 53.289 53.050 -0.021 0.000 0.851 248 N CB 0.546 39.024 38.487 -0.017 0.000 0.990 248 N HN -0.037 nan 8.380 nan 0.000 0.497 249 K N 1.223 121.613 120.400 -0.016 0.000 2.183 249 K HA 0.158 4.478 4.320 -0.000 0.000 0.274 249 K C 1.060 177.634 176.600 -0.042 0.000 1.009 249 K CA -0.271 56.014 56.287 -0.004 0.000 0.888 249 K CB 2.477 34.993 32.500 0.027 0.000 1.078 249 K HN -0.038 nan 8.250 nan 0.000 0.459 250 K N 2.123 122.468 120.400 -0.092 0.000 2.026 250 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 250 K C -0.066 176.290 176.600 -0.406 0.000 1.048 250 K CA 1.365 57.471 56.287 -0.302 0.000 0.929 250 K CB 0.121 32.327 32.500 -0.490 0.000 0.713 250 K HN 0.309 nan 8.250 nan 0.000 0.439 251 F N 0.222 120.179 119.950 0.012 0.000 2.432 251 F HA 0.375 4.902 4.527 -0.000 0.000 0.329 251 F C 1.137 176.960 175.800 0.038 0.000 1.076 251 F CA -0.776 57.239 58.000 0.024 0.000 1.018 251 F CB 1.025 40.037 39.000 0.020 0.000 1.201 251 F HN 0.013 nan 8.300 nan 0.000 0.489 252 G N 1.060 110.017 108.800 0.262 0.000 2.651 252 G HA2 0.269 4.229 3.960 -0.000 0.000 0.260 252 G HA3 0.269 4.229 3.960 -0.000 0.000 0.260 252 G C 0.738 175.762 174.900 0.206 0.000 1.216 252 G CA -0.533 44.677 45.100 0.183 0.000 0.913 252 G HN 0.720 nan 8.290 nan 0.000 0.535 253 L N -0.191 121.149 121.223 0.196 0.000 2.095 253 L HA 0.145 4.484 4.340 -0.000 0.000 0.204 253 L C 1.577 178.612 176.870 0.274 0.000 1.080 253 L CA 1.273 56.279 54.840 0.278 0.000 0.759 253 L CB -0.452 41.768 42.059 0.269 0.000 0.914 253 L HN 0.675 nan 8.230 nan 0.000 0.439 254 S N -3.370 112.428 115.700 0.162 0.000 2.790 254 S HA 0.283 4.753 4.470 -0.000 0.000 0.292 254 S C 0.451 174.937 174.600 -0.189 0.000 1.197 254 S CA -0.639 57.573 58.200 0.019 0.000 0.851 254 S CB 1.593 64.831 63.200 0.062 0.000 1.217 254 S HN -0.248 nan 8.310 nan 0.000 0.526 255 V N 1.224 120.871 119.914 -0.446 0.000 2.295 255 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 255 V C 2.552 178.124 176.094 -0.871 0.000 1.049 255 V CA 2.636 64.593 62.300 -0.573 0.000 1.024 255 V CB -1.333 30.184 31.823 -0.510 0.000 0.648 255 V HN 1.037 nan 8.190 nan 0.000 0.447 256 G N -1.909 105.767 108.800 -1.875 0.000 2.551 256 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 256 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 256 G C 0.815 175.341 174.900 -0.622 0.000 1.137 256 G CA 0.116 44.464 45.100 -1.253 0.000 0.798 256 G HN 0.670 nan 8.290 nan 0.000 0.536 257 H N -0.678 118.220 119.070 -0.288 0.000 2.507 257 H HA 0.215 4.771 4.556 -0.000 0.000 0.271 257 H C 1.405 176.647 175.328 -0.143 0.000 1.224 257 H CA -0.357 55.602 56.048 -0.148 0.000 1.000 257 H CB 0.178 29.960 29.762 0.033 0.000 1.663 257 H HN 0.618 nan 8.280 nan 0.000 0.548 258 H N -0.666 118.399 119.070 -0.008 0.000 2.495 258 H HA -0.004 4.552 4.556 0.000 0.000 0.287 258 H C 1.163 176.516 175.328 0.042 0.000 1.033 258 H CA 0.632 56.684 56.048 0.007 0.000 1.307 258 H CB -0.022 29.713 29.762 -0.046 0.000 1.401 258 H HN 0.288 nan 8.280 nan 0.000 0.555 259 L N -0.148 120.870 121.223 -0.343 0.000 4.137 259 L HA -0.294 4.046 4.340 -0.000 0.000 0.421 259 L C 1.483 178.373 176.870 0.033 0.000 1.162 259 L CA 0.733 55.490 54.840 -0.139 0.000 0.978 259 L CB -1.782 40.258 42.059 -0.032 0.000 1.957 259 L HN 0.903 nan 8.230 nan 0.000 0.978 260 G N -1.312 107.670 108.800 0.302 0.000 2.159 260 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 260 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 260 G C 0.403 175.399 174.900 0.160 0.000 0.977 260 G CA 0.836 46.101 45.100 0.275 0.000 0.652 260 G HN 0.477 nan 8.290 nan 0.000 0.531 261 K N -0.040 120.456 120.400 0.160 0.000 2.583 261 K HA 0.671 4.991 4.320 -0.000 0.000 0.263 261 K C 0.434 177.095 176.600 0.102 0.000 1.038 261 K CA -0.464 55.870 56.287 0.079 0.000 1.031 261 K CB 0.618 33.145 32.500 0.045 0.000 1.399 261 K HN 0.083 nan 8.250 nan 0.000 0.531 262 S N 0.732 116.485 115.700 0.088 0.000 2.565 262 S HA 0.210 4.680 4.470 -0.000 0.000 0.276 262 S C 0.205 174.971 174.600 0.275 0.000 1.326 262 S CA -0.512 57.790 58.200 0.170 0.000 1.045 262 S CB 0.099 63.433 63.200 0.225 0.000 0.918 262 S HN 0.250 nan 8.310 nan 0.000 0.505 263 I N 5.249 125.922 120.570 0.171 0.000 2.441 263 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 263 I C -1.791 174.378 176.117 0.087 0.000 1.049 263 I CA -2.129 59.245 61.300 0.123 0.000 1.381 263 I CB 0.614 38.630 38.000 0.026 0.000 1.409 263 I HN 0.371 nan 8.210 nan 0.000 0.523 264 P HA -0.001 nan 4.420 nan 0.000 0.264 264 P C -0.346 176.869 177.300 -0.140 0.000 1.193 264 P CA -0.180 62.787 63.100 -0.221 0.000 0.763 264 P CB 0.069 31.629 31.700 -0.233 0.000 0.810 265 T N 2.927 117.373 114.554 -0.181 0.000 2.903 265 T HA -0.102 4.248 4.350 -0.000 0.000 0.299 265 T C 0.517 175.180 174.700 -0.063 0.000 1.041 265 T CA 0.494 62.537 62.100 -0.094 0.000 1.138 265 T CB -0.628 68.180 68.868 -0.100 0.000 1.040 265 T HN 0.501 nan 8.240 nan 0.000 0.524 266 D N 1.700 122.086 120.400 -0.022 0.000 2.730 266 D HA -0.194 4.446 4.640 -0.000 0.000 0.227 266 D C 1.132 177.426 176.300 -0.010 0.000 1.196 266 D CA 0.608 54.607 54.000 -0.002 0.000 0.620 266 D CB -0.982 39.819 40.800 0.001 0.000 1.012 266 D HN 0.744 nan 8.370 nan 0.000 0.411 267 N N 0.224 118.917 118.700 -0.012 0.000 2.205 267 N HA -0.204 4.535 4.740 -0.000 0.000 0.186 267 N C 1.239 176.737 175.510 -0.019 0.000 1.015 267 N CA 1.408 54.449 53.050 -0.016 0.000 0.862 267 N CB 0.199 38.685 38.487 -0.002 0.000 0.986 267 N HN 0.204 nan 8.380 nan 0.000 0.429 268 Q N -0.850 118.971 119.800 0.034 0.000 2.282 268 Q HA 0.254 4.594 4.340 -0.000 0.000 0.206 268 Q C 1.078 177.107 176.000 0.049 0.000 0.878 268 Q CA 0.061 55.902 55.803 0.063 0.000 0.944 268 Q CB 0.894 29.737 28.738 0.175 0.000 1.100 268 Q HN 0.562 nan 8.270 nan 0.000 0.509 269 I N -0.829 119.758 120.570 0.029 0.000 3.812 269 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 269 I C 0.288 176.413 176.117 0.013 0.000 1.206 269 I CA 0.338 61.653 61.300 0.024 0.000 1.370 269 I CB 0.581 38.602 38.000 0.035 0.000 1.328 269 I HN -0.201 nan 8.210 nan 0.000 0.453 270 K N 1.800 122.202 120.400 0.004 0.000 2.259 270 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 270 K C -0.636 175.956 176.600 -0.013 0.000 0.936 270 K CA -0.421 55.865 56.287 -0.001 0.000 0.810 270 K CB 2.462 34.959 32.500 -0.004 0.000 1.143 270 K HN -0.002 nan 8.250 nan 0.000 0.427 271 A N 1.741 124.557 122.820 -0.007 0.000 2.246 271 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 271 A C -0.524 177.049 177.584 -0.019 0.000 1.103 271 A CA -0.294 51.738 52.037 -0.009 0.000 0.844 271 A CB 0.173 19.177 19.000 0.006 0.000 1.136 271 A HN 0.795 nan 8.150 nan 0.000 0.500 272 R N -0.933 119.555 120.500 -0.020 0.000 2.723 272 R HA -0.089 4.251 4.340 -0.000 0.000 0.307 272 R C -1.095 175.154 176.300 -0.085 0.000 0.973 272 R CA 0.636 56.709 56.100 -0.045 0.000 0.669 272 R CB -1.575 28.702 30.300 -0.037 0.000 1.790 272 R HN 0.734 nan 8.270 nan 0.000 0.449 273 K N 0.000 120.325 120.400 -0.125 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 273 K CA 0.000 56.170 56.287 -0.194 0.000 0.838 273 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543