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 3d0o_1_A DATA FIRST_RESID 4 DATA SEQUENCE FKGNKVVLIG NGAVGSSYAF SLVNQSIVDE LVIIDLDTEK VRGDVMDLKH DATA SEQUENCE ATPYSPTTVR VKAGEYSDCH DADLVVICAG AAQKPGETRL DLVSKNLKIF DATA SEQUENCE KSIVGEVMAS KFDGIFLVAT NPVDILAYAT WKFSGLPKER VIGSGTILDS DATA SEQUENCE ARFRLLLSEA FDVAPRSVDA QIIGEHGDTE LPVWSHANIA GQPLKTLLEQ DATA SEQUENCE RPEGKAQIEQ IFVQTRDAAY DIIQAKGATY YGVAMGLARI TEAIFRNEDA DATA SEQUENCE VLTVSALLEG EYEEEDVYIG VPAVINRNGI RNVVEIPLND EEQSKFAHSA DATA SEQUENCE KTLKDIMAE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.810 175.800 0.017 0.000 0.967 4 F CA 0.000 58.009 58.000 0.016 0.000 1.383 4 F CB 0.000 39.008 39.000 0.014 0.000 1.145 5 K N 1.272 121.793 120.400 0.202 0.000 2.098 5 K HA 0.786 5.106 4.320 -0.000 0.000 0.261 5 K C 0.742 177.402 176.600 0.099 0.000 0.987 5 K CA -0.282 56.075 56.287 0.117 0.000 0.916 5 K CB 1.402 33.953 32.500 0.084 0.000 1.039 5 K HN 0.774 nan 8.250 nan 0.000 0.455 6 G N 1.255 110.092 108.800 0.061 0.000 2.508 6 G HA2 0.091 4.050 3.960 -0.000 0.000 0.278 6 G HA3 0.091 4.050 3.960 -0.000 0.000 0.278 6 G C -0.607 174.309 174.900 0.027 0.000 1.389 6 G CA -0.557 44.561 45.100 0.031 0.000 1.050 6 G HN 0.653 nan 8.290 nan 0.000 0.522 7 N N 0.395 119.072 118.700 -0.037 0.000 2.425 7 N HA 0.330 5.070 4.740 -0.000 0.000 0.268 7 N C -0.770 174.639 175.510 -0.168 0.000 0.991 7 N CA -0.210 52.777 53.050 -0.105 0.000 0.931 7 N CB 1.957 40.221 38.487 -0.371 0.000 1.130 7 N HN 0.453 nan 8.380 nan 0.000 0.493 8 K N 1.836 122.206 120.400 -0.049 0.000 2.463 8 K HA 0.448 4.768 4.320 -0.000 0.000 0.255 8 K C -1.459 175.174 176.600 0.054 0.000 0.942 8 K CA -0.552 55.721 56.287 -0.023 0.000 0.814 8 K CB 1.250 33.756 32.500 0.009 0.000 1.122 8 K HN 0.141 nan 8.250 nan 0.000 0.425 9 V N 4.253 124.180 119.914 0.020 0.000 2.513 9 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 9 V C -0.580 175.555 176.094 0.068 0.000 1.035 9 V CA -0.868 61.495 62.300 0.105 0.000 0.889 9 V CB 1.831 33.727 31.823 0.122 0.000 0.988 9 V HN 0.515 nan 8.190 nan 0.000 0.440 10 V N 5.756 125.707 119.914 0.062 0.000 2.384 10 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 10 V C -0.367 175.760 176.094 0.054 0.000 1.020 10 V CA -0.597 61.718 62.300 0.024 0.000 0.850 10 V CB 1.594 33.396 31.823 -0.034 0.000 0.987 10 V HN 0.667 nan 8.190 nan 0.000 0.436 11 L N 7.282 128.551 121.223 0.077 0.000 2.276 11 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 11 L C -0.439 176.451 176.870 0.032 0.000 1.061 11 L CA 0.380 55.280 54.840 0.100 0.000 0.807 11 L CB 0.770 42.928 42.059 0.166 0.000 1.177 11 L HN 0.542 nan 8.230 nan 0.000 0.429 12 I N 5.932 126.515 120.570 0.021 0.000 2.359 12 I HA 0.627 4.796 4.170 -0.000 0.000 0.284 12 I C 0.294 176.409 176.117 -0.004 0.000 1.018 12 I CA -0.446 60.846 61.300 -0.013 0.000 1.173 12 I CB 1.086 39.084 38.000 -0.002 0.000 1.326 12 I HN 0.840 nan 8.210 nan 0.000 0.462 13 G N 4.259 113.053 108.800 -0.010 0.000 3.199 13 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.680 13 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.680 13 G C -0.731 174.179 174.900 0.018 0.000 1.197 13 G CA -0.867 44.236 45.100 0.005 0.000 1.143 13 G HN 0.682 nan 8.290 nan 0.000 0.492 14 N N 0.971 119.672 118.700 0.001 0.000 2.538 14 N HA 0.444 5.184 4.740 -0.000 0.000 0.291 14 N C 1.304 176.804 175.510 -0.016 0.000 1.323 14 N CA 0.861 53.911 53.050 0.001 0.000 0.934 14 N CB 0.082 38.560 38.487 -0.016 0.000 1.255 14 N HN 0.904 nan 8.380 nan 0.000 0.509 15 G N -0.770 108.023 108.800 -0.011 0.000 2.489 15 G HA2 0.372 4.332 3.960 -0.000 0.000 0.271 15 G HA3 0.372 4.332 3.960 -0.000 0.000 0.271 15 G C 1.038 175.894 174.900 -0.073 0.000 1.427 15 G CA 0.107 45.186 45.100 -0.036 0.000 1.057 15 G HN 0.318 nan 8.290 nan 0.000 0.532 16 A N -1.567 121.174 122.820 -0.132 0.000 1.902 16 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 16 A C 2.549 180.052 177.584 -0.135 0.000 1.181 16 A CA 2.071 53.925 52.037 -0.304 0.000 0.623 16 A CB -0.714 17.967 19.000 -0.531 0.000 0.818 16 A HN 0.445 nan 8.150 nan 0.000 0.443 17 V N -0.248 119.678 119.914 0.020 0.000 2.270 17 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 17 V C 2.831 179.008 176.094 0.139 0.000 1.043 17 V CA 2.039 64.411 62.300 0.120 0.000 1.014 17 V CB -1.410 30.482 31.823 0.114 0.000 0.645 17 V HN 0.601 nan 8.190 nan 0.000 0.447 18 G N -1.269 107.591 108.800 0.100 0.000 2.404 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 18 G C 1.942 176.949 174.900 0.178 0.000 1.174 18 G CA 1.222 46.414 45.100 0.153 0.000 0.780 18 G HN 0.478 nan 8.290 nan 0.000 0.537 19 S N 0.346 116.096 115.700 0.083 0.000 2.382 19 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 19 S C 2.651 177.329 174.600 0.131 0.000 1.027 19 S CA 1.925 60.161 58.200 0.059 0.000 0.991 19 S CB -0.365 62.816 63.200 -0.032 0.000 0.823 19 S HN 0.298 nan 8.310 nan 0.000 0.469 20 S N -0.009 115.788 115.700 0.160 0.000 2.383 20 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 20 S C 1.514 176.321 174.600 0.345 0.000 1.026 20 S CA 1.239 59.623 58.200 0.306 0.000 0.981 20 S CB -0.592 62.828 63.200 0.365 0.000 0.818 20 S HN 0.766 nan 8.310 nan 0.000 0.472 21 Y N 2.616 123.020 120.300 0.173 0.000 2.181 21 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 21 Y C 2.376 178.352 175.900 0.127 0.000 1.146 21 Y CA 0.889 59.073 58.100 0.140 0.000 1.164 21 Y CB -0.938 37.588 38.460 0.110 0.000 0.982 21 Y HN 0.191 nan 8.280 nan 0.000 0.515 22 A N 0.060 122.900 122.820 0.033 0.000 1.908 22 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 22 A C 2.188 179.785 177.584 0.022 0.000 1.181 22 A CA 1.804 53.799 52.037 -0.070 0.000 0.627 22 A CB -1.558 17.463 19.000 0.036 0.000 0.818 22 A HN 0.601 nan 8.150 nan 0.000 0.445 23 F N 0.682 120.609 119.950 -0.039 0.000 2.186 23 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 23 F C 2.690 178.472 175.800 -0.030 0.000 1.090 23 F CA 1.204 59.196 58.000 -0.013 0.000 1.307 23 F CB -0.742 38.287 39.000 0.048 0.000 1.019 23 F HN 0.231 nan 8.300 nan 0.000 0.489 24 S N 0.315 116.000 115.700 -0.026 0.000 2.370 24 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 24 S C 2.250 176.725 174.600 -0.208 0.000 1.033 24 S CA 1.577 59.692 58.200 -0.142 0.000 1.011 24 S CB -0.499 62.691 63.200 -0.015 0.000 0.852 24 S HN 0.427 nan 8.310 nan 0.000 0.457 25 L N 0.753 121.816 121.223 -0.266 0.000 2.083 25 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 25 L C 2.368 179.132 176.870 -0.177 0.000 1.083 25 L CA 0.897 55.581 54.840 -0.260 0.000 0.752 25 L CB -0.570 41.269 42.059 -0.366 0.000 0.899 25 L HN 0.243 nan 8.230 nan 0.000 0.433 26 V N -0.054 119.772 119.914 -0.146 0.000 2.427 26 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 26 V C 2.182 178.182 176.094 -0.156 0.000 1.051 26 V CA 1.603 63.844 62.300 -0.099 0.000 1.048 26 V CB -0.590 31.241 31.823 0.013 0.000 0.666 26 V HN 0.507 nan 8.190 nan 0.000 0.456 27 N N -0.217 118.313 118.700 -0.283 0.000 2.216 27 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 27 N C 1.831 177.246 175.510 -0.158 0.000 1.017 27 N CA 1.216 54.101 53.050 -0.274 0.000 0.861 27 N CB -0.011 38.233 38.487 -0.404 0.000 0.986 27 N HN 0.594 nan 8.380 nan 0.000 0.428 28 Q N 0.085 119.801 119.800 -0.140 0.000 2.402 28 Q HA 0.160 4.499 4.340 -0.000 0.000 0.206 28 Q C 0.015 175.971 176.000 -0.073 0.000 0.919 28 Q CA -0.036 55.713 55.803 -0.091 0.000 0.923 28 Q CB 0.502 29.196 28.738 -0.072 0.000 1.048 28 Q HN 0.054 nan 8.270 nan 0.000 0.515 29 S N 0.559 116.206 115.700 -0.088 0.000 3.559 29 S HA -0.183 4.287 4.470 -0.000 0.000 0.369 29 S C 0.850 175.402 174.600 -0.081 0.000 0.987 29 S CA 0.179 58.330 58.200 -0.081 0.000 1.187 29 S CB -1.532 61.633 63.200 -0.058 0.000 0.914 29 S HN 0.405 nan 8.310 nan 0.000 0.480 30 I N -0.311 120.204 120.570 -0.091 0.000 2.353 30 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 30 I C 1.244 177.255 176.117 -0.175 0.000 1.119 30 I CA 1.247 62.502 61.300 -0.076 0.000 1.417 30 I CB -0.080 37.901 38.000 -0.032 0.000 1.078 30 I HN 0.492 nan 8.210 nan 0.000 0.421 31 V N -2.134 117.633 119.914 -0.244 0.000 3.102 31 V HA 0.345 4.465 4.120 -0.000 0.000 0.312 31 V C 0.074 176.041 176.094 -0.211 0.000 1.135 31 V CA -0.711 61.375 62.300 -0.356 0.000 1.022 31 V CB 1.876 33.360 31.823 -0.564 0.000 1.056 31 V HN 0.260 nan 8.190 nan 0.000 0.436 32 D N -0.267 120.024 120.400 -0.182 0.000 2.360 32 D HA 0.131 4.771 4.640 -0.000 0.000 0.210 32 D C 0.258 176.503 176.300 -0.091 0.000 1.047 32 D CA 0.307 54.241 54.000 -0.110 0.000 0.854 32 D CB 1.229 41.983 40.800 -0.078 0.000 0.936 32 D HN 0.768 nan 8.370 nan 0.000 0.514 33 E N 0.464 120.599 120.200 -0.108 0.000 2.290 33 E HA 0.464 4.814 4.350 -0.000 0.000 0.274 33 E C -2.176 174.380 176.600 -0.073 0.000 0.889 33 E CA -0.924 55.432 56.400 -0.072 0.000 0.760 33 E CB 1.976 31.647 29.700 -0.049 0.000 1.206 33 E HN 0.053 nan 8.360 nan 0.000 0.419 34 L N 4.864 126.055 121.223 -0.054 0.000 2.385 34 L HA 0.702 5.041 4.340 -0.000 0.000 0.273 34 L C -1.850 175.008 176.870 -0.021 0.000 0.990 34 L CA -0.787 54.030 54.840 -0.038 0.000 0.821 34 L CB 1.994 44.020 42.059 -0.055 0.000 1.279 34 L HN 0.498 nan 8.230 nan 0.000 0.412 35 V N 6.171 126.080 119.914 -0.007 0.000 2.495 35 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 35 V C -0.134 175.954 176.094 -0.009 0.000 1.031 35 V CA -0.437 61.856 62.300 -0.011 0.000 0.871 35 V CB 1.785 33.601 31.823 -0.011 0.000 0.988 35 V HN 0.626 nan 8.190 nan 0.000 0.432 36 I N 5.542 126.099 120.570 -0.021 0.000 2.406 36 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 36 I C -0.729 175.354 176.117 -0.057 0.000 0.999 36 I CA -0.386 60.901 61.300 -0.022 0.000 1.124 36 I CB 1.808 39.799 38.000 -0.015 0.000 1.289 36 I HN 0.405 nan 8.210 nan 0.000 0.441 37 I N 5.642 126.166 120.570 -0.078 0.000 2.406 37 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 37 I C -0.802 175.240 176.117 -0.124 0.000 0.999 37 I CA -0.303 60.909 61.300 -0.146 0.000 1.124 37 I CB 1.755 39.606 38.000 -0.249 0.000 1.289 37 I HN 0.584 nan 8.210 nan 0.000 0.441 38 D N 4.994 125.322 120.400 -0.119 0.000 2.654 38 D HA 0.241 4.881 4.640 -0.000 0.000 0.231 38 D C 0.260 176.512 176.300 -0.080 0.000 1.239 38 D CA -0.523 53.426 54.000 -0.084 0.000 0.790 38 D CB 2.473 43.242 40.800 -0.052 0.000 1.480 38 D HN 0.373 nan 8.370 nan 0.000 0.442 39 L N 0.639 121.827 121.223 -0.059 0.000 2.201 39 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 39 L C 1.038 177.886 176.870 -0.037 0.000 1.105 39 L CA 0.837 55.650 54.840 -0.044 0.000 0.775 39 L CB -0.059 41.986 42.059 -0.023 0.000 0.913 39 L HN 0.332 nan 8.230 nan 0.000 0.440 40 D N 0.261 120.640 120.400 -0.035 0.000 2.551 40 D HA -0.024 4.615 4.640 -0.000 0.000 0.223 40 D C 1.454 177.731 176.300 -0.037 0.000 1.144 40 D CA 0.128 54.109 54.000 -0.032 0.000 1.025 40 D CB 0.646 41.428 40.800 -0.030 0.000 1.085 40 D HN 0.175 nan 8.370 nan 0.000 0.506 41 T N -0.460 114.072 114.554 -0.037 0.000 2.995 41 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 41 T C 1.383 176.062 174.700 -0.036 0.000 1.091 41 T CA 0.551 62.627 62.100 -0.040 0.000 1.128 41 T CB 0.186 69.032 68.868 -0.038 0.000 0.891 41 T HN 0.149 nan 8.240 nan 0.000 0.492 42 E N 1.572 121.753 120.200 -0.031 0.000 2.072 42 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 42 E C 2.150 178.728 176.600 -0.035 0.000 0.982 42 E CA 0.866 57.248 56.400 -0.030 0.000 0.803 42 E CB -0.247 29.438 29.700 -0.025 0.000 0.755 42 E HN 0.625 nan 8.360 nan 0.000 0.453 43 K N 1.036 121.414 120.400 -0.037 0.000 2.103 43 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 43 K C 2.106 178.678 176.600 -0.048 0.000 1.048 43 K CA 1.078 57.339 56.287 -0.044 0.000 0.930 43 K CB 0.075 32.548 32.500 -0.044 0.000 0.716 43 K HN -0.094 nan 8.250 nan 0.000 0.444 44 V N 1.168 121.055 119.914 -0.045 0.000 2.295 44 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 44 V C 2.540 178.604 176.094 -0.050 0.000 1.049 44 V CA 2.104 64.376 62.300 -0.047 0.000 1.024 44 V CB -0.574 31.220 31.823 -0.048 0.000 0.648 44 V HN 0.413 nan 8.190 nan 0.000 0.447 45 R N 0.121 120.593 120.500 -0.046 0.000 2.103 45 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 45 R C 2.328 178.595 176.300 -0.056 0.000 1.142 45 R CA 1.938 58.011 56.100 -0.045 0.000 0.960 45 R CB -0.788 29.491 30.300 -0.035 0.000 0.858 45 R HN 0.560 nan 8.270 nan 0.000 0.439 46 G N 0.293 109.061 108.800 -0.054 0.000 2.421 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 46 G C 1.012 175.859 174.900 -0.088 0.000 1.171 46 G CA 0.947 46.009 45.100 -0.064 0.000 0.775 46 G HN 0.313 nan 8.290 nan 0.000 0.543 47 D N 0.089 120.440 120.400 -0.082 0.000 2.117 47 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 47 D C 2.787 179.026 176.300 -0.101 0.000 0.987 47 D CA 0.646 54.592 54.000 -0.090 0.000 0.829 47 D CB -0.215 40.544 40.800 -0.069 0.000 0.961 47 D HN 0.165 nan 8.370 nan 0.000 0.460 48 V N 0.994 120.854 119.914 -0.090 0.000 2.343 48 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 48 V C 2.575 178.575 176.094 -0.157 0.000 1.051 48 V CA 1.290 63.534 62.300 -0.093 0.000 1.036 48 V CB -0.344 31.439 31.823 -0.067 0.000 0.654 48 V HN 0.214 nan 8.190 nan 0.000 0.451 49 M N -0.400 119.085 119.600 -0.193 0.000 2.080 49 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 49 M C 2.141 178.027 176.300 -0.690 0.000 1.068 49 M CA 2.294 57.367 55.300 -0.378 0.000 1.109 49 M CB -0.650 31.807 32.600 -0.239 0.000 1.342 49 M HN 0.329 nan 8.290 nan 0.000 0.405 50 D N 0.538 120.708 120.400 -0.382 0.000 2.117 50 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 50 D C 1.953 178.128 176.300 -0.207 0.000 0.987 50 D CA 1.286 55.117 54.000 -0.282 0.000 0.829 50 D CB -0.084 40.620 40.800 -0.160 0.000 0.961 50 D HN 0.257 nan 8.370 nan 0.000 0.460 51 L N 0.249 121.382 121.223 -0.151 0.000 2.017 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 51 L C 2.610 179.464 176.870 -0.026 0.000 1.073 51 L CA 1.139 55.960 54.840 -0.031 0.000 0.745 51 L CB -0.348 41.707 42.059 -0.006 0.000 0.894 51 L HN -0.026 nan 8.230 nan 0.000 0.432 52 K N -0.505 119.831 120.400 -0.106 0.000 2.113 52 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 52 K C 1.906 178.541 176.600 0.057 0.000 1.047 52 K CA 1.794 58.056 56.287 -0.043 0.000 0.928 52 K CB -0.411 32.054 32.500 -0.058 0.000 0.716 52 K HN 0.554 nan 8.250 nan 0.000 0.446 53 H N -0.663 118.407 119.070 0.001 0.000 2.521 53 H HA -0.015 4.541 4.556 -0.000 0.000 0.286 53 H C 1.872 177.207 175.328 0.011 0.000 1.034 53 H CA 0.302 56.346 56.048 -0.007 0.000 1.278 53 H CB 0.136 29.899 29.762 0.003 0.000 1.386 53 H HN 0.262 nan 8.280 nan 0.000 0.567 54 A N 0.686 123.603 122.820 0.162 0.000 2.072 54 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 54 A C 2.435 180.080 177.584 0.102 0.000 1.156 54 A CA 1.089 53.242 52.037 0.193 0.000 0.701 54 A CB -0.548 18.636 19.000 0.308 0.000 0.816 54 A HN 0.495 nan 8.150 nan 0.000 0.458 55 T N -2.194 112.386 114.554 0.043 0.000 2.962 55 T HA -0.013 4.336 4.350 -0.000 0.000 0.270 55 T C -0.521 174.144 174.700 -0.059 0.000 1.088 55 T CA 1.101 63.203 62.100 0.002 0.000 1.127 55 T CB -1.231 67.633 68.868 -0.007 0.000 0.883 55 T HN 0.310 nan 8.240 nan 0.000 0.493 56 P HA -0.001 nan 4.420 nan 0.000 0.225 56 P C 0.187 177.320 177.300 -0.278 0.000 1.148 56 P CA 0.788 63.720 63.100 -0.279 0.000 0.779 56 P CB -0.216 31.201 31.700 -0.472 0.000 0.780 57 Y N -1.762 118.550 120.300 0.020 0.000 2.485 57 Y HA 0.251 4.801 4.550 -0.000 0.000 0.260 57 Y C 1.024 176.919 175.900 -0.009 0.000 1.173 57 Y CA -0.590 57.515 58.100 0.009 0.000 1.252 57 Y CB -0.718 37.753 38.460 0.018 0.000 1.123 57 Y HN -0.225 nan 8.280 nan 0.000 0.524 58 S N 2.079 117.832 115.700 0.087 0.000 2.572 58 S HA 0.040 4.510 4.470 -0.000 0.000 0.279 58 S C -1.274 173.337 174.600 0.019 0.000 1.341 58 S CA -0.801 57.416 58.200 0.028 0.000 1.043 58 S CB 0.944 64.140 63.200 -0.007 0.000 0.887 58 S HN 0.105 nan 8.310 nan 0.000 0.516 59 P HA -0.056 nan 4.420 nan 0.000 0.216 59 P C 0.628 177.925 177.300 -0.005 0.000 1.153 59 P CA 1.239 64.338 63.100 -0.001 0.000 0.858 59 P CB 0.023 31.713 31.700 -0.016 0.000 0.789 60 T N -6.503 108.041 114.554 -0.017 0.000 2.883 60 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 60 T C -0.411 174.271 174.700 -0.029 0.000 1.117 60 T CA -0.819 61.268 62.100 -0.021 0.000 1.006 60 T CB 0.689 69.542 68.868 -0.025 0.000 1.191 60 T HN -0.323 nan 8.240 nan 0.000 0.508 61 T N 1.871 116.408 114.554 -0.028 0.000 2.849 61 T HA 0.358 4.707 4.350 -0.000 0.000 0.289 61 T C -0.126 174.548 174.700 -0.043 0.000 1.010 61 T CA -0.005 62.076 62.100 -0.032 0.000 1.161 61 T CB -0.236 68.615 68.868 -0.028 0.000 0.989 61 T HN 0.616 nan 8.240 nan 0.000 0.523 62 V N 5.785 125.674 119.914 -0.042 0.000 2.483 62 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 62 V C -0.068 176.002 176.094 -0.040 0.000 1.027 62 V CA -1.057 61.212 62.300 -0.052 0.000 0.855 62 V CB 1.763 33.552 31.823 -0.057 0.000 0.995 62 V HN 0.653 nan 8.190 nan 0.000 0.424 63 R N 3.257 123.732 120.500 -0.041 0.000 2.312 63 R HA 0.706 5.046 4.340 -0.000 0.000 0.311 63 R C -0.876 175.404 176.300 -0.033 0.000 1.004 63 R CA -0.532 55.550 56.100 -0.030 0.000 0.902 63 R CB 1.793 32.079 30.300 -0.025 0.000 1.073 63 R HN 0.483 nan 8.270 nan 0.000 0.457 64 V N 3.775 123.672 119.914 -0.028 0.000 2.604 64 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 64 V C -0.063 176.015 176.094 -0.027 0.000 1.043 64 V CA -0.827 61.455 62.300 -0.030 0.000 0.888 64 V CB 1.984 33.788 31.823 -0.032 0.000 0.995 64 V HN 0.744 nan 8.190 nan 0.000 0.429 65 K N 2.783 123.168 120.400 -0.025 0.000 2.536 65 K HA 0.911 5.231 4.320 -0.000 0.000 0.269 65 K C -0.844 175.740 176.600 -0.027 0.000 0.965 65 K CA -0.815 55.458 56.287 -0.024 0.000 0.860 65 K CB 2.400 34.891 32.500 -0.015 0.000 1.423 65 K HN 0.719 nan 8.250 nan 0.000 0.438 66 A N 0.799 123.600 122.820 -0.031 0.000 2.388 66 A HA 0.671 4.991 4.320 -0.000 0.000 0.257 66 A C 0.135 177.697 177.584 -0.036 0.000 1.095 66 A CA 0.367 52.381 52.037 -0.038 0.000 0.791 66 A CB 0.390 19.367 19.000 -0.039 0.000 1.029 66 A HN 0.875 nan 8.150 nan 0.000 0.489 67 G N 0.526 109.294 108.800 -0.052 0.000 2.866 67 G HA2 0.670 4.630 3.960 -0.000 0.000 0.289 67 G HA3 0.670 4.630 3.960 -0.000 0.000 0.289 67 G C -0.924 173.921 174.900 -0.092 0.000 1.396 67 G CA -0.350 44.719 45.100 -0.051 0.000 0.848 67 G HN 0.935 nan 8.290 nan 0.000 0.515 68 E N -1.625 118.528 120.200 -0.080 0.000 2.423 68 E HA 0.394 4.744 4.350 -0.000 0.000 0.269 68 E C -0.180 176.372 176.600 -0.080 0.000 0.948 68 E CA -0.996 55.325 56.400 -0.132 0.000 0.802 68 E CB 1.207 30.875 29.700 -0.053 0.000 1.339 68 E HN 0.300 nan 8.360 nan 0.000 0.445 69 Y N 0.958 121.260 120.300 0.003 0.000 2.193 69 Y HA -0.249 4.301 4.550 -0.000 0.000 0.285 69 Y C 2.785 178.706 175.900 0.036 0.000 1.166 69 Y CA 2.145 60.248 58.100 0.004 0.000 1.181 69 Y CB -0.520 37.940 38.460 0.000 0.000 0.976 69 Y HN 0.626 nan 8.280 nan 0.000 0.520 70 S N -0.896 114.922 115.700 0.197 0.000 2.442 70 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 70 S C 1.414 176.157 174.600 0.239 0.000 1.007 70 S CA 1.294 59.598 58.200 0.174 0.000 0.965 70 S CB -0.324 62.940 63.200 0.105 0.000 0.773 70 S HN 0.412 nan 8.310 nan 0.000 0.504 71 D N 0.972 121.479 120.400 0.178 0.000 2.348 71 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 71 D C 1.255 177.620 176.300 0.107 0.000 0.970 71 D CA 0.503 54.605 54.000 0.170 0.000 0.889 71 D CB -0.386 40.458 40.800 0.073 0.000 0.912 71 D HN 0.491 nan 8.370 nan 0.000 0.524 72 C N 1.492 120.864 119.300 0.121 0.000 2.491 72 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 72 C C 2.503 177.592 174.990 0.166 0.000 1.455 72 C CA -0.282 58.781 59.018 0.074 0.000 1.758 72 C CB -1.503 26.225 27.740 -0.021 0.000 1.745 72 C HN 0.506 nan 8.230 nan 0.000 0.558 73 H N 2.459 121.619 119.070 0.150 0.000 2.321 73 H HA -0.173 4.383 4.556 -0.000 0.000 0.295 73 H C 0.876 176.291 175.328 0.145 0.000 1.102 73 H CA 2.239 58.374 56.048 0.145 0.000 1.266 73 H CB -0.605 29.211 29.762 0.090 0.000 1.363 73 H HN 0.535 nan 8.280 nan 0.000 0.492 74 D N 0.586 120.651 120.400 -0.559 0.000 2.501 74 D HA 0.394 5.034 4.640 -0.000 0.000 0.226 74 D C 0.373 176.617 176.300 -0.093 0.000 1.198 74 D CA -0.101 53.733 54.000 -0.277 0.000 0.830 74 D CB -0.202 40.395 40.800 -0.337 0.000 1.014 74 D HN 0.562 nan 8.370 nan 0.000 0.496 75 A N 0.286 123.134 122.820 0.046 0.000 2.386 75 A HA 0.270 4.590 4.320 -0.000 0.000 0.248 75 A C 0.801 178.537 177.584 0.253 0.000 1.082 75 A CA -0.291 51.837 52.037 0.151 0.000 0.789 75 A CB 0.621 19.715 19.000 0.157 0.000 1.025 75 A HN 0.075 nan 8.150 nan 0.000 0.490 76 D N -0.491 120.062 120.400 0.255 0.000 2.324 76 D HA 0.131 4.771 4.640 -0.000 0.000 0.212 76 D C -0.293 176.181 176.300 0.289 0.000 0.984 76 D CA 0.872 55.025 54.000 0.254 0.000 0.885 76 D CB 0.312 41.352 40.800 0.400 0.000 0.996 76 D HN 0.291 nan 8.370 nan 0.000 0.505 77 L N 0.967 122.407 121.223 0.361 0.000 2.470 77 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 77 L C -1.501 175.460 176.870 0.151 0.000 0.964 77 L CA -0.702 54.306 54.840 0.280 0.000 0.839 77 L CB 2.429 44.711 42.059 0.371 0.000 1.276 77 L HN -0.360 nan 8.230 nan 0.000 0.403 78 V N 5.630 125.532 119.914 -0.020 0.000 2.384 78 V HA 0.548 4.668 4.120 -0.000 0.000 0.287 78 V C -0.570 175.556 176.094 0.053 0.000 1.020 78 V CA -0.619 61.591 62.300 -0.150 0.000 0.850 78 V CB 1.913 33.368 31.823 -0.614 0.000 0.987 78 V HN 0.511 nan 8.190 nan 0.000 0.436 79 V N 6.902 126.860 119.914 0.074 0.000 2.347 79 V HA 0.491 4.611 4.120 -0.000 0.000 0.280 79 V C -0.110 176.017 176.094 0.055 0.000 1.021 79 V CA -0.374 61.960 62.300 0.058 0.000 0.847 79 V CB 1.540 33.339 31.823 -0.039 0.000 0.990 79 V HN 0.665 nan 8.190 nan 0.000 0.444 80 I N 4.358 124.982 120.570 0.090 0.000 2.328 80 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 80 I C 0.380 176.561 176.117 0.107 0.000 1.012 80 I CA -0.110 61.232 61.300 0.071 0.000 1.195 80 I CB 1.265 39.281 38.000 0.027 0.000 1.350 80 I HN 0.638 nan 8.210 nan 0.000 0.464 81 C N 4.468 123.810 119.300 0.069 0.000 3.183 81 C HA 0.403 4.863 4.460 -0.000 0.000 0.285 81 C C 1.427 176.478 174.990 0.101 0.000 1.313 81 C CA -0.337 58.732 59.018 0.085 0.000 1.711 81 C CB -0.570 27.201 27.740 0.051 0.000 2.135 81 C HN 0.801 nan 8.230 nan 0.000 0.651 82 A N 0.776 123.641 122.820 0.075 0.000 2.351 82 A HA 0.694 5.014 4.320 -0.000 0.000 0.257 82 A C 0.543 178.221 177.584 0.157 0.000 1.087 82 A CA 0.880 52.956 52.037 0.065 0.000 0.798 82 A CB -0.049 18.948 19.000 -0.004 0.000 1.033 82 A HN 0.795 nan 8.150 nan 0.000 0.488 83 G N -1.335 107.547 108.800 0.137 0.000 2.323 83 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 83 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 83 G C -0.966 174.001 174.900 0.111 0.000 1.278 83 G CA 0.115 45.325 45.100 0.183 0.000 0.860 83 G HN 1.914 nan 8.290 nan 0.000 0.504 84 A N -0.893 121.988 122.820 0.101 0.000 2.355 84 A HA 0.989 5.309 4.320 -0.000 0.000 0.317 84 A C 0.389 178.004 177.584 0.050 0.000 1.094 84 A CA 0.515 52.591 52.037 0.065 0.000 0.764 84 A CB 1.183 20.218 19.000 0.059 0.000 1.230 84 A HN 2.371 nan 8.150 nan 0.000 0.448 85 A N 1.299 124.142 122.820 0.039 0.000 2.287 85 A HA 0.557 4.877 4.320 -0.000 0.000 0.273 85 A C 0.403 178.001 177.584 0.024 0.000 1.091 85 A CA -0.325 51.730 52.037 0.031 0.000 0.817 85 A CB 0.208 19.224 19.000 0.028 0.000 1.069 85 A HN 0.908 nan 8.150 nan 0.000 0.492 86 Q N 0.207 120.018 119.800 0.018 0.000 2.332 86 Q HA 0.259 4.599 4.340 -0.000 0.000 0.263 86 Q C -0.707 175.301 176.000 0.014 0.000 0.979 86 Q CA -0.199 55.611 55.803 0.013 0.000 0.885 86 Q CB 0.485 29.228 28.738 0.008 0.000 1.218 86 Q HN 0.473 nan 8.270 nan 0.000 0.405 87 K N 3.531 123.938 120.400 0.012 0.000 2.185 87 K HA 0.540 4.860 4.320 -0.000 0.000 0.240 87 K C -2.482 174.123 176.600 0.009 0.000 0.983 87 K CA -2.459 53.834 56.287 0.011 0.000 0.873 87 K CB 0.697 33.203 32.500 0.011 0.000 1.118 87 K HN 0.478 nan 8.250 nan 0.000 0.441 88 P HA 0.081 nan 4.420 nan 0.000 0.266 88 P C 0.397 177.701 177.300 0.006 0.000 1.195 88 P CA 0.609 63.713 63.100 0.007 0.000 0.768 88 P CB 0.385 32.090 31.700 0.007 0.000 0.838 89 G N 1.014 109.816 108.800 0.004 0.000 2.168 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 89 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 89 G C 0.009 174.910 174.900 0.002 0.000 0.977 89 G CA -0.116 44.986 45.100 0.003 0.000 0.659 89 G HN 0.582 nan 8.290 nan 0.000 0.533 90 E N 1.119 121.320 120.200 0.003 0.000 2.175 90 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 90 E C 0.946 177.545 176.600 -0.001 0.000 0.969 90 E CA 0.086 56.487 56.400 0.002 0.000 0.796 90 E CB 0.990 30.692 29.700 0.004 0.000 1.104 90 E HN 0.387 nan 8.360 nan 0.000 0.395 91 T N 0.154 114.706 114.554 -0.004 0.000 2.824 91 T HA 0.234 4.584 4.350 -0.000 0.000 0.277 91 T C 1.159 175.853 174.700 -0.011 0.000 0.975 91 T CA -0.602 61.493 62.100 -0.008 0.000 0.966 91 T CB 1.114 69.977 68.868 -0.009 0.000 1.054 91 T HN 0.437 nan 8.240 nan 0.000 0.533 92 R N -0.520 119.970 120.500 -0.017 0.000 2.105 92 R HA -0.058 4.282 4.340 -0.000 0.000 0.239 92 R C 2.191 178.477 176.300 -0.023 0.000 1.135 92 R CA 0.960 57.046 56.100 -0.023 0.000 0.967 92 R CB -0.736 29.545 30.300 -0.032 0.000 0.861 92 R HN 0.475 nan 8.270 nan 0.000 0.442 93 L N 1.587 122.797 121.223 -0.022 0.000 2.046 93 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 93 L C 1.378 178.242 176.870 -0.011 0.000 1.077 93 L CA 1.905 56.733 54.840 -0.020 0.000 0.747 93 L CB -0.530 41.518 42.059 -0.018 0.000 0.896 93 L HN 0.055 nan 8.230 nan 0.000 0.432 94 D N -0.660 119.736 120.400 -0.006 0.000 2.104 94 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 94 D C 2.179 178.481 176.300 0.003 0.000 0.994 94 D CA 1.627 55.627 54.000 0.001 0.000 0.830 94 D CB -0.265 40.536 40.800 0.002 0.000 0.959 94 D HN 0.345 nan 8.370 nan 0.000 0.452 95 L N 0.659 121.881 121.223 -0.002 0.000 2.046 95 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 95 L C 2.217 179.084 176.870 -0.005 0.000 1.077 95 L CA 1.343 56.183 54.840 -0.000 0.000 0.747 95 L CB -0.530 41.526 42.059 -0.006 0.000 0.896 95 L HN -0.133 nan 8.230 nan 0.000 0.432 96 V N -0.563 119.341 119.914 -0.017 0.000 2.332 96 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 96 V C 2.588 178.681 176.094 -0.002 0.000 1.055 96 V CA 1.989 64.272 62.300 -0.027 0.000 1.038 96 V CB -0.743 31.056 31.823 -0.040 0.000 0.651 96 V HN 0.560 nan 8.190 nan 0.000 0.450 97 S N -0.803 114.903 115.700 0.010 0.000 2.383 97 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 97 S C 1.987 176.614 174.600 0.044 0.000 1.026 97 S CA 1.663 59.880 58.200 0.029 0.000 0.981 97 S CB -0.257 62.956 63.200 0.022 0.000 0.818 97 S HN 0.593 nan 8.310 nan 0.000 0.472 98 K N 1.421 121.843 120.400 0.037 0.000 2.026 98 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 98 K C 1.620 178.268 176.600 0.078 0.000 1.048 98 K CA 1.697 58.013 56.287 0.048 0.000 0.929 98 K CB -0.170 32.353 32.500 0.038 0.000 0.713 98 K HN 0.260 nan 8.250 nan 0.000 0.439 99 N N 0.206 118.950 118.700 0.074 0.000 2.331 99 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 99 N C 1.562 177.176 175.510 0.174 0.000 1.019 99 N CA 0.737 53.860 53.050 0.121 0.000 0.881 99 N CB 0.048 38.553 38.487 0.030 0.000 0.972 99 N HN 0.106 nan 8.380 nan 0.000 0.435 100 L N 0.766 122.063 121.223 0.124 0.000 2.083 100 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 100 L C 2.028 179.057 176.870 0.266 0.000 1.083 100 L CA 1.205 56.184 54.840 0.233 0.000 0.752 100 L CB -0.251 41.927 42.059 0.198 0.000 0.899 100 L HN 0.164 nan 8.230 nan 0.000 0.433 101 K N 0.151 120.640 120.400 0.147 0.000 2.057 101 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 101 K C 2.074 178.722 176.600 0.080 0.000 1.050 101 K CA 1.214 57.544 56.287 0.072 0.000 0.935 101 K CB -0.122 32.404 32.500 0.044 0.000 0.715 101 K HN 0.231 nan 8.250 nan 0.000 0.439 102 I N 0.043 120.702 120.570 0.148 0.000 2.226 102 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 102 I C 1.922 178.123 176.117 0.140 0.000 1.100 102 I CA 1.250 62.633 61.300 0.139 0.000 1.374 102 I CB -0.172 37.942 38.000 0.190 0.000 1.057 102 I HN 0.033 nan 8.210 nan 0.000 0.413 103 F N 1.225 121.221 119.950 0.077 0.000 2.186 103 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 103 F C 2.483 178.332 175.800 0.081 0.000 1.090 103 F CA 1.425 59.497 58.000 0.120 0.000 1.307 103 F CB -0.478 38.636 39.000 0.189 0.000 1.019 103 F HN -0.073 nan 8.300 nan 0.000 0.489 104 K N -0.038 120.404 120.400 0.069 0.000 2.097 104 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 104 K C 2.396 178.830 176.600 -0.277 0.000 1.049 104 K CA 1.614 57.600 56.287 -0.501 0.000 0.933 104 K CB -0.544 31.527 32.500 -0.714 0.000 0.717 104 K HN 0.106 nan 8.250 nan 0.000 0.442 105 S N -0.191 115.411 115.700 -0.162 0.000 2.345 105 S HA -0.042 4.428 4.470 -0.000 0.000 0.219 105 S C 1.910 176.388 174.600 -0.205 0.000 1.031 105 S CA 1.256 59.364 58.200 -0.154 0.000 0.984 105 S CB -0.356 62.791 63.200 -0.087 0.000 0.874 105 S HN 0.372 nan 8.310 nan 0.000 0.451 106 I N 1.341 121.798 120.570 -0.189 0.000 2.118 106 I HA -0.165 4.005 4.170 -0.000 0.000 0.241 106 I C 2.355 178.316 176.117 -0.261 0.000 1.070 106 I CA 1.321 62.474 61.300 -0.244 0.000 1.327 106 I CB -0.552 37.280 38.000 -0.280 0.000 1.034 106 I HN 0.217 nan 8.210 nan 0.000 0.405 107 V N 1.062 120.867 119.914 -0.182 0.000 2.358 107 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 107 V C 2.612 178.668 176.094 -0.063 0.000 1.047 107 V CA 2.101 64.340 62.300 -0.103 0.000 1.035 107 V CB -1.412 30.377 31.823 -0.058 0.000 0.658 107 V HN 0.590 nan 8.190 nan 0.000 0.452 108 G N -0.325 108.397 108.800 -0.130 0.000 2.446 108 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 108 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 108 G C 1.496 176.295 174.900 -0.168 0.000 1.168 108 G CA 0.808 45.830 45.100 -0.130 0.000 0.771 108 G HN 0.501 nan 8.290 nan 0.000 0.551 109 E N 0.279 120.276 120.200 -0.339 0.000 2.072 109 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 109 E C 2.904 179.301 176.600 -0.339 0.000 0.982 109 E CA 0.685 56.792 56.400 -0.489 0.000 0.803 109 E CB -0.485 28.505 29.700 -1.185 0.000 0.755 109 E HN 0.313 nan 8.360 nan 0.000 0.453 110 V N 1.775 121.522 119.914 -0.278 0.000 2.252 110 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 110 V C 2.424 178.595 176.094 0.128 0.000 1.056 110 V CA 1.671 63.961 62.300 -0.018 0.000 1.022 110 V CB -0.446 31.418 31.823 0.069 0.000 0.641 110 V HN 0.272 nan 8.190 nan 0.000 0.445 111 M N -0.280 119.422 119.600 0.170 0.000 2.229 111 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 111 M C 2.323 178.700 176.300 0.128 0.000 1.063 111 M CA 1.892 57.324 55.300 0.220 0.000 1.114 111 M CB -1.536 31.181 32.600 0.195 0.000 1.387 111 M HN 0.414 nan 8.290 nan 0.000 0.420 112 A N 0.395 123.248 122.820 0.056 0.000 2.067 112 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 112 A C 2.321 179.946 177.584 0.068 0.000 1.158 112 A CA 1.778 53.838 52.037 0.038 0.000 0.661 112 A CB -0.799 18.197 19.000 -0.007 0.000 0.801 112 A HN 0.606 nan 8.150 nan 0.000 0.452 113 S N -1.232 114.530 115.700 0.104 0.000 2.507 113 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 113 S C 0.899 175.607 174.600 0.180 0.000 0.988 113 S CA 1.122 59.411 58.200 0.148 0.000 0.944 113 S CB -0.324 62.991 63.200 0.192 0.000 0.762 113 S HN 0.578 nan 8.310 nan 0.000 0.526 114 K N -1.167 119.332 120.400 0.166 0.000 3.456 114 K HA -0.159 4.161 4.320 -0.000 0.000 0.297 114 K C -0.167 176.538 176.600 0.174 0.000 1.371 114 K CA 0.577 56.953 56.287 0.148 0.000 0.916 114 K CB -2.380 30.197 32.500 0.128 0.000 1.413 114 K HN 0.510 nan 8.250 nan 0.000 0.474 115 F N 2.546 122.530 119.950 0.056 0.000 2.629 115 F HA 0.051 4.578 4.527 -0.000 0.000 0.377 115 F C 0.703 176.500 175.800 -0.006 0.000 1.101 115 F CA 0.796 58.800 58.000 0.006 0.000 1.301 115 F CB 0.533 39.519 39.000 -0.024 0.000 1.062 115 F HN 0.108 nan 8.300 nan 0.000 0.583 116 D N 4.005 123.914 120.400 -0.818 0.000 3.100 116 D HA 0.304 4.944 4.640 -0.000 0.000 0.350 116 D C 0.050 175.872 176.300 -0.797 0.000 1.310 116 D CA 0.252 53.857 54.000 -0.658 0.000 0.741 116 D CB -0.108 40.534 40.800 -0.263 0.000 1.248 116 D HN 0.689 nan 8.370 nan 0.000 0.527 117 G N -0.310 107.555 108.800 -1.559 0.000 3.286 117 G HA2 0.619 4.579 3.960 -0.000 0.000 0.166 117 G HA3 0.619 4.579 3.960 -0.000 0.000 0.166 117 G C -0.503 174.130 174.900 -0.446 0.000 1.155 117 G CA -0.494 44.144 45.100 -0.769 0.000 0.871 117 G HN 0.181 nan 8.290 nan 0.000 0.637 118 I N 0.193 120.728 120.570 -0.058 0.000 2.509 118 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 118 I C -1.224 174.982 176.117 0.149 0.000 1.020 118 I CA -0.484 60.856 61.300 0.067 0.000 1.088 118 I CB 2.366 40.380 38.000 0.023 0.000 1.267 118 I HN 0.161 nan 8.210 nan 0.000 0.430 119 F N 5.672 125.796 119.950 0.291 0.000 2.404 119 F HA 0.456 4.983 4.527 -0.000 0.000 0.339 119 F C -0.210 175.674 175.800 0.140 0.000 1.105 119 F CA -0.623 57.505 58.000 0.213 0.000 1.087 119 F CB 1.542 40.660 39.000 0.197 0.000 1.143 119 F HN 0.200 nan 8.300 nan 0.000 0.491 120 L N 5.086 126.488 121.223 0.297 0.000 2.345 120 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 120 L C -1.260 175.706 176.870 0.159 0.000 0.999 120 L CA -0.542 54.404 54.840 0.177 0.000 0.849 120 L CB 1.130 43.249 42.059 0.100 0.000 1.220 120 L HN 0.306 nan 8.230 nan 0.000 0.422 121 V N 5.317 125.319 119.914 0.148 0.000 2.432 121 V HA 0.622 4.742 4.120 -0.000 0.000 0.275 121 V C 0.938 177.079 176.094 0.078 0.000 1.043 121 V CA 0.386 62.778 62.300 0.152 0.000 0.925 121 V CB 0.982 32.881 31.823 0.127 0.000 0.985 121 V HN 0.933 nan 8.190 nan 0.000 0.466 122 A N 3.148 126.021 122.820 0.088 0.000 2.287 122 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 122 A C 1.092 178.721 177.584 0.074 0.000 1.228 122 A CA 0.075 52.136 52.037 0.039 0.000 0.939 122 A CB 0.078 19.075 19.000 -0.005 0.000 0.992 122 A HN 0.660 nan 8.150 nan 0.000 0.502 123 T N 2.355 116.992 114.554 0.139 0.000 2.928 123 T HA 0.149 4.499 4.350 -0.000 0.000 0.305 123 T C 0.037 174.763 174.700 0.043 0.000 1.035 123 T CA 0.242 62.423 62.100 0.135 0.000 1.145 123 T CB 0.012 69.052 68.868 0.286 0.000 0.963 123 T HN 0.478 nan 8.240 nan 0.000 0.545 124 N N 3.573 122.307 118.700 0.056 0.000 2.530 124 N HA 0.299 5.039 4.740 -0.000 0.000 0.277 124 N C -2.460 173.035 175.510 -0.025 0.000 1.168 124 N CA -1.420 51.651 53.050 0.034 0.000 0.979 124 N CB 0.589 39.111 38.487 0.058 0.000 1.141 124 N HN 0.399 nan 8.380 nan 0.000 0.459 125 P HA -0.000 nan 4.420 nan 0.000 0.280 125 P C 0.516 177.776 177.300 -0.066 0.000 1.300 125 P CA -0.063 63.011 63.100 -0.044 0.000 0.785 125 P CB 1.331 32.992 31.700 -0.065 0.000 0.874 126 V N 3.591 123.509 119.914 0.005 0.000 2.515 126 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 126 V C 1.626 177.688 176.094 -0.053 0.000 1.058 126 V CA 1.954 64.239 62.300 -0.025 0.000 1.064 126 V CB -0.529 31.311 31.823 0.029 0.000 0.675 126 V HN 0.437 nan 8.190 nan 0.000 0.461 127 D N -0.044 120.349 120.400 -0.012 0.000 2.149 127 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 127 D C 2.151 178.431 176.300 -0.035 0.000 0.972 127 D CA 1.232 55.240 54.000 0.013 0.000 0.835 127 D CB 0.033 40.851 40.800 0.030 0.000 0.966 127 D HN 0.379 nan 8.370 nan 0.000 0.476 128 I N 1.243 121.762 120.570 -0.086 0.000 2.252 128 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 128 I C 2.569 178.575 176.117 -0.186 0.000 1.102 128 I CA 0.861 62.090 61.300 -0.119 0.000 1.385 128 I CB -0.943 36.977 38.000 -0.133 0.000 1.064 128 I HN 0.023 nan 8.210 nan 0.000 0.414 129 L N 0.294 121.340 121.223 -0.296 0.000 2.240 129 L HA -0.036 4.303 4.340 -0.000 0.000 0.211 129 L C 2.756 179.368 176.870 -0.429 0.000 1.106 129 L CA 0.783 55.306 54.840 -0.528 0.000 0.793 129 L CB -0.595 40.926 42.059 -0.896 0.000 0.927 129 L HN 0.134 nan 8.230 nan 0.000 0.446 130 A N -0.185 122.424 122.820 -0.351 0.000 1.877 130 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 130 A C 2.196 179.300 177.584 -0.800 0.000 1.186 130 A CA 1.577 53.304 52.037 -0.516 0.000 0.620 130 A CB -0.929 17.760 19.000 -0.518 0.000 0.822 130 A HN 0.442 nan 8.150 nan 0.000 0.443 131 Y N 0.610 120.461 120.300 -0.750 0.000 2.165 131 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 131 Y C 2.670 178.418 175.900 -0.253 0.000 1.155 131 Y CA 1.600 59.480 58.100 -0.366 0.000 1.164 131 Y CB -0.394 38.033 38.460 -0.055 0.000 0.978 131 Y HN 0.325 nan 8.280 nan 0.000 0.513 132 A N -0.881 121.795 122.820 -0.239 0.000 1.902 132 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 132 A C 2.219 179.316 177.584 -0.811 0.000 1.181 132 A CA 2.276 53.922 52.037 -0.650 0.000 0.623 132 A CB -1.312 17.322 19.000 -0.611 0.000 0.818 132 A HN 0.501 nan 8.150 nan 0.000 0.443 133 T N -1.660 112.645 114.554 -0.415 0.000 2.821 133 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 133 T C 1.454 176.028 174.700 -0.210 0.000 1.046 133 T CA 1.427 63.368 62.100 -0.265 0.000 1.139 133 T CB -0.323 68.412 68.868 -0.220 0.000 0.871 133 T HN 0.743 nan 8.240 nan 0.000 0.454 134 W N 2.533 123.603 121.300 -0.383 0.000 2.333 134 W HA -0.093 4.567 4.660 -0.000 0.000 0.316 134 W C 2.083 178.462 176.519 -0.233 0.000 1.215 134 W CA 1.014 58.216 57.345 -0.239 0.000 1.278 134 W CB -0.318 29.014 29.460 -0.214 0.000 1.154 134 W HN 0.037 nan 8.180 nan 0.000 0.486 135 K N -0.717 119.378 120.400 -0.509 0.000 2.026 135 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 135 K C 1.963 178.418 176.600 -0.242 0.000 1.048 135 K CA 1.820 57.752 56.287 -0.591 0.000 0.929 135 K CB -1.008 31.200 32.500 -0.487 0.000 0.713 135 K HN 0.120 nan 8.250 nan 0.000 0.439 136 F N 1.309 121.151 119.950 -0.180 0.000 2.216 136 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 136 F C 2.752 178.483 175.800 -0.114 0.000 1.085 136 F CA 1.240 59.165 58.000 -0.125 0.000 1.326 136 F CB -1.231 37.718 39.000 -0.086 0.000 1.027 136 F HN 0.078 nan 8.300 nan 0.000 0.497 137 S N -0.732 115.001 115.700 0.055 0.000 2.470 137 S HA 0.211 4.681 4.470 -0.000 0.000 0.225 137 S C 1.982 176.617 174.600 0.058 0.000 1.006 137 S CA 0.584 58.844 58.200 0.100 0.000 0.934 137 S CB -0.537 62.773 63.200 0.184 0.000 0.778 137 S HN 0.553 nan 8.310 nan 0.000 0.517 138 G N 1.129 109.882 108.800 -0.078 0.000 2.166 138 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 138 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 138 G C 0.009 174.881 174.900 -0.045 0.000 0.986 138 G CA 0.698 45.722 45.100 -0.126 0.000 0.683 138 G HN 0.566 nan 8.290 nan 0.000 0.527 139 L N 0.274 121.530 121.223 0.054 0.000 2.456 139 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 139 L C -1.499 175.524 176.870 0.255 0.000 1.162 139 L CA -2.163 52.775 54.840 0.163 0.000 0.808 139 L CB 0.528 42.746 42.059 0.264 0.000 1.136 139 L HN -0.097 nan 8.230 nan 0.000 0.466 140 P HA 0.048 nan 4.420 nan 0.000 0.272 140 P C -0.215 177.299 177.300 0.357 0.000 1.223 140 P CA -0.453 62.821 63.100 0.291 0.000 0.784 140 P CB 0.442 32.234 31.700 0.153 0.000 0.923 141 K N 1.318 121.887 120.400 0.282 0.000 2.211 141 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 141 K C 0.967 177.574 176.600 0.013 0.000 1.047 141 K CA 1.677 57.927 56.287 -0.063 0.000 0.935 141 K CB -0.353 31.909 32.500 -0.397 0.000 0.728 141 K HN 0.229 nan 8.250 nan 0.000 0.452 142 E N 1.120 121.347 120.200 0.044 0.000 2.153 142 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 142 E C 1.461 178.106 176.600 0.075 0.000 0.988 142 E CA 1.101 57.520 56.400 0.031 0.000 0.811 142 E CB 0.048 29.759 29.700 0.019 0.000 0.746 142 E HN 0.332 nan 8.360 nan 0.000 0.466 143 R N -0.085 120.493 120.500 0.129 0.000 2.356 143 R HA 0.182 4.522 4.340 -0.000 0.000 0.234 143 R C -0.653 175.807 176.300 0.268 0.000 0.929 143 R CA -0.023 56.169 56.100 0.153 0.000 1.084 143 R CB 0.757 31.128 30.300 0.118 0.000 1.105 143 R HN -0.077 nan 8.270 nan 0.000 0.515 144 V N 1.890 121.982 119.914 0.296 0.000 2.525 144 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 144 V C -0.490 175.793 176.094 0.315 0.000 1.034 144 V CA -0.681 61.827 62.300 0.347 0.000 0.863 144 V CB 2.105 34.148 31.823 0.366 0.000 0.999 144 V HN 0.091 nan 8.190 nan 0.000 0.423 145 I N 3.513 124.235 120.570 0.253 0.000 2.498 145 I HA 0.708 4.877 4.170 -0.000 0.000 0.290 145 I C 0.568 176.782 176.117 0.162 0.000 1.032 145 I CA -0.518 60.913 61.300 0.219 0.000 1.073 145 I CB 2.320 40.405 38.000 0.142 0.000 1.251 145 I HN 0.692 nan 8.210 nan 0.000 0.426 146 G N 1.863 110.759 108.800 0.161 0.000 2.410 146 G HA2 0.379 4.339 3.960 -0.000 0.000 0.330 146 G HA3 0.379 4.339 3.960 -0.000 0.000 0.330 146 G C 0.799 175.727 174.900 0.047 0.000 1.142 146 G CA -0.266 44.879 45.100 0.074 0.000 0.902 146 G HN 0.720 nan 8.290 nan 0.000 0.491 147 S N 0.852 116.550 115.700 -0.005 0.000 2.399 147 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 147 S C 2.037 176.582 174.600 -0.091 0.000 1.022 147 S CA 1.148 59.318 58.200 -0.050 0.000 0.983 147 S CB -0.817 62.333 63.200 -0.085 0.000 0.803 147 S HN 2.287 nan 8.310 nan 0.000 0.480 148 G N 1.676 110.414 108.800 -0.103 0.000 2.611 148 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.301 148 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.301 148 G C 0.697 175.493 174.900 -0.174 0.000 1.233 148 G CA 1.554 46.611 45.100 -0.071 0.000 0.993 148 G HN 1.350 nan 8.290 nan 0.000 0.553 149 T N -0.966 113.564 114.554 -0.040 0.000 3.244 149 T HA 0.470 4.820 4.350 -0.000 0.000 0.254 149 T C 2.082 176.784 174.700 0.003 0.000 1.024 149 T CA 0.940 63.046 62.100 0.010 0.000 0.920 149 T CB 0.375 69.284 68.868 0.069 0.000 1.042 149 T HN 0.846 nan 8.240 nan 0.000 0.572 150 I N 1.010 121.559 120.570 -0.034 0.000 2.194 150 I HA -0.107 4.063 4.170 -0.000 0.000 0.246 150 I C 1.823 177.951 176.117 0.020 0.000 1.093 150 I CA 1.220 62.519 61.300 -0.001 0.000 1.355 150 I CB -0.236 37.760 38.000 -0.007 0.000 1.046 150 I HN 0.378 nan 8.210 nan 0.000 0.413 151 L N 0.101 121.324 121.223 0.000 0.000 2.162 151 L HA -0.079 4.260 4.340 -0.000 0.000 0.205 151 L C 2.052 178.978 176.870 0.093 0.000 1.086 151 L CA 1.656 56.527 54.840 0.051 0.000 0.778 151 L CB -1.026 41.066 42.059 0.055 0.000 0.928 151 L HN 0.279 nan 8.230 nan 0.000 0.446 152 D N -0.645 119.823 120.400 0.113 0.000 2.104 152 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 152 D C 2.027 178.409 176.300 0.136 0.000 0.994 152 D CA 1.726 55.807 54.000 0.134 0.000 0.830 152 D CB 0.016 40.908 40.800 0.154 0.000 0.959 152 D HN 0.366 nan 8.370 nan 0.000 0.452 153 S N 0.929 116.702 115.700 0.122 0.000 2.370 153 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 153 S C 2.219 176.913 174.600 0.157 0.000 1.033 153 S CA 1.148 59.442 58.200 0.157 0.000 1.011 153 S CB -0.218 63.048 63.200 0.110 0.000 0.852 153 S HN 0.372 nan 8.310 nan 0.000 0.457 154 A N 1.731 124.618 122.820 0.111 0.000 1.933 154 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 154 A C 2.155 179.805 177.584 0.109 0.000 1.175 154 A CA 1.398 53.490 52.037 0.092 0.000 0.628 154 A CB -0.462 18.583 19.000 0.075 0.000 0.814 154 A HN 0.408 nan 8.150 nan 0.000 0.444 155 R N -1.976 118.603 120.500 0.130 0.000 2.073 155 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 155 R C 2.003 178.423 176.300 0.199 0.000 1.134 155 R CA 1.589 57.770 56.100 0.136 0.000 0.952 155 R CB -0.506 29.867 30.300 0.121 0.000 0.850 155 R HN 0.542 nan 8.270 nan 0.000 0.433 156 F N 1.818 121.789 119.950 0.034 0.000 2.095 156 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 156 F C 2.090 177.905 175.800 0.024 0.000 1.104 156 F CA 1.555 59.566 58.000 0.019 0.000 1.232 156 F CB -0.261 38.726 39.000 -0.022 0.000 0.987 156 F HN -0.155 nan 8.300 nan 0.000 0.475 157 R N -0.140 120.368 120.500 0.013 0.000 2.081 157 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 157 R C 2.324 178.615 176.300 -0.014 0.000 1.131 157 R CA 1.418 57.472 56.100 -0.077 0.000 0.960 157 R CB -0.858 29.429 30.300 -0.022 0.000 0.856 157 R HN 0.328 nan 8.270 nan 0.000 0.436 158 L N 1.223 122.470 121.223 0.041 0.000 2.012 158 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 158 L C 1.951 178.857 176.870 0.060 0.000 1.073 158 L CA 1.876 56.746 54.840 0.051 0.000 0.748 158 L CB -0.606 41.489 42.059 0.061 0.000 0.891 158 L HN 0.268 nan 8.230 nan 0.000 0.431 159 L N -0.533 120.740 121.223 0.084 0.000 2.056 159 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 159 L C 2.685 179.617 176.870 0.102 0.000 1.078 159 L CA 0.933 55.835 54.840 0.104 0.000 0.749 159 L CB -0.426 41.730 42.059 0.161 0.000 0.901 159 L HN 0.266 nan 8.230 nan 0.000 0.433 160 L N -0.543 120.717 121.223 0.062 0.000 2.083 160 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 160 L C 2.858 179.845 176.870 0.194 0.000 1.083 160 L CA 1.453 56.373 54.840 0.132 0.000 0.752 160 L CB -0.637 41.388 42.059 -0.057 0.000 0.899 160 L HN 0.402 nan 8.230 nan 0.000 0.433 161 S N -0.692 115.065 115.700 0.095 0.000 2.399 161 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 161 S C 1.706 176.365 174.600 0.098 0.000 1.022 161 S CA 1.131 59.388 58.200 0.096 0.000 0.983 161 S CB -0.243 62.987 63.200 0.050 0.000 0.803 161 S HN 0.495 nan 8.310 nan 0.000 0.480 162 E N 1.504 121.749 120.200 0.075 0.000 2.076 162 E HA 0.107 4.457 4.350 -0.000 0.000 0.190 162 E C 2.449 179.055 176.600 0.010 0.000 0.979 162 E CA 0.844 57.270 56.400 0.043 0.000 0.807 162 E CB -0.375 29.348 29.700 0.037 0.000 0.761 162 E HN 0.694 nan 8.360 nan 0.000 0.454 163 A N 0.305 123.122 122.820 -0.005 0.000 2.019 163 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 163 A C 1.443 178.780 177.584 -0.413 0.000 1.164 163 A CA 1.113 53.033 52.037 -0.195 0.000 0.644 163 A CB -0.318 18.549 19.000 -0.221 0.000 0.805 163 A HN 0.202 nan 8.150 nan 0.000 0.449 164 F N -1.298 118.664 119.950 0.021 0.000 2.682 164 F HA 0.221 4.748 4.527 -0.000 0.000 0.308 164 F C 0.345 176.151 175.800 0.010 0.000 1.093 164 F CA -0.113 57.897 58.000 0.015 0.000 1.244 164 F CB 0.458 39.466 39.000 0.013 0.000 1.052 164 F HN 0.156 nan 8.300 nan 0.000 0.573 165 D N 1.797 122.271 120.400 0.124 0.000 2.746 165 D HA -0.150 4.490 4.640 -0.000 0.000 0.241 165 D C -0.708 175.642 176.300 0.083 0.000 1.140 165 D CA 0.861 54.908 54.000 0.078 0.000 0.707 165 D CB -0.786 40.045 40.800 0.051 0.000 1.034 165 D HN 0.208 nan 8.370 nan 0.000 0.423 166 V N -3.334 116.632 119.914 0.086 0.000 3.159 166 V HA 0.940 5.060 4.120 -0.000 0.000 0.308 166 V C 0.396 176.514 176.094 0.041 0.000 1.190 166 V CA -0.708 61.627 62.300 0.058 0.000 1.037 166 V CB 1.623 33.478 31.823 0.053 0.000 1.060 166 V HN 0.536 nan 8.190 nan 0.000 0.437 167 A N 2.031 124.866 122.820 0.026 0.000 2.584 167 A HA 0.366 4.686 4.320 -0.000 0.000 0.239 167 A C -1.240 176.353 177.584 0.015 0.000 1.043 167 A CA 0.272 52.320 52.037 0.018 0.000 0.756 167 A CB -0.650 18.357 19.000 0.010 0.000 0.963 167 A HN 0.873 nan 8.150 nan 0.000 0.511 168 P HA -0.152 nan 4.420 nan 0.000 0.218 168 P C 1.315 178.616 177.300 0.002 0.000 1.148 168 P CA 1.086 64.193 63.100 0.011 0.000 0.822 168 P CB 0.089 31.799 31.700 0.017 0.000 0.784 169 R N -0.963 119.539 120.500 0.004 0.000 2.285 169 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 169 R C 1.569 177.866 176.300 -0.006 0.000 1.068 169 R CA 0.828 56.929 56.100 0.001 0.000 1.004 169 R CB -0.799 29.503 30.300 0.003 0.000 0.873 169 R HN 0.206 nan 8.270 nan 0.000 0.467 170 S N 0.189 115.884 115.700 -0.008 0.000 2.556 170 S HA 0.103 4.573 4.470 -0.000 0.000 0.216 170 S C 0.501 175.081 174.600 -0.033 0.000 0.970 170 S CA -0.156 58.034 58.200 -0.016 0.000 0.912 170 S CB 0.633 63.826 63.200 -0.010 0.000 0.790 170 S HN -0.089 nan 8.310 nan 0.000 0.504 171 V N 3.006 122.898 119.914 -0.037 0.000 2.385 171 V HA 0.300 4.420 4.120 -0.000 0.000 0.269 171 V C -0.367 175.689 176.094 -0.064 0.000 1.043 171 V CA -0.794 61.465 62.300 -0.068 0.000 0.906 171 V CB 1.234 33.011 31.823 -0.077 0.000 0.995 171 V HN 0.107 nan 8.190 nan 0.000 0.467 172 D N 4.320 124.680 120.400 -0.067 0.000 2.373 172 D HA 0.682 5.322 4.640 -0.000 0.000 0.227 172 D C -0.235 176.031 176.300 -0.057 0.000 1.091 172 D CA 0.195 54.169 54.000 -0.043 0.000 0.840 172 D CB 1.410 42.196 40.800 -0.024 0.000 1.060 172 D HN 0.793 nan 8.370 nan 0.000 0.502 173 A N 3.604 126.394 122.820 -0.050 0.000 2.604 173 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 173 A C -1.220 176.432 177.584 0.114 0.000 1.067 173 A CA -0.767 51.242 52.037 -0.048 0.000 0.683 173 A CB 1.529 20.290 19.000 -0.398 0.000 1.281 173 A HN 0.474 nan 8.150 nan 0.000 0.407 174 Q N 0.952 120.901 119.800 0.248 0.000 2.379 174 Q HA 0.581 4.921 4.340 -0.000 0.000 0.278 174 Q C -1.357 174.716 176.000 0.120 0.000 1.068 174 Q CA -0.804 55.107 55.803 0.179 0.000 0.816 174 Q CB 2.617 31.407 28.738 0.087 0.000 1.387 174 Q HN 0.605 nan 8.270 nan 0.000 0.413 175 I N 3.642 124.242 120.570 0.051 0.000 2.404 175 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 175 I C 0.054 176.179 176.117 0.014 0.000 0.992 175 I CA -0.553 60.718 61.300 -0.047 0.000 1.149 175 I CB 1.133 39.122 38.000 -0.018 0.000 1.315 175 I HN 0.662 nan 8.210 nan 0.000 0.446 176 I N 1.743 122.322 120.570 0.015 0.000 3.294 176 I HA 1.023 5.193 4.170 -0.000 0.000 0.311 176 I C 0.342 176.526 176.117 0.112 0.000 1.111 176 I CA -0.681 60.666 61.300 0.079 0.000 0.976 176 I CB 2.168 40.207 38.000 0.064 0.000 1.260 176 I HN 0.687 nan 8.210 nan 0.000 0.474 177 G N 1.633 110.516 108.800 0.137 0.000 2.582 177 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.222 177 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.222 177 G C -0.594 174.272 174.900 -0.057 0.000 1.311 177 G CA 0.021 45.071 45.100 -0.083 0.000 0.915 177 G HN 1.190 nan 8.290 nan 0.000 0.528 178 E N -0.076 120.063 120.200 -0.101 0.000 2.502 178 E HA 0.092 4.442 4.350 -0.000 0.000 0.261 178 E C 0.206 176.835 176.600 0.048 0.000 0.974 178 E CA 0.000 56.377 56.400 -0.039 0.000 0.936 178 E CB 0.177 29.830 29.700 -0.077 0.000 0.926 178 E HN 0.705 nan 8.360 nan 0.000 0.459 179 H N 3.749 122.805 119.070 -0.024 0.000 3.205 179 H HA 0.372 4.928 4.556 -0.000 0.000 0.262 179 H C 0.008 175.326 175.328 -0.016 0.000 1.333 179 H CA 1.160 57.203 56.048 -0.008 0.000 1.499 179 H CB -0.240 29.522 29.762 0.000 0.000 1.609 179 H HN 0.670 nan 8.280 nan 0.000 0.498 180 G N 3.288 111.978 108.800 -0.183 0.000 2.368 180 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.269 180 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.269 180 G C -0.025 174.820 174.900 -0.092 0.000 1.291 180 G CA -0.140 44.853 45.100 -0.178 0.000 0.903 180 G HN 0.354 nan 8.290 nan 0.000 0.483 181 D N 0.396 120.753 120.400 -0.071 0.000 2.221 181 D HA -0.044 4.595 4.640 -0.000 0.000 0.204 181 D C 2.451 178.766 176.300 0.024 0.000 0.982 181 D CA 2.161 56.140 54.000 -0.034 0.000 0.857 181 D CB -0.160 40.621 40.800 -0.031 0.000 0.934 181 D HN 0.590 nan 8.370 nan 0.000 0.475 182 T N -1.683 112.882 114.554 0.019 0.000 3.145 182 T HA 0.071 4.421 4.350 -0.000 0.000 0.255 182 T C 0.635 175.368 174.700 0.055 0.000 1.039 182 T CA -0.556 61.579 62.100 0.059 0.000 0.928 182 T CB -0.228 68.651 68.868 0.018 0.000 1.029 182 T HN 0.263 nan 8.240 nan 0.000 0.554 183 E N 2.089 122.335 120.200 0.076 0.000 2.425 183 E HA 0.399 4.749 4.350 -0.000 0.000 0.258 183 E C -0.235 176.447 176.600 0.137 0.000 1.151 183 E CA -0.842 55.617 56.400 0.097 0.000 0.958 183 E CB 0.439 30.210 29.700 0.119 0.000 0.968 183 E HN 0.592 nan 8.360 nan 0.000 0.451 184 L N -2.425 118.801 121.223 0.005 0.000 2.434 184 L HA 0.648 4.988 4.340 -0.000 0.000 0.260 184 L C -2.876 173.763 176.870 -0.384 0.000 0.983 184 L CA -2.789 51.896 54.840 -0.258 0.000 0.820 184 L CB 2.272 44.247 42.059 -0.140 0.000 1.361 184 L HN 0.368 nan 8.230 nan 0.000 0.410 185 P HA 0.188 nan 4.420 nan 0.000 0.284 185 P C -0.521 176.509 177.300 -0.451 0.000 1.253 185 P CA -0.323 62.262 63.100 -0.859 0.000 0.800 185 P CB 1.890 32.734 31.700 -1.428 0.000 0.961 186 V N 3.891 123.655 119.914 -0.250 0.000 2.154 186 V HA 0.103 4.223 4.120 -0.000 0.000 0.265 186 V C 0.977 177.119 176.094 0.080 0.000 1.293 186 V CA -0.130 62.163 62.300 -0.012 0.000 1.205 186 V CB -1.091 30.786 31.823 0.091 0.000 1.306 186 V HN 0.646 nan 8.190 nan 0.000 0.479 187 W N 1.411 122.765 121.300 0.090 0.000 2.421 187 W HA -0.163 4.496 4.660 -0.000 0.000 0.270 187 W C 2.533 179.049 176.519 -0.005 0.000 1.233 187 W CA 0.946 58.352 57.345 0.101 0.000 1.226 187 W CB -0.026 29.474 29.460 0.066 0.000 1.121 187 W HN 0.638 nan 8.180 nan 0.000 0.579 188 S N -1.432 114.330 115.700 0.104 0.000 2.474 188 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 188 S C 0.913 175.288 174.600 -0.375 0.000 0.997 188 S CA 1.406 59.499 58.200 -0.179 0.000 0.949 188 S CB -0.581 62.400 63.200 -0.365 0.000 0.766 188 S HN 0.476 nan 8.310 nan 0.000 0.517 189 H N 0.355 119.492 119.070 0.111 0.000 3.255 189 H HA 0.565 5.121 4.556 -0.000 0.000 0.256 189 H C 0.859 176.219 175.328 0.054 0.000 1.049 189 H CA 0.047 56.134 56.048 0.065 0.000 1.202 189 H CB 0.364 30.151 29.762 0.041 0.000 1.497 189 H HN 0.473 nan 8.280 nan 0.000 0.503 190 A N 2.721 125.640 122.820 0.166 0.000 2.522 190 A HA 0.203 4.523 4.320 -0.000 0.000 0.256 190 A C 0.224 177.821 177.584 0.022 0.000 1.086 190 A CA 0.140 52.215 52.037 0.064 0.000 0.763 190 A CB -0.347 18.666 19.000 0.021 0.000 1.024 190 A HN 0.674 nan 8.150 nan 0.000 0.502 191 N N 1.452 120.123 118.700 -0.048 0.000 2.710 191 N HA 0.408 5.148 4.740 -0.000 0.000 0.257 191 N C -1.765 173.668 175.510 -0.128 0.000 1.327 191 N CA -0.683 52.314 53.050 -0.088 0.000 0.861 191 N CB 1.213 39.680 38.487 -0.035 0.000 1.532 191 N HN 0.336 nan 8.380 nan 0.000 0.499 192 I N 1.183 121.651 120.570 -0.170 0.000 2.390 192 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 192 I C 0.785 176.848 176.117 -0.090 0.000 1.016 192 I CA -0.388 60.830 61.300 -0.137 0.000 1.151 192 I CB 1.292 39.183 38.000 -0.183 0.000 1.293 192 I HN 0.909 nan 8.210 nan 0.000 0.458 193 A N 4.768 127.554 122.820 -0.056 0.000 2.799 193 A HA -0.142 4.178 4.320 -0.000 0.000 0.287 193 A C 1.485 179.049 177.584 -0.034 0.000 1.484 193 A CA 1.115 53.130 52.037 -0.037 0.000 0.813 193 A CB -1.839 17.143 19.000 -0.030 0.000 1.009 193 A HN 1.716 nan 8.150 nan 0.000 0.545 194 G N -3.010 105.767 108.800 -0.038 0.000 2.195 194 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.224 194 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.224 194 G C -0.056 174.820 174.900 -0.041 0.000 0.990 194 G CA 0.455 45.538 45.100 -0.027 0.000 0.639 194 G HN 1.229 nan 8.290 nan 0.000 0.514 195 Q N 1.472 121.227 119.800 -0.074 0.000 2.286 195 Q HA 0.278 4.618 4.340 -0.000 0.000 0.267 195 Q C -2.325 173.607 176.000 -0.113 0.000 1.028 195 Q CA -1.028 54.716 55.803 -0.099 0.000 0.901 195 Q CB 1.427 30.070 28.738 -0.158 0.000 1.183 195 Q HN 0.350 nan 8.270 nan 0.000 0.392 196 P HA 0.084 nan 4.420 nan 0.000 0.273 196 P C 0.525 177.805 177.300 -0.033 0.000 1.428 196 P CA 0.029 63.111 63.100 -0.030 0.000 0.995 196 P CB 0.270 31.965 31.700 -0.008 0.000 1.286 197 L N 2.533 123.731 121.223 -0.042 0.000 2.046 197 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 197 L C 2.575 179.541 176.870 0.159 0.000 1.077 197 L CA 1.703 56.520 54.840 -0.038 0.000 0.747 197 L CB -0.743 41.285 42.059 -0.050 0.000 0.896 197 L HN 0.319 nan 8.230 nan 0.000 0.432 198 K N 0.006 120.475 120.400 0.116 0.000 2.057 198 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 198 K C 2.054 178.595 176.600 -0.099 0.000 1.049 198 K CA 1.840 58.023 56.287 -0.173 0.000 0.931 198 K CB -0.032 32.283 32.500 -0.308 0.000 0.714 198 K HN 0.191 nan 8.250 nan 0.000 0.440 199 T N 1.909 116.445 114.554 -0.030 0.000 2.684 199 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 199 T C 1.780 176.490 174.700 0.017 0.000 1.036 199 T CA 1.458 63.547 62.100 -0.019 0.000 1.148 199 T CB -0.151 68.712 68.868 -0.008 0.000 0.863 199 T HN 0.165 nan 8.240 nan 0.000 0.436 200 L N 0.241 121.509 121.223 0.074 0.000 2.056 200 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 200 L C 2.468 179.424 176.870 0.142 0.000 1.078 200 L CA 0.992 55.917 54.840 0.143 0.000 0.749 200 L CB -0.579 41.639 42.059 0.264 0.000 0.901 200 L HN 0.239 nan 8.230 nan 0.000 0.433 201 L N -0.541 120.778 121.223 0.160 0.000 2.131 201 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 201 L C 2.510 179.367 176.870 -0.022 0.000 1.092 201 L CA 1.100 55.970 54.840 0.050 0.000 0.759 201 L CB -0.440 41.633 42.059 0.024 0.000 0.903 201 L HN 0.299 nan 8.230 nan 0.000 0.435 202 E N -0.193 119.982 120.200 -0.041 0.000 2.347 202 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 202 E C 1.977 178.558 176.600 -0.031 0.000 1.008 202 E CA 0.677 57.044 56.400 -0.057 0.000 0.852 202 E CB 0.017 29.673 29.700 -0.074 0.000 0.783 202 E HN 0.640 nan 8.360 nan 0.000 0.505 203 Q N 0.340 120.133 119.800 -0.011 0.000 2.378 203 Q HA 0.008 4.348 4.340 -0.000 0.000 0.205 203 Q C 0.526 176.521 176.000 -0.009 0.000 0.954 203 Q CA 0.387 56.188 55.803 -0.005 0.000 0.901 203 Q CB 0.160 28.904 28.738 0.011 0.000 0.981 203 Q HN 0.048 nan 8.270 nan 0.000 0.483 204 R N 1.690 122.180 120.500 -0.015 0.000 2.615 204 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 204 R C -2.300 173.986 176.300 -0.024 0.000 1.081 204 R CA -1.716 54.370 56.100 -0.023 0.000 1.154 204 R CB -0.114 30.161 30.300 -0.041 0.000 1.063 204 R HN -0.032 nan 8.270 nan 0.000 0.519 205 P HA -0.049 nan 4.420 nan 0.000 0.271 205 P C -0.753 176.535 177.300 -0.020 0.000 1.220 205 P CA 0.276 63.365 63.100 -0.019 0.000 0.768 205 P CB 0.707 32.397 31.700 -0.016 0.000 0.848 206 E N 1.635 121.824 120.200 -0.018 0.000 2.586 206 E HA -0.189 4.161 4.350 -0.000 0.000 0.259 206 E C 1.355 177.943 176.600 -0.021 0.000 1.107 206 E CA 1.199 57.589 56.400 -0.017 0.000 0.754 206 E CB -2.186 27.507 29.700 -0.011 0.000 1.335 206 E HN 0.809 nan 8.360 nan 0.000 0.411 207 G N 0.589 109.371 108.800 -0.029 0.000 2.432 207 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 207 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 207 G C 1.510 176.380 174.900 -0.050 0.000 1.135 207 G CA 0.996 46.072 45.100 -0.040 0.000 0.767 207 G HN 0.297 nan 8.290 nan 0.000 0.550 208 K N 0.489 120.859 120.400 -0.049 0.000 2.097 208 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 208 K C 2.917 179.503 176.600 -0.024 0.000 1.049 208 K CA 0.915 57.168 56.287 -0.056 0.000 0.933 208 K CB -0.173 32.298 32.500 -0.047 0.000 0.717 208 K HN 0.275 nan 8.250 nan 0.000 0.442 209 A N 1.571 124.386 122.820 -0.008 0.000 1.933 209 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 209 A C 2.025 179.629 177.584 0.032 0.000 1.175 209 A CA 1.268 53.314 52.037 0.014 0.000 0.628 209 A CB -0.349 18.657 19.000 0.009 0.000 0.814 209 A HN 0.313 nan 8.150 nan 0.000 0.444 210 Q N -0.485 119.327 119.800 0.019 0.000 2.046 210 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 210 Q C 2.051 178.109 176.000 0.097 0.000 0.975 210 Q CA 1.443 57.271 55.803 0.041 0.000 0.836 210 Q CB -0.366 28.375 28.738 0.005 0.000 0.896 210 Q HN 0.716 nan 8.270 nan 0.000 0.428 211 I N 1.133 121.729 120.570 0.043 0.000 2.151 211 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 211 I C 2.573 178.841 176.117 0.253 0.000 1.080 211 I CA 1.539 62.869 61.300 0.050 0.000 1.339 211 I CB -0.300 37.541 38.000 -0.265 0.000 1.039 211 I HN 0.316 nan 8.210 nan 0.000 0.409 212 E N 0.382 120.678 120.200 0.161 0.000 2.051 212 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 212 E C 2.237 178.980 176.600 0.237 0.000 0.991 212 E CA 1.089 57.619 56.400 0.216 0.000 0.799 212 E CB 0.095 29.870 29.700 0.125 0.000 0.748 212 E HN 0.389 nan 8.360 nan 0.000 0.449 213 Q N 0.314 120.216 119.800 0.170 0.000 2.167 213 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 213 Q C 2.319 178.428 176.000 0.183 0.000 0.970 213 Q CA 0.940 56.825 55.803 0.137 0.000 0.855 213 Q CB -0.184 28.609 28.738 0.092 0.000 0.911 213 Q HN 0.474 nan 8.270 nan 0.000 0.438 214 I N -0.059 120.680 120.570 0.282 0.000 2.208 214 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 214 I C 2.115 178.461 176.117 0.383 0.000 1.097 214 I CA 1.144 62.661 61.300 0.361 0.000 1.363 214 I CB -0.321 37.995 38.000 0.526 0.000 1.051 214 I HN 0.072 nan 8.210 nan 0.000 0.413 215 F N 1.080 121.207 119.950 0.297 0.000 2.163 215 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 215 F C 2.301 178.139 175.800 0.064 0.000 1.094 215 F CA 1.269 59.345 58.000 0.126 0.000 1.290 215 F CB -0.515 38.561 39.000 0.128 0.000 1.017 215 F HN -0.238 nan 8.300 nan 0.000 0.483 216 V N 0.594 120.427 119.914 -0.135 0.000 2.332 216 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 216 V C 2.333 178.305 176.094 -0.204 0.000 1.055 216 V CA 2.333 64.487 62.300 -0.242 0.000 1.038 216 V CB -0.784 31.009 31.823 -0.050 0.000 0.651 216 V HN 0.408 nan 8.190 nan 0.000 0.450 217 Q N -0.857 118.902 119.800 -0.069 0.000 2.224 217 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 217 Q C 2.314 178.288 176.000 -0.044 0.000 0.970 217 Q CA 1.787 57.577 55.803 -0.023 0.000 0.865 217 Q CB -0.226 28.538 28.738 0.043 0.000 0.922 217 Q HN 0.645 nan 8.270 nan 0.000 0.445 218 T N 0.590 115.097 114.554 -0.079 0.000 2.701 218 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 218 T C 1.717 176.306 174.700 -0.185 0.000 1.040 218 T CA 1.087 63.142 62.100 -0.074 0.000 1.147 218 T CB -0.159 68.695 68.868 -0.024 0.000 0.865 218 T HN 0.255 nan 8.240 nan 0.000 0.426 219 R N 0.950 121.178 120.500 -0.453 0.000 2.091 219 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 219 R C 0.697 176.861 176.300 -0.226 0.000 1.136 219 R CA 1.683 57.525 56.100 -0.430 0.000 0.959 219 R CB -0.103 29.744 30.300 -0.755 0.000 0.856 219 R HN 0.244 nan 8.270 nan 0.000 0.437 220 D N -0.388 119.904 120.400 -0.180 0.000 2.388 220 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 220 D C 1.008 177.324 176.300 0.027 0.000 1.133 220 D CA 0.370 54.328 54.000 -0.070 0.000 0.831 220 D CB 0.871 41.625 40.800 -0.077 0.000 0.962 220 D HN 0.292 nan 8.370 nan 0.000 0.502 221 A N 1.122 123.940 122.820 -0.004 0.000 1.883 221 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 221 A C 2.291 179.895 177.584 0.034 0.000 1.186 221 A CA 2.074 54.126 52.037 0.024 0.000 0.624 221 A CB -0.515 18.499 19.000 0.024 0.000 0.822 221 A HN 0.274 nan 8.150 nan 0.000 0.444 222 A N -1.591 121.250 122.820 0.035 0.000 1.877 222 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 222 A C 2.140 179.744 177.584 0.035 0.000 1.186 222 A CA 1.705 53.759 52.037 0.029 0.000 0.620 222 A CB -0.922 18.095 19.000 0.027 0.000 0.822 222 A HN 0.772 nan 8.150 nan 0.000 0.443 223 Y N 1.381 121.656 120.300 -0.042 0.000 2.081 223 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 223 Y C 1.943 177.826 175.900 -0.029 0.000 1.163 223 Y CA 2.340 60.419 58.100 -0.036 0.000 1.135 223 Y CB -0.278 38.155 38.460 -0.045 0.000 0.970 223 Y HN 0.371 nan 8.280 nan 0.000 0.498 224 D N 0.245 120.667 120.400 0.036 0.000 2.123 224 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 224 D C 2.302 178.536 176.300 -0.110 0.000 0.992 224 D CA 1.999 55.972 54.000 -0.046 0.000 0.833 224 D CB -0.384 40.447 40.800 0.051 0.000 0.954 224 D HN 0.495 nan 8.370 nan 0.000 0.455 225 I N 0.449 120.972 120.570 -0.078 0.000 2.315 225 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 225 I C 2.355 178.402 176.117 -0.116 0.000 1.117 225 I CA 0.536 61.784 61.300 -0.088 0.000 1.404 225 I CB -0.045 37.906 38.000 -0.082 0.000 1.071 225 I HN -0.061 nan 8.210 nan 0.000 0.419 226 I N 0.184 120.671 120.570 -0.138 0.000 2.252 226 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 226 I C 2.607 178.618 176.117 -0.177 0.000 1.102 226 I CA 1.047 62.267 61.300 -0.135 0.000 1.385 226 I CB -0.350 37.577 38.000 -0.122 0.000 1.064 226 I HN 0.264 nan 8.210 nan 0.000 0.414 227 Q N 0.538 120.160 119.800 -0.298 0.000 2.135 227 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 227 Q C 2.389 178.303 176.000 -0.144 0.000 0.981 227 Q CA 2.005 57.644 55.803 -0.272 0.000 0.856 227 Q CB -0.554 27.942 28.738 -0.403 0.000 0.902 227 Q HN 0.602 nan 8.270 nan 0.000 0.425 228 A N 1.398 124.148 122.820 -0.117 0.000 1.874 228 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 228 A C 1.801 179.358 177.584 -0.046 0.000 1.189 228 A CA 1.862 53.859 52.037 -0.067 0.000 0.615 228 A CB -0.057 18.912 19.000 -0.053 0.000 0.830 228 A HN 0.414 nan 8.150 nan 0.000 0.443 229 K N -3.627 116.744 120.400 -0.049 0.000 2.517 229 K HA 0.446 4.766 4.320 -0.000 0.000 0.210 229 K C 0.823 177.421 176.600 -0.003 0.000 1.166 229 K CA 0.687 56.962 56.287 -0.019 0.000 1.030 229 K CB 0.370 32.861 32.500 -0.015 0.000 0.974 229 K HN 0.883 nan 8.250 nan 0.000 0.585 230 G N 0.308 109.091 108.800 -0.027 0.000 2.217 230 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.246 230 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.246 230 G C 0.160 175.068 174.900 0.013 0.000 0.990 230 G CA -0.072 45.020 45.100 -0.013 0.000 0.627 230 G HN 0.888 nan 8.290 nan 0.000 0.522 231 A N -1.657 121.185 122.820 0.036 0.000 2.608 231 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 231 A C -0.500 177.082 177.584 -0.003 0.000 1.066 231 A CA 0.773 52.863 52.037 0.088 0.000 0.676 231 A CB 1.291 20.416 19.000 0.209 0.000 1.277 231 A HN 1.613 nan 8.150 nan 0.000 0.413 232 T N -0.249 114.305 114.554 -0.001 0.000 2.863 232 T HA 0.686 5.036 4.350 -0.000 0.000 0.285 232 T C -0.248 174.421 174.700 -0.052 0.000 1.009 232 T CA 0.384 62.373 62.100 -0.185 0.000 0.989 232 T CB 0.750 69.572 68.868 -0.077 0.000 1.004 232 T HN 1.470 nan 8.240 nan 0.000 0.455 233 Y N 1.815 122.053 120.300 -0.103 0.000 2.493 233 Y HA 0.297 4.847 4.550 -0.000 0.000 0.295 233 Y C 1.129 177.030 175.900 0.002 0.000 0.999 233 Y CA -0.536 57.512 58.100 -0.087 0.000 1.010 233 Y CB -0.248 38.112 38.460 -0.167 0.000 1.402 233 Y HN 0.507 nan 8.280 nan 0.000 0.586 234 Y N 2.275 122.596 120.300 0.035 0.000 2.200 234 Y HA 0.132 4.682 4.550 -0.000 0.000 0.290 234 Y C 2.611 178.565 175.900 0.091 0.000 1.137 234 Y CA 1.395 59.564 58.100 0.114 0.000 1.163 234 Y CB -0.957 37.526 38.460 0.039 0.000 0.988 234 Y HN 0.333 nan 8.280 nan 0.000 0.518 235 G N -0.364 108.554 108.800 0.196 0.000 2.421 235 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 235 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 235 G C 1.851 176.831 174.900 0.134 0.000 1.171 235 G CA 1.498 46.681 45.100 0.139 0.000 0.775 235 G HN 0.273 nan 8.290 nan 0.000 0.543 236 V N 1.714 121.706 119.914 0.130 0.000 2.295 236 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 236 V C 3.362 179.541 176.094 0.141 0.000 1.049 236 V CA 2.096 64.463 62.300 0.111 0.000 1.024 236 V CB -1.060 30.830 31.823 0.112 0.000 0.648 236 V HN 0.484 nan 8.190 nan 0.000 0.447 237 A N -0.545 122.405 122.820 0.218 0.000 1.917 237 A HA -0.319 4.000 4.320 -0.000 0.000 0.219 237 A C 2.190 179.946 177.584 0.286 0.000 1.182 237 A CA 2.654 54.871 52.037 0.301 0.000 0.633 237 A CB -0.586 18.637 19.000 0.371 0.000 0.819 237 A HN 0.486 nan 8.150 nan 0.000 0.448 238 M N 0.087 119.818 119.600 0.219 0.000 2.175 238 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 238 M C 1.933 178.319 176.300 0.143 0.000 1.063 238 M CA 1.699 57.099 55.300 0.166 0.000 1.119 238 M CB -0.662 32.014 32.600 0.127 0.000 1.377 238 M HN 0.342 nan 8.290 nan 0.000 0.415 239 G N -0.321 108.551 108.800 0.120 0.000 2.408 239 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 239 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 239 G C 1.454 176.407 174.900 0.089 0.000 1.150 239 G CA 0.811 45.961 45.100 0.083 0.000 0.776 239 G HN 0.478 nan 8.290 nan 0.000 0.542 240 L N 0.588 121.867 121.223 0.095 0.000 2.093 240 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 240 L C 3.355 180.377 176.870 0.253 0.000 1.085 240 L CA 0.862 55.723 54.840 0.036 0.000 0.755 240 L CB -0.328 41.577 42.059 -0.257 0.000 0.904 240 L HN 0.297 nan 8.230 nan 0.000 0.435 241 A N 0.261 123.306 122.820 0.374 0.000 1.930 241 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 241 A C 2.346 180.051 177.584 0.201 0.000 1.175 241 A CA 1.686 53.925 52.037 0.336 0.000 0.627 241 A CB -0.434 18.689 19.000 0.205 0.000 0.815 241 A HN 0.289 nan 8.150 nan 0.000 0.443 242 R N 0.336 120.925 120.500 0.147 0.000 2.081 242 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 242 R C 1.704 178.067 176.300 0.105 0.000 1.131 242 R CA 1.881 58.044 56.100 0.105 0.000 0.960 242 R CB -0.754 29.593 30.300 0.079 0.000 0.856 242 R HN 0.548 nan 8.270 nan 0.000 0.436 243 I N -0.200 120.435 120.570 0.107 0.000 2.226 243 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 243 I C 1.855 178.048 176.117 0.127 0.000 1.100 243 I CA 1.780 63.135 61.300 0.092 0.000 1.374 243 I CB -0.470 37.572 38.000 0.071 0.000 1.057 243 I HN 0.216 nan 8.210 nan 0.000 0.413 244 T N -0.007 114.669 114.554 0.204 0.000 2.759 244 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 244 T C 1.809 176.695 174.700 0.310 0.000 1.042 244 T CA 1.617 63.903 62.100 0.311 0.000 1.140 244 T CB -0.280 68.834 68.868 0.410 0.000 0.864 244 T HN 0.471 nan 8.240 nan 0.000 0.455 245 E N 1.082 121.407 120.200 0.208 0.000 2.077 245 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 245 E C 2.430 179.107 176.600 0.129 0.000 0.989 245 E CA 1.085 57.584 56.400 0.165 0.000 0.800 245 E CB -0.223 29.540 29.700 0.105 0.000 0.746 245 E HN 0.480 nan 8.360 nan 0.000 0.452 246 A N 1.017 123.891 122.820 0.089 0.000 1.972 246 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 246 A C 2.144 179.737 177.584 0.014 0.000 1.169 246 A CA 1.133 53.198 52.037 0.047 0.000 0.635 246 A CB -0.474 18.546 19.000 0.033 0.000 0.810 246 A HN 0.326 nan 8.150 nan 0.000 0.446 247 I N -2.114 118.448 120.570 -0.013 0.000 2.162 247 I HA -0.179 3.990 4.170 -0.000 0.000 0.238 247 I C 2.121 178.117 176.117 -0.203 0.000 1.076 247 I CA 1.305 62.504 61.300 -0.169 0.000 1.353 247 I CB -0.353 37.456 38.000 -0.319 0.000 1.063 247 I HN 0.288 nan 8.210 nan 0.000 0.408 248 F N 0.712 120.683 119.950 0.036 0.000 2.325 248 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 248 F C 2.078 177.888 175.800 0.016 0.000 1.090 248 F CA 0.897 58.913 58.000 0.027 0.000 1.392 248 F CB -0.216 38.802 39.000 0.030 0.000 1.053 248 F HN -0.075 nan 8.300 nan 0.000 0.521 249 R N 0.313 120.909 120.500 0.160 0.000 2.356 249 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 249 R C 0.062 176.388 176.300 0.044 0.000 0.929 249 R CA -0.098 56.056 56.100 0.090 0.000 1.084 249 R CB -1.428 28.917 30.300 0.075 0.000 1.105 249 R HN 0.149 nan 8.270 nan 0.000 0.515 250 N N 2.020 120.732 118.700 0.020 0.000 2.705 250 N HA -0.197 4.543 4.740 -0.000 0.000 0.255 250 N C 0.178 175.688 175.510 -0.000 0.000 1.008 250 N CA 0.716 53.763 53.050 -0.006 0.000 0.742 250 N CB -0.589 37.896 38.487 -0.004 0.000 0.906 250 N HN 0.408 nan 8.380 nan 0.000 0.541 251 E N 0.136 120.338 120.200 0.004 0.000 2.216 251 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 251 E C -0.081 176.519 176.600 -0.000 0.000 0.988 251 E CA 0.515 56.919 56.400 0.007 0.000 0.834 251 E CB 0.064 29.773 29.700 0.015 0.000 0.772 251 E HN 0.471 nan 8.360 nan 0.000 0.479 252 D N -0.095 120.302 120.400 -0.005 0.000 2.772 252 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 252 D C -0.709 175.588 176.300 -0.006 0.000 1.143 252 D CA 1.007 55.002 54.000 -0.008 0.000 0.700 252 D CB -1.339 39.455 40.800 -0.010 0.000 1.076 252 D HN 0.255 nan 8.370 nan 0.000 0.430 253 A N -0.176 122.644 122.820 -0.001 0.000 2.363 253 A HA 0.520 4.840 4.320 -0.000 0.000 0.270 253 A C 0.598 178.183 177.584 0.001 0.000 1.121 253 A CA -0.405 51.634 52.037 0.003 0.000 0.800 253 A CB 1.018 20.025 19.000 0.011 0.000 1.052 253 A HN 0.083 nan 8.150 nan 0.000 0.493 254 V N 4.183 124.096 119.914 -0.001 0.000 2.408 254 V HA 0.325 4.444 4.120 -0.000 0.000 0.267 254 V C 0.077 176.175 176.094 0.006 0.000 1.047 254 V CA 0.308 62.607 62.300 -0.002 0.000 0.937 254 V CB -0.044 31.773 31.823 -0.010 0.000 0.999 254 V HN 0.685 nan 8.190 nan 0.000 0.472 255 L N 4.034 125.263 121.223 0.011 0.000 2.388 255 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 255 L C 0.260 177.141 176.870 0.019 0.000 0.998 255 L CA -0.736 54.115 54.840 0.018 0.000 0.817 255 L CB 2.760 44.833 42.059 0.023 0.000 1.338 255 L HN 0.658 nan 8.230 nan 0.000 0.414 256 T N 0.266 114.835 114.554 0.024 0.000 2.782 256 T HA 0.512 4.861 4.350 -0.000 0.000 0.298 256 T C -0.181 174.532 174.700 0.022 0.000 0.944 256 T CA -0.582 61.533 62.100 0.024 0.000 1.001 256 T CB 0.240 69.127 68.868 0.032 0.000 0.932 256 T HN 0.425 nan 8.240 nan 0.000 0.524 257 V N 0.102 120.031 119.914 0.024 0.000 3.155 257 V HA 0.817 4.937 4.120 -0.000 0.000 0.313 257 V C 0.075 176.196 176.094 0.046 0.000 1.162 257 V CA -1.257 61.061 62.300 0.029 0.000 1.048 257 V CB 1.631 33.476 31.823 0.037 0.000 1.092 257 V HN 0.726 nan 8.190 nan 0.000 0.447 258 S N 0.969 116.715 115.700 0.077 0.000 2.439 258 S HA 0.765 5.235 4.470 -0.000 0.000 0.282 258 S C -0.100 174.617 174.600 0.196 0.000 1.170 258 S CA 0.292 58.577 58.200 0.142 0.000 1.054 258 S CB -0.396 62.907 63.200 0.172 0.000 0.956 258 S HN 1.750 nan 8.310 nan 0.000 0.490 259 A N 4.406 127.219 122.820 -0.012 0.000 2.413 259 A HA 0.720 5.040 4.320 -0.000 0.000 0.307 259 A C -0.859 176.215 177.584 -0.850 0.000 1.087 259 A CA -0.838 50.983 52.037 -0.359 0.000 0.750 259 A CB 1.039 19.926 19.000 -0.189 0.000 1.296 259 A HN 0.821 nan 8.150 nan 0.000 0.423 260 L N 1.770 122.151 121.223 -1.402 0.000 2.360 260 L HA 0.433 4.773 4.340 -0.000 0.000 0.276 260 L C -0.686 175.889 176.870 -0.491 0.000 1.121 260 L CA 0.288 54.449 54.840 -1.133 0.000 0.845 260 L CB -0.033 41.275 42.059 -1.253 0.000 1.143 260 L HN 0.537 nan 8.230 nan 0.000 0.452 261 L N 5.845 126.910 121.223 -0.263 0.000 2.289 261 L HA 0.415 4.755 4.340 -0.000 0.000 0.285 261 L C 0.167 176.988 176.870 -0.081 0.000 1.049 261 L CA -0.278 54.504 54.840 -0.096 0.000 0.804 261 L CB 0.895 42.977 42.059 0.038 0.000 1.195 261 L HN 0.644 nan 8.230 nan 0.000 0.428 262 E N 2.669 122.833 120.200 -0.060 0.000 3.896 262 E HA 0.319 4.669 4.350 -0.000 0.000 0.217 262 E C 0.657 177.254 176.600 -0.006 0.000 1.150 262 E CA 0.061 56.444 56.400 -0.028 0.000 1.338 262 E CB 1.122 30.797 29.700 -0.042 0.000 1.242 262 E HN 1.012 nan 8.360 nan 0.000 0.435 263 G N 1.413 110.222 108.800 0.014 0.000 2.352 263 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.204 263 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.204 263 G C 0.210 175.115 174.900 0.008 0.000 1.004 263 G CA -0.661 44.446 45.100 0.012 0.000 0.648 263 G HN 0.312 nan 8.290 nan 0.000 0.491 264 E N -0.219 119.985 120.200 0.008 0.000 2.398 264 E HA 0.501 4.851 4.350 -0.000 0.000 0.263 264 E C 0.512 177.163 176.600 0.086 0.000 1.046 264 E CA -0.042 56.333 56.400 -0.041 0.000 0.908 264 E CB -0.048 29.654 29.700 0.003 0.000 0.963 264 E HN 0.475 nan 8.360 nan 0.000 0.431 265 Y N 0.456 120.724 120.300 -0.052 0.000 4.324 265 Y HA -0.352 4.198 4.550 -0.000 0.000 0.224 265 Y C 0.164 176.090 175.900 0.044 0.000 1.113 265 Y CA 1.028 59.097 58.100 -0.051 0.000 1.887 265 Y CB -2.351 36.028 38.460 -0.135 0.000 1.602 265 Y HN 0.763 nan 8.280 nan 0.000 0.654 266 E N -1.636 118.625 120.200 0.102 0.000 2.586 266 E HA -0.254 4.095 4.350 -0.000 0.000 0.259 266 E C -0.128 176.542 176.600 0.118 0.000 1.107 266 E CA 0.978 57.431 56.400 0.089 0.000 0.754 266 E CB -0.623 29.124 29.700 0.077 0.000 1.335 266 E HN 0.549 nan 8.360 nan 0.000 0.411 267 E N 0.293 120.581 120.200 0.146 0.000 2.312 267 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 267 E C -0.257 176.392 176.600 0.083 0.000 0.894 267 E CA -0.456 56.018 56.400 0.124 0.000 0.773 267 E CB 1.846 31.652 29.700 0.176 0.000 1.241 267 E HN 0.143 nan 8.360 nan 0.000 0.432 268 E N 0.191 120.426 120.200 0.057 0.000 2.383 268 E HA 0.212 4.562 4.350 -0.000 0.000 0.275 268 E C -1.379 175.258 176.600 0.061 0.000 0.918 268 E CA -0.639 55.791 56.400 0.050 0.000 0.764 268 E CB 1.603 31.335 29.700 0.053 0.000 1.252 268 E HN 0.397 nan 8.360 nan 0.000 0.449 269 D N 0.744 121.201 120.400 0.094 0.000 2.699 269 D HA -0.159 4.481 4.640 -0.000 0.000 0.239 269 D C -1.727 174.670 176.300 0.162 0.000 1.136 269 D CA 0.808 54.932 54.000 0.207 0.000 0.668 269 D CB -0.548 40.365 40.800 0.189 0.000 1.060 269 D HN 0.155 nan 8.370 nan 0.000 0.429 270 V N 0.967 120.955 119.914 0.123 0.000 2.891 270 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 270 V C -1.263 174.905 176.094 0.124 0.000 1.171 270 V CA -0.912 61.429 62.300 0.069 0.000 0.943 270 V CB 1.569 33.367 31.823 -0.041 0.000 1.037 270 V HN 0.052 nan 8.190 nan 0.000 0.427 271 Y N 5.977 126.329 120.300 0.086 0.000 2.304 271 Y HA 0.757 5.307 4.550 -0.000 0.000 0.328 271 Y C 0.349 176.235 175.900 -0.023 0.000 1.123 271 Y CA 0.161 58.277 58.100 0.026 0.000 1.218 271 Y CB 1.563 40.055 38.460 0.054 0.000 1.207 271 Y HN 0.697 nan 8.280 nan 0.000 0.495 272 I N 0.683 121.297 120.570 0.072 0.000 3.021 272 I HA 0.499 4.669 4.170 -0.000 0.000 0.305 272 I C -0.457 175.689 176.117 0.049 0.000 1.434 272 I CA -0.936 60.377 61.300 0.023 0.000 0.969 272 I CB 1.951 39.891 38.000 -0.099 0.000 1.328 272 I HN 0.663 nan 8.210 nan 0.000 0.486 273 G N 4.050 112.880 108.800 0.049 0.000 2.354 273 G HA2 0.516 4.476 3.960 -0.000 0.000 0.266 273 G HA3 0.516 4.476 3.960 -0.000 0.000 0.266 273 G C -0.777 174.173 174.900 0.082 0.000 1.242 273 G CA 0.078 45.216 45.100 0.064 0.000 0.923 273 G HN 0.844 nan 8.290 nan 0.000 0.476 274 V N 0.212 120.147 119.914 0.035 0.000 3.120 274 V HA 0.732 4.852 4.120 -0.000 0.000 0.303 274 V C -2.679 173.420 176.094 0.009 0.000 1.238 274 V CA -2.686 59.603 62.300 -0.018 0.000 1.008 274 V CB 2.316 34.120 31.823 -0.032 0.000 1.064 274 V HN 0.589 nan 8.190 nan 0.000 0.434 275 P HA 0.486 nan 4.420 nan 0.000 0.268 275 P C -0.495 176.818 177.300 0.022 0.000 1.204 275 P CA 0.511 63.621 63.100 0.018 0.000 0.768 275 P CB 1.284 32.991 31.700 0.012 0.000 0.842 276 A N 3.136 125.961 122.820 0.009 0.000 2.574 276 A HA 0.474 4.793 4.320 -0.000 0.000 0.297 276 A C -0.913 176.669 177.584 -0.005 0.000 1.062 276 A CA -0.695 51.342 52.037 -0.000 0.000 0.686 276 A CB 1.355 20.352 19.000 -0.006 0.000 1.285 276 A HN 0.266 nan 8.150 nan 0.000 0.403 277 V N 3.519 123.425 119.914 -0.012 0.000 2.455 277 V HA 0.268 4.388 4.120 -0.000 0.000 0.273 277 V C -0.257 175.830 176.094 -0.011 0.000 1.045 277 V CA -0.081 62.211 62.300 -0.013 0.000 0.976 277 V CB 0.635 32.447 31.823 -0.018 0.000 0.993 277 V HN 0.591 nan 8.190 nan 0.000 0.475 278 I N 5.920 126.485 120.570 -0.007 0.000 2.404 278 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 278 I C -0.002 176.105 176.117 -0.016 0.000 0.992 278 I CA -0.314 60.981 61.300 -0.008 0.000 1.149 278 I CB 1.536 39.538 38.000 0.002 0.000 1.315 278 I HN 0.879 nan 8.210 nan 0.000 0.446 279 N N 4.704 123.387 118.700 -0.030 0.000 3.418 279 N HA 0.301 5.041 4.740 -0.000 0.000 0.316 279 N C 0.389 175.856 175.510 -0.073 0.000 1.601 279 N CA -0.753 52.274 53.050 -0.038 0.000 0.805 279 N CB 0.668 39.138 38.487 -0.028 0.000 1.873 279 N HN 0.197 nan 8.380 nan 0.000 0.615 280 R N -0.490 119.963 120.500 -0.079 0.000 2.285 280 R HA 0.193 4.533 4.340 -0.000 0.000 0.213 280 R C 0.270 176.494 176.300 -0.126 0.000 1.068 280 R CA 1.230 57.251 56.100 -0.132 0.000 1.004 280 R CB -0.804 29.444 30.300 -0.088 0.000 0.873 280 R HN 0.606 nan 8.270 nan 0.000 0.467 281 N N -0.446 118.207 118.700 -0.078 0.000 2.336 281 N HA 0.105 4.845 4.740 -0.000 0.000 0.189 281 N C 0.386 175.869 175.510 -0.045 0.000 1.113 281 N CA 0.821 53.836 53.050 -0.058 0.000 0.858 281 N CB 0.953 39.419 38.487 -0.035 0.000 0.970 281 N HN 0.375 nan 8.380 nan 0.000 0.471 282 G N 1.386 110.154 108.800 -0.053 0.000 2.516 282 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 282 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 282 G C -0.521 174.371 174.900 -0.013 0.000 1.165 282 G CA -0.688 44.398 45.100 -0.023 0.000 1.013 282 G HN 0.126 nan 8.290 nan 0.000 0.590 283 I N 2.450 123.020 120.570 0.001 0.000 2.421 283 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 283 I C 1.837 177.940 176.117 -0.022 0.000 1.089 283 I CA -0.112 61.181 61.300 -0.013 0.000 1.354 283 I CB 1.208 39.194 38.000 -0.024 0.000 1.413 283 I HN 0.628 nan 8.210 nan 0.000 0.513 284 R N 5.935 126.421 120.500 -0.023 0.000 2.062 284 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 284 R C 0.198 176.480 176.300 -0.031 0.000 1.128 284 R CA 1.116 57.201 56.100 -0.024 0.000 0.960 284 R CB 0.239 30.525 30.300 -0.022 0.000 0.855 284 R HN 0.883 nan 8.270 nan 0.000 0.432 285 N N -1.822 116.858 118.700 -0.034 0.000 3.043 285 N HA 0.040 4.780 4.740 -0.000 0.000 0.243 285 N C -1.316 174.171 175.510 -0.038 0.000 1.347 285 N CA -0.646 52.380 53.050 -0.041 0.000 0.896 285 N CB 1.625 40.089 38.487 -0.039 0.000 1.501 285 N HN -0.214 nan 8.380 nan 0.000 0.504 286 V N 0.736 120.626 119.914 -0.040 0.000 2.732 286 V HA 0.259 4.378 4.120 -0.000 0.000 0.297 286 V C 0.263 176.348 176.094 -0.014 0.000 1.060 286 V CA -0.584 61.709 62.300 -0.011 0.000 1.038 286 V CB 1.478 33.310 31.823 0.014 0.000 1.003 286 V HN 0.480 nan 8.190 nan 0.000 0.481 287 V N 3.891 123.810 119.914 0.009 0.000 2.394 287 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 287 V C 0.189 176.264 176.094 -0.031 0.000 1.031 287 V CA -0.535 61.750 62.300 -0.025 0.000 0.881 287 V CB 1.323 33.133 31.823 -0.021 0.000 0.982 287 V HN 0.878 nan 8.190 nan 0.000 0.451 288 E N 5.152 125.237 120.200 -0.192 0.000 2.014 288 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 288 E C -0.334 176.083 176.600 -0.304 0.000 0.997 288 E CA -0.261 55.837 56.400 -0.503 0.000 0.804 288 E CB 1.184 30.547 29.700 -0.562 0.000 1.090 288 E HN 0.712 nan 8.360 nan 0.000 0.401 289 I N 0.293 120.775 120.570 -0.147 0.000 2.664 289 I HA 0.576 4.746 4.170 -0.000 0.000 0.308 289 I C -2.369 173.732 176.117 -0.028 0.000 0.984 289 I CA -2.802 58.440 61.300 -0.097 0.000 1.213 289 I CB 0.877 38.808 38.000 -0.115 0.000 1.379 289 I HN 0.147 nan 8.210 nan 0.000 0.501 290 P HA 0.349 nan 4.420 nan 0.000 0.271 290 P C -1.039 176.396 177.300 0.225 0.000 1.216 290 P CA -0.016 63.150 63.100 0.109 0.000 0.771 290 P CB 0.729 32.515 31.700 0.144 0.000 0.864 291 L N 2.782 124.080 121.223 0.125 0.000 2.346 291 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 291 L C 0.815 177.720 176.870 0.057 0.000 1.007 291 L CA -1.091 53.812 54.840 0.106 0.000 0.818 291 L CB 1.709 43.819 42.059 0.085 0.000 1.284 291 L HN 0.410 nan 8.230 nan 0.000 0.424 292 N N 0.118 118.835 118.700 0.030 0.000 2.327 292 N HA 0.021 4.761 4.740 -0.000 0.000 0.257 292 N C 0.251 175.778 175.510 0.029 0.000 1.281 292 N CA -0.347 52.712 53.050 0.015 0.000 0.942 292 N CB 0.437 38.921 38.487 -0.005 0.000 1.199 292 N HN 0.442 nan 8.380 nan 0.000 0.532 293 D N -0.671 119.742 120.400 0.021 0.000 2.104 293 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 293 D C 1.433 177.750 176.300 0.030 0.000 0.994 293 D CA 1.540 55.555 54.000 0.025 0.000 0.830 293 D CB -0.210 40.599 40.800 0.015 0.000 0.959 293 D HN 0.833 nan 8.370 nan 0.000 0.452 294 E N 0.504 120.718 120.200 0.023 0.000 2.058 294 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 294 E C 1.690 178.311 176.600 0.035 0.000 0.997 294 E CA 1.171 57.584 56.400 0.021 0.000 0.801 294 E CB 0.061 29.771 29.700 0.016 0.000 0.746 294 E HN 0.340 nan 8.360 nan 0.000 0.450 295 E N 0.253 120.480 120.200 0.045 0.000 2.072 295 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 295 E C 2.316 178.981 176.600 0.108 0.000 0.985 295 E CA 1.111 57.548 56.400 0.062 0.000 0.801 295 E CB -0.059 29.673 29.700 0.054 0.000 0.750 295 E HN 0.348 nan 8.360 nan 0.000 0.452 296 Q N 0.494 120.353 119.800 0.097 0.000 2.061 296 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 296 Q C 2.411 178.499 176.000 0.147 0.000 0.984 296 Q CA 1.673 57.555 55.803 0.130 0.000 0.846 296 Q CB -0.113 28.680 28.738 0.092 0.000 0.902 296 Q HN 0.118 nan 8.270 nan 0.000 0.421 297 S N 0.851 116.608 115.700 0.095 0.000 2.353 297 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 297 S C 1.783 176.440 174.600 0.094 0.000 1.035 297 S CA 1.376 59.622 58.200 0.077 0.000 1.025 297 S CB -0.133 63.086 63.200 0.033 0.000 0.902 297 S HN 0.276 nan 8.310 nan 0.000 0.440 298 K N 0.036 120.486 120.400 0.084 0.000 2.097 298 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 298 K C 1.841 178.510 176.600 0.115 0.000 1.050 298 K CA 1.064 57.400 56.287 0.081 0.000 0.938 298 K CB -0.247 32.271 32.500 0.030 0.000 0.718 298 K HN 0.286 nan 8.250 nan 0.000 0.442 299 F N 1.516 121.470 119.950 0.006 0.000 2.113 299 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 299 F C 2.180 177.979 175.800 -0.002 0.000 1.103 299 F CA 1.300 59.284 58.000 -0.026 0.000 1.248 299 F CB -0.300 38.660 39.000 -0.067 0.000 0.999 299 F HN -0.029 nan 8.300 nan 0.000 0.475 300 A N -0.674 122.244 122.820 0.164 0.000 1.908 300 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 300 A C 2.018 179.595 177.584 -0.012 0.000 1.181 300 A CA 2.148 54.230 52.037 0.076 0.000 0.627 300 A CB -1.439 17.634 19.000 0.122 0.000 0.818 300 A HN 0.669 nan 8.150 nan 0.000 0.445 301 H N -0.596 118.436 119.070 -0.063 0.000 2.387 301 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 301 H C 2.377 177.629 175.328 -0.126 0.000 1.090 301 H CA 1.887 57.892 56.048 -0.073 0.000 1.332 301 H CB -0.153 29.583 29.762 -0.044 0.000 1.386 301 H HN 0.402 nan 8.280 nan 0.000 0.516 302 S N -0.667 114.911 115.700 -0.203 0.000 2.356 302 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 302 S C 2.396 176.780 174.600 -0.360 0.000 1.032 302 S CA 1.117 59.136 58.200 -0.301 0.000 1.005 302 S CB -0.763 62.239 63.200 -0.330 0.000 0.867 302 S HN 0.651 nan 8.310 nan 0.000 0.449 303 A N 1.395 123.959 122.820 -0.427 0.000 1.902 303 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 303 A C 2.092 179.540 177.584 -0.227 0.000 1.181 303 A CA 1.992 53.827 52.037 -0.336 0.000 0.623 303 A CB -0.690 18.123 19.000 -0.311 0.000 0.818 303 A HN 0.643 nan 8.150 nan 0.000 0.443 304 K N -0.796 119.477 120.400 -0.212 0.000 2.057 304 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 304 K C 1.993 178.467 176.600 -0.209 0.000 1.049 304 K CA 1.873 58.056 56.287 -0.174 0.000 0.931 304 K CB -0.406 32.008 32.500 -0.143 0.000 0.714 304 K HN 0.425 nan 8.250 nan 0.000 0.440 305 T N 2.104 116.477 114.554 -0.301 0.000 2.635 305 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 305 T C 1.827 176.412 174.700 -0.192 0.000 1.040 305 T CA 1.671 63.608 62.100 -0.272 0.000 1.156 305 T CB -0.217 68.449 68.868 -0.338 0.000 0.863 305 T HN 0.172 nan 8.240 nan 0.000 0.430 306 L N 0.298 121.405 121.223 -0.194 0.000 2.046 306 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 306 L C 2.685 179.452 176.870 -0.171 0.000 1.077 306 L CA 1.453 56.193 54.840 -0.167 0.000 0.747 306 L CB -0.439 41.523 42.059 -0.162 0.000 0.896 306 L HN 0.226 nan 8.230 nan 0.000 0.432 307 K N -0.357 119.942 120.400 -0.168 0.000 2.148 307 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 307 K C 1.678 178.199 176.600 -0.131 0.000 1.050 307 K CA 1.216 57.408 56.287 -0.160 0.000 0.942 307 K CB -0.125 32.300 32.500 -0.126 0.000 0.724 307 K HN 0.236 nan 8.250 nan 0.000 0.446 308 D N 1.027 121.356 120.400 -0.118 0.000 2.117 308 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 308 D C 1.777 178.025 176.300 -0.087 0.000 0.987 308 D CA 0.797 54.741 54.000 -0.092 0.000 0.829 308 D CB -0.014 40.731 40.800 -0.090 0.000 0.961 308 D HN 0.036 nan 8.370 nan 0.000 0.460 309 I N 0.462 120.971 120.570 -0.101 0.000 2.353 309 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 309 I C 2.103 178.166 176.117 -0.091 0.000 1.119 309 I CA 0.698 61.945 61.300 -0.088 0.000 1.417 309 I CB -0.339 37.606 38.000 -0.092 0.000 1.078 309 I HN 0.007 nan 8.210 nan 0.000 0.421 310 M N 0.889 120.414 119.600 -0.126 0.000 2.175 310 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 310 M C 2.178 178.420 176.300 -0.097 0.000 1.063 310 M CA 1.983 57.200 55.300 -0.139 0.000 1.119 310 M CB -0.488 31.956 32.600 -0.260 0.000 1.377 310 M HN 0.169 nan 8.290 nan 0.000 0.415 311 A N -0.332 122.434 122.820 -0.090 0.000 1.972 311 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 311 A C 1.265 178.829 177.584 -0.034 0.000 1.169 311 A CA 1.103 53.107 52.037 -0.054 0.000 0.635 311 A CB -0.785 18.185 19.000 -0.050 0.000 0.810 311 A HN 0.614 nan 8.150 nan 0.000 0.446 312 E N 0.000 120.177 120.200 -0.039 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 312 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440