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 2uyr_1_X DATA FIRST_RESID 7 DATA SEQUENCE NDTLKVMTHN VYMLSTNLYP NWGQTERADL IGAADYIKNQ DVVILNEVFD DATA SEQUENCE ASASDRLLGN LKKEYPNQTA VLGRSSGSEW DKTLGNYSSS TPEDGGVAIV DATA SEQUENCE SKWPIAEKIQ YVFAKGcGPD NLSNKGFVYT KIKKNDRFVH VIGTHLQAED DATA SEQUENCE SMcGKTSPAS VRTNQLKEIQ DFIKNKNIPN NEYVLIGGDM NVNKINAENN DATA SEQUENCE NDSEYASMFK TLNASVPSYT GHTATWDATT NSIAKYNFPD SPAEYLDYII DATA SEQUENCE ASKDHANPSY IENKVLQPKS PQWTVTSWFQ KYTYNDYSDH YPVEATISM 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.482 175.510 -0.046 0.000 1.280 7 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 7 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 8 D N 0.075 120.429 120.400 -0.077 0.000 2.981 8 D HA -0.114 4.530 4.640 0.007 0.000 0.223 8 D C -0.992 175.218 176.300 -0.150 0.000 1.151 8 D CA 1.451 55.386 54.000 -0.107 0.000 0.827 8 D CB -1.649 39.108 40.800 -0.071 0.000 1.101 8 D HN 0.426 nan 8.370 nan 0.000 0.426 9 T N 0.927 115.402 114.554 -0.131 0.000 2.792 9 T HA 0.534 4.888 4.350 0.007 0.000 0.280 9 T C -0.224 174.398 174.700 -0.131 0.000 0.990 9 T CA -0.568 61.451 62.100 -0.135 0.000 0.960 9 T CB 2.125 70.954 68.868 -0.065 0.000 0.939 9 T HN 0.029 nan 8.240 nan 0.000 0.439 10 L N 3.895 125.018 121.223 -0.165 0.000 2.313 10 L HA 0.561 4.906 4.340 0.007 0.000 0.283 10 L C -0.563 176.275 176.870 -0.052 0.000 1.013 10 L CA -0.419 54.350 54.840 -0.118 0.000 0.816 10 L CB 0.950 42.900 42.059 -0.183 0.000 1.236 10 L HN 0.306 nan 8.230 nan 0.000 0.419 11 K N 4.801 125.212 120.400 0.018 0.000 2.389 11 K HA 0.521 4.845 4.320 0.007 0.000 0.261 11 K C -1.392 175.240 176.600 0.054 0.000 1.014 11 K CA -0.413 55.901 56.287 0.044 0.000 0.920 11 K CB 1.695 34.240 32.500 0.075 0.000 1.149 11 K HN 0.391 nan 8.250 nan 0.000 0.444 12 V N 4.413 124.349 119.914 0.038 0.000 2.495 12 V HA 0.491 4.615 4.120 0.007 0.000 0.298 12 V C -0.034 176.082 176.094 0.038 0.000 1.031 12 V CA -0.913 61.408 62.300 0.034 0.000 0.871 12 V CB 1.876 33.719 31.823 0.033 0.000 0.988 12 V HN 0.724 nan 8.190 nan 0.000 0.432 13 M N 3.543 123.153 119.600 0.016 0.000 2.528 13 M HA 0.690 5.174 4.480 0.007 0.000 0.321 13 M C -0.673 175.645 176.300 0.031 0.000 1.153 13 M CA -0.060 55.258 55.300 0.029 0.000 0.951 13 M CB 2.301 34.911 32.600 0.018 0.000 1.705 13 M HN 0.710 nan 8.290 nan 0.000 0.451 14 T N 2.493 117.083 114.554 0.061 0.000 2.861 14 T HA 0.439 4.793 4.350 0.007 0.000 0.287 14 T C -1.992 172.791 174.700 0.137 0.000 1.003 14 T CA -0.334 61.809 62.100 0.072 0.000 0.977 14 T CB 0.725 69.632 68.868 0.065 0.000 0.996 14 T HN 0.852 nan 8.240 nan 0.000 0.448 15 H N 4.364 123.429 119.070 -0.007 0.000 3.018 15 H HA 0.319 4.880 4.556 0.007 0.000 0.334 15 H C -0.694 174.587 175.328 -0.078 0.000 0.983 15 H CA -0.881 55.168 56.048 0.001 0.000 1.363 15 H CB 0.982 30.798 29.762 0.090 0.000 1.668 15 H HN 0.527 nan 8.280 nan 0.000 0.513 16 N N 4.386 123.033 118.700 -0.087 0.000 2.405 16 N HA -0.027 4.718 4.740 0.007 0.000 0.260 16 N C 0.833 176.099 175.510 -0.407 0.000 1.152 16 N CA 0.161 53.000 53.050 -0.351 0.000 0.948 16 N CB 1.208 39.276 38.487 -0.699 0.000 1.111 16 N HN 0.518 nan 8.380 nan 0.000 0.485 17 V N 2.710 122.401 119.914 -0.372 0.000 3.621 17 V HA 0.194 4.318 4.120 0.007 0.000 0.285 17 V C 0.439 176.477 176.094 -0.093 0.000 1.346 17 V CA -0.342 61.752 62.300 -0.343 0.000 1.104 17 V CB -1.725 29.930 31.823 -0.281 0.000 0.913 17 V HN 0.680 nan 8.190 nan 0.000 0.432 18 Y N 0.529 120.688 120.300 -0.234 0.000 3.078 18 Y HA -0.277 4.277 4.550 0.007 0.000 0.202 18 Y C 0.371 176.180 175.900 -0.152 0.000 1.322 18 Y CA 0.630 58.621 58.100 -0.182 0.000 1.118 18 Y CB -1.480 36.865 38.460 -0.192 0.000 1.343 18 Y HN 0.513 nan 8.280 nan 0.000 0.499 19 M N 2.950 122.448 119.600 -0.169 0.000 3.307 19 M HA 0.281 4.765 4.480 0.007 0.000 0.222 19 M C -0.224 176.057 176.300 -0.031 0.000 1.243 19 M CA -0.201 55.015 55.300 -0.140 0.000 1.270 19 M CB -0.000 32.540 32.600 -0.100 0.000 1.187 19 M HN 0.217 nan 8.290 nan 0.000 0.598 20 L N 0.203 121.347 121.223 -0.131 0.000 2.506 20 L HA 0.059 4.403 4.340 0.007 0.000 0.281 20 L C 1.099 178.047 176.870 0.131 0.000 1.228 20 L CA 0.025 54.874 54.840 0.015 0.000 0.850 20 L CB 0.457 42.333 42.059 -0.305 0.000 1.110 20 L HN 0.416 nan 8.230 nan 0.000 0.496 21 S N 0.438 116.257 115.700 0.198 0.000 2.546 21 S HA -0.033 4.441 4.470 0.007 0.000 0.290 21 S C 1.340 176.034 174.600 0.158 0.000 1.290 21 S CA -0.123 58.171 58.200 0.156 0.000 1.069 21 S CB 0.581 63.847 63.200 0.110 0.000 0.846 21 S HN 0.783 nan 8.310 nan 0.000 0.495 22 T N 2.334 116.952 114.554 0.106 0.000 3.072 22 T HA -0.003 4.351 4.350 0.007 0.000 0.266 22 T C 1.136 175.874 174.700 0.063 0.000 1.127 22 T CA 1.087 63.244 62.100 0.095 0.000 1.107 22 T CB -0.591 68.319 68.868 0.070 0.000 0.910 22 T HN 0.745 nan 8.240 nan 0.000 0.513 23 N N 0.574 119.299 118.700 0.042 0.000 2.409 23 N HA 0.244 4.988 4.740 0.007 0.000 0.179 23 N C 1.455 176.939 175.510 -0.042 0.000 1.032 23 N CA 0.483 53.537 53.050 0.006 0.000 0.898 23 N CB -0.066 38.423 38.487 0.003 0.000 0.971 23 N HN 0.339 nan 8.380 nan 0.000 0.441 24 L N -1.354 119.823 121.223 -0.078 0.000 2.467 24 L HA 0.170 4.514 4.340 0.007 0.000 0.213 24 L C -0.339 176.231 176.870 -0.500 0.000 1.053 24 L CA 0.338 54.977 54.840 -0.335 0.000 0.847 24 L CB 0.342 42.114 42.059 -0.478 0.000 1.075 24 L HN 0.117 nan 8.230 nan 0.000 0.479 25 Y N -0.040 120.298 120.300 0.062 0.000 2.658 25 Y HA 0.297 4.851 4.550 0.007 0.000 0.362 25 Y C -1.804 174.161 175.900 0.107 0.000 1.017 25 Y CA -1.993 56.176 58.100 0.116 0.000 1.134 25 Y CB 0.184 38.748 38.460 0.173 0.000 1.144 25 Y HN -0.075 nan 8.280 nan 0.000 0.655 26 P HA -0.089 nan 4.420 nan 0.000 0.223 26 P C -0.090 177.240 177.300 0.050 0.000 1.151 26 P CA 1.197 64.346 63.100 0.083 0.000 0.787 26 P CB 0.388 32.119 31.700 0.051 0.000 0.788 27 N N -1.324 117.351 118.700 -0.042 0.000 2.558 27 N HA 0.118 4.862 4.740 0.007 0.000 0.281 27 N C -0.239 175.092 175.510 -0.297 0.000 1.219 27 N CA -0.243 52.700 53.050 -0.179 0.000 0.942 27 N CB -0.305 37.988 38.487 -0.324 0.000 1.241 27 N HN 0.185 nan 8.380 nan 0.000 0.511 28 W N -0.500 120.829 121.300 0.048 0.000 2.818 28 W HA 0.297 4.961 4.660 0.007 0.000 0.403 28 W C 1.074 177.610 176.519 0.029 0.000 0.991 28 W CA -0.656 56.724 57.345 0.059 0.000 1.925 28 W CB 0.891 30.308 29.460 -0.072 0.000 1.166 28 W HN 0.145 nan 8.180 nan 0.000 0.605 29 G N 1.120 110.051 108.800 0.218 0.000 2.176 29 G HA2 -0.412 3.553 3.960 0.007 0.000 0.252 29 G HA3 -0.412 3.553 3.960 0.007 0.000 0.252 29 G C 0.821 175.623 174.900 -0.163 0.000 1.024 29 G CA 0.723 45.824 45.100 0.002 0.000 0.755 29 G HN 0.307 nan 8.290 nan 0.000 0.507 30 Q N -0.279 119.495 119.800 -0.043 0.000 2.002 30 Q HA -0.057 4.288 4.340 0.007 0.000 0.204 30 Q C 2.901 178.857 176.000 -0.074 0.000 0.988 30 Q CA 2.710 58.475 55.803 -0.064 0.000 0.843 30 Q CB -0.589 28.144 28.738 -0.008 0.000 0.908 30 Q HN 0.555 nan 8.270 nan 0.000 0.420 31 T N 0.417 114.950 114.554 -0.035 0.000 2.720 31 T HA -0.227 4.127 4.350 0.007 0.000 0.268 31 T C 1.647 176.323 174.700 -0.040 0.000 1.037 31 T CA 1.631 63.717 62.100 -0.024 0.000 1.144 31 T CB -0.245 68.624 68.868 0.001 0.000 0.864 31 T HN 0.373 nan 8.240 nan 0.000 0.444 32 E N 0.658 120.820 120.200 -0.063 0.000 2.046 32 E HA -0.073 4.281 4.350 0.007 0.000 0.190 32 E C 2.489 178.999 176.600 -0.150 0.000 0.982 32 E CA 0.692 57.044 56.400 -0.079 0.000 0.800 32 E CB 0.043 29.711 29.700 -0.053 0.000 0.756 32 E HN 0.339 nan 8.360 nan 0.000 0.449 33 R N 0.004 120.333 120.500 -0.285 0.000 2.120 33 R HA -0.105 4.239 4.340 0.007 0.000 0.234 33 R C 2.329 178.586 176.300 -0.071 0.000 1.123 33 R CA 0.860 56.803 56.100 -0.261 0.000 0.975 33 R CB -0.247 29.814 30.300 -0.398 0.000 0.866 33 R HN 0.166 nan 8.270 nan 0.000 0.446 34 A N 1.551 124.332 122.820 -0.065 0.000 1.908 34 A HA -0.224 4.100 4.320 0.007 0.000 0.218 34 A C 1.522 179.103 177.584 -0.004 0.000 1.181 34 A CA 1.920 53.940 52.037 -0.028 0.000 0.627 34 A CB -0.357 18.626 19.000 -0.029 0.000 0.818 34 A HN 0.177 nan 8.150 nan 0.000 0.445 35 D N -0.006 120.393 120.400 -0.002 0.000 2.097 35 D HA -0.080 4.564 4.640 0.007 0.000 0.197 35 D C 2.045 178.377 176.300 0.053 0.000 0.984 35 D CA 1.084 55.096 54.000 0.018 0.000 0.826 35 D CB -0.399 40.412 40.800 0.018 0.000 0.973 35 D HN 0.461 nan 8.370 nan 0.000 0.460 36 L N 0.556 121.825 121.223 0.077 0.000 2.017 36 L HA -0.143 4.201 4.340 0.007 0.000 0.208 36 L C 2.606 179.633 176.870 0.262 0.000 1.073 36 L CA 0.858 55.816 54.840 0.197 0.000 0.745 36 L CB -0.458 41.728 42.059 0.212 0.000 0.894 36 L HN 0.006 nan 8.230 nan 0.000 0.432 37 I N 0.126 120.815 120.570 0.199 0.000 2.163 37 I HA -0.242 3.932 4.170 0.007 0.000 0.243 37 I C 2.675 178.755 176.117 -0.061 0.000 1.085 37 I CA 1.568 62.887 61.300 0.032 0.000 1.347 37 I CB -0.989 37.037 38.000 0.042 0.000 1.044 37 I HN 0.311 nan 8.210 nan 0.000 0.408 38 G N 0.436 109.227 108.800 -0.015 0.000 2.442 38 G HA2 -0.226 3.738 3.960 0.007 0.000 0.219 38 G HA3 -0.226 3.738 3.960 0.007 0.000 0.219 38 G C 1.647 176.528 174.900 -0.031 0.000 1.141 38 G CA 0.812 45.896 45.100 -0.027 0.000 0.763 38 G HN 0.523 nan 8.290 nan 0.000 0.554 39 A N -0.084 122.736 122.820 0.001 0.000 2.251 39 A HA 0.734 5.058 4.320 0.007 0.000 0.209 39 A C 1.453 179.048 177.584 0.018 0.000 1.187 39 A CA 0.862 52.907 52.037 0.014 0.000 0.823 39 A CB -0.197 18.832 19.000 0.048 0.000 0.846 39 A HN 0.701 nan 8.150 nan 0.000 0.486 40 A N -0.290 122.514 122.820 -0.026 0.000 2.332 40 A HA 0.399 4.723 4.320 0.007 0.000 0.258 40 A C 0.650 178.179 177.584 -0.091 0.000 1.087 40 A CA -0.065 51.962 52.037 -0.017 0.000 0.802 40 A CB 0.283 19.190 19.000 -0.155 0.000 1.042 40 A HN 0.248 nan 8.150 nan 0.000 0.489 41 D N -0.355 120.058 120.400 0.022 0.000 2.194 41 D HA -0.104 4.540 4.640 0.007 0.000 0.204 41 D C 1.601 177.893 176.300 -0.013 0.000 0.964 41 D CA 1.993 56.002 54.000 0.016 0.000 0.846 41 D CB -0.175 40.673 40.800 0.081 0.000 0.962 41 D HN 0.803 nan 8.370 nan 0.000 0.490 42 Y N 0.123 120.403 120.300 -0.035 0.000 2.352 42 Y HA 0.057 4.612 4.550 0.008 0.000 0.292 42 Y C 1.938 177.816 175.900 -0.038 0.000 1.136 42 Y CA 0.572 58.645 58.100 -0.046 0.000 1.227 42 Y CB -0.545 37.863 38.460 -0.087 0.000 0.991 42 Y HN -0.103 nan 8.280 nan 0.000 0.545 43 I N 0.363 120.472 120.570 -0.768 0.000 3.793 43 I HA 0.060 4.234 4.170 0.007 0.000 0.315 43 I C 0.379 176.436 176.117 -0.099 0.000 1.275 43 I CA 0.022 60.987 61.300 -0.557 0.000 1.214 43 I CB -0.133 37.364 38.000 -0.839 0.000 1.018 43 I HN 0.089 nan 8.210 nan 0.000 0.439 44 K N 1.358 121.715 120.400 -0.073 0.000 2.107 44 K HA 0.175 4.499 4.320 0.007 0.000 0.251 44 K C 0.303 176.936 176.600 0.056 0.000 1.012 44 K CA -0.425 55.866 56.287 0.007 0.000 0.920 44 K CB 0.353 32.825 32.500 -0.047 0.000 1.033 44 K HN 0.102 nan 8.250 nan 0.000 0.478 45 N N 0.987 119.711 118.700 0.039 0.000 2.776 45 N HA -0.155 4.589 4.740 0.007 0.000 0.250 45 N C -0.873 174.704 175.510 0.112 0.000 1.112 45 N CA 0.987 54.065 53.050 0.047 0.000 0.733 45 N CB -0.739 37.766 38.487 0.028 0.000 1.097 45 N HN 0.537 nan 8.380 nan 0.000 0.558 46 Q N -0.016 119.915 119.800 0.217 0.000 2.241 46 Q HA 0.348 4.692 4.340 0.007 0.000 0.262 46 Q C 0.989 177.167 176.000 0.296 0.000 1.014 46 Q CA -0.466 55.462 55.803 0.208 0.000 0.885 46 Q CB 1.092 29.898 28.738 0.113 0.000 1.311 46 Q HN 0.018 nan 8.270 nan 0.000 0.461 47 D N -0.450 120.101 120.400 0.252 0.000 2.216 47 D HA 0.086 4.730 4.640 0.007 0.000 0.208 47 D C 0.091 176.565 176.300 0.290 0.000 0.960 47 D CA 0.924 55.149 54.000 0.375 0.000 0.861 47 D CB 0.948 41.985 40.800 0.394 0.000 0.985 47 D HN 0.133 nan 8.370 nan 0.000 0.493 48 V N 1.133 121.116 119.914 0.115 0.000 2.851 48 V HA 0.331 4.455 4.120 0.007 0.000 0.307 48 V C -0.456 175.566 176.094 -0.121 0.000 1.129 48 V CA -0.880 61.423 62.300 0.005 0.000 0.932 48 V CB 2.910 34.761 31.823 0.046 0.000 1.024 48 V HN -0.262 nan 8.190 nan 0.000 0.426 49 V N 5.120 124.887 119.914 -0.245 0.000 2.487 49 V HA 0.561 4.685 4.120 0.007 0.000 0.298 49 V C -0.413 175.605 176.094 -0.126 0.000 1.028 49 V CA -0.440 61.721 62.300 -0.232 0.000 0.860 49 V CB 1.865 33.425 31.823 -0.439 0.000 0.991 49 V HN 0.724 nan 8.190 nan 0.000 0.427 50 I N 5.590 126.128 120.570 -0.052 0.000 2.353 50 I HA 0.465 4.639 4.170 0.007 0.000 0.293 50 I C -0.478 175.625 176.117 -0.022 0.000 0.992 50 I CA -0.174 61.115 61.300 -0.018 0.000 1.268 50 I CB 1.340 39.352 38.000 0.019 0.000 1.387 50 I HN 0.362 nan 8.210 nan 0.000 0.478 51 L N 6.570 127.771 121.223 -0.037 0.000 2.346 51 L HA 0.528 4.872 4.340 0.007 0.000 0.276 51 L C -0.511 176.302 176.870 -0.096 0.000 1.006 51 L CA -0.429 54.370 54.840 -0.067 0.000 0.817 51 L CB 1.554 43.564 42.059 -0.082 0.000 1.272 51 L HN 0.622 nan 8.230 nan 0.000 0.421 52 N N 1.203 119.804 118.700 -0.165 0.000 2.328 52 N HA 0.354 5.099 4.740 0.007 0.000 0.299 52 N C -0.817 174.491 175.510 -0.337 0.000 1.179 52 N CA -0.821 52.096 53.050 -0.223 0.000 0.793 52 N CB 1.635 39.915 38.487 -0.344 0.000 1.366 52 N HN 0.583 nan 8.380 nan 0.000 0.493 53 E N -0.637 119.258 120.200 -0.509 0.000 2.637 53 E HA -0.157 4.197 4.350 0.007 0.000 0.265 53 E C -0.395 175.765 176.600 -0.734 0.000 1.073 53 E CA 0.168 56.012 56.400 -0.927 0.000 0.778 53 E CB -1.273 28.184 29.700 -0.404 0.000 1.362 53 E HN 0.426 nan 8.360 nan 0.000 0.413 54 V N -1.854 117.733 119.914 -0.544 0.000 2.008 54 V HA 0.207 4.331 4.120 0.007 0.000 0.262 54 V C 1.162 177.152 176.094 -0.173 0.000 1.580 54 V CA 0.069 62.207 62.300 -0.270 0.000 1.515 54 V CB -1.121 30.615 31.823 -0.144 0.000 1.474 54 V HN 0.205 nan 8.190 nan 0.000 0.504 55 F N 0.449 120.396 119.950 -0.005 0.000 2.219 55 F HA 0.127 4.658 4.527 0.008 0.000 0.294 55 F C 1.634 177.440 175.800 0.011 0.000 1.086 55 F CA 0.324 58.328 58.000 0.007 0.000 1.330 55 F CB 0.209 39.209 39.000 0.001 0.000 1.047 55 F HN 0.471 nan 8.300 nan 0.000 0.495 56 D N 0.578 121.087 120.400 0.182 0.000 2.358 56 D HA 0.219 4.863 4.640 0.007 0.000 0.258 56 D C 0.999 177.345 176.300 0.076 0.000 1.223 56 D CA 0.421 54.488 54.000 0.112 0.000 0.886 56 D CB 1.330 42.174 40.800 0.074 0.000 1.120 56 D HN 0.196 nan 8.370 nan 0.000 0.482 57 A N 3.302 126.166 122.820 0.073 0.000 1.870 57 A HA -0.288 4.036 4.320 0.007 0.000 0.219 57 A C 2.213 179.818 177.584 0.036 0.000 1.224 57 A CA 2.368 54.437 52.037 0.054 0.000 0.650 57 A CB -0.951 18.078 19.000 0.049 0.000 0.836 57 A HN 0.624 nan 8.150 nan 0.000 0.454 58 S N -0.094 115.625 115.700 0.031 0.000 2.355 58 S HA 0.045 4.519 4.470 0.007 0.000 0.222 58 S C 2.304 176.911 174.600 0.013 0.000 1.031 58 S CA 1.269 59.481 58.200 0.020 0.000 0.993 58 S CB -0.642 62.570 63.200 0.020 0.000 0.859 58 S HN 0.893 nan 8.310 nan 0.000 0.453 59 A N 2.139 124.967 122.820 0.013 0.000 1.898 59 A HA -0.089 4.235 4.320 0.007 0.000 0.216 59 A C 2.413 179.991 177.584 -0.009 0.000 1.181 59 A CA 1.921 53.958 52.037 -0.002 0.000 0.620 59 A CB -1.002 17.994 19.000 -0.008 0.000 0.819 59 A HN 0.614 nan 8.150 nan 0.000 0.442 60 S N 0.279 115.978 115.700 -0.002 0.000 2.368 60 S HA -0.184 4.290 4.470 0.007 0.000 0.224 60 S C 1.429 176.024 174.600 -0.008 0.000 1.029 60 S CA 1.420 59.614 58.200 -0.011 0.000 0.988 60 S CB -0.543 62.654 63.200 -0.004 0.000 0.838 60 S HN 0.503 nan 8.310 nan 0.000 0.462 61 D N 1.613 122.013 120.400 0.001 0.000 2.144 61 D HA -0.088 4.557 4.640 0.007 0.000 0.199 61 D C 2.118 178.414 176.300 -0.007 0.000 0.984 61 D CA 1.135 55.134 54.000 -0.002 0.000 0.834 61 D CB -0.376 40.426 40.800 0.002 0.000 0.955 61 D HN 0.526 nan 8.370 nan 0.000 0.465 62 R N 0.178 120.674 120.500 -0.006 0.000 2.075 62 R HA -0.098 4.246 4.340 0.007 0.000 0.232 62 R C 2.280 178.574 176.300 -0.011 0.000 1.126 62 R CA 0.637 56.733 56.100 -0.007 0.000 0.963 62 R CB -0.310 29.987 30.300 -0.005 0.000 0.858 62 R HN 0.104 nan 8.270 nan 0.000 0.435 63 L N 1.120 122.334 121.223 -0.016 0.000 2.017 63 L HA -0.118 4.227 4.340 0.007 0.000 0.208 63 L C 1.974 178.834 176.870 -0.017 0.000 1.073 63 L CA 1.678 56.507 54.840 -0.019 0.000 0.745 63 L CB -0.447 41.594 42.059 -0.030 0.000 0.894 63 L HN 0.230 nan 8.230 nan 0.000 0.432 64 L N -0.582 120.630 121.223 -0.018 0.000 2.046 64 L HA -0.130 4.215 4.340 0.007 0.000 0.208 64 L C 2.569 179.433 176.870 -0.010 0.000 1.077 64 L CA 1.265 56.095 54.840 -0.016 0.000 0.747 64 L CB -1.507 40.539 42.059 -0.022 0.000 0.896 64 L HN 0.480 nan 8.230 nan 0.000 0.432 65 G N 0.176 108.968 108.800 -0.013 0.000 2.440 65 G HA2 -0.280 3.685 3.960 0.007 0.000 0.218 65 G HA3 -0.280 3.685 3.960 0.007 0.000 0.218 65 G C 1.376 176.269 174.900 -0.012 0.000 1.154 65 G CA 0.884 45.975 45.100 -0.013 0.000 0.767 65 G HN 0.357 nan 8.290 nan 0.000 0.552 66 N N 0.598 119.292 118.700 -0.010 0.000 2.244 66 N HA -0.025 4.719 4.740 0.007 0.000 0.183 66 N C 2.121 177.628 175.510 -0.006 0.000 1.016 66 N CA 0.602 53.646 53.050 -0.010 0.000 0.866 66 N CB -0.290 38.192 38.487 -0.009 0.000 0.980 66 N HN 0.311 nan 8.380 nan 0.000 0.430 67 L N 0.698 121.929 121.223 0.015 0.000 2.552 67 L HA 0.042 4.386 4.340 0.007 0.000 0.227 67 L C 2.072 178.977 176.870 0.058 0.000 1.146 67 L CA 0.359 55.242 54.840 0.072 0.000 0.858 67 L CB -0.118 42.008 42.059 0.110 0.000 0.969 67 L HN -0.057 nan 8.230 nan 0.000 0.451 68 K N 0.721 121.125 120.400 0.007 0.000 2.160 68 K HA -0.221 4.103 4.320 0.007 0.000 0.206 68 K C 2.087 178.650 176.600 -0.063 0.000 1.047 68 K CA 1.249 57.525 56.287 -0.019 0.000 0.930 68 K CB -0.018 32.465 32.500 -0.027 0.000 0.720 68 K HN 0.085 nan 8.250 nan 0.000 0.450 69 K N 1.338 121.689 120.400 -0.082 0.000 2.057 69 K HA -0.120 4.204 4.320 0.007 0.000 0.206 69 K C 1.830 178.308 176.600 -0.203 0.000 1.050 69 K CA 1.653 57.868 56.287 -0.119 0.000 0.935 69 K CB -0.024 32.416 32.500 -0.099 0.000 0.715 69 K HN 0.197 nan 8.250 nan 0.000 0.439 70 E N -1.808 118.213 120.200 -0.299 0.000 2.276 70 E HA -0.007 4.348 4.350 0.007 0.000 0.193 70 E C -0.427 175.710 176.600 -0.771 0.000 0.983 70 E CA 0.183 56.230 56.400 -0.589 0.000 0.861 70 E CB 0.317 29.540 29.700 -0.794 0.000 0.817 70 E HN 0.246 nan 8.360 nan 0.000 0.485 71 Y N 0.040 120.273 120.300 -0.112 0.000 2.658 71 Y HA 0.290 4.843 4.550 0.006 0.000 0.362 71 Y C -2.066 173.778 175.900 -0.094 0.000 1.017 71 Y CA -2.319 55.716 58.100 -0.108 0.000 1.134 71 Y CB 1.303 39.712 38.460 -0.086 0.000 1.144 71 Y HN 0.093 nan 8.280 nan 0.000 0.655 72 P HA -0.064 nan 4.420 nan 0.000 0.229 72 P C -0.378 176.911 177.300 -0.019 0.000 1.160 72 P CA 0.850 63.930 63.100 -0.033 0.000 0.777 72 P CB 0.494 32.151 31.700 -0.071 0.000 0.814 73 N N 1.676 120.375 118.700 -0.002 0.000 2.420 73 N HA 0.166 4.910 4.740 0.007 0.000 0.249 73 N C 0.026 175.536 175.510 -0.001 0.000 1.033 73 N CA 0.133 53.182 53.050 -0.001 0.000 0.944 73 N CB 1.011 39.510 38.487 0.020 0.000 1.113 73 N HN 0.288 nan 8.380 nan 0.000 0.502 74 Q N 0.319 120.098 119.800 -0.036 0.000 2.397 74 Q HA 0.341 4.686 4.340 0.007 0.000 0.275 74 Q C -0.016 175.913 176.000 -0.118 0.000 1.090 74 Q CA -0.900 54.870 55.803 -0.056 0.000 0.809 74 Q CB 2.270 30.977 28.738 -0.050 0.000 1.362 74 Q HN 0.564 nan 8.270 nan 0.000 0.431 75 T N -1.732 112.742 114.554 -0.133 0.000 2.816 75 T HA 0.684 5.039 4.350 0.007 0.000 0.282 75 T C 0.439 174.978 174.700 -0.268 0.000 0.993 75 T CA -0.511 61.423 62.100 -0.276 0.000 0.994 75 T CB 1.013 69.764 68.868 -0.196 0.000 1.025 75 T HN 0.643 nan 8.240 nan 0.000 0.529 76 A N 0.966 123.496 122.820 -0.482 0.000 2.366 76 A HA 0.522 4.846 4.320 0.007 0.000 0.250 76 A C 0.370 178.009 177.584 0.092 0.000 1.099 76 A CA -0.731 51.169 52.037 -0.229 0.000 0.794 76 A CB -0.170 18.630 19.000 -0.332 0.000 1.056 76 A HN 0.862 nan 8.150 nan 0.000 0.499 77 V N 1.783 121.801 119.914 0.173 0.000 2.508 77 V HA 0.098 4.223 4.120 0.007 0.000 0.281 77 V C 0.504 176.807 176.094 0.349 0.000 1.041 77 V CA -0.387 62.041 62.300 0.214 0.000 1.016 77 V CB 0.598 32.493 31.823 0.121 0.000 0.984 77 V HN 0.773 nan 8.190 nan 0.000 0.478 78 L N 6.065 127.461 121.223 0.288 0.000 2.747 78 L HA 0.231 4.576 4.340 0.007 0.000 0.286 78 L C 1.240 178.159 176.870 0.080 0.000 1.216 78 L CA 1.847 56.739 54.840 0.086 0.000 0.930 78 L CB -0.533 41.518 42.059 -0.013 0.000 1.216 78 L HN 1.065 nan 8.230 nan 0.000 0.486 79 G N 3.525 112.344 108.800 0.032 0.000 2.143 79 G HA2 -0.356 3.608 3.960 0.007 0.000 0.249 79 G HA3 -0.356 3.608 3.960 0.007 0.000 0.249 79 G C 1.128 176.160 174.900 0.221 0.000 0.981 79 G CA 0.575 45.759 45.100 0.140 0.000 0.665 79 G HN 0.812 nan 8.290 nan 0.000 0.528 80 R N 0.302 120.938 120.500 0.227 0.000 2.206 80 R HA 0.383 4.727 4.340 0.007 0.000 0.198 80 R C 1.100 177.533 176.300 0.222 0.000 0.986 80 R CA 1.543 57.765 56.100 0.202 0.000 1.029 80 R CB 0.172 30.579 30.300 0.179 0.000 0.966 80 R HN 0.815 nan 8.270 nan 0.000 0.487 81 S N -1.795 114.059 115.700 0.256 0.000 2.615 81 S HA 0.207 4.681 4.470 0.007 0.000 0.269 81 S C -0.280 174.339 174.600 0.032 0.000 1.161 81 S CA -0.513 57.803 58.200 0.194 0.000 0.817 81 S CB 1.605 64.904 63.200 0.166 0.000 1.131 81 S HN 0.070 nan 8.310 nan 0.000 0.467 82 S N -0.776 114.878 115.700 -0.077 0.000 2.855 82 S HA 0.527 5.001 4.470 0.007 0.000 0.249 82 S C 0.799 175.386 174.600 -0.021 0.000 1.033 82 S CA -0.174 57.879 58.200 -0.244 0.000 1.038 82 S CB -0.190 62.653 63.200 -0.594 0.000 0.960 82 S HN 1.237 nan 8.310 nan 0.000 0.548 83 G N 1.997 110.845 108.800 0.080 0.000 2.489 83 G HA2 0.360 4.324 3.960 0.007 0.000 0.271 83 G HA3 0.360 4.324 3.960 0.007 0.000 0.271 83 G C 0.902 175.846 174.900 0.073 0.000 1.427 83 G CA 0.041 45.175 45.100 0.058 0.000 1.057 83 G HN 0.627 nan 8.290 nan 0.000 0.532 84 S N -0.517 115.198 115.700 0.026 0.000 2.603 84 S HA -0.050 4.424 4.470 0.007 0.000 0.220 84 S C 1.715 176.292 174.600 -0.038 0.000 0.967 84 S CA 1.171 59.379 58.200 0.012 0.000 0.920 84 S CB -0.072 63.129 63.200 0.001 0.000 0.773 84 S HN 0.705 nan 8.310 nan 0.000 0.529 85 E N 0.616 120.753 120.200 -0.104 0.000 2.331 85 E HA -0.149 4.205 4.350 0.007 0.000 0.199 85 E C -0.529 175.777 176.600 -0.490 0.000 1.008 85 E CA 0.453 56.673 56.400 -0.300 0.000 0.843 85 E CB -0.419 29.057 29.700 -0.373 0.000 0.761 85 E HN 0.820 nan 8.360 nan 0.000 0.507 86 W N 1.189 122.469 121.300 -0.034 0.000 2.529 86 W HA 0.298 4.962 4.660 0.007 0.000 0.321 86 W C 0.723 177.231 176.519 -0.018 0.000 1.047 86 W CA -0.952 56.374 57.345 -0.031 0.000 1.216 86 W CB 1.482 30.899 29.460 -0.073 0.000 1.357 86 W HN -0.236 nan 8.180 nan 0.000 0.489 87 D N 1.328 121.875 120.400 0.244 0.000 2.219 87 D HA -0.077 4.568 4.640 0.007 0.000 0.205 87 D C 0.349 176.737 176.300 0.147 0.000 0.970 87 D CA 1.452 55.547 54.000 0.159 0.000 0.851 87 D CB 0.499 41.390 40.800 0.151 0.000 0.943 87 D HN 0.252 nan 8.370 nan 0.000 0.488 88 K N -0.845 119.663 120.400 0.180 0.000 2.568 88 K HA 0.287 4.611 4.320 0.007 0.000 0.273 88 K C -1.562 175.027 176.600 -0.019 0.000 0.951 88 K CA -0.411 55.924 56.287 0.080 0.000 0.854 88 K CB 2.342 34.892 32.500 0.083 0.000 1.424 88 K HN -0.270 nan 8.250 nan 0.000 0.427 89 T N 3.253 117.725 114.554 -0.136 0.000 2.847 89 T HA 0.503 4.858 4.350 0.007 0.000 0.291 89 T C -0.742 173.800 174.700 -0.264 0.000 0.998 89 T CA -0.576 61.327 62.100 -0.329 0.000 0.967 89 T CB 0.504 69.101 68.868 -0.452 0.000 0.954 89 T HN 0.306 nan 8.240 nan 0.000 0.441 90 L N 1.898 122.925 121.223 -0.326 0.000 2.279 90 L HA 0.890 5.235 4.340 0.007 0.000 0.262 90 L C 1.020 177.495 176.870 -0.659 0.000 1.019 90 L CA -0.786 53.849 54.840 -0.342 0.000 0.823 90 L CB 1.464 43.433 42.059 -0.151 0.000 1.358 90 L HN 0.890 nan 8.230 nan 0.000 0.432 91 G N 0.648 109.051 108.800 -0.662 0.000 2.642 91 G HA2 -0.308 3.656 3.960 0.007 0.000 0.231 91 G HA3 -0.308 3.656 3.960 0.007 0.000 0.231 91 G C -0.093 174.608 174.900 -0.332 0.000 1.338 91 G CA 0.161 44.837 45.100 -0.706 0.000 0.883 91 G HN 0.880 nan 8.290 nan 0.000 0.570 92 N N 0.267 118.816 118.700 -0.253 0.000 3.111 92 N HA 0.169 4.913 4.740 0.007 0.000 0.302 92 N C 0.184 175.626 175.510 -0.114 0.000 1.317 92 N CA -0.217 52.756 53.050 -0.128 0.000 1.151 92 N CB -0.272 38.168 38.487 -0.078 0.000 1.456 92 N HN 0.552 nan 8.380 nan 0.000 0.547 93 Y N 1.165 121.336 120.300 -0.215 0.000 2.425 93 Y HA 0.113 4.668 4.550 0.008 0.000 0.331 93 Y C -0.247 175.578 175.900 -0.124 0.000 1.157 93 Y CA 0.211 58.197 58.100 -0.190 0.000 1.372 93 Y CB 0.853 39.178 38.460 -0.224 0.000 1.253 93 Y HN 0.016 nan 8.280 nan 0.000 0.536 94 S N 3.174 118.259 115.700 -1.025 0.000 2.619 94 S HA 0.302 4.777 4.470 0.007 0.000 0.280 94 S C 0.064 174.200 174.600 -0.772 0.000 1.150 94 S CA -0.219 57.580 58.200 -0.668 0.000 0.978 94 S CB 0.854 63.856 63.200 -0.329 0.000 1.041 94 S HN 0.819 nan 8.310 nan 0.000 0.485 95 S N 2.916 118.357 115.700 -0.433 0.000 2.561 95 S HA -0.012 4.462 4.470 0.007 0.000 0.225 95 S C 1.480 175.998 174.600 -0.137 0.000 0.977 95 S CA 0.697 58.770 58.200 -0.213 0.000 0.926 95 S CB -0.266 62.932 63.200 -0.002 0.000 0.769 95 S HN 0.899 nan 8.310 nan 0.000 0.533 96 S N 1.250 116.860 115.700 -0.150 0.000 2.497 96 S HA 0.070 4.544 4.470 0.007 0.000 0.218 96 S C 0.875 175.416 174.600 -0.098 0.000 1.023 96 S CA 0.012 58.154 58.200 -0.096 0.000 0.913 96 S CB -0.874 62.280 63.200 -0.076 0.000 0.800 96 S HN 0.551 nan 8.310 nan 0.000 0.505 97 T N 2.111 116.584 114.554 -0.134 0.000 2.817 97 T HA 0.288 4.643 4.350 0.007 0.000 0.295 97 T C -1.349 173.295 174.700 -0.094 0.000 0.958 97 T CA -1.258 60.775 62.100 -0.112 0.000 1.157 97 T CB 0.675 69.467 68.868 -0.127 0.000 0.898 97 T HN 0.050 nan 8.240 nan 0.000 0.536 98 P HA -0.100 nan 4.420 nan 0.000 0.216 98 P C 0.420 177.689 177.300 -0.052 0.000 1.150 98 P CA 1.253 64.319 63.100 -0.056 0.000 0.843 98 P CB 0.261 31.929 31.700 -0.054 0.000 0.787 99 E N 0.150 120.307 120.200 -0.071 0.000 2.235 99 E HA 0.282 4.636 4.350 0.007 0.000 0.265 99 E C -0.578 176.011 176.600 -0.018 0.000 0.940 99 E CA -0.946 55.411 56.400 -0.071 0.000 0.819 99 E CB 1.037 30.626 29.700 -0.184 0.000 1.206 99 E HN -0.020 nan 8.360 nan 0.000 0.409 100 D N 0.395 120.839 120.400 0.072 0.000 2.511 100 D HA 0.326 4.970 4.640 0.007 0.000 0.276 100 D C 0.969 177.399 176.300 0.218 0.000 1.220 100 D CA -0.380 53.700 54.000 0.132 0.000 1.077 100 D CB 0.367 41.270 40.800 0.172 0.000 1.126 100 D HN 0.450 nan 8.370 nan 0.000 0.583 101 G N -2.676 106.240 108.800 0.193 0.000 2.777 101 G HA2 0.325 4.290 3.960 0.007 0.000 0.211 101 G HA3 0.325 4.290 3.960 0.007 0.000 0.211 101 G C 1.217 176.274 174.900 0.262 0.000 1.149 101 G CA 0.099 45.321 45.100 0.204 0.000 0.785 101 G HN 1.198 nan 8.290 nan 0.000 0.536 102 G N -1.195 107.707 108.800 0.170 0.000 2.189 102 G HA2 -0.254 3.710 3.960 0.007 0.000 0.267 102 G HA3 -0.254 3.710 3.960 0.007 0.000 0.267 102 G C 0.202 174.996 174.900 -0.176 0.000 0.975 102 G CA 0.417 45.353 45.100 -0.272 0.000 0.644 102 G HN 0.787 nan 8.290 nan 0.000 0.537 103 V N 0.586 120.491 119.914 -0.015 0.000 2.398 103 V HA 0.839 4.964 4.120 0.007 0.000 0.286 103 V C 0.490 176.620 176.094 0.060 0.000 1.026 103 V CA -0.002 62.308 62.300 0.016 0.000 0.868 103 V CB 1.421 33.281 31.823 0.062 0.000 0.982 103 V HN 1.262 nan 8.190 nan 0.000 0.443 104 A N 5.661 128.502 122.820 0.034 0.000 2.498 104 A HA 0.935 5.259 4.320 0.007 0.000 0.298 104 A C -1.122 176.478 177.584 0.027 0.000 1.075 104 A CA -0.598 51.471 52.037 0.054 0.000 0.714 104 A CB 1.510 20.518 19.000 0.014 0.000 1.299 104 A HN 0.714 nan 8.150 nan 0.000 0.407 105 I N 1.597 122.185 120.570 0.028 0.000 2.465 105 I HA 0.545 4.719 4.170 0.007 0.000 0.291 105 I C -0.483 175.614 176.117 -0.032 0.000 1.014 105 I CA -1.011 60.288 61.300 -0.003 0.000 1.093 105 I CB 2.100 40.116 38.000 0.026 0.000 1.267 105 I HN 0.609 nan 8.210 nan 0.000 0.431 106 V N 2.165 122.034 119.914 -0.074 0.000 2.864 106 V HA 0.851 4.975 4.120 0.007 0.000 0.314 106 V C -0.574 175.483 176.094 -0.061 0.000 1.073 106 V CA -0.354 61.907 62.300 -0.066 0.000 0.956 106 V CB 1.911 33.690 31.823 -0.074 0.000 1.023 106 V HN 0.736 nan 8.190 nan 0.000 0.435 107 S N 1.367 117.106 115.700 0.064 0.000 2.541 107 S HA 0.454 4.929 4.470 0.007 0.000 0.271 107 S C 0.325 175.028 174.600 0.171 0.000 1.133 107 S CA -0.212 58.075 58.200 0.144 0.000 0.876 107 S CB 2.052 65.334 63.200 0.136 0.000 1.105 107 S HN 1.140 nan 8.310 nan 0.000 0.470 108 K N 1.362 121.826 120.400 0.107 0.000 2.418 108 K HA 0.118 4.442 4.320 0.007 0.000 0.195 108 K C -0.374 175.917 176.600 -0.515 0.000 1.035 108 K CA 0.009 56.116 56.287 -0.299 0.000 1.003 108 K CB 0.070 32.255 32.500 -0.525 0.000 0.793 108 K HN 0.494 nan 8.250 nan 0.000 0.494 109 W N 2.002 123.320 121.300 0.030 0.000 2.578 109 W HA 0.369 5.032 4.660 0.005 0.000 0.346 109 W C -2.398 174.125 176.519 0.006 0.000 1.075 109 W CA -3.026 54.322 57.345 0.004 0.000 1.233 109 W CB 0.610 30.067 29.460 -0.006 0.000 1.358 109 W HN -0.212 nan 8.180 nan 0.000 0.574 110 P HA 0.084 nan 4.420 nan 0.000 0.269 110 P C -0.474 176.912 177.300 0.144 0.000 1.209 110 P CA 0.267 63.454 63.100 0.145 0.000 0.776 110 P CB 0.638 32.415 31.700 0.129 0.000 0.876 111 I N 1.845 122.470 120.570 0.092 0.000 2.291 111 I HA 0.211 4.385 4.170 0.007 0.000 0.290 111 I C 1.436 177.596 176.117 0.072 0.000 1.050 111 I CA -0.432 60.910 61.300 0.069 0.000 1.245 111 I CB 1.165 39.180 38.000 0.025 0.000 1.405 111 I HN 0.352 nan 8.210 nan 0.000 0.478 112 A N 5.130 128.008 122.820 0.097 0.000 2.014 112 A HA 0.008 4.333 4.320 0.007 0.000 0.218 112 A C 0.814 178.431 177.584 0.055 0.000 1.163 112 A CA 1.140 53.229 52.037 0.086 0.000 0.652 112 A CB 0.006 19.062 19.000 0.092 0.000 0.808 112 A HN 0.776 nan 8.150 nan 0.000 0.449 113 E N -1.091 119.146 120.200 0.063 0.000 2.347 113 E HA 0.443 4.797 4.350 0.007 0.000 0.285 113 E C -1.839 174.857 176.600 0.159 0.000 0.925 113 E CA -0.510 55.969 56.400 0.131 0.000 0.779 113 E CB 1.086 30.906 29.700 0.200 0.000 1.233 113 E HN 0.199 nan 8.360 nan 0.000 0.414 114 K N 4.424 124.957 120.400 0.222 0.000 2.579 114 K HA 0.457 4.781 4.320 0.007 0.000 0.250 114 K C -0.939 175.969 176.600 0.513 0.000 0.952 114 K CA -0.621 55.846 56.287 0.300 0.000 0.857 114 K CB 1.221 33.780 32.500 0.098 0.000 1.123 114 K HN 0.303 nan 8.250 nan 0.000 0.433 115 I N 3.236 124.144 120.570 0.563 0.000 2.433 115 I HA 0.213 4.387 4.170 0.007 0.000 0.292 115 I C 0.013 176.155 176.117 0.041 0.000 1.001 115 I CA -0.780 60.740 61.300 0.366 0.000 1.119 115 I CB 1.721 39.935 38.000 0.357 0.000 1.289 115 I HN 0.653 nan 8.210 nan 0.000 0.438 116 Q N 5.641 125.142 119.800 -0.498 0.000 2.274 116 Q HA 0.564 4.908 4.340 0.007 0.000 0.260 116 Q C -1.945 173.648 176.000 -0.679 0.000 0.974 116 Q CA -0.720 54.550 55.803 -0.888 0.000 0.876 116 Q CB 2.575 30.327 28.738 -1.644 0.000 1.297 116 Q HN 0.604 nan 8.270 nan 0.000 0.446 117 Y N 1.732 121.433 120.300 -0.998 0.000 2.361 117 Y HA 0.489 5.043 4.550 0.007 0.000 0.337 117 Y C -1.535 173.830 175.900 -0.892 0.000 0.965 117 Y CA -0.996 56.492 58.100 -1.021 0.000 1.091 117 Y CB 1.888 39.286 38.460 -1.770 0.000 1.182 117 Y HN 0.580 nan 8.280 nan 0.000 0.450 118 V N 7.464 126.971 119.914 -0.678 0.000 2.394 118 V HA 0.264 4.388 4.120 0.007 0.000 0.282 118 V C -0.144 175.799 176.094 -0.251 0.000 1.031 118 V CA -0.705 61.338 62.300 -0.428 0.000 0.881 118 V CB 0.658 32.331 31.823 -0.249 0.000 0.982 118 V HN 0.677 nan 8.190 nan 0.000 0.451 119 F N 2.541 122.520 119.950 0.048 0.000 2.595 119 F HA 0.148 4.680 4.527 0.007 0.000 0.359 119 F C 1.654 177.478 175.800 0.040 0.000 1.147 119 F CA 0.330 58.414 58.000 0.141 0.000 1.341 119 F CB 0.683 39.758 39.000 0.124 0.000 1.104 119 F HN 0.631 nan 8.300 nan 0.000 0.603 120 A N 2.997 125.995 122.820 0.296 0.000 1.854 120 A HA -0.025 4.299 4.320 0.007 0.000 0.214 120 A C 0.693 178.333 177.584 0.094 0.000 1.192 120 A CA 0.991 53.108 52.037 0.133 0.000 0.611 120 A CB -0.186 18.884 19.000 0.117 0.000 0.832 120 A HN 0.681 nan 8.150 nan 0.000 0.442 121 K N -0.886 119.567 120.400 0.089 0.000 2.159 121 K HA 0.551 4.875 4.320 0.007 0.000 0.266 121 K C -0.027 176.592 176.600 0.031 0.000 0.975 121 K CA 0.263 56.572 56.287 0.036 0.000 0.865 121 K CB 1.751 34.254 32.500 0.005 0.000 1.087 121 K HN 0.404 nan 8.250 nan 0.000 0.446 122 G N 0.348 109.158 108.800 0.017 0.000 2.866 122 G HA2 0.627 4.592 3.960 0.007 0.000 0.289 122 G HA3 0.627 4.592 3.960 0.007 0.000 0.289 122 G C -1.587 173.309 174.900 -0.007 0.000 1.396 122 G CA -0.403 44.702 45.100 0.008 0.000 0.848 122 G HN 0.663 nan 8.290 nan 0.000 0.515 123 c N -1.222 117.371 118.600 -0.011 0.000 3.082 123 c HA 0.817 5.392 4.570 0.007 0.000 0.324 123 c C 1.087 175.169 174.090 -0.013 0.000 1.210 123 c CA 1.107 57.428 56.329 -0.014 0.000 1.366 123 c CB 0.756 43.255 42.510 -0.019 0.000 1.756 123 c HN 2.339 nan 8.230 nan 0.000 0.485 124 G N 5.471 114.266 108.800 -0.009 0.000 2.602 124 G HA2 -0.213 3.751 3.960 0.007 0.000 0.306 124 G HA3 -0.213 3.751 3.960 0.007 0.000 0.306 124 G C -1.334 173.561 174.900 -0.009 0.000 1.301 124 G CA 0.565 45.662 45.100 -0.005 0.000 0.974 124 G HN 0.606 nan 8.290 nan 0.000 0.547 125 P HA 0.039 nan 4.420 nan 0.000 0.221 125 P C 0.991 178.269 177.300 -0.036 0.000 1.150 125 P CA 1.786 64.877 63.100 -0.014 0.000 0.800 125 P CB -0.143 31.559 31.700 0.005 0.000 0.787 126 D N -0.091 120.288 120.400 -0.035 0.000 2.221 126 D HA -0.162 4.483 4.640 0.007 0.000 0.204 126 D C 1.712 177.992 176.300 -0.033 0.000 0.982 126 D CA 0.941 54.915 54.000 -0.044 0.000 0.857 126 D CB -1.166 39.613 40.800 -0.035 0.000 0.934 126 D HN 0.149 nan 8.370 nan 0.000 0.475 127 N N -0.380 118.305 118.700 -0.026 0.000 2.519 127 N HA -0.102 4.642 4.740 0.007 0.000 0.186 127 N C 0.485 175.972 175.510 -0.038 0.000 1.062 127 N CA 0.388 53.424 53.050 -0.023 0.000 0.910 127 N CB 0.061 38.536 38.487 -0.019 0.000 0.958 127 N HN -0.005 nan 8.380 nan 0.000 0.445 128 L N -0.713 120.480 121.223 -0.050 0.000 2.728 128 L HA 0.303 4.647 4.340 0.007 0.000 0.235 128 L C 1.491 178.311 176.870 -0.084 0.000 1.197 128 L CA 0.353 55.155 54.840 -0.064 0.000 0.992 128 L CB -0.251 41.772 42.059 -0.061 0.000 1.263 128 L HN 0.033 nan 8.230 nan 0.000 0.484 129 S N -0.429 115.226 115.700 -0.076 0.000 2.691 129 S HA 0.154 4.628 4.470 0.007 0.000 0.241 129 S C 0.691 175.259 174.600 -0.053 0.000 1.077 129 S CA 0.161 58.312 58.200 -0.081 0.000 0.900 129 S CB 0.136 63.287 63.200 -0.083 0.000 0.805 129 S HN 0.505 nan 8.310 nan 0.000 0.529 130 N N 0.850 119.519 118.700 -0.051 0.000 2.989 130 N HA -0.082 4.662 4.740 0.007 0.000 0.247 130 N C -1.179 174.306 175.510 -0.041 0.000 1.119 130 N CA 0.351 53.362 53.050 -0.064 0.000 0.755 130 N CB -0.985 37.458 38.487 -0.073 0.000 1.100 130 N HN 0.331 nan 8.380 nan 0.000 0.550 131 K N 0.558 120.959 120.400 0.003 0.000 2.380 131 K HA 0.548 4.872 4.320 0.007 0.000 0.267 131 K C 1.227 177.697 176.600 -0.217 0.000 0.990 131 K CA 0.791 57.091 56.287 0.022 0.000 0.946 131 K CB 0.742 33.340 32.500 0.163 0.000 0.937 131 K HN 0.413 nan 8.250 nan 0.000 0.491 132 G N 0.868 109.367 108.800 -0.502 0.000 2.435 132 G HA2 0.416 4.380 3.960 0.007 0.000 0.228 132 G HA3 0.416 4.380 3.960 0.007 0.000 0.228 132 G C -1.723 172.800 174.900 -0.628 0.000 1.198 132 G CA -0.742 43.608 45.100 -1.250 0.000 0.948 132 G HN 0.473 nan 8.290 nan 0.000 0.487 133 F N -1.119 118.509 119.950 -0.536 0.000 2.626 133 F HA 0.845 5.376 4.527 0.006 0.000 0.311 133 F C -0.817 174.865 175.800 -0.196 0.000 1.088 133 F CA -1.537 56.313 58.000 -0.249 0.000 0.949 133 F CB 1.900 40.792 39.000 -0.180 0.000 1.322 133 F HN 0.379 nan 8.300 nan 0.000 0.461 134 V N 2.517 122.517 119.914 0.143 0.000 2.370 134 V HA 0.270 4.395 4.120 0.007 0.000 0.283 134 V C -1.171 175.106 176.094 0.304 0.000 1.023 134 V CA -0.707 61.688 62.300 0.158 0.000 0.857 134 V CB 1.106 33.068 31.823 0.231 0.000 0.985 134 V HN 0.799 nan 8.190 nan 0.000 0.443 135 Y N 4.856 125.278 120.300 0.202 0.000 2.330 135 Y HA 0.659 5.213 4.550 0.006 0.000 0.336 135 Y C 0.393 176.443 175.900 0.250 0.000 1.036 135 Y CA -0.352 57.897 58.100 0.248 0.000 1.125 135 Y CB 1.515 40.152 38.460 0.296 0.000 1.194 135 Y HN 0.754 nan 8.280 nan 0.000 0.469 136 T N 3.526 117.783 114.554 -0.495 0.000 2.893 136 T HA 0.406 4.761 4.350 0.007 0.000 0.291 136 T C -1.279 172.987 174.700 -0.723 0.000 1.028 136 T CA -1.216 60.611 62.100 -0.456 0.000 0.995 136 T CB 1.735 70.525 68.868 -0.128 0.000 1.051 136 T HN 0.730 nan 8.240 nan 0.000 0.470 137 K N 2.897 123.028 120.400 -0.448 0.000 2.339 137 K HA 0.634 4.958 4.320 0.007 0.000 0.264 137 K C -1.305 175.228 176.600 -0.112 0.000 0.986 137 K CA -0.860 55.226 56.287 -0.336 0.000 0.866 137 K CB 0.691 33.079 32.500 -0.187 0.000 1.103 137 K HN 0.675 nan 8.250 nan 0.000 0.441 138 I N 3.513 124.044 120.570 -0.065 0.000 2.441 138 I HA 0.239 4.413 4.170 0.007 0.000 0.295 138 I C -0.634 175.555 176.117 0.121 0.000 0.994 138 I CA -0.972 60.363 61.300 0.058 0.000 1.144 138 I CB 1.862 39.885 38.000 0.038 0.000 1.314 138 I HN 0.446 nan 8.210 nan 0.000 0.445 139 K N 6.835 127.308 120.400 0.121 0.000 2.299 139 K HA 0.276 4.600 4.320 0.007 0.000 0.268 139 K C -0.718 175.768 176.600 -0.190 0.000 1.075 139 K CA -0.320 55.902 56.287 -0.108 0.000 0.936 139 K CB 0.480 32.978 32.500 -0.004 0.000 1.228 139 K HN 0.376 nan 8.250 nan 0.000 0.454 140 K N 4.717 124.857 120.400 -0.432 0.000 2.478 140 K HA 0.221 4.545 4.320 0.007 0.000 0.236 140 K C -0.879 175.337 176.600 -0.639 0.000 1.021 140 K CA -0.313 55.475 56.287 -0.832 0.000 1.010 140 K CB 0.198 32.020 32.500 -1.130 0.000 1.331 140 K HN 0.712 nan 8.250 nan 0.000 0.470 141 N N 4.478 122.911 118.700 -0.445 0.000 2.681 141 N HA -0.182 4.562 4.740 0.007 0.000 0.259 141 N C -0.790 174.570 175.510 -0.251 0.000 1.066 141 N CA 1.535 54.427 53.050 -0.263 0.000 0.717 141 N CB -0.827 37.510 38.487 -0.250 0.000 0.885 141 N HN 0.968 nan 8.380 nan 0.000 0.547 142 D N -3.154 117.077 120.400 -0.281 0.000 2.758 142 D HA -0.250 4.394 4.640 0.007 0.000 0.191 142 D C 0.398 176.489 176.300 -0.347 0.000 1.036 142 D CA 1.351 55.178 54.000 -0.288 0.000 1.030 142 D CB -0.493 40.213 40.800 -0.157 0.000 1.109 142 D HN 0.629 nan 8.370 nan 0.000 0.430 143 R N -0.161 120.129 120.500 -0.351 0.000 2.368 143 R HA 0.527 4.871 4.340 0.007 0.000 0.302 143 R C -0.589 175.484 176.300 -0.379 0.000 1.002 143 R CA -0.370 55.569 56.100 -0.268 0.000 0.929 143 R CB 0.626 30.830 30.300 -0.159 0.000 1.073 143 R HN -0.184 nan 8.270 nan 0.000 0.464 144 F N 4.135 124.056 119.950 -0.048 0.000 2.410 144 F HA 0.257 4.789 4.527 0.007 0.000 0.349 144 F C 0.360 176.092 175.800 -0.112 0.000 1.117 144 F CA -0.736 57.195 58.000 -0.114 0.000 1.104 144 F CB 1.753 40.690 39.000 -0.106 0.000 1.122 144 F HN 0.189 nan 8.300 nan 0.000 0.483 145 V N 1.135 121.053 119.914 0.006 0.000 2.715 145 V HA 0.564 4.689 4.120 0.007 0.000 0.310 145 V C -0.793 175.193 176.094 -0.179 0.000 1.054 145 V CA -0.667 61.647 62.300 0.023 0.000 0.928 145 V CB 1.737 33.572 31.823 0.020 0.000 1.007 145 V HN 0.700 nan 8.190 nan 0.000 0.437 146 H N 2.761 121.877 119.070 0.076 0.000 2.481 146 H HA 0.704 5.265 4.556 0.007 0.000 0.333 146 H C -1.203 174.123 175.328 -0.003 0.000 1.066 146 H CA -0.583 55.467 56.048 0.002 0.000 1.209 146 H CB 2.233 32.064 29.762 0.116 0.000 1.445 146 H HN 0.618 nan 8.280 nan 0.000 0.488 147 V N 5.426 125.343 119.914 0.006 0.000 2.483 147 V HA 0.180 4.304 4.120 0.007 0.000 0.297 147 V C -0.108 176.011 176.094 0.041 0.000 1.027 147 V CA -0.730 61.589 62.300 0.032 0.000 0.855 147 V CB 1.837 33.667 31.823 0.013 0.000 0.995 147 V HN 0.579 nan 8.190 nan 0.000 0.424 148 I N 4.182 124.812 120.570 0.100 0.000 2.321 148 I HA 0.572 4.747 4.170 0.007 0.000 0.291 148 I C 0.773 176.949 176.117 0.099 0.000 0.998 148 I CA -0.063 61.310 61.300 0.123 0.000 1.227 148 I CB 1.365 39.378 38.000 0.022 0.000 1.368 148 I HN 0.695 nan 8.210 nan 0.000 0.466 149 G N 3.682 112.563 108.800 0.135 0.000 2.417 149 G HA2 0.584 4.548 3.960 0.007 0.000 0.320 149 G HA3 0.584 4.548 3.960 0.007 0.000 0.320 149 G C -0.559 174.436 174.900 0.159 0.000 1.204 149 G CA -0.200 44.971 45.100 0.119 0.000 0.923 149 G HN 0.569 nan 8.290 nan 0.000 0.466 150 T N -0.270 114.381 114.554 0.160 0.000 2.778 150 T HA 0.660 5.014 4.350 0.007 0.000 0.293 150 T C -1.579 173.277 174.700 0.260 0.000 1.144 150 T CA -0.659 61.578 62.100 0.228 0.000 1.010 150 T CB 1.631 70.675 68.868 0.293 0.000 1.325 150 T HN 0.684 nan 8.240 nan 0.000 0.515 151 H N 1.363 120.545 119.070 0.186 0.000 3.240 151 H HA 0.474 5.034 4.556 0.007 0.000 0.329 151 H C -1.070 174.395 175.328 0.229 0.000 1.024 151 H CA -0.721 55.414 56.048 0.145 0.000 1.487 151 H CB 0.641 30.450 29.762 0.077 0.000 1.909 151 H HN 0.397 nan 8.280 nan 0.000 0.465 152 L N 2.195 123.634 121.223 0.359 0.000 2.469 152 L HA 0.185 4.529 4.340 0.007 0.000 0.253 152 L C 0.567 177.482 176.870 0.076 0.000 1.143 152 L CA -0.851 54.096 54.840 0.178 0.000 0.804 152 L CB 0.559 42.654 42.059 0.060 0.000 1.214 152 L HN 0.608 nan 8.230 nan 0.000 0.476 153 Q N 1.433 121.232 119.800 -0.003 0.000 2.304 153 Q HA 0.127 4.471 4.340 0.007 0.000 0.315 153 Q C -0.502 175.494 176.000 -0.007 0.000 1.075 153 Q CA 0.393 56.181 55.803 -0.024 0.000 0.988 153 Q CB 0.734 29.441 28.738 -0.051 0.000 1.146 153 Q HN 0.563 nan 8.270 nan 0.000 0.383 154 A N 4.587 127.399 122.820 -0.013 0.000 2.322 154 A HA 0.283 4.608 4.320 0.007 0.000 0.269 154 A C -0.363 177.197 177.584 -0.040 0.000 1.094 154 A CA -0.599 51.429 52.037 -0.015 0.000 0.807 154 A CB 0.384 19.378 19.000 -0.011 0.000 1.047 154 A HN 0.782 nan 8.150 nan 0.000 0.487 155 E N 1.703 121.864 120.200 -0.065 0.000 2.491 155 E HA 0.005 4.359 4.350 0.007 0.000 0.250 155 E C -0.816 175.743 176.600 -0.069 0.000 1.061 155 E CA 0.780 57.136 56.400 -0.073 0.000 0.942 155 E CB 0.210 29.847 29.700 -0.106 0.000 0.957 155 E HN 0.566 nan 8.360 nan 0.000 0.480 156 D N 1.464 121.839 120.400 -0.041 0.000 2.780 156 D HA 0.154 4.798 4.640 0.007 0.000 0.242 156 D C 0.432 176.726 176.300 -0.011 0.000 1.135 156 D CA -0.522 53.464 54.000 -0.023 0.000 0.859 156 D CB 1.478 42.270 40.800 -0.012 0.000 1.530 156 D HN 0.080 nan 8.370 nan 0.000 0.493 157 S N 2.040 117.741 115.700 0.002 0.000 2.399 157 S HA -0.147 4.327 4.470 0.007 0.000 0.231 157 S C 1.506 176.114 174.600 0.012 0.000 1.022 157 S CA 0.942 59.148 58.200 0.011 0.000 0.983 157 S CB -0.023 63.192 63.200 0.025 0.000 0.803 157 S HN 0.493 nan 8.310 nan 0.000 0.480 158 M N 0.579 120.188 119.600 0.015 0.000 2.639 158 M HA 0.206 4.690 4.480 0.007 0.000 0.220 158 M C 1.181 177.484 176.300 0.005 0.000 1.155 158 M CA -0.379 54.929 55.300 0.013 0.000 1.003 158 M CB -1.239 31.372 32.600 0.019 0.000 1.725 158 M HN 0.300 nan 8.290 nan 0.000 0.489 159 c N -0.598 118.002 118.600 0.000 0.000 2.467 159 c HA 0.434 5.008 4.570 0.007 0.000 0.279 159 c C 1.799 175.887 174.090 -0.004 0.000 1.347 159 c CA 0.915 57.241 56.329 -0.005 0.000 1.748 159 c CB -1.129 41.374 42.510 -0.011 0.000 1.977 159 c HN 0.790 nan 8.230 nan 0.000 0.501 160 G N 0.310 109.109 108.800 -0.001 0.000 2.481 160 G HA2 -0.213 3.751 3.960 0.007 0.000 0.230 160 G HA3 -0.213 3.751 3.960 0.007 0.000 0.230 160 G C 0.583 175.482 174.900 -0.002 0.000 1.210 160 G CA 0.216 45.316 45.100 -0.000 0.000 0.936 160 G HN 0.319 nan 8.290 nan 0.000 0.583 161 K N 0.444 120.843 120.400 -0.002 0.000 2.283 161 K HA 0.039 4.363 4.320 0.007 0.000 0.202 161 K C 0.962 177.558 176.600 -0.006 0.000 1.048 161 K CA 1.330 57.615 56.287 -0.003 0.000 0.948 161 K CB -0.261 32.237 32.500 -0.003 0.000 0.742 161 K HN 0.438 nan 8.250 nan 0.000 0.458 162 T N 2.767 117.316 114.554 -0.008 0.000 2.775 162 T HA 0.031 4.385 4.350 0.007 0.000 0.281 162 T C 0.217 174.909 174.700 -0.013 0.000 0.908 162 T CA -0.188 61.905 62.100 -0.011 0.000 1.123 162 T CB 0.545 69.406 68.868 -0.012 0.000 0.879 162 T HN 0.172 nan 8.240 nan 0.000 0.547 163 S N 4.419 120.110 115.700 -0.015 0.000 2.549 163 S HA 0.189 4.663 4.470 0.007 0.000 0.279 163 S C -1.586 173.000 174.600 -0.023 0.000 1.321 163 S CA -1.306 56.885 58.200 -0.016 0.000 1.054 163 S CB 1.040 64.231 63.200 -0.014 0.000 0.899 163 S HN 0.236 nan 8.310 nan 0.000 0.497 164 P HA -0.060 nan 4.420 nan 0.000 0.218 164 P C 1.520 178.798 177.300 -0.037 0.000 1.148 164 P CA 1.720 64.801 63.100 -0.031 0.000 0.822 164 P CB -0.115 31.567 31.700 -0.031 0.000 0.784 165 A N 0.219 123.021 122.820 -0.030 0.000 1.902 165 A HA -0.215 4.109 4.320 0.007 0.000 0.217 165 A C 2.410 179.968 177.584 -0.043 0.000 1.181 165 A CA 2.402 54.420 52.037 -0.032 0.000 0.623 165 A CB -1.680 17.308 19.000 -0.020 0.000 0.818 165 A HN 0.349 nan 8.150 nan 0.000 0.443 166 S N -0.533 115.144 115.700 -0.037 0.000 2.423 166 S HA -0.091 4.384 4.470 0.007 0.000 0.231 166 S C 1.694 176.260 174.600 -0.056 0.000 1.014 166 S CA 1.416 59.592 58.200 -0.040 0.000 0.965 166 S CB -0.684 62.499 63.200 -0.029 0.000 0.785 166 S HN 0.251 nan 8.310 nan 0.000 0.495 167 V N 1.998 121.875 119.914 -0.062 0.000 2.407 167 V HA -0.021 4.103 4.120 0.007 0.000 0.245 167 V C 2.925 178.938 176.094 -0.135 0.000 1.041 167 V CA 1.638 63.888 62.300 -0.083 0.000 1.040 167 V CB -0.730 31.051 31.823 -0.070 0.000 0.671 167 V HN 0.447 nan 8.190 nan 0.000 0.455 168 R N -0.033 120.394 120.500 -0.122 0.000 2.073 168 R HA -0.145 4.199 4.340 0.007 0.000 0.234 168 R C 2.441 178.645 176.300 -0.160 0.000 1.134 168 R CA 1.957 57.966 56.100 -0.152 0.000 0.952 168 R CB -0.838 29.404 30.300 -0.097 0.000 0.850 168 R HN 0.475 nan 8.270 nan 0.000 0.433 169 T N 1.204 115.690 114.554 -0.115 0.000 2.665 169 T HA -0.175 4.179 4.350 0.007 0.000 0.268 169 T C 1.588 176.222 174.700 -0.109 0.000 1.035 169 T CA 1.431 63.470 62.100 -0.102 0.000 1.151 169 T CB -0.341 68.485 68.868 -0.070 0.000 0.862 169 T HN 0.340 nan 8.240 nan 0.000 0.438 170 N N 0.802 119.436 118.700 -0.109 0.000 2.069 170 N HA -0.131 4.614 4.740 0.007 0.000 0.191 170 N C 2.138 177.558 175.510 -0.151 0.000 1.031 170 N CA 1.318 54.307 53.050 -0.101 0.000 0.852 170 N CB -0.173 38.265 38.487 -0.081 0.000 1.018 170 N HN 0.575 nan 8.380 nan 0.000 0.423 171 Q N 0.652 120.262 119.800 -0.316 0.000 2.096 171 Q HA -0.097 4.247 4.340 0.007 0.000 0.204 171 Q C 2.353 178.144 176.000 -0.347 0.000 0.982 171 Q CA 1.015 56.430 55.803 -0.647 0.000 0.850 171 Q CB -0.161 27.863 28.738 -1.189 0.000 0.901 171 Q HN 0.384 nan 8.270 nan 0.000 0.422 172 L N 0.662 121.740 121.223 -0.241 0.000 2.046 172 L HA -0.213 4.132 4.340 0.007 0.000 0.208 172 L C 2.443 179.249 176.870 -0.106 0.000 1.077 172 L CA 1.229 55.976 54.840 -0.154 0.000 0.747 172 L CB -0.359 41.610 42.059 -0.151 0.000 0.896 172 L HN 0.148 nan 8.230 nan 0.000 0.432 173 K N -0.035 120.316 120.400 -0.083 0.000 2.063 173 K HA -0.210 4.114 4.320 0.007 0.000 0.208 173 K C 1.990 178.585 176.600 -0.009 0.000 1.048 173 K CA 1.481 57.743 56.287 -0.041 0.000 0.928 173 K CB -0.099 32.385 32.500 -0.026 0.000 0.713 173 K HN 0.399 nan 8.250 nan 0.000 0.442 174 E N 0.441 120.653 120.200 0.019 0.000 2.153 174 E HA -0.175 4.180 4.350 0.007 0.000 0.194 174 E C 2.016 178.605 176.600 -0.017 0.000 0.988 174 E CA 0.937 57.388 56.400 0.085 0.000 0.811 174 E CB -0.072 29.792 29.700 0.273 0.000 0.746 174 E HN 0.327 nan 8.360 nan 0.000 0.466 175 I N 0.821 121.333 120.570 -0.097 0.000 2.233 175 I HA -0.246 3.928 4.170 0.007 0.000 0.243 175 I C 2.813 178.828 176.117 -0.170 0.000 1.093 175 I CA 0.821 61.892 61.300 -0.383 0.000 1.380 175 I CB -0.236 37.506 38.000 -0.430 0.000 1.067 175 I HN 0.090 nan 8.210 nan 0.000 0.413 176 Q N 1.041 120.786 119.800 -0.092 0.000 2.050 176 Q HA -0.252 4.092 4.340 0.007 0.000 0.202 176 Q C 1.717 177.713 176.000 -0.007 0.000 0.980 176 Q CA 1.866 57.644 55.803 -0.042 0.000 0.840 176 Q CB -0.235 28.479 28.738 -0.039 0.000 0.898 176 Q HN 0.483 nan 8.270 nan 0.000 0.424 177 D N -0.370 120.037 120.400 0.011 0.000 2.149 177 D HA -0.165 4.480 4.640 0.007 0.000 0.198 177 D C 1.720 178.047 176.300 0.045 0.000 0.990 177 D CA 0.934 54.952 54.000 0.030 0.000 0.839 177 D CB -0.315 40.519 40.800 0.056 0.000 0.948 177 D HN 0.271 nan 8.370 nan 0.000 0.460 178 F N 1.412 121.312 119.950 -0.082 0.000 2.186 178 F HA -0.094 4.437 4.527 0.007 0.000 0.299 178 F C 2.155 177.896 175.800 -0.099 0.000 1.090 178 F CA 0.944 58.903 58.000 -0.067 0.000 1.307 178 F CB -0.135 38.844 39.000 -0.035 0.000 1.019 178 F HN -0.159 nan 8.300 nan 0.000 0.489 179 I N 0.335 120.881 120.570 -0.040 0.000 2.286 179 I HA -0.244 3.930 4.170 0.007 0.000 0.245 179 I C 2.582 178.620 176.117 -0.131 0.000 1.104 179 I CA 1.094 62.322 61.300 -0.121 0.000 1.397 179 I CB -0.599 37.394 38.000 -0.013 0.000 1.072 179 I HN 0.081 nan 8.210 nan 0.000 0.417 180 K N 1.552 121.910 120.400 -0.070 0.000 2.026 180 K HA -0.223 4.102 4.320 0.007 0.000 0.208 180 K C 1.683 178.223 176.600 -0.100 0.000 1.048 180 K CA 1.767 58.022 56.287 -0.053 0.000 0.929 180 K CB -0.406 32.073 32.500 -0.034 0.000 0.713 180 K HN 0.364 nan 8.250 nan 0.000 0.439 181 N N 0.626 119.241 118.700 -0.142 0.000 2.398 181 N HA -0.102 4.643 4.740 0.007 0.000 0.188 181 N C 1.201 176.562 175.510 -0.249 0.000 1.122 181 N CA 0.518 53.476 53.050 -0.153 0.000 0.866 181 N CB 0.310 38.738 38.487 -0.098 0.000 0.970 181 N HN 0.018 nan 8.380 nan 0.000 0.462 182 K N 1.314 121.493 120.400 -0.368 0.000 2.361 182 K HA 0.068 4.392 4.320 0.007 0.000 0.196 182 K C 0.147 176.599 176.600 -0.247 0.000 1.039 182 K CA 0.077 56.096 56.287 -0.446 0.000 1.001 182 K CB -0.199 31.853 32.500 -0.746 0.000 0.795 182 K HN 0.221 nan 8.250 nan 0.000 0.495 183 N N 0.878 119.482 118.700 -0.160 0.000 2.681 183 N HA -0.201 4.543 4.740 0.007 0.000 0.259 183 N C -1.290 174.177 175.510 -0.072 0.000 1.066 183 N CA 0.350 53.346 53.050 -0.091 0.000 0.717 183 N CB -0.974 37.461 38.487 -0.087 0.000 0.885 183 N HN 0.193 nan 8.380 nan 0.000 0.547 184 I N 1.803 122.349 120.570 -0.040 0.000 2.353 184 I HA 0.324 4.498 4.170 0.007 0.000 0.293 184 I C -1.800 174.361 176.117 0.073 0.000 0.992 184 I CA -1.961 59.296 61.300 -0.071 0.000 1.268 184 I CB 1.216 39.003 38.000 -0.354 0.000 1.387 184 I HN 0.100 nan 8.210 nan 0.000 0.478 185 P HA 0.032 nan 4.420 nan 0.000 0.265 185 P C -0.074 177.272 177.300 0.076 0.000 1.193 185 P CA -0.128 63.001 63.100 0.048 0.000 0.765 185 P CB 0.229 31.963 31.700 0.057 0.000 0.823 186 N N 1.775 120.465 118.700 -0.018 0.000 2.575 186 N HA -0.126 4.618 4.740 0.007 0.000 0.192 186 N C 0.557 176.025 175.510 -0.070 0.000 1.200 186 N CA 0.095 53.097 53.050 -0.080 0.000 0.897 186 N CB -0.686 37.698 38.487 -0.172 0.000 0.990 186 N HN 0.441 nan 8.380 nan 0.000 0.449 187 N N -0.927 117.746 118.700 -0.045 0.000 2.205 187 N HA 0.069 4.814 4.740 0.007 0.000 0.201 187 N C -0.613 174.824 175.510 -0.121 0.000 1.128 187 N CA -0.481 52.516 53.050 -0.088 0.000 0.867 187 N CB 0.397 38.862 38.487 -0.035 0.000 0.996 187 N HN 0.236 nan 8.380 nan 0.000 0.503 188 E N 0.065 120.233 120.200 -0.053 0.000 2.207 188 E HA 0.221 4.576 4.350 0.007 0.000 0.270 188 E C -1.254 175.310 176.600 -0.061 0.000 0.927 188 E CA -0.942 55.477 56.400 0.032 0.000 0.799 188 E CB 1.321 31.180 29.700 0.266 0.000 1.172 188 E HN 0.164 nan 8.360 nan 0.000 0.404 189 Y N 0.656 121.049 120.300 0.157 0.000 2.335 189 Y HA 0.239 4.791 4.550 0.004 0.000 0.331 189 Y C -0.023 175.951 175.900 0.125 0.000 1.094 189 Y CA -0.450 57.717 58.100 0.110 0.000 1.253 189 Y CB 0.860 39.357 38.460 0.061 0.000 1.203 189 Y HN 0.150 nan 8.280 nan 0.000 0.508 190 V N 6.247 126.255 119.914 0.157 0.000 2.378 190 V HA 0.386 4.510 4.120 0.007 0.000 0.288 190 V C -0.385 175.773 176.094 0.107 0.000 1.016 190 V CA -0.834 61.499 62.300 0.055 0.000 0.840 190 V CB 0.948 32.612 31.823 -0.265 0.000 0.994 190 V HN 0.568 nan 8.190 nan 0.000 0.431 191 L N 6.001 127.297 121.223 0.122 0.000 2.346 191 L HA 0.693 5.037 4.340 0.007 0.000 0.274 191 L C -0.924 175.996 176.870 0.083 0.000 1.007 191 L CA -0.673 54.229 54.840 0.104 0.000 0.818 191 L CB 2.230 44.346 42.059 0.095 0.000 1.284 191 L HN 0.441 nan 8.230 nan 0.000 0.424 192 I N 1.681 122.296 120.570 0.075 0.000 2.418 192 I HA 0.671 4.846 4.170 0.007 0.000 0.287 192 I C 0.321 176.488 176.117 0.083 0.000 1.008 192 I CA 0.034 61.365 61.300 0.052 0.000 1.104 192 I CB 1.938 39.940 38.000 0.004 0.000 1.264 192 I HN 0.622 nan 8.210 nan 0.000 0.438 193 G N 2.946 111.799 108.800 0.088 0.000 2.574 193 G HA2 0.879 4.843 3.960 0.007 0.000 0.299 193 G HA3 0.879 4.843 3.960 0.007 0.000 0.299 193 G C -0.648 174.319 174.900 0.112 0.000 1.298 193 G CA -0.497 44.672 45.100 0.114 0.000 0.952 193 G HN 0.975 nan 8.290 nan 0.000 0.477 194 G N -0.231 108.644 108.800 0.125 0.000 2.350 194 G HA2 0.342 4.306 3.960 0.007 0.000 0.282 194 G HA3 0.342 4.306 3.960 0.007 0.000 0.282 194 G C -1.807 173.146 174.900 0.089 0.000 1.314 194 G CA -0.361 44.790 45.100 0.085 0.000 0.915 194 G HN 0.812 nan 8.290 nan 0.000 0.499 195 D N 0.693 121.087 120.400 -0.011 0.000 2.365 195 D HA 0.460 5.104 4.640 0.007 0.000 0.237 195 D C 1.465 177.842 176.300 0.128 0.000 1.190 195 D CA -0.483 53.494 54.000 -0.038 0.000 0.867 195 D CB 0.693 41.246 40.800 -0.412 0.000 1.050 195 D HN 0.235 nan 8.370 nan 0.000 0.491 196 M N 2.074 121.806 119.600 0.221 0.000 2.509 196 M HA 0.055 4.539 4.480 0.007 0.000 0.250 196 M C 0.487 176.887 176.300 0.165 0.000 1.132 196 M CA 0.068 55.488 55.300 0.200 0.000 1.080 196 M CB -0.800 31.918 32.600 0.197 0.000 1.408 196 M HN 0.424 nan 8.290 nan 0.000 0.484 197 N N 1.099 119.906 118.700 0.179 0.000 2.735 197 N HA -0.129 4.615 4.740 0.007 0.000 0.248 197 N C -1.151 174.424 175.510 0.108 0.000 1.083 197 N CA 0.313 53.432 53.050 0.115 0.000 0.703 197 N CB -1.143 37.396 38.487 0.087 0.000 1.005 197 N HN 0.165 nan 8.380 nan 0.000 0.550 198 V N 1.060 121.094 119.914 0.201 0.000 2.483 198 V HA 0.299 4.424 4.120 0.007 0.000 0.297 198 V C 0.201 176.490 176.094 0.326 0.000 1.027 198 V CA -0.953 61.462 62.300 0.191 0.000 0.855 198 V CB 2.082 33.965 31.823 0.099 0.000 0.995 198 V HN 0.162 nan 8.190 nan 0.000 0.424 199 N N 3.580 122.411 118.700 0.219 0.000 2.414 199 N HA 0.221 4.965 4.740 0.007 0.000 0.256 199 N C 0.821 176.415 175.510 0.140 0.000 1.029 199 N CA -0.152 53.013 53.050 0.191 0.000 0.948 199 N CB 1.356 39.895 38.487 0.087 0.000 1.102 199 N HN 0.696 nan 8.380 nan 0.000 0.496 200 K N 3.780 124.246 120.400 0.110 0.000 2.148 200 K HA 0.105 4.429 4.320 0.007 0.000 0.204 200 K C 0.266 176.639 176.600 -0.377 0.000 1.050 200 K CA 0.654 56.705 56.287 -0.394 0.000 0.942 200 K CB 0.048 32.221 32.500 -0.544 0.000 0.724 200 K HN 0.596 nan 8.250 nan 0.000 0.446 201 I N 2.887 123.358 120.570 -0.166 0.000 2.598 201 I HA -0.126 4.048 4.170 0.007 0.000 0.284 201 I C -0.045 176.010 176.117 -0.103 0.000 1.140 201 I CA 0.184 61.402 61.300 -0.137 0.000 1.420 201 I CB 0.333 38.304 38.000 -0.048 0.000 1.387 201 I HN 0.470 nan 8.210 nan 0.000 0.553 202 N N 3.998 122.633 118.700 -0.108 0.000 2.828 202 N HA -0.218 4.526 4.740 0.007 0.000 0.248 202 N C 0.384 175.857 175.510 -0.061 0.000 1.044 202 N CA 1.275 54.284 53.050 -0.069 0.000 0.851 202 N CB -0.806 37.660 38.487 -0.035 0.000 1.136 202 N HN 0.804 nan 8.380 nan 0.000 0.572 203 A N -0.116 122.639 122.820 -0.108 0.000 2.427 203 A HA 0.072 4.396 4.320 0.007 0.000 0.225 203 A C 1.515 179.079 177.584 -0.033 0.000 1.257 203 A CA 0.462 52.470 52.037 -0.049 0.000 0.985 203 A CB 0.254 19.241 19.000 -0.021 0.000 1.136 203 A HN 0.301 nan 8.150 nan 0.000 0.538 204 E N 0.538 120.635 120.200 -0.172 0.000 2.516 204 E HA -0.040 4.314 4.350 0.007 0.000 0.199 204 E C -0.200 176.430 176.600 0.050 0.000 1.069 204 E CA 0.466 56.810 56.400 -0.095 0.000 0.876 204 E CB -0.236 29.318 29.700 -0.242 0.000 0.843 204 E HN 0.475 nan 8.360 nan 0.000 0.530 205 N N 0.673 119.394 118.700 0.035 0.000 2.143 205 N HA 0.023 4.767 4.740 0.007 0.000 0.229 205 N C -0.763 174.774 175.510 0.045 0.000 1.294 205 N CA -0.168 52.904 53.050 0.036 0.000 0.883 205 N CB 0.491 38.983 38.487 0.008 0.000 1.148 205 N HN 0.085 nan 8.380 nan 0.000 0.511 206 N N 0.878 119.619 118.700 0.067 0.000 2.417 206 N HA 0.193 4.938 4.740 0.007 0.000 0.274 206 N C 0.343 175.905 175.510 0.087 0.000 0.987 206 N CA -0.164 52.925 53.050 0.064 0.000 0.912 206 N CB 0.773 39.293 38.487 0.055 0.000 1.177 206 N HN -0.203 nan 8.380 nan 0.000 0.490 207 N N 1.882 120.619 118.700 0.062 0.000 2.512 207 N HA -0.013 4.731 4.740 0.007 0.000 0.183 207 N C -0.545 174.996 175.510 0.051 0.000 1.073 207 N CA 0.674 53.758 53.050 0.057 0.000 0.911 207 N CB 0.306 38.815 38.487 0.036 0.000 0.964 207 N HN 0.622 nan 8.380 nan 0.000 0.447 208 D N -0.552 119.878 120.400 0.049 0.000 2.440 208 D HA 0.029 4.673 4.640 0.007 0.000 0.216 208 D C 0.218 176.547 176.300 0.049 0.000 1.150 208 D CA 0.007 54.030 54.000 0.039 0.000 0.832 208 D CB 0.494 41.310 40.800 0.026 0.000 0.992 208 D HN 0.133 nan 8.370 nan 0.000 0.502 209 S N 0.077 115.823 115.700 0.078 0.000 2.584 209 S HA 0.035 4.509 4.470 0.007 0.000 0.270 209 S C 1.334 175.988 174.600 0.090 0.000 1.346 209 S CA -0.455 57.802 58.200 0.096 0.000 1.018 209 S CB 2.298 65.587 63.200 0.149 0.000 0.899 209 S HN 0.113 nan 8.310 nan 0.000 0.542 210 E N 0.361 120.610 120.200 0.082 0.000 2.118 210 E HA -0.236 4.118 4.350 0.007 0.000 0.195 210 E C 1.633 178.270 176.600 0.062 0.000 0.992 210 E CA 1.346 57.777 56.400 0.051 0.000 0.804 210 E CB -0.295 29.430 29.700 0.040 0.000 0.741 210 E HN 0.854 nan 8.360 nan 0.000 0.458 211 Y N 0.794 121.099 120.300 0.009 0.000 2.081 211 Y HA -0.280 4.275 4.550 0.007 0.000 0.280 211 Y C 2.096 178.059 175.900 0.106 0.000 1.163 211 Y CA 2.103 60.220 58.100 0.027 0.000 1.135 211 Y CB -0.731 37.787 38.460 0.096 0.000 0.970 211 Y HN 0.112 nan 8.280 nan 0.000 0.498 212 A N -0.727 122.142 122.820 0.083 0.000 1.933 212 A HA -0.177 4.148 4.320 0.007 0.000 0.218 212 A C 2.370 179.962 177.584 0.012 0.000 1.175 212 A CA 2.028 54.091 52.037 0.045 0.000 0.628 212 A CB -1.101 17.961 19.000 0.104 0.000 0.814 212 A HN 0.531 nan 8.150 nan 0.000 0.444 213 S N -0.752 114.937 115.700 -0.018 0.000 2.402 213 S HA -0.155 4.319 4.470 0.007 0.000 0.229 213 S C 1.945 176.478 174.600 -0.113 0.000 1.021 213 S CA 1.445 59.619 58.200 -0.044 0.000 0.974 213 S CB -0.400 62.778 63.200 -0.037 0.000 0.800 213 S HN 0.695 nan 8.310 nan 0.000 0.484 214 M N 0.668 120.126 119.600 -0.236 0.000 2.080 214 M HA -0.165 4.319 4.480 0.007 0.000 0.260 214 M C 1.417 177.471 176.300 -0.410 0.000 1.068 214 M CA 1.817 56.880 55.300 -0.394 0.000 1.109 214 M CB -0.300 31.903 32.600 -0.663 0.000 1.342 214 M HN 0.257 nan 8.290 nan 0.000 0.405 215 F N 0.635 120.444 119.950 -0.235 0.000 2.186 215 F HA -0.126 4.405 4.527 0.006 0.000 0.299 215 F C 2.282 178.010 175.800 -0.119 0.000 1.090 215 F CA 1.504 59.392 58.000 -0.186 0.000 1.307 215 F CB -0.598 38.269 39.000 -0.222 0.000 1.019 215 F HN 0.114 nan 8.300 nan 0.000 0.489 216 K N -0.380 120.053 120.400 0.056 0.000 2.025 216 K HA -0.103 4.221 4.320 0.007 0.000 0.207 216 K C 1.982 178.574 176.600 -0.015 0.000 1.049 216 K CA 1.869 58.166 56.287 0.018 0.000 0.933 216 K CB -0.678 31.826 32.500 0.006 0.000 0.714 216 K HN 0.148 nan 8.250 nan 0.000 0.438 217 T N 1.726 116.251 114.554 -0.049 0.000 2.788 217 T HA -0.068 4.286 4.350 0.007 0.000 0.268 217 T C 1.661 176.324 174.700 -0.060 0.000 1.044 217 T CA 0.959 63.023 62.100 -0.061 0.000 1.139 217 T CB -0.009 68.807 68.868 -0.087 0.000 0.867 217 T HN 0.112 nan 8.240 nan 0.000 0.454 218 L N 0.660 121.840 121.223 -0.072 0.000 2.567 218 L HA 0.185 4.529 4.340 0.007 0.000 0.225 218 L C 0.098 176.964 176.870 -0.006 0.000 1.119 218 L CA -0.071 54.735 54.840 -0.057 0.000 0.871 218 L CB -0.243 41.759 42.059 -0.095 0.000 1.036 218 L HN 0.268 nan 8.230 nan 0.000 0.459 219 N N 1.081 119.788 118.700 0.011 0.000 2.671 219 N HA -0.163 4.581 4.740 0.007 0.000 0.261 219 N C -0.276 175.272 175.510 0.064 0.000 1.053 219 N CA 0.849 53.919 53.050 0.032 0.000 0.732 219 N CB -0.807 37.692 38.487 0.019 0.000 0.887 219 N HN 0.343 nan 8.380 nan 0.000 0.546 220 A N 0.016 122.903 122.820 0.111 0.000 2.413 220 A HA 0.762 5.086 4.320 0.007 0.000 0.307 220 A C 0.355 178.058 177.584 0.198 0.000 1.087 220 A CA -0.314 51.822 52.037 0.166 0.000 0.750 220 A CB 1.378 20.485 19.000 0.178 0.000 1.296 220 A HN 0.348 nan 8.150 nan 0.000 0.423 221 S N 0.192 115.966 115.700 0.123 0.000 2.646 221 S HA 0.600 5.075 4.470 0.007 0.000 0.276 221 S C -0.099 174.428 174.600 -0.123 0.000 1.222 221 S CA -0.636 57.555 58.200 -0.014 0.000 1.014 221 S CB 1.168 64.364 63.200 -0.007 0.000 0.991 221 S HN 0.840 nan 8.310 nan 0.000 0.533 222 V N 3.595 123.260 119.914 -0.415 0.000 2.488 222 V HA 0.326 4.450 4.120 0.007 0.000 0.277 222 V C -1.708 174.250 176.094 -0.227 0.000 1.046 222 V CA -1.197 60.771 62.300 -0.554 0.000 0.986 222 V CB 0.052 31.520 31.823 -0.593 0.000 0.989 222 V HN 0.830 nan 8.190 nan 0.000 0.475 223 P HA 0.374 nan 4.420 nan 0.000 0.279 223 P C -0.570 176.435 177.300 -0.492 0.000 1.276 223 P CA -0.573 62.380 63.100 -0.246 0.000 0.801 223 P CB 0.589 32.184 31.700 -0.174 0.000 1.127 224 S N -0.670 114.834 115.700 -0.326 0.000 2.585 224 S HA 0.433 4.907 4.470 0.007 0.000 0.277 224 S C -0.701 173.693 174.600 -0.343 0.000 1.241 224 S CA -0.245 57.785 58.200 -0.283 0.000 1.041 224 S CB 0.048 63.193 63.200 -0.092 0.000 0.987 224 S HN 0.282 nan 8.310 nan 0.000 0.512 225 Y N 1.122 121.461 120.300 0.066 0.000 2.341 225 Y HA 0.535 5.090 4.550 0.008 0.000 0.338 225 Y C 0.957 176.891 175.900 0.057 0.000 0.965 225 Y CA -0.678 57.468 58.100 0.076 0.000 1.108 225 Y CB 1.842 40.314 38.460 0.020 0.000 1.180 225 Y HN 0.778 nan 8.280 nan 0.000 0.458 226 T N -0.505 114.190 114.554 0.236 0.000 2.864 226 T HA 0.885 5.239 4.350 0.007 0.000 0.289 226 T C 0.291 175.084 174.700 0.154 0.000 1.082 226 T CA -0.280 61.909 62.100 0.149 0.000 1.009 226 T CB 1.653 70.576 68.868 0.091 0.000 1.234 226 T HN 1.264 nan 8.240 nan 0.000 0.526 227 G N 1.006 109.870 108.800 0.108 0.000 2.512 227 G HA2 -0.089 3.875 3.960 0.007 0.000 0.240 227 G HA3 -0.089 3.875 3.960 0.007 0.000 0.240 227 G C -0.357 174.621 174.900 0.130 0.000 1.246 227 G CA 0.275 45.435 45.100 0.100 0.000 0.919 227 G HN 1.390 nan 8.290 nan 0.000 0.577 228 H N 0.640 119.714 119.070 0.007 0.000 2.679 228 H HA 0.499 5.059 4.556 0.007 0.000 0.369 228 H C 2.080 177.465 175.328 0.095 0.000 1.178 228 H CA 1.411 57.460 56.048 0.002 0.000 1.419 228 H CB 0.904 30.604 29.762 -0.102 0.000 1.458 228 H HN 0.858 nan 8.280 nan 0.000 0.605 229 T N 0.538 114.732 114.554 -0.600 0.000 3.107 229 T HA 0.537 4.891 4.350 0.007 0.000 0.249 229 T C 0.326 174.918 174.700 -0.180 0.000 1.096 229 T CA 0.107 62.030 62.100 -0.295 0.000 1.012 229 T CB -0.063 68.665 68.868 -0.234 0.000 0.977 229 T HN 0.621 nan 8.240 nan 0.000 0.527 230 A N 0.837 123.439 122.820 -0.363 0.000 2.574 230 A HA 0.663 4.988 4.320 0.007 0.000 0.297 230 A C 0.814 178.383 177.584 -0.025 0.000 1.062 230 A CA -0.173 51.810 52.037 -0.089 0.000 0.686 230 A CB 1.186 20.157 19.000 -0.049 0.000 1.285 230 A HN 0.205 nan 8.150 nan 0.000 0.403 231 T N -2.930 111.509 114.554 -0.192 0.000 2.990 231 T HA 0.196 4.550 4.350 0.007 0.000 0.249 231 T C 0.035 174.661 174.700 -0.124 0.000 1.039 231 T CA 0.529 62.553 62.100 -0.126 0.000 1.036 231 T CB -0.041 68.630 68.868 -0.328 0.000 0.994 231 T HN 0.828 nan 8.240 nan 0.000 0.489 232 W N 2.041 123.121 121.300 -0.366 0.000 2.587 232 W HA 0.611 5.275 4.660 0.007 0.000 0.324 232 W C -2.090 174.259 176.519 -0.283 0.000 1.008 232 W CA -0.869 56.172 57.345 -0.508 0.000 1.265 232 W CB 1.606 30.652 29.460 -0.689 0.000 1.328 232 W HN -0.021 nan 8.180 nan 0.000 0.432 233 D N 4.222 124.136 120.400 -0.810 0.000 2.381 233 D HA 0.272 4.916 4.640 0.007 0.000 0.245 233 D C 0.864 176.844 176.300 -0.534 0.000 1.297 233 D CA 0.227 53.950 54.000 -0.460 0.000 0.931 233 D CB 1.093 41.863 40.800 -0.051 0.000 1.334 233 D HN 0.412 nan 8.370 nan 0.000 0.535 234 A N 1.913 124.348 122.820 -0.641 0.000 2.131 234 A HA -0.146 4.179 4.320 0.007 0.000 0.220 234 A C 1.964 179.434 177.584 -0.188 0.000 1.158 234 A CA 2.101 53.892 52.037 -0.410 0.000 0.665 234 A CB -0.567 18.245 19.000 -0.314 0.000 0.795 234 A HN 0.553 nan 8.150 nan 0.000 0.460 235 T N -3.917 110.561 114.554 -0.128 0.000 3.081 235 T HA 0.005 4.359 4.350 0.007 0.000 0.255 235 T C 1.344 176.030 174.700 -0.022 0.000 1.113 235 T CA 1.756 63.828 62.100 -0.048 0.000 1.082 235 T CB -0.338 68.524 68.868 -0.011 0.000 0.939 235 T HN 0.604 nan 8.240 nan 0.000 0.506 236 T N -2.175 112.367 114.554 -0.021 0.000 2.986 236 T HA 0.282 4.636 4.350 0.007 0.000 0.264 236 T C 0.363 175.080 174.700 0.028 0.000 0.964 236 T CA -0.566 61.545 62.100 0.018 0.000 0.895 236 T CB -0.042 68.843 68.868 0.029 0.000 1.163 236 T HN 0.314 nan 8.240 nan 0.000 0.517 237 N N 1.671 120.327 118.700 -0.073 0.000 2.392 237 N HA 0.251 4.995 4.740 0.007 0.000 0.283 237 N C 1.153 176.608 175.510 -0.091 0.000 1.003 237 N CA 0.312 53.286 53.050 -0.126 0.000 0.892 237 N CB 2.437 40.655 38.487 -0.448 0.000 1.193 237 N HN 0.250 nan 8.380 nan 0.000 0.487 238 S N 3.834 119.542 115.700 0.013 0.000 2.402 238 S HA -0.055 4.419 4.470 0.007 0.000 0.229 238 S C 1.881 176.607 174.600 0.211 0.000 1.021 238 S CA 0.566 58.842 58.200 0.126 0.000 0.974 238 S CB -0.264 63.042 63.200 0.178 0.000 0.800 238 S HN 0.650 nan 8.310 nan 0.000 0.484 239 I N 2.096 122.693 120.570 0.045 0.000 2.333 239 I HA 0.009 4.183 4.170 0.007 0.000 0.246 239 I C 3.047 179.107 176.117 -0.095 0.000 1.106 239 I CA 0.968 62.215 61.300 -0.088 0.000 1.411 239 I CB -0.633 37.149 38.000 -0.364 0.000 1.082 239 I HN 0.397 nan 8.210 nan 0.000 0.420 240 A N 0.805 123.479 122.820 -0.243 0.000 1.969 240 A HA -0.223 4.101 4.320 0.007 0.000 0.218 240 A C 2.375 179.875 177.584 -0.140 0.000 1.169 240 A CA 1.606 53.458 52.037 -0.308 0.000 0.635 240 A CB -0.448 18.013 19.000 -0.898 0.000 0.810 240 A HN 0.333 nan 8.150 nan 0.000 0.445 241 K N -1.777 118.573 120.400 -0.084 0.000 2.097 241 K HA -0.165 4.159 4.320 0.007 0.000 0.205 241 K C 1.856 178.496 176.600 0.068 0.000 1.050 241 K CA 1.448 57.727 56.287 -0.012 0.000 0.938 241 K CB -0.343 32.158 32.500 0.002 0.000 0.718 241 K HN 0.539 nan 8.250 nan 0.000 0.442 242 Y N 1.573 121.897 120.300 0.040 0.000 2.145 242 Y HA -0.235 4.319 4.550 0.007 0.000 0.286 242 Y C 1.505 177.390 175.900 -0.025 0.000 1.145 242 Y CA 2.389 60.527 58.100 0.063 0.000 1.148 242 Y CB -0.210 38.392 38.460 0.236 0.000 0.981 242 Y HN 0.226 nan 8.280 nan 0.000 0.507 243 N N -1.499 117.264 118.700 0.104 0.000 2.171 243 N HA -0.061 4.683 4.740 0.007 0.000 0.184 243 N C -0.455 174.666 175.510 -0.648 0.000 1.021 243 N CA 0.936 53.837 53.050 -0.249 0.000 0.854 243 N CB 0.000 38.397 38.487 -0.151 0.000 0.994 243 N HN 0.156 nan 8.380 nan 0.000 0.426 244 F N -0.150 119.842 119.950 0.070 0.000 2.646 244 F HA 0.342 4.874 4.527 0.007 0.000 0.336 244 F C -1.894 173.908 175.800 0.003 0.000 1.437 244 F CA -1.698 56.352 58.000 0.084 0.000 1.142 244 F CB 1.607 40.766 39.000 0.265 0.000 1.530 244 F HN -0.111 nan 8.300 nan 0.000 0.591 245 P HA -0.171 nan 4.420 nan 0.000 0.217 245 P C 0.419 177.744 177.300 0.042 0.000 1.148 245 P CA 1.649 64.761 63.100 0.021 0.000 0.828 245 P CB 0.414 32.105 31.700 -0.015 0.000 0.783 246 D N -1.208 119.242 120.400 0.083 0.000 2.395 246 D HA 0.079 4.723 4.640 0.007 0.000 0.213 246 D C 0.254 176.612 176.300 0.095 0.000 1.110 246 D CA 0.120 54.163 54.000 0.072 0.000 0.835 246 D CB 0.141 40.978 40.800 0.062 0.000 0.965 246 D HN 0.062 nan 8.370 nan 0.000 0.505 247 S N 2.599 118.389 115.700 0.149 0.000 2.549 247 S HA 0.186 4.660 4.470 0.007 0.000 0.286 247 S C -2.070 172.594 174.600 0.106 0.000 1.314 247 S CA -0.792 57.508 58.200 0.167 0.000 1.062 247 S CB 0.852 64.242 63.200 0.316 0.000 0.865 247 S HN 0.073 nan 8.310 nan 0.000 0.498 248 P HA 0.265 nan 4.420 nan 0.000 0.272 248 P C -0.786 176.578 177.300 0.106 0.000 1.230 248 P CA -0.474 62.669 63.100 0.072 0.000 0.788 248 P CB 0.338 32.072 31.700 0.057 0.000 0.949 249 A N 1.829 124.682 122.820 0.055 0.000 2.445 249 A HA 0.213 4.537 4.320 0.007 0.000 0.242 249 A C 0.119 177.780 177.584 0.129 0.000 1.075 249 A CA 0.041 52.113 52.037 0.058 0.000 0.777 249 A CB -0.231 18.777 19.000 0.014 0.000 1.013 249 A HN 0.576 nan 8.150 nan 0.000 0.493 250 E N -0.413 119.914 120.200 0.211 0.000 2.256 250 E HA 0.380 4.734 4.350 0.007 0.000 0.267 250 E C -1.877 174.795 176.600 0.121 0.000 0.892 250 E CA -0.404 56.099 56.400 0.172 0.000 0.775 250 E CB 2.224 32.024 29.700 0.166 0.000 1.207 250 E HN 0.638 nan 8.360 nan 0.000 0.420 251 Y N 3.046 123.333 120.300 -0.021 0.000 2.464 251 Y HA 0.295 4.849 4.550 0.007 0.000 0.326 251 Y C -0.063 175.786 175.900 -0.085 0.000 0.969 251 Y CA -0.147 57.898 58.100 -0.092 0.000 1.270 251 Y CB 0.336 38.693 38.460 -0.172 0.000 1.103 251 Y HN 0.471 nan 8.280 nan 0.000 0.491 252 L N 3.631 124.773 121.223 -0.136 0.000 3.039 252 L HA 0.354 4.698 4.340 0.007 0.000 0.269 252 L C -0.763 176.067 176.870 -0.068 0.000 1.169 252 L CA 0.085 54.948 54.840 0.038 0.000 0.986 252 L CB 0.690 42.803 42.059 0.091 0.000 1.377 252 L HN 0.490 nan 8.230 nan 0.000 0.575 253 D N -0.604 119.548 120.400 -0.414 0.000 2.375 253 D HA 0.568 5.213 4.640 0.007 0.000 0.247 253 D C -1.306 174.814 176.300 -0.300 0.000 1.061 253 D CA -0.050 53.833 54.000 -0.196 0.000 0.834 253 D CB 1.603 42.346 40.800 -0.095 0.000 1.247 253 D HN -0.149 nan 8.370 nan 0.000 0.489 254 Y N 0.684 121.087 120.300 0.172 0.000 2.571 254 Y HA 0.562 5.116 4.550 0.007 0.000 0.341 254 Y C -0.714 175.287 175.900 0.169 0.000 1.076 254 Y CA -1.060 57.185 58.100 0.241 0.000 1.029 254 Y CB 1.545 40.163 38.460 0.263 0.000 1.308 254 Y HN 0.189 nan 8.280 nan 0.000 0.461 255 I N 4.627 125.407 120.570 0.350 0.000 2.468 255 I HA 0.468 4.643 4.170 0.007 0.000 0.284 255 I C -1.222 175.030 176.117 0.225 0.000 1.038 255 I CA -0.570 60.865 61.300 0.226 0.000 1.083 255 I CB 1.063 39.157 38.000 0.157 0.000 1.223 255 I HN 0.463 nan 8.210 nan 0.000 0.443 256 I N 3.399 124.084 120.570 0.192 0.000 2.934 256 I HA 0.981 5.155 4.170 0.007 0.000 0.306 256 I C -0.509 175.695 176.117 0.144 0.000 1.110 256 I CA -0.961 60.456 61.300 0.194 0.000 1.019 256 I CB 2.027 40.185 38.000 0.263 0.000 1.227 256 I HN 0.417 nan 8.210 nan 0.000 0.434 257 A N 2.292 125.199 122.820 0.145 0.000 2.318 257 A HA 0.716 5.040 4.320 0.007 0.000 0.324 257 A C 0.020 177.682 177.584 0.130 0.000 1.170 257 A CA -0.522 51.598 52.037 0.139 0.000 0.810 257 A CB 0.741 19.836 19.000 0.157 0.000 1.198 257 A HN 0.982 nan 8.150 nan 0.000 0.484 258 S N 1.604 117.376 115.700 0.120 0.000 2.575 258 S HA 0.019 4.493 4.470 0.007 0.000 0.295 258 S C 0.958 175.642 174.600 0.139 0.000 1.267 258 S CA 0.139 58.420 58.200 0.135 0.000 1.074 258 S CB 0.106 63.409 63.200 0.171 0.000 0.829 258 S HN 0.619 nan 8.310 nan 0.000 0.497 259 K N 3.032 123.490 120.400 0.096 0.000 2.486 259 K HA 0.005 4.329 4.320 0.007 0.000 0.194 259 K C 0.191 176.796 176.600 0.008 0.000 1.033 259 K CA 0.501 56.818 56.287 0.050 0.000 1.004 259 K CB 0.047 32.564 32.500 0.028 0.000 0.798 259 K HN 0.606 nan 8.250 nan 0.000 0.495 260 D N 0.013 120.417 120.400 0.007 0.000 2.339 260 D HA 0.055 4.699 4.640 0.007 0.000 0.217 260 D C 0.278 176.322 176.300 -0.427 0.000 1.050 260 D CA 0.543 54.434 54.000 -0.183 0.000 0.856 260 D CB 0.288 40.947 40.800 -0.234 0.000 0.922 260 D HN 0.271 nan 8.370 nan 0.000 0.518 261 H N -0.654 118.375 119.070 -0.068 0.000 3.747 261 H HA 0.629 5.188 4.556 0.006 0.000 0.343 261 H C -0.262 174.967 175.328 -0.165 0.000 1.692 261 H CA -0.877 55.106 56.048 -0.109 0.000 1.262 261 H CB 0.231 29.934 29.762 -0.098 0.000 1.557 261 H HN -0.156 nan 8.280 nan 0.000 0.722 262 A N 0.590 123.304 122.820 -0.176 0.000 2.520 262 A HA 0.155 4.479 4.320 0.007 0.000 0.245 262 A C -0.319 177.088 177.584 -0.295 0.000 1.072 262 A CA 0.007 51.753 52.037 -0.485 0.000 0.761 262 A CB -0.687 17.572 19.000 -1.234 0.000 1.004 262 A HN 0.617 nan 8.150 nan 0.000 0.499 263 N N 2.570 121.207 118.700 -0.105 0.000 2.414 263 N HA 0.478 5.223 4.740 0.007 0.000 0.256 263 N C -2.625 173.010 175.510 0.208 0.000 1.029 263 N CA -0.919 52.171 53.050 0.067 0.000 0.948 263 N CB 0.961 39.465 38.487 0.029 0.000 1.102 263 N HN 0.435 nan 8.380 nan 0.000 0.496 264 P HA 0.093 nan 4.420 nan 0.000 0.274 264 P C 0.480 177.834 177.300 0.090 0.000 1.231 264 P CA -0.407 62.813 63.100 0.201 0.000 0.790 264 P CB 0.950 32.685 31.700 0.058 0.000 0.951 265 S N 1.581 117.305 115.700 0.040 0.000 2.368 265 S HA -0.086 4.388 4.470 0.007 0.000 0.224 265 S C 0.519 175.208 174.600 0.148 0.000 1.029 265 S CA 0.863 59.105 58.200 0.071 0.000 0.988 265 S CB -0.972 62.266 63.200 0.063 0.000 0.838 265 S HN 0.629 nan 8.310 nan 0.000 0.462 266 Y N -1.044 119.264 120.300 0.012 0.000 2.625 266 Y HA 0.789 5.344 4.550 0.009 0.000 0.338 266 Y C -1.171 174.726 175.900 -0.005 0.000 1.123 266 Y CA -1.974 56.126 58.100 0.000 0.000 1.046 266 Y CB 1.174 39.629 38.460 -0.008 0.000 1.299 266 Y HN 0.156 nan 8.280 nan 0.000 0.464 267 I N 2.358 123.026 120.570 0.164 0.000 2.512 267 I HA 0.432 4.606 4.170 0.007 0.000 0.287 267 I C -1.519 174.697 176.117 0.165 0.000 1.069 267 I CA -0.487 60.870 61.300 0.094 0.000 1.056 267 I CB 1.636 39.655 38.000 0.033 0.000 1.229 267 I HN 0.960 nan 8.210 nan 0.000 0.429 268 E N 6.838 127.160 120.200 0.203 0.000 2.179 268 E HA 0.388 4.743 4.350 0.007 0.000 0.275 268 E C -1.229 175.433 176.600 0.104 0.000 0.945 268 E CA -0.695 55.789 56.400 0.140 0.000 0.792 268 E CB 1.354 31.175 29.700 0.201 0.000 1.125 268 E HN 0.684 nan 8.360 nan 0.000 0.397 269 N N 4.106 122.858 118.700 0.087 0.000 2.476 269 N HA 0.151 4.895 4.740 0.007 0.000 0.257 269 N C -1.092 174.550 175.510 0.220 0.000 0.970 269 N CA -0.459 52.701 53.050 0.183 0.000 0.938 269 N CB 1.402 40.072 38.487 0.306 0.000 1.144 269 N HN 0.274 nan 8.380 nan 0.000 0.500 270 K N 3.099 123.600 120.400 0.168 0.000 2.293 270 K HA 0.288 4.612 4.320 0.007 0.000 0.267 270 K C -0.935 175.737 176.600 0.120 0.000 1.010 270 K CA -0.529 55.845 56.287 0.145 0.000 0.875 270 K CB 1.097 33.658 32.500 0.101 0.000 1.106 270 K HN 0.184 nan 8.250 nan 0.000 0.450 271 V N 6.468 126.459 119.914 0.130 0.000 2.432 271 V HA 0.203 4.327 4.120 0.007 0.000 0.271 271 V C 0.361 176.460 176.094 0.007 0.000 1.046 271 V CA -0.540 61.800 62.300 0.067 0.000 0.945 271 V CB 0.644 32.516 31.823 0.082 0.000 0.992 271 V HN 0.680 nan 8.190 nan 0.000 0.471 272 L N 5.016 126.199 121.223 -0.066 0.000 2.399 272 L HA 0.526 4.870 4.340 0.007 0.000 0.265 272 L C 0.212 176.862 176.870 -0.367 0.000 1.089 272 L CA -0.509 54.241 54.840 -0.151 0.000 0.802 272 L CB 0.948 42.932 42.059 -0.125 0.000 1.180 272 L HN 0.620 nan 8.230 nan 0.000 0.454 273 Q N 2.004 121.539 119.800 -0.441 0.000 2.965 273 Q HA 0.311 4.655 4.340 0.007 0.000 0.288 273 Q C -2.420 173.384 176.000 -0.328 0.000 0.974 273 Q CA -1.607 53.766 55.803 -0.716 0.000 0.849 273 Q CB 0.843 29.052 28.738 -0.880 0.000 1.280 273 Q HN 0.376 nan 8.270 nan 0.000 0.441 274 P HA 0.281 nan 4.420 nan 0.000 0.281 274 P C -0.624 176.752 177.300 0.127 0.000 1.249 274 P CA -0.503 62.594 63.100 -0.006 0.000 0.810 274 P CB 1.254 32.943 31.700 -0.019 0.000 1.008 275 K N 0.667 121.147 120.400 0.132 0.000 2.259 275 K HA 0.448 4.772 4.320 0.007 0.000 0.249 275 K C 0.337 176.921 176.600 -0.027 0.000 0.942 275 K CA -0.527 55.792 56.287 0.054 0.000 0.816 275 K CB 1.940 34.458 32.500 0.029 0.000 1.155 275 K HN 0.632 nan 8.250 nan 0.000 0.428 276 S N 1.214 116.736 115.700 -0.297 0.000 2.730 276 S HA 0.621 5.095 4.470 0.007 0.000 0.284 276 S C -2.420 172.154 174.600 -0.043 0.000 1.153 276 S CA -1.307 56.632 58.200 -0.436 0.000 0.995 276 S CB 0.723 63.387 63.200 -0.893 0.000 1.058 276 S HN 0.226 nan 8.310 nan 0.000 0.552 277 P HA 0.082 nan 4.420 nan 0.000 0.266 277 P C -0.488 176.915 177.300 0.171 0.000 1.193 277 P CA -0.007 63.157 63.100 0.106 0.000 0.770 277 P CB 0.173 31.951 31.700 0.130 0.000 0.836 278 Q N 1.811 121.675 119.800 0.107 0.000 2.304 278 Q HA 0.018 4.362 4.340 0.007 0.000 0.301 278 Q C -0.380 175.744 176.000 0.208 0.000 1.063 278 Q CA 0.951 56.793 55.803 0.065 0.000 0.947 278 Q CB 0.283 29.025 28.738 0.007 0.000 1.201 278 Q HN 0.544 nan 8.270 nan 0.000 0.389 279 W N 0.885 122.226 121.300 0.067 0.000 3.031 279 W HA 0.601 5.265 4.660 0.008 0.000 0.337 279 W C -0.877 175.708 176.519 0.111 0.000 1.187 279 W CA -1.116 56.281 57.345 0.086 0.000 1.166 279 W CB 0.632 30.154 29.460 0.104 0.000 1.437 279 W HN 0.593 nan 8.180 nan 0.000 0.551 280 T N -0.311 114.374 114.554 0.219 0.000 2.906 280 T HA 0.720 5.074 4.350 0.007 0.000 0.295 280 T C -0.732 174.072 174.700 0.173 0.000 1.061 280 T CA -0.624 61.509 62.100 0.054 0.000 1.000 280 T CB 1.697 70.566 68.868 0.001 0.000 1.103 280 T HN 1.097 nan 8.240 nan 0.000 0.486 281 V N -1.088 118.889 119.914 0.106 0.000 3.007 281 V HA 0.857 4.981 4.120 0.007 0.000 0.311 281 V C -0.515 175.613 176.094 0.057 0.000 1.120 281 V CA -0.917 61.442 62.300 0.098 0.000 0.980 281 V CB 1.784 33.646 31.823 0.064 0.000 1.033 281 V HN 1.061 nan 8.190 nan 0.000 0.429 282 T N 3.030 117.607 114.554 0.040 0.000 2.743 282 T HA 0.622 4.976 4.350 0.007 0.000 0.292 282 T C -0.056 174.665 174.700 0.034 0.000 0.972 282 T CA -0.052 62.079 62.100 0.053 0.000 0.967 282 T CB 0.876 69.768 68.868 0.039 0.000 0.926 282 T HN 1.186 nan 8.240 nan 0.000 0.459 283 S N 3.516 119.282 115.700 0.109 0.000 2.733 283 S HA 0.368 4.842 4.470 0.007 0.000 0.294 283 S C -0.353 174.432 174.600 0.308 0.000 1.149 283 S CA -0.698 57.530 58.200 0.048 0.000 1.034 283 S CB 0.257 63.293 63.200 -0.273 0.000 1.015 283 S HN 0.993 nan 8.310 nan 0.000 0.486 284 W N 5.010 126.223 121.300 -0.145 0.000 5.121 284 W HA -0.332 4.332 4.660 0.007 0.000 0.372 284 W C -0.028 176.514 176.519 0.038 0.000 1.394 284 W CA 0.259 57.525 57.345 -0.132 0.000 0.885 284 W CB -2.035 27.472 29.460 0.079 0.000 2.520 284 W HN 0.975 nan 8.180 nan 0.000 1.455 285 F N -4.349 115.772 119.950 0.285 0.000 2.409 285 F HA -0.327 4.205 4.527 0.007 0.000 0.528 285 F C 1.156 177.022 175.800 0.109 0.000 0.522 285 F CA 1.756 59.842 58.000 0.143 0.000 1.406 285 F CB -1.504 37.544 39.000 0.080 0.000 2.113 285 F HN 0.015 nan 8.300 nan 0.000 0.260 286 Q N 1.065 121.026 119.800 0.268 0.000 2.221 286 Q HA 0.541 4.885 4.340 0.007 0.000 0.242 286 Q C -0.166 175.796 176.000 -0.063 0.000 0.940 286 Q CA -0.765 55.083 55.803 0.075 0.000 0.896 286 Q CB 1.475 30.252 28.738 0.065 0.000 1.226 286 Q HN 0.130 nan 8.270 nan 0.000 0.463 287 K N 1.156 121.380 120.400 -0.294 0.000 2.185 287 K HA 0.393 4.717 4.320 0.007 0.000 0.269 287 K C -1.751 174.503 176.600 -0.578 0.000 0.987 287 K CA -0.225 55.897 56.287 -0.275 0.000 0.865 287 K CB 0.627 33.022 32.500 -0.175 0.000 1.090 287 K HN 0.454 nan 8.250 nan 0.000 0.450 288 Y N 1.109 121.296 120.300 -0.188 0.000 2.442 288 Y HA 0.324 4.878 4.550 0.007 0.000 0.344 288 Y C -0.048 175.523 175.900 -0.548 0.000 0.976 288 Y CA -0.859 57.014 58.100 -0.379 0.000 1.040 288 Y CB 2.415 40.603 38.460 -0.453 0.000 1.228 288 Y HN 0.625 nan 8.280 nan 0.000 0.451 289 T N -0.059 114.160 114.554 -0.558 0.000 2.841 289 T HA 0.734 5.088 4.350 0.007 0.000 0.283 289 T C -1.418 172.733 174.700 -0.916 0.000 1.000 289 T CA -0.631 61.111 62.100 -0.598 0.000 0.977 289 T CB 0.742 69.418 68.868 -0.320 0.000 0.979 289 T HN 0.444 nan 8.240 nan 0.000 0.446 290 Y N 2.270 122.140 120.300 -0.715 0.000 2.524 290 Y HA 0.513 5.067 4.550 0.007 0.000 0.344 290 Y C 0.809 176.376 175.900 -0.554 0.000 1.012 290 Y CA -1.180 56.479 58.100 -0.735 0.000 1.068 290 Y CB 1.931 39.697 38.460 -1.157 0.000 1.249 290 Y HN 0.799 nan 8.280 nan 0.000 0.468 291 N N -0.284 118.372 118.700 -0.072 0.000 2.416 291 N HA 0.150 4.894 4.740 0.007 0.000 0.267 291 N C -1.320 174.240 175.510 0.085 0.000 1.294 291 N CA -0.198 52.861 53.050 0.014 0.000 0.891 291 N CB 0.355 38.834 38.487 -0.012 0.000 1.238 291 N HN 0.521 nan 8.380 nan 0.000 0.508 292 D N -0.192 120.346 120.400 0.231 0.000 2.575 292 D HA 0.195 4.840 4.640 0.007 0.000 0.236 292 D C 0.202 176.678 176.300 0.293 0.000 1.075 292 D CA -0.505 53.616 54.000 0.202 0.000 0.860 292 D CB 1.552 42.454 40.800 0.170 0.000 1.475 292 D HN 0.000 nan 8.370 nan 0.000 0.474 293 Y N 0.539 121.014 120.300 0.291 0.000 2.439 293 Y HA -0.009 4.546 4.550 0.008 0.000 0.292 293 Y C 1.468 177.445 175.900 0.128 0.000 1.130 293 Y CA 0.518 58.745 58.100 0.212 0.000 1.254 293 Y CB 0.555 39.175 38.460 0.265 0.000 1.000 293 Y HN 0.220 nan 8.280 nan 0.000 0.554 294 S N -1.260 114.593 115.700 0.254 0.000 2.645 294 S HA 0.063 4.537 4.470 0.007 0.000 0.268 294 S C -0.450 174.112 174.600 -0.062 0.000 1.110 294 S CA -0.309 57.944 58.200 0.089 0.000 0.823 294 S CB 0.305 63.513 63.200 0.013 0.000 1.091 294 S HN 0.263 nan 8.310 nan 0.000 0.466 295 D N 0.545 120.781 120.400 -0.274 0.000 2.317 295 D HA 0.018 4.663 4.640 0.007 0.000 0.211 295 D C 0.392 176.539 176.300 -0.254 0.000 0.966 295 D CA 0.840 54.635 54.000 -0.342 0.000 0.876 295 D CB -0.488 40.046 40.800 -0.444 0.000 0.927 295 D HN 0.612 nan 8.370 nan 0.000 0.519 296 H N -0.544 118.464 119.070 -0.103 0.000 2.482 296 H HA 0.215 4.776 4.556 0.007 0.000 0.344 296 H C -0.344 174.980 175.328 -0.006 0.000 1.151 296 H CA -0.569 55.455 56.048 -0.041 0.000 1.300 296 H CB 0.934 30.736 29.762 0.067 0.000 1.494 296 H HN 0.026 nan 8.280 nan 0.000 0.542 297 Y N 1.772 122.148 120.300 0.126 0.000 2.307 297 Y HA 0.138 4.692 4.550 0.007 0.000 0.324 297 Y C -1.686 174.144 175.900 -0.117 0.000 1.238 297 Y CA -2.183 55.902 58.100 -0.025 0.000 1.280 297 Y CB 0.790 39.213 38.460 -0.061 0.000 1.248 297 Y HN 0.460 nan 8.280 nan 0.000 0.508 298 P HA 0.115 nan 4.420 nan 0.000 0.278 298 P C -1.076 176.176 177.300 -0.080 0.000 1.238 298 P CA -0.257 62.651 63.100 -0.321 0.000 0.794 298 P CB 1.529 32.876 31.700 -0.589 0.000 0.955 299 V N 2.530 122.441 119.914 -0.006 0.000 2.347 299 V HA 0.257 4.382 4.120 0.007 0.000 0.280 299 V C 0.518 176.650 176.094 0.063 0.000 1.021 299 V CA -0.458 61.865 62.300 0.039 0.000 0.847 299 V CB 0.858 32.714 31.823 0.055 0.000 0.990 299 V HN 0.574 nan 8.190 nan 0.000 0.444 300 E N 3.888 124.131 120.200 0.072 0.000 2.115 300 E HA 0.650 5.004 4.350 0.007 0.000 0.282 300 E C -0.348 176.307 176.600 0.091 0.000 0.987 300 E CA -0.523 55.923 56.400 0.077 0.000 0.797 300 E CB 1.344 31.088 29.700 0.074 0.000 1.086 300 E HN 0.824 nan 8.360 nan 0.000 0.397 301 A N 3.810 126.681 122.820 0.084 0.000 2.305 301 A HA 0.494 4.818 4.320 0.007 0.000 0.322 301 A C -0.445 177.175 177.584 0.060 0.000 1.187 301 A CA -0.548 51.540 52.037 0.085 0.000 0.825 301 A CB 1.494 20.547 19.000 0.087 0.000 1.164 301 A HN 0.596 nan 8.150 nan 0.000 0.498 302 T N 3.876 118.470 114.554 0.066 0.000 2.770 302 T HA 0.505 4.859 4.350 0.007 0.000 0.283 302 T C -0.327 174.326 174.700 -0.078 0.000 0.988 302 T CA -0.180 61.935 62.100 0.025 0.000 0.957 302 T CB 0.465 69.398 68.868 0.109 0.000 0.930 302 T HN 0.420 nan 8.240 nan 0.000 0.443 303 I N 2.495 122.958 120.570 -0.179 0.000 2.355 303 I HA 0.347 4.522 4.170 0.007 0.000 0.288 303 I C 0.530 176.382 176.117 -0.441 0.000 0.999 303 I CA -0.659 60.460 61.300 -0.301 0.000 1.163 303 I CB 1.203 39.044 38.000 -0.265 0.000 1.316 303 I HN 0.496 nan 8.210 nan 0.000 0.454 304 S N 7.534 122.832 115.700 -0.671 0.000 2.416 304 S HA 0.562 5.036 4.470 0.007 0.000 0.287 304 S C 0.138 174.528 174.600 -0.350 0.000 1.139 304 S CA -0.448 57.417 58.200 -0.559 0.000 1.058 304 S CB 0.180 62.916 63.200 -0.773 0.000 0.967 304 S HN 0.472 nan 8.310 nan 0.000 0.495 305 M N 0.000 119.421 119.600 -0.299 0.000 2.572 305 M HA 0.000 4.484 4.480 0.007 0.000 0.227 305 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 305 M CB 0.000 32.370 32.600 -0.384 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411