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 1daa_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTEGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.687 174.900 -0.355 0.000 0.946 1 G CA 0.000 44.992 45.100 -0.181 0.000 0.502 2 Y N -0.013 120.301 120.300 0.023 0.000 2.429 2 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 2 Y C 0.364 176.300 175.900 0.061 0.000 1.004 2 Y CA -0.501 57.618 58.100 0.032 0.000 1.075 2 Y CB 2.776 41.255 38.460 0.031 0.000 1.214 2 Y HN 0.418 nan 8.280 nan 0.000 0.455 3 T N 3.953 118.632 114.554 0.208 0.000 2.829 3 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 3 T C -1.155 173.667 174.700 0.204 0.000 0.999 3 T CA -0.656 61.555 62.100 0.185 0.000 0.983 3 T CB 1.203 70.111 68.868 0.067 0.000 0.968 3 T HN 0.405 nan 8.240 nan 0.000 0.446 4 L N 3.452 124.796 121.223 0.201 0.000 2.360 4 L HA 0.566 4.906 4.340 -0.000 0.000 0.276 4 L C -1.396 175.642 176.870 0.280 0.000 1.121 4 L CA -0.207 54.735 54.840 0.169 0.000 0.845 4 L CB 0.171 42.273 42.059 0.072 0.000 1.143 4 L HN 0.746 nan 8.230 nan 0.000 0.452 5 W N 7.530 128.857 121.300 0.045 0.000 2.591 5 W HA 0.348 5.007 4.660 -0.000 0.000 0.311 5 W C 0.394 176.943 176.519 0.050 0.000 1.003 5 W CA -0.976 56.405 57.345 0.060 0.000 1.332 5 W CB 0.470 29.960 29.460 0.051 0.000 1.272 5 W HN 0.920 nan 8.180 nan 0.000 0.412 6 N N 1.932 120.766 118.700 0.223 0.000 2.635 6 N HA -0.357 4.382 4.740 -0.000 0.000 0.174 6 N C 0.212 175.765 175.510 0.072 0.000 0.435 6 N CA 2.691 55.833 53.050 0.154 0.000 1.657 6 N CB -0.911 37.577 38.487 0.001 0.000 1.371 6 N HN 0.531 nan 8.380 nan 0.000 0.396 7 D N 0.944 121.294 120.400 -0.082 0.000 2.650 7 D HA 0.179 4.819 4.640 -0.000 0.000 0.265 7 D C -0.767 175.423 176.300 -0.183 0.000 1.339 7 D CA 0.114 53.922 54.000 -0.320 0.000 0.816 7 D CB -0.019 40.415 40.800 -0.610 0.000 1.091 7 D HN 0.469 nan 8.370 nan 0.000 0.483 8 Q N 0.036 119.797 119.800 -0.066 0.000 2.375 8 Q HA 0.537 4.877 4.340 -0.000 0.000 0.271 8 Q C -1.007 175.031 176.000 0.064 0.000 1.074 8 Q CA -1.036 54.763 55.803 -0.007 0.000 0.808 8 Q CB 2.720 31.471 28.738 0.022 0.000 1.327 8 Q HN 0.051 nan 8.270 nan 0.000 0.441 9 I N 2.515 123.118 120.570 0.055 0.000 2.307 9 I HA 0.215 4.384 4.170 -0.000 0.000 0.289 9 I C -0.144 176.093 176.117 0.199 0.000 1.021 9 I CA -0.340 61.026 61.300 0.110 0.000 1.224 9 I CB 1.200 39.212 38.000 0.020 0.000 1.376 9 I HN 0.339 nan 8.210 nan 0.000 0.470 10 V N 2.934 123.008 119.914 0.267 0.000 3.103 10 V HA 0.630 4.750 4.120 -0.000 0.000 0.318 10 V C 0.088 176.317 176.094 0.225 0.000 1.114 10 V CA -1.255 61.203 62.300 0.264 0.000 1.020 10 V CB 1.397 33.368 31.823 0.248 0.000 1.085 10 V HN 0.517 nan 8.190 nan 0.000 0.446 11 K N 0.999 121.433 120.400 0.056 0.000 2.319 11 K HA 0.145 4.465 4.320 -0.000 0.000 0.265 11 K C 0.518 177.033 176.600 -0.142 0.000 1.000 11 K CA -0.079 56.084 56.287 -0.207 0.000 0.943 11 K CB 0.415 32.789 32.500 -0.210 0.000 0.950 11 K HN 0.736 nan 8.250 nan 0.000 0.485 12 D N 2.448 122.732 120.400 -0.195 0.000 2.116 12 D HA -0.181 4.458 4.640 -0.000 0.000 0.193 12 D C 1.341 177.533 176.300 -0.181 0.000 0.998 12 D CA 1.621 55.517 54.000 -0.172 0.000 0.836 12 D CB 0.040 40.734 40.800 -0.177 0.000 0.951 12 D HN 0.506 nan 8.370 nan 0.000 0.449 13 E N 0.759 120.864 120.200 -0.158 0.000 2.219 13 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 13 E C 1.780 178.303 176.600 -0.129 0.000 0.998 13 E CA 0.820 57.139 56.400 -0.135 0.000 0.818 13 E CB -0.245 29.391 29.700 -0.107 0.000 0.741 13 E HN 0.508 nan 8.360 nan 0.000 0.477 14 E N -0.079 120.052 120.200 -0.116 0.000 2.371 14 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 14 E C 0.159 176.615 176.600 -0.239 0.000 1.012 14 E CA 0.035 56.388 56.400 -0.078 0.000 0.860 14 E CB 0.528 30.250 29.700 0.037 0.000 0.811 14 E HN 0.047 nan 8.360 nan 0.000 0.502 15 V N 1.812 121.453 119.914 -0.456 0.000 2.465 15 V HA 0.187 4.306 4.120 -0.000 0.000 0.279 15 V C -0.898 174.778 176.094 -0.696 0.000 1.045 15 V CA -0.291 61.410 62.300 -0.999 0.000 0.938 15 V CB 0.853 32.081 31.823 -0.991 0.000 0.986 15 V HN -0.028 nan 8.190 nan 0.000 0.467 16 K N 6.496 126.454 120.400 -0.737 0.000 2.471 16 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 16 K C -1.442 175.066 176.600 -0.154 0.000 0.938 16 K CA -0.603 55.505 56.287 -0.299 0.000 0.796 16 K CB 2.315 34.758 32.500 -0.096 0.000 1.161 16 K HN 0.543 nan 8.250 nan 0.000 0.425 17 I N 1.807 122.283 120.570 -0.157 0.000 2.385 17 I HA 0.091 4.261 4.170 -0.000 0.000 0.294 17 I C 0.111 176.181 176.117 -0.077 0.000 0.988 17 I CA -0.225 61.021 61.300 -0.091 0.000 1.265 17 I CB 1.252 39.139 38.000 -0.190 0.000 1.388 17 I HN 0.529 nan 8.210 nan 0.000 0.480 18 D N 3.549 123.947 120.400 -0.002 0.000 2.302 18 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 18 D C 1.143 177.435 176.300 -0.014 0.000 1.094 18 D CA -0.292 53.713 54.000 0.008 0.000 0.897 18 D CB 0.961 41.796 40.800 0.059 0.000 1.200 18 D HN 0.557 nan 8.370 nan 0.000 0.429 19 K N 1.762 122.173 120.400 0.018 0.000 2.209 19 K HA -0.121 4.198 4.320 -0.000 0.000 0.204 19 K C 0.643 177.347 176.600 0.174 0.000 1.048 19 K CA 1.195 57.554 56.287 0.121 0.000 0.940 19 K CB 0.099 32.666 32.500 0.112 0.000 0.729 19 K HN 0.449 nan 8.250 nan 0.000 0.451 20 E N 1.573 121.835 120.200 0.103 0.000 2.419 20 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 20 E C -0.615 176.052 176.600 0.112 0.000 1.040 20 E CA -0.367 56.088 56.400 0.092 0.000 0.900 20 E CB 0.257 30.002 29.700 0.075 0.000 1.054 20 E HN 0.251 nan 8.360 nan 0.000 0.462 21 D N 1.372 121.846 120.400 0.124 0.000 2.450 21 D HA -0.044 4.595 4.640 -0.000 0.000 0.247 21 D C 0.939 177.335 176.300 0.160 0.000 1.162 21 D CA 0.349 54.428 54.000 0.132 0.000 0.879 21 D CB 0.689 41.560 40.800 0.117 0.000 1.163 21 D HN 0.081 nan 8.370 nan 0.000 0.472 22 R N 2.491 123.098 120.500 0.178 0.000 2.193 22 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 22 R C 1.940 178.370 176.300 0.218 0.000 1.110 22 R CA 1.019 57.281 56.100 0.270 0.000 0.988 22 R CB -0.059 30.401 30.300 0.266 0.000 0.871 22 R HN 0.508 nan 8.270 nan 0.000 0.458 23 G N -0.422 108.478 108.800 0.166 0.000 2.448 23 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 23 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 23 G C 1.058 176.053 174.900 0.158 0.000 1.135 23 G CA 0.147 45.335 45.100 0.147 0.000 0.784 23 G HN 0.282 nan 8.290 nan 0.000 0.543 24 Y N 0.621 120.917 120.300 -0.007 0.000 2.397 24 Y HA 0.174 4.724 4.550 -0.000 0.000 0.292 24 Y C 2.732 178.558 175.900 -0.124 0.000 1.115 24 Y CA 1.016 59.084 58.100 -0.053 0.000 1.208 24 Y CB 0.290 38.724 38.460 -0.043 0.000 1.046 24 Y HN 0.248 nan 8.280 nan 0.000 0.552 25 Q N -2.140 117.546 119.800 -0.189 0.000 2.373 25 Q HA 0.079 4.419 4.340 -0.000 0.000 0.210 25 Q C 0.365 175.936 176.000 -0.715 0.000 0.913 25 Q CA 0.757 56.238 55.803 -0.535 0.000 0.911 25 Q CB 0.374 28.681 28.738 -0.719 0.000 1.040 25 Q HN 0.463 nan 8.270 nan 0.000 0.521 26 F N -1.521 118.372 119.950 -0.095 0.000 2.856 26 F HA 0.332 4.859 4.527 -0.000 0.000 0.338 26 F C 1.006 176.748 175.800 -0.098 0.000 1.100 26 F CA 0.065 57.996 58.000 -0.114 0.000 1.150 26 F CB 1.058 39.990 39.000 -0.113 0.000 1.101 26 F HN -0.002 nan 8.300 nan 0.000 0.548 27 G N 1.497 110.329 108.800 0.053 0.000 2.283 27 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.280 27 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.280 27 G C -0.136 174.799 174.900 0.058 0.000 1.029 27 G CA 0.559 45.676 45.100 0.029 0.000 0.840 27 G HN 0.339 nan 8.290 nan 0.000 0.505 28 D N 0.677 121.146 120.400 0.115 0.000 2.558 28 D HA 0.534 5.174 4.640 -0.000 0.000 0.221 28 D C 0.818 177.154 176.300 0.061 0.000 1.143 28 D CA 1.093 55.143 54.000 0.082 0.000 1.010 28 D CB -0.259 40.600 40.800 0.097 0.000 1.068 28 D HN 0.840 nan 8.370 nan 0.000 0.511 29 G N -0.089 108.751 108.800 0.067 0.000 2.441 29 G HA2 0.490 4.449 3.960 -0.000 0.000 0.294 29 G HA3 0.490 4.449 3.960 -0.000 0.000 0.294 29 G C -1.200 173.767 174.900 0.112 0.000 1.393 29 G CA -0.161 44.985 45.100 0.077 0.000 0.796 29 G HN 0.439 nan 8.290 nan 0.000 0.494 30 V N -2.067 117.918 119.914 0.117 0.000 3.102 30 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 30 V C -0.672 175.526 176.094 0.174 0.000 1.135 30 V CA -0.981 61.398 62.300 0.133 0.000 1.022 30 V CB 1.361 33.203 31.823 0.032 0.000 1.056 30 V HN 2.048 nan 8.190 nan 0.000 0.436 31 Y N -1.138 119.111 120.300 -0.084 0.000 2.744 31 Y HA 0.971 5.521 4.550 -0.000 0.000 0.330 31 Y C -1.135 174.557 175.900 -0.348 0.000 1.263 31 Y CA -1.009 56.946 58.100 -0.241 0.000 1.065 31 Y CB 1.376 39.708 38.460 -0.213 0.000 1.306 31 Y HN 0.722 nan 8.280 nan 0.000 0.459 32 E N 0.200 119.955 120.200 -0.741 0.000 2.412 32 E HA 0.634 4.984 4.350 -0.000 0.000 0.279 32 E C -1.846 174.313 176.600 -0.736 0.000 0.984 32 E CA -0.819 55.091 56.400 -0.817 0.000 0.788 32 E CB 2.954 32.083 29.700 -0.952 0.000 1.277 32 E HN 0.571 nan 8.360 nan 0.000 0.455 33 V N 1.127 120.800 119.914 -0.402 0.000 2.588 33 V HA 0.496 4.615 4.120 -0.000 0.000 0.304 33 V C -0.552 175.354 176.094 -0.313 0.000 1.042 33 V CA -0.796 61.368 62.300 -0.227 0.000 0.877 33 V CB 2.092 33.874 31.823 -0.069 0.000 0.996 33 V HN 0.404 nan 8.190 nan 0.000 0.425 34 V N 4.005 123.835 119.914 -0.139 0.000 2.588 34 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 34 V C -0.195 175.916 176.094 0.028 0.000 1.042 34 V CA -0.982 61.218 62.300 -0.168 0.000 0.877 34 V CB 2.112 33.950 31.823 0.025 0.000 0.996 34 V HN 0.848 nan 8.190 nan 0.000 0.425 35 K N 3.405 123.842 120.400 0.061 0.000 2.174 35 K HA 0.621 4.941 4.320 -0.000 0.000 0.275 35 K C -1.063 175.519 176.600 -0.030 0.000 1.015 35 K CA -0.163 56.129 56.287 0.008 0.000 0.933 35 K CB 1.533 34.013 32.500 -0.033 0.000 1.025 35 K HN 0.412 nan 8.250 nan 0.000 0.463 36 V N 5.550 125.378 119.914 -0.144 0.000 2.409 36 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 36 V C -1.291 174.690 176.094 -0.190 0.000 1.020 36 V CA -0.695 61.566 62.300 -0.065 0.000 0.848 36 V CB 0.882 32.699 31.823 -0.010 0.000 0.990 36 V HN 0.635 nan 8.190 nan 0.000 0.430 37 Y N 4.292 124.638 120.300 0.076 0.000 2.345 37 Y HA 0.430 4.980 4.550 -0.000 0.000 0.331 37 Y C 0.965 176.886 175.900 0.034 0.000 0.959 37 Y CA -0.995 57.128 58.100 0.038 0.000 1.204 37 Y CB 1.130 39.591 38.460 0.000 0.000 1.135 37 Y HN 0.748 nan 8.280 nan 0.000 0.477 38 N N 2.625 121.418 118.700 0.157 0.000 2.727 38 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 38 N C 1.058 176.615 175.510 0.080 0.000 1.048 38 N CA 1.377 54.487 53.050 0.100 0.000 0.714 38 N CB -1.121 37.423 38.487 0.095 0.000 0.959 38 N HN 1.203 nan 8.380 nan 0.000 0.544 39 G N -0.990 107.849 108.800 0.065 0.000 2.199 39 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 39 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 39 G C -0.177 174.759 174.900 0.060 0.000 0.982 39 G CA 0.639 45.764 45.100 0.041 0.000 0.632 39 G HN 0.543 nan 8.290 nan 0.000 0.529 40 E N 0.122 120.390 120.200 0.114 0.000 2.183 40 E HA 0.578 4.928 4.350 -0.000 0.000 0.271 40 E C 0.471 177.188 176.600 0.196 0.000 0.919 40 E CA -0.785 55.705 56.400 0.149 0.000 0.781 40 E CB 0.745 30.545 29.700 0.166 0.000 1.140 40 E HN 0.315 nan 8.360 nan 0.000 0.402 41 M N 3.176 122.886 119.600 0.183 0.000 2.188 41 M HA 0.180 4.660 4.480 -0.000 0.000 0.354 41 M C -0.362 176.104 176.300 0.276 0.000 1.342 41 M CA -0.228 55.188 55.300 0.192 0.000 1.117 41 M CB 0.290 32.962 32.600 0.120 0.000 1.670 41 M HN 0.384 nan 8.290 nan 0.000 0.466 42 F N 3.665 123.721 119.950 0.177 0.000 2.410 42 F HA 0.212 4.739 4.527 -0.000 0.000 0.348 42 F C 0.951 176.864 175.800 0.188 0.000 1.106 42 F CA -0.287 57.840 58.000 0.211 0.000 1.163 42 F CB 0.680 39.908 39.000 0.381 0.000 1.129 42 F HN 0.861 nan 8.300 nan 0.000 0.516 43 T N 1.784 116.043 114.554 -0.491 0.000 3.760 43 T HA -0.253 4.097 4.350 -0.000 0.000 0.366 43 T C 1.015 175.713 174.700 -0.003 0.000 0.761 43 T CA 0.697 62.599 62.100 -0.331 0.000 1.887 43 T CB -2.624 65.943 68.868 -0.501 0.000 1.811 43 T HN 0.760 nan 8.240 nan 0.000 0.749 44 V N 0.704 120.609 119.914 -0.015 0.000 2.407 44 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 44 V C 2.348 178.415 176.094 -0.046 0.000 1.055 44 V CA 2.562 64.850 62.300 -0.020 0.000 1.049 44 V CB -0.585 31.131 31.823 -0.177 0.000 0.662 44 V HN 0.841 nan 8.190 nan 0.000 0.455 45 N N -0.611 118.039 118.700 -0.084 0.000 2.270 45 N HA -0.155 4.585 4.740 -0.000 0.000 0.181 45 N C 1.668 177.156 175.510 -0.035 0.000 1.016 45 N CA 1.241 54.258 53.050 -0.054 0.000 0.870 45 N CB -0.031 38.444 38.487 -0.019 0.000 0.979 45 N HN 0.522 nan 8.380 nan 0.000 0.431 46 E N 0.080 120.252 120.200 -0.047 0.000 2.072 46 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 46 E C 1.521 178.049 176.600 -0.119 0.000 0.985 46 E CA 1.173 57.513 56.400 -0.099 0.000 0.801 46 E CB -0.170 29.432 29.700 -0.164 0.000 0.750 46 E HN 0.480 nan 8.360 nan 0.000 0.452 47 H N -0.304 118.751 119.070 -0.025 0.000 2.357 47 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 47 H C 1.936 177.292 175.328 0.047 0.000 1.082 47 H CA 1.374 57.428 56.048 0.009 0.000 1.342 47 H CB -0.063 29.740 29.762 0.068 0.000 1.389 47 H HN 0.091 nan 8.280 nan 0.000 0.511 48 I N 0.472 121.137 120.570 0.159 0.000 2.226 48 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 48 I C 1.656 177.800 176.117 0.045 0.000 1.100 48 I CA 1.207 62.553 61.300 0.076 0.000 1.374 48 I CB -0.138 37.842 38.000 -0.033 0.000 1.057 48 I HN 0.301 nan 8.210 nan 0.000 0.413 49 D N 0.500 120.888 120.400 -0.021 0.000 2.117 49 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 49 D C 2.214 178.525 176.300 0.019 0.000 0.987 49 D CA 1.142 55.125 54.000 -0.029 0.000 0.829 49 D CB -0.282 40.487 40.800 -0.051 0.000 0.961 49 D HN 0.261 nan 8.370 nan 0.000 0.460 50 R N 0.118 120.612 120.500 -0.011 0.000 2.115 50 R HA -0.076 4.263 4.340 -0.000 0.000 0.230 50 R C 2.304 178.601 176.300 -0.006 0.000 1.111 50 R CA 0.443 56.525 56.100 -0.030 0.000 0.976 50 R CB -0.268 29.976 30.300 -0.093 0.000 0.870 50 R HN 0.101 nan 8.270 nan 0.000 0.445 51 L N -0.039 121.200 121.223 0.027 0.000 2.017 51 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 51 L C 1.632 178.503 176.870 0.001 0.000 1.073 51 L CA 1.767 56.603 54.840 -0.007 0.000 0.745 51 L CB -0.499 41.566 42.059 0.009 0.000 0.894 51 L HN 0.152 nan 8.230 nan 0.000 0.432 52 Y N -0.432 119.815 120.300 -0.088 0.000 2.293 52 Y HA -0.076 4.473 4.550 -0.000 0.000 0.291 52 Y C 2.488 178.364 175.900 -0.040 0.000 1.137 52 Y CA 1.007 59.071 58.100 -0.061 0.000 1.202 52 Y CB -0.947 37.479 38.460 -0.056 0.000 0.990 52 Y HN 0.313 nan 8.280 nan 0.000 0.537 53 A N -1.117 121.764 122.820 0.102 0.000 1.929 53 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 53 A C 2.414 180.009 177.584 0.017 0.000 1.176 53 A CA 1.685 53.749 52.037 0.045 0.000 0.628 53 A CB -0.815 18.197 19.000 0.020 0.000 0.816 53 A HN 0.342 nan 8.150 nan 0.000 0.444 54 S N 0.031 115.731 115.700 0.000 0.000 2.356 54 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 54 S C 2.343 176.943 174.600 0.001 0.000 1.032 54 S CA 1.162 59.361 58.200 -0.002 0.000 1.005 54 S CB -0.468 62.718 63.200 -0.023 0.000 0.867 54 S HN 0.783 nan 8.310 nan 0.000 0.449 55 A N 1.611 124.413 122.820 -0.031 0.000 1.908 55 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 55 A C 1.999 179.564 177.584 -0.032 0.000 1.181 55 A CA 1.561 53.564 52.037 -0.057 0.000 0.627 55 A CB -0.567 18.349 19.000 -0.139 0.000 0.818 55 A HN 0.552 nan 8.150 nan 0.000 0.445 56 E N -0.385 119.813 120.200 -0.005 0.000 2.150 56 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 56 E C 1.946 178.562 176.600 0.027 0.000 0.985 56 E CA 1.080 57.489 56.400 0.015 0.000 0.814 56 E CB -0.129 29.590 29.700 0.032 0.000 0.752 56 E HN 0.587 nan 8.360 nan 0.000 0.466 57 K N 0.685 121.102 120.400 0.028 0.000 2.209 57 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 57 K C 1.920 178.561 176.600 0.068 0.000 1.048 57 K CA 1.017 57.327 56.287 0.038 0.000 0.940 57 K CB -0.046 32.469 32.500 0.026 0.000 0.729 57 K HN 0.304 nan 8.250 nan 0.000 0.451 58 I N -2.981 117.630 120.570 0.068 0.000 3.927 58 I HA 0.221 4.391 4.170 -0.000 0.000 0.332 58 I C -0.682 175.458 176.117 0.038 0.000 1.485 58 I CA -0.602 60.758 61.300 0.100 0.000 1.131 58 I CB 0.363 38.421 38.000 0.096 0.000 1.092 58 I HN -0.026 nan 8.210 nan 0.000 0.410 59 R N 1.360 121.878 120.500 0.030 0.000 3.531 59 R HA -0.098 4.242 4.340 -0.000 0.000 0.280 59 R C -0.506 175.702 176.300 -0.152 0.000 1.130 59 R CA 0.585 56.683 56.100 -0.003 0.000 0.757 59 R CB -2.241 28.168 30.300 0.182 0.000 1.218 59 R HN 0.533 nan 8.270 nan 0.000 0.454 60 I N 0.799 121.282 120.570 -0.145 0.000 2.353 60 I HA 0.129 4.299 4.170 -0.000 0.000 0.293 60 I C 0.809 176.856 176.117 -0.116 0.000 0.992 60 I CA -0.195 61.007 61.300 -0.164 0.000 1.268 60 I CB 1.821 39.732 38.000 -0.149 0.000 1.387 60 I HN -0.084 nan 8.210 nan 0.000 0.478 61 T N 7.271 121.761 114.554 -0.107 0.000 2.738 61 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 61 T C 0.205 174.826 174.700 -0.131 0.000 0.962 61 T CA -0.347 61.702 62.100 -0.085 0.000 0.972 61 T CB 0.168 69.006 68.868 -0.050 0.000 0.928 61 T HN 0.261 nan 8.240 nan 0.000 0.474 62 I N 6.414 126.872 120.570 -0.187 0.000 2.556 62 I HA 0.141 4.311 4.170 -0.000 0.000 0.284 62 I C -0.761 175.236 176.117 -0.201 0.000 1.114 62 I CA -1.725 59.422 61.300 -0.255 0.000 1.418 62 I CB 1.174 38.868 38.000 -0.510 0.000 1.394 62 I HN 0.460 nan 8.210 nan 0.000 0.552 63 P HA -0.003 nan 4.420 nan 0.000 0.249 63 P C -0.688 176.400 177.300 -0.353 0.000 1.229 63 P CA 0.816 63.678 63.100 -0.397 0.000 0.788 63 P CB 0.177 31.575 31.700 -0.503 0.000 1.072 64 Y N -0.083 120.325 120.300 0.180 0.000 2.562 64 Y HA 0.356 4.906 4.550 -0.000 0.000 0.343 64 Y C 1.359 177.438 175.900 0.300 0.000 1.025 64 Y CA -1.690 56.534 58.100 0.207 0.000 1.082 64 Y CB 0.326 38.916 38.460 0.216 0.000 1.264 64 Y HN -0.277 nan 8.280 nan 0.000 0.478 65 T N -1.952 112.825 114.554 0.372 0.000 2.813 65 T HA 0.183 4.533 4.350 -0.000 0.000 0.297 65 T C 0.874 175.722 174.700 0.247 0.000 1.036 65 T CA -0.604 61.639 62.100 0.238 0.000 1.044 65 T CB 0.738 69.684 68.868 0.129 0.000 0.993 65 T HN 0.692 nan 8.240 nan 0.000 0.535 66 K N 0.275 120.654 120.400 -0.035 0.000 2.209 66 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 66 K C 1.742 178.391 176.600 0.082 0.000 1.048 66 K CA 1.609 57.804 56.287 -0.152 0.000 0.940 66 K CB -0.175 32.083 32.500 -0.404 0.000 0.729 66 K HN 0.726 nan 8.250 nan 0.000 0.451 67 D N 0.838 121.284 120.400 0.077 0.000 2.183 67 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 67 D C 1.801 178.160 176.300 0.097 0.000 0.962 67 D CA 0.941 54.989 54.000 0.080 0.000 0.849 67 D CB 0.183 40.992 40.800 0.015 0.000 0.978 67 D HN -0.115 nan 8.370 nan 0.000 0.488 68 K N -0.399 120.067 120.400 0.110 0.000 2.057 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 68 K C 1.857 178.508 176.600 0.085 0.000 1.049 68 K CA 1.066 57.391 56.287 0.064 0.000 0.931 68 K CB -0.898 31.641 32.500 0.065 0.000 0.714 68 K HN 0.147 nan 8.250 nan 0.000 0.440 69 F N 0.897 120.908 119.950 0.102 0.000 2.095 69 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 69 F C 2.514 178.346 175.800 0.054 0.000 1.104 69 F CA 2.131 60.189 58.000 0.097 0.000 1.232 69 F CB -0.582 38.545 39.000 0.213 0.000 0.987 69 F HN 0.344 nan 8.300 nan 0.000 0.475 70 H N 0.483 119.685 119.070 0.219 0.000 2.352 70 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 70 H C 2.084 177.448 175.328 0.060 0.000 1.097 70 H CA 2.210 58.328 56.048 0.117 0.000 1.311 70 H CB -0.403 29.404 29.762 0.075 0.000 1.377 70 H HN 0.408 nan 8.280 nan 0.000 0.504 71 Q N -0.240 119.639 119.800 0.130 0.000 2.079 71 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 71 Q C 2.792 178.816 176.000 0.039 0.000 0.974 71 Q CA 1.219 57.037 55.803 0.026 0.000 0.840 71 Q CB 0.041 28.744 28.738 -0.058 0.000 0.898 71 Q HN 0.420 nan 8.270 nan 0.000 0.430 72 L N 0.470 121.667 121.223 -0.044 0.000 2.079 72 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 72 L C 2.285 179.110 176.870 -0.076 0.000 1.081 72 L CA 0.984 55.753 54.840 -0.119 0.000 0.752 72 L CB -0.359 41.528 42.059 -0.288 0.000 0.896 72 L HN 0.252 nan 8.230 nan 0.000 0.433 73 L N -1.302 119.896 121.223 -0.042 0.000 2.141 73 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 73 L C 2.723 179.629 176.870 0.058 0.000 1.094 73 L CA 0.885 55.711 54.840 -0.023 0.000 0.763 73 L CB -0.839 41.194 42.059 -0.042 0.000 0.908 73 L HN 0.408 nan 8.230 nan 0.000 0.437 74 H N 0.663 119.763 119.070 0.049 0.000 2.353 74 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 74 H C 2.009 177.339 175.328 0.005 0.000 1.090 74 H CA 1.892 57.972 56.048 0.053 0.000 1.327 74 H CB 0.298 30.098 29.762 0.064 0.000 1.383 74 H HN 0.398 nan 8.280 nan 0.000 0.508 75 E N -0.079 120.182 120.200 0.101 0.000 2.051 75 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 75 E C 2.415 178.977 176.600 -0.063 0.000 0.991 75 E CA 1.000 57.409 56.400 0.016 0.000 0.799 75 E CB -0.012 29.689 29.700 0.002 0.000 0.748 75 E HN 0.288 nan 8.360 nan 0.000 0.449 76 L N 0.135 121.333 121.223 -0.042 0.000 2.046 76 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 76 L C 2.201 179.056 176.870 -0.023 0.000 1.077 76 L CA 1.307 56.136 54.840 -0.019 0.000 0.747 76 L CB -0.363 41.705 42.059 0.016 0.000 0.896 76 L HN 0.018 nan 8.230 nan 0.000 0.432 77 V N -0.316 119.566 119.914 -0.053 0.000 2.343 77 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 77 V C 2.531 178.572 176.094 -0.088 0.000 1.051 77 V CA 2.000 64.262 62.300 -0.064 0.000 1.036 77 V CB -0.595 31.172 31.823 -0.094 0.000 0.654 77 V HN 0.502 nan 8.190 nan 0.000 0.451 78 E N -0.079 120.034 120.200 -0.144 0.000 2.031 78 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 78 E C 2.375 178.923 176.600 -0.088 0.000 0.994 78 E CA 1.241 57.569 56.400 -0.120 0.000 0.800 78 E CB -0.156 29.472 29.700 -0.120 0.000 0.752 78 E HN 0.547 nan 8.360 nan 0.000 0.447 79 K N 0.538 120.860 120.400 -0.130 0.000 2.057 79 K HA -0.135 4.184 4.320 -0.000 0.000 0.207 79 K C 1.680 178.267 176.600 -0.021 0.000 1.049 79 K CA 1.312 57.473 56.287 -0.209 0.000 0.931 79 K CB -0.228 31.965 32.500 -0.511 0.000 0.714 79 K HN 0.060 nan 8.250 nan 0.000 0.440 80 N N 0.763 119.496 118.700 0.056 0.000 2.467 80 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 80 N C -0.753 174.796 175.510 0.066 0.000 1.106 80 N CA 0.150 53.279 53.050 0.131 0.000 0.892 80 N CB 0.280 38.841 38.487 0.123 0.000 0.969 80 N HN 0.109 nan 8.380 nan 0.000 0.454 81 E N -0.217 119.997 120.200 0.024 0.000 2.320 81 E HA -0.219 4.131 4.350 -0.000 0.000 0.234 81 E C -0.958 175.648 176.600 0.011 0.000 1.183 81 E CA -0.059 56.348 56.400 0.012 0.000 0.713 81 E CB -1.291 28.424 29.700 0.024 0.000 1.226 81 E HN 0.249 nan 8.360 nan 0.000 0.382 82 L N 0.791 122.015 121.223 0.002 0.000 2.367 82 L HA 0.177 4.516 4.340 -0.000 0.000 0.275 82 L C 0.965 177.835 176.870 -0.001 0.000 1.129 82 L CA 0.624 55.463 54.840 -0.001 0.000 0.839 82 L CB 0.844 42.899 42.059 -0.008 0.000 1.133 82 L HN 0.216 nan 8.230 nan 0.000 0.453 83 N N 2.030 120.732 118.700 0.003 0.000 2.531 83 N HA 0.116 4.856 4.740 -0.000 0.000 0.223 83 N C -0.502 175.016 175.510 0.013 0.000 1.023 83 N CA 0.305 53.364 53.050 0.015 0.000 1.124 83 N CB 0.680 39.178 38.487 0.020 0.000 1.427 83 N HN 0.634 nan 8.380 nan 0.000 0.558 84 T N 0.379 114.936 114.554 0.005 0.000 2.792 84 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 84 T C -0.140 174.533 174.700 -0.045 0.000 0.990 84 T CA -0.465 61.623 62.100 -0.019 0.000 0.960 84 T CB 1.570 70.449 68.868 0.018 0.000 0.939 84 T HN 0.588 nan 8.240 nan 0.000 0.439 85 G N 2.429 111.180 108.800 -0.081 0.000 2.441 85 G HA2 0.488 4.448 3.960 -0.000 0.000 0.225 85 G HA3 0.488 4.448 3.960 -0.000 0.000 0.225 85 G C -1.647 173.233 174.900 -0.033 0.000 1.200 85 G CA -0.572 44.487 45.100 -0.068 0.000 0.947 85 G HN 1.007 nan 8.290 nan 0.000 0.484 86 H N -1.525 117.532 119.070 -0.021 0.000 2.977 86 H HA 0.808 5.364 4.556 -0.000 0.000 0.350 86 H C -1.141 174.198 175.328 0.018 0.000 1.238 86 H CA -1.165 54.876 56.048 -0.011 0.000 1.124 86 H CB 1.345 31.106 29.762 -0.002 0.000 1.866 86 H HN 0.568 nan 8.280 nan 0.000 0.550 87 I N 1.543 122.248 120.570 0.225 0.000 2.404 87 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 87 I C -1.245 175.053 176.117 0.300 0.000 0.992 87 I CA -0.984 60.443 61.300 0.211 0.000 1.149 87 I CB 1.352 39.494 38.000 0.236 0.000 1.315 87 I HN 0.543 nan 8.210 nan 0.000 0.446 88 Y N 8.184 128.506 120.300 0.037 0.000 2.341 88 Y HA 0.708 5.258 4.550 -0.000 0.000 0.337 88 Y C -1.239 174.750 175.900 0.149 0.000 1.014 88 Y CA -1.053 57.013 58.100 -0.057 0.000 1.111 88 Y CB 1.149 39.389 38.460 -0.367 0.000 1.194 88 Y HN 0.429 nan 8.280 nan 0.000 0.462 89 F N 3.309 122.859 119.950 -0.667 0.000 2.608 89 F HA 0.647 5.174 4.527 -0.001 0.000 0.309 89 F C -1.586 174.020 175.800 -0.325 0.000 1.103 89 F CA -1.078 56.742 58.000 -0.300 0.000 0.954 89 F CB 1.318 40.374 39.000 0.094 0.000 1.267 89 F HN 0.567 nan 8.300 nan 0.000 0.444 90 Q N 0.983 120.842 119.800 0.099 0.000 2.501 90 Q HA 0.893 5.233 4.340 -0.000 0.000 0.288 90 Q C -2.248 173.900 176.000 0.247 0.000 1.051 90 Q CA -1.325 54.563 55.803 0.142 0.000 0.788 90 Q CB 3.006 31.852 28.738 0.180 0.000 1.469 90 Q HN 0.632 nan 8.270 nan 0.000 0.416 91 V N 1.295 121.319 119.914 0.184 0.000 2.531 91 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 91 V C -0.217 175.940 176.094 0.105 0.000 1.034 91 V CA -0.280 62.108 62.300 0.146 0.000 0.865 91 V CB 1.448 33.316 31.823 0.074 0.000 0.995 91 V HN 1.007 nan 8.190 nan 0.000 0.424 92 T N 1.054 115.667 114.554 0.099 0.000 2.949 92 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 92 T C 0.808 175.524 174.700 0.027 0.000 1.034 92 T CA -0.689 61.456 62.100 0.076 0.000 1.018 92 T CB 1.963 70.896 68.868 0.108 0.000 1.135 92 T HN 0.515 nan 8.240 nan 0.000 0.532 93 R N 0.004 120.502 120.500 -0.004 0.000 2.237 93 R HA 0.298 4.638 4.340 -0.000 0.000 0.219 93 R C 1.055 177.339 176.300 -0.026 0.000 1.080 93 R CA 1.151 57.213 56.100 -0.065 0.000 0.995 93 R CB -0.754 29.466 30.300 -0.133 0.000 0.875 93 R HN 1.092 nan 8.270 nan 0.000 0.462 94 G N -1.226 107.591 108.800 0.029 0.000 2.343 94 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.465 94 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.465 94 G C -0.940 174.003 174.900 0.071 0.000 1.282 94 G CA -0.354 44.772 45.100 0.042 0.000 0.996 94 G HN 0.153 nan 8.290 nan 0.000 0.521 95 T N -1.948 112.648 114.554 0.070 0.000 2.794 95 T HA 0.791 5.140 4.350 -0.000 0.000 0.280 95 T C -0.127 174.617 174.700 0.074 0.000 0.987 95 T CA 0.542 62.692 62.100 0.084 0.000 0.993 95 T CB 1.690 70.608 68.868 0.083 0.000 0.939 95 T HN 1.836 nan 8.240 nan 0.000 0.449 96 S N 3.330 119.085 115.700 0.092 0.000 2.556 96 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 96 S C -2.953 171.707 174.600 0.100 0.000 1.135 96 S CA -1.310 56.941 58.200 0.086 0.000 0.858 96 S CB 1.399 64.652 63.200 0.089 0.000 1.114 96 S HN 0.675 nan 8.310 nan 0.000 0.468 97 P HA 0.070 nan 4.420 nan 0.000 0.260 97 P C -0.741 176.632 177.300 0.122 0.000 1.172 97 P CA 0.090 63.242 63.100 0.086 0.000 0.760 97 P CB 0.140 31.882 31.700 0.069 0.000 0.773 98 R N 2.869 123.444 120.500 0.125 0.000 2.488 98 R HA 0.330 4.669 4.340 -0.000 0.000 0.317 98 R C -0.572 175.867 176.300 0.231 0.000 0.941 98 R CA 0.429 56.644 56.100 0.191 0.000 1.076 98 R CB -0.405 29.948 30.300 0.087 0.000 0.917 98 R HN 0.574 nan 8.270 nan 0.000 0.407 99 A N 3.591 126.604 122.820 0.321 0.000 2.594 99 A HA 0.274 4.593 4.320 -0.000 0.000 0.296 99 A C -0.855 176.805 177.584 0.127 0.000 1.061 99 A CA -0.834 51.348 52.037 0.243 0.000 0.689 99 A CB 1.096 20.182 19.000 0.143 0.000 1.280 99 A HN 0.887 nan 8.150 nan 0.000 0.406 100 H N 0.869 119.928 119.070 -0.018 0.000 2.363 100 H HA -0.039 4.516 4.556 -0.000 0.000 0.301 100 H C 1.602 176.797 175.328 -0.222 0.000 1.074 100 H CA 1.945 57.840 56.048 -0.256 0.000 1.354 100 H CB 0.155 29.861 29.762 -0.093 0.000 1.397 100 H HN 0.722 nan 8.280 nan 0.000 0.516 101 Q N 1.184 121.001 119.800 0.028 0.000 2.492 101 Q HA -0.051 4.289 4.340 -0.000 0.000 0.238 101 Q C -0.389 175.680 176.000 0.115 0.000 1.045 101 Q CA -0.211 55.587 55.803 -0.009 0.000 0.934 101 Q CB 0.213 28.922 28.738 -0.048 0.000 1.276 101 Q HN 0.122 nan 8.270 nan 0.000 0.521 102 F N 0.954 120.866 119.950 -0.063 0.000 2.563 102 F HA 0.179 4.706 4.527 -0.001 0.000 0.363 102 F C -1.575 174.209 175.800 -0.028 0.000 1.123 102 F CA -2.233 55.735 58.000 -0.054 0.000 1.307 102 F CB -1.106 37.874 39.000 -0.033 0.000 1.115 102 F HN 0.382 nan 8.300 nan 0.000 0.592 103 P HA -0.008 nan 4.420 nan 0.000 0.258 103 P C 0.510 177.865 177.300 0.092 0.000 1.187 103 P CA 0.452 63.608 63.100 0.093 0.000 0.767 103 P CB 0.283 32.018 31.700 0.058 0.000 0.770 104 E N 1.547 121.791 120.200 0.073 0.000 2.204 104 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 104 E C -0.087 176.541 176.600 0.046 0.000 0.989 104 E CA 0.841 57.276 56.400 0.057 0.000 0.824 104 E CB -0.154 29.572 29.700 0.044 0.000 0.756 104 E HN 0.595 nan 8.360 nan 0.000 0.477 105 N N 0.847 119.572 118.700 0.042 0.000 2.472 105 N HA 0.082 4.822 4.740 -0.000 0.000 0.277 105 N C -1.053 174.475 175.510 0.031 0.000 1.081 105 N CA 0.065 53.135 53.050 0.032 0.000 0.973 105 N CB 1.334 39.839 38.487 0.030 0.000 1.105 105 N HN -0.212 nan 8.380 nan 0.000 0.470 106 T N 1.744 116.312 114.554 0.024 0.000 2.743 106 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 106 T C 0.328 175.031 174.700 0.005 0.000 0.908 106 T CA -0.391 61.718 62.100 0.015 0.000 1.092 106 T CB -0.028 68.847 68.868 0.012 0.000 0.882 106 T HN 0.102 nan 8.240 nan 0.000 0.531 107 V N 4.741 124.657 119.914 0.003 0.000 2.686 107 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 107 V C 0.625 176.708 176.094 -0.019 0.000 1.057 107 V CA -0.722 61.577 62.300 -0.001 0.000 1.012 107 V CB 1.289 33.119 31.823 0.012 0.000 1.006 107 V HN 0.722 nan 8.190 nan 0.000 0.477 108 K N 4.531 124.918 120.400 -0.022 0.000 2.174 108 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 108 K C -2.475 174.104 176.600 -0.035 0.000 1.015 108 K CA -1.428 54.834 56.287 -0.042 0.000 0.933 108 K CB 0.741 33.213 32.500 -0.045 0.000 1.025 108 K HN 0.413 nan 8.250 nan 0.000 0.463 109 P HA -0.027 nan 4.420 nan 0.000 0.269 109 P C -0.886 176.424 177.300 0.018 0.000 1.217 109 P CA -0.279 62.805 63.100 -0.027 0.000 0.783 109 P CB 0.517 32.181 31.700 -0.060 0.000 0.898 110 V N 3.715 123.675 119.914 0.076 0.000 2.398 110 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 110 V C 0.294 176.506 176.094 0.197 0.000 1.026 110 V CA -0.260 62.127 62.300 0.146 0.000 0.868 110 V CB 1.038 32.970 31.823 0.183 0.000 0.982 110 V HN 0.345 nan 8.190 nan 0.000 0.443 111 I N 5.818 126.540 120.570 0.255 0.000 2.474 111 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 111 I C -0.676 175.651 176.117 0.350 0.000 1.005 111 I CA -0.275 61.203 61.300 0.298 0.000 1.113 111 I CB 1.886 40.069 38.000 0.305 0.000 1.289 111 I HN 0.313 nan 8.210 nan 0.000 0.436 112 I N 4.231 125.007 120.570 0.344 0.000 2.533 112 I HA 0.676 4.846 4.170 -0.000 0.000 0.290 112 I C 0.037 176.390 176.117 0.393 0.000 1.056 112 I CA -0.314 61.196 61.300 0.349 0.000 1.057 112 I CB 1.728 39.916 38.000 0.313 0.000 1.240 112 I HN 0.680 nan 8.210 nan 0.000 0.423 113 G N 5.782 114.813 108.800 0.385 0.000 2.706 113 G HA2 0.738 4.698 3.960 -0.000 0.000 0.297 113 G HA3 0.738 4.698 3.960 -0.000 0.000 0.297 113 G C -1.956 173.202 174.900 0.430 0.000 1.403 113 G CA -0.401 44.933 45.100 0.390 0.000 0.954 113 G HN 0.564 nan 8.290 nan 0.000 0.500 114 Y N -1.429 119.034 120.300 0.271 0.000 2.677 114 Y HA 0.824 5.374 4.550 -0.000 0.000 0.334 114 Y C -0.231 175.776 175.900 0.178 0.000 1.196 114 Y CA -1.077 57.133 58.100 0.183 0.000 1.059 114 Y CB 0.991 39.533 38.460 0.136 0.000 1.315 114 Y HN 0.831 nan 8.280 nan 0.000 0.455 115 T N -0.481 114.187 114.554 0.189 0.000 2.950 115 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 115 T C -1.204 173.491 174.700 -0.009 0.000 1.035 115 T CA -0.906 61.211 62.100 0.027 0.000 1.028 115 T CB 2.175 71.068 68.868 0.041 0.000 1.109 115 T HN 0.938 nan 8.240 nan 0.000 0.514 116 K N 1.069 121.336 120.400 -0.223 0.000 2.553 116 K HA 0.352 4.672 4.320 -0.000 0.000 0.250 116 K C -1.257 175.213 176.600 -0.216 0.000 0.953 116 K CA -0.489 55.672 56.287 -0.210 0.000 0.800 116 K CB 2.191 34.511 32.500 -0.301 0.000 1.243 116 K HN 0.739 nan 8.250 nan 0.000 0.435 117 E N 2.683 122.830 120.200 -0.089 0.000 2.290 117 E HA 0.129 4.479 4.350 -0.000 0.000 0.277 117 E C -1.355 175.223 176.600 -0.036 0.000 1.035 117 E CA 0.207 56.575 56.400 -0.053 0.000 0.873 117 E CB 0.576 30.265 29.700 -0.018 0.000 1.029 117 E HN 0.507 nan 8.360 nan 0.000 0.419 118 N N 4.509 123.197 118.700 -0.019 0.000 2.616 118 N HA 0.322 5.062 4.740 -0.000 0.000 0.281 118 N C -2.930 172.600 175.510 0.034 0.000 1.145 118 N CA -1.498 51.568 53.050 0.027 0.000 0.919 118 N CB 1.281 39.813 38.487 0.075 0.000 1.509 118 N HN 0.229 nan 8.380 nan 0.000 0.537 119 P HA 0.175 nan 4.420 nan 0.000 0.271 119 P C -0.503 176.833 177.300 0.060 0.000 1.233 119 P CA -0.146 62.981 63.100 0.045 0.000 0.789 119 P CB 0.560 32.286 31.700 0.044 0.000 0.951 120 R N 2.256 122.802 120.500 0.076 0.000 2.623 120 R HA 0.096 4.436 4.340 -0.000 0.000 0.271 120 R C -1.501 174.842 176.300 0.071 0.000 1.043 120 R CA -0.976 55.183 56.100 0.098 0.000 1.083 120 R CB -0.491 29.893 30.300 0.140 0.000 0.974 120 R HN 0.449 nan 8.270 nan 0.000 0.436 121 P HA -0.006 nan 4.420 nan 0.000 0.231 121 P C 0.344 177.647 177.300 0.006 0.000 1.756 121 P CA 0.306 63.428 63.100 0.036 0.000 0.990 121 P CB 0.005 31.726 31.700 0.034 0.000 1.973 122 L N -0.091 121.140 121.223 0.015 0.000 2.131 122 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 122 L C 2.603 179.463 176.870 -0.017 0.000 1.092 122 L CA 1.420 56.261 54.840 0.002 0.000 0.759 122 L CB -0.663 41.402 42.059 0.011 0.000 0.903 122 L HN 0.218 nan 8.230 nan 0.000 0.435 123 E N 0.353 120.542 120.200 -0.017 0.000 2.106 123 E HA -0.199 4.150 4.350 -0.000 0.000 0.192 123 E C 1.813 178.382 176.600 -0.052 0.000 0.984 123 E CA 1.006 57.390 56.400 -0.026 0.000 0.806 123 E CB 0.198 29.889 29.700 -0.015 0.000 0.750 123 E HN 0.446 nan 8.360 nan 0.000 0.458 124 N N 0.337 118.990 118.700 -0.079 0.000 2.216 124 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 124 N C 1.843 177.279 175.510 -0.122 0.000 1.017 124 N CA 0.715 53.680 53.050 -0.141 0.000 0.861 124 N CB -0.147 38.187 38.487 -0.257 0.000 0.986 124 N HN 0.195 nan 8.380 nan 0.000 0.428 125 L N 0.520 121.688 121.223 -0.092 0.000 2.141 125 L HA -0.063 4.276 4.340 -0.000 0.000 0.209 125 L C 2.277 179.104 176.870 -0.071 0.000 1.094 125 L CA 1.027 55.816 54.840 -0.085 0.000 0.763 125 L CB -0.243 41.776 42.059 -0.067 0.000 0.908 125 L HN 0.240 nan 8.230 nan 0.000 0.437 126 E N 0.190 120.356 120.200 -0.056 0.000 2.024 126 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 126 E C 2.024 178.599 176.600 -0.043 0.000 0.974 126 E CA 0.649 57.022 56.400 -0.045 0.000 0.810 126 E CB 0.320 30.000 29.700 -0.034 0.000 0.775 126 E HN 0.212 nan 8.360 nan 0.000 0.453 127 K N -0.096 120.278 120.400 -0.043 0.000 2.186 127 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 127 K C 0.952 177.528 176.600 -0.040 0.000 1.052 127 K CA 0.866 57.131 56.287 -0.037 0.000 0.965 127 K CB 0.390 32.870 32.500 -0.034 0.000 0.746 127 K HN 0.314 nan 8.250 nan 0.000 0.457 128 G N 0.876 109.640 108.800 -0.060 0.000 2.661 128 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.685 128 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.685 128 G C -0.515 174.339 174.900 -0.076 0.000 1.298 128 G CA -0.432 44.633 45.100 -0.058 0.000 0.855 128 G HN 0.322 nan 8.290 nan 0.000 0.560 129 V N -3.279 116.596 119.914 -0.065 0.000 3.141 129 V HA 0.954 5.074 4.120 -0.000 0.000 0.312 129 V C 0.016 176.115 176.094 0.008 0.000 1.157 129 V CA -1.205 61.063 62.300 -0.054 0.000 1.041 129 V CB 1.971 33.717 31.823 -0.128 0.000 1.071 129 V HN 1.007 nan 8.190 nan 0.000 0.441 130 K N 1.086 121.507 120.400 0.035 0.000 2.110 130 K HA 0.874 5.194 4.320 -0.000 0.000 0.263 130 K C -0.332 176.298 176.600 0.051 0.000 0.975 130 K CA -0.103 56.201 56.287 0.028 0.000 0.895 130 K CB 1.909 34.419 32.500 0.017 0.000 1.060 130 K HN 1.162 nan 8.250 nan 0.000 0.448 131 A N 0.948 123.765 122.820 -0.004 0.000 2.530 131 A HA 0.727 5.047 4.320 -0.000 0.000 0.288 131 A C -1.044 176.473 177.584 -0.111 0.000 1.172 131 A CA -0.599 51.425 52.037 -0.022 0.000 0.733 131 A CB 2.147 21.130 19.000 -0.028 0.000 1.320 131 A HN 0.547 nan 8.150 nan 0.000 0.419 132 T N -0.426 114.056 114.554 -0.119 0.000 2.916 132 T HA 0.624 4.974 4.350 -0.000 0.000 0.305 132 T C -1.578 173.058 174.700 -0.107 0.000 1.119 132 T CA -0.325 61.691 62.100 -0.142 0.000 1.008 132 T CB 0.300 69.152 68.868 -0.026 0.000 1.129 132 T HN 0.374 nan 8.240 nan 0.000 0.480 133 F N 2.753 122.736 119.950 0.055 0.000 2.399 133 F HA 0.645 5.172 4.527 -0.000 0.000 0.342 133 F C 0.354 176.240 175.800 0.143 0.000 1.106 133 F CA -0.500 57.556 58.000 0.094 0.000 1.196 133 F CB 1.275 40.284 39.000 0.015 0.000 1.163 133 F HN 0.217 nan 8.300 nan 0.000 0.547 134 V N 1.848 122.001 119.914 0.399 0.000 2.808 134 V HA 0.273 4.393 4.120 -0.000 0.000 0.308 134 V C -0.525 175.549 176.094 -0.033 0.000 1.099 134 V CA -1.154 61.254 62.300 0.181 0.000 0.920 134 V CB 1.956 33.836 31.823 0.095 0.000 1.014 134 V HN 0.614 nan 8.190 nan 0.000 0.425 135 E N 2.489 122.573 120.200 -0.194 0.000 2.384 135 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 135 E C -0.412 176.031 176.600 -0.262 0.000 1.012 135 E CA 0.053 56.164 56.400 -0.481 0.000 0.901 135 E CB 0.700 30.247 29.700 -0.256 0.000 0.967 135 E HN 0.642 nan 8.360 nan 0.000 0.435 136 D N 4.325 124.556 120.400 -0.282 0.000 2.365 136 D HA 0.066 4.705 4.640 -0.000 0.000 0.237 136 D C 0.399 176.649 176.300 -0.083 0.000 1.190 136 D CA -0.207 53.712 54.000 -0.136 0.000 0.867 136 D CB 0.190 40.914 40.800 -0.126 0.000 1.050 136 D HN 0.573 nan 8.370 nan 0.000 0.491 137 I N 0.620 121.164 120.570 -0.044 0.000 3.891 137 I HA 0.298 4.467 4.170 -0.000 0.000 0.331 137 I C 0.618 176.752 176.117 0.029 0.000 1.406 137 I CA -0.693 60.599 61.300 -0.013 0.000 1.139 137 I CB 0.159 38.151 38.000 -0.013 0.000 1.056 137 I HN -0.112 nan 8.210 nan 0.000 0.399 138 R N 1.861 122.391 120.500 0.051 0.000 2.652 138 R HA 0.209 4.549 4.340 -0.000 0.000 0.271 138 R C -0.073 176.358 176.300 0.218 0.000 1.129 138 R CA -0.650 55.530 56.100 0.133 0.000 1.200 138 R CB 0.348 30.736 30.300 0.148 0.000 1.146 138 R HN 0.448 nan 8.270 nan 0.000 0.581 139 W N 1.427 122.720 121.300 -0.011 0.000 1.975 139 W HA 0.071 4.731 4.660 0.000 0.000 0.359 139 W C -0.130 176.381 176.519 -0.013 0.000 1.363 139 W CA -0.677 56.664 57.345 -0.006 0.000 1.376 139 W CB -0.254 29.211 29.460 0.008 0.000 1.231 139 W HN 0.431 nan 8.180 nan 0.000 0.641 140 L N 2.051 123.195 121.223 -0.131 0.000 2.653 140 L HA 0.194 4.534 4.340 -0.000 0.000 0.232 140 L C 1.035 177.577 176.870 -0.547 0.000 1.169 140 L CA 0.116 54.790 54.840 -0.276 0.000 0.951 140 L CB -0.536 41.433 42.059 -0.151 0.000 1.181 140 L HN 0.217 nan 8.230 nan 0.000 0.460 141 R N -0.697 119.113 120.500 -1.150 0.000 3.026 141 R HA 0.213 4.553 4.340 -0.000 0.000 0.317 141 R C 0.513 176.383 176.300 -0.717 0.000 1.278 141 R CA -0.169 55.344 56.100 -0.978 0.000 1.407 141 R CB 0.011 29.570 30.300 -1.236 0.000 1.368 141 R HN 0.138 nan 8.270 nan 0.000 0.612 142 C N 0.856 119.926 119.300 -0.384 0.000 2.491 142 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 142 C C 1.966 176.919 174.990 -0.061 0.000 1.455 142 C CA 0.539 59.500 59.018 -0.095 0.000 1.758 142 C CB -0.569 27.134 27.740 -0.062 0.000 1.745 142 C HN 0.596 nan 8.230 nan 0.000 0.558 143 D N 0.797 121.127 120.400 -0.116 0.000 2.312 143 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 143 D C 0.598 176.875 176.300 -0.038 0.000 0.964 143 D CA 0.665 54.620 54.000 -0.075 0.000 0.877 143 D CB -0.084 40.663 40.800 -0.089 0.000 0.924 143 D HN 0.418 nan 8.370 nan 0.000 0.515 144 I N 0.870 121.438 120.570 -0.003 0.000 2.365 144 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 144 I C 0.710 176.887 176.117 0.101 0.000 1.004 144 I CA -0.655 60.683 61.300 0.064 0.000 1.311 144 I CB 1.415 39.505 38.000 0.150 0.000 1.401 144 I HN -0.274 nan 8.210 nan 0.000 0.491 145 K N 6.096 126.511 120.400 0.024 0.000 2.180 145 K HA 0.192 4.512 4.320 -0.000 0.000 0.250 145 K C 0.003 176.642 176.600 0.064 0.000 1.135 145 K CA -0.244 56.025 56.287 -0.031 0.000 1.037 145 K CB 0.283 32.637 32.500 -0.242 0.000 1.624 145 K HN 0.784 nan 8.250 nan 0.000 0.382 146 S N 1.920 117.749 115.700 0.214 0.000 2.730 146 S HA 0.295 4.765 4.470 -0.000 0.000 0.284 146 S C 1.008 175.774 174.600 0.278 0.000 1.153 146 S CA -0.931 57.408 58.200 0.232 0.000 0.995 146 S CB 0.843 64.162 63.200 0.199 0.000 1.058 146 S HN 0.506 nan 8.310 nan 0.000 0.552 147 L N 0.334 121.660 121.223 0.171 0.000 2.599 147 L HA 0.163 4.503 4.340 -0.000 0.000 0.230 147 L C 0.764 177.628 176.870 -0.010 0.000 1.141 147 L CA 0.213 55.099 54.840 0.077 0.000 0.877 147 L CB -0.787 41.309 42.059 0.062 0.000 1.009 147 L HN 0.661 nan 8.230 nan 0.000 0.447 148 N N 1.407 120.065 118.700 -0.070 0.000 2.671 148 N HA 0.109 4.849 4.740 -0.000 0.000 0.274 148 N C 0.360 175.795 175.510 -0.124 0.000 1.188 148 N CA -0.074 52.866 53.050 -0.184 0.000 1.065 148 N CB 0.433 38.649 38.487 -0.452 0.000 1.415 148 N HN 0.331 nan 8.380 nan 0.000 0.511 149 L N 1.938 123.120 121.223 -0.068 0.000 2.910 149 L HA 0.101 4.440 4.340 -0.000 0.000 0.252 149 L C 1.513 178.358 176.870 -0.042 0.000 1.195 149 L CA -0.111 54.712 54.840 -0.028 0.000 1.003 149 L CB 0.255 42.304 42.059 -0.017 0.000 1.328 149 L HN 0.407 nan 8.230 nan 0.000 0.540 150 L N 0.588 121.773 121.223 -0.064 0.000 2.093 150 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 150 L C 2.291 179.140 176.870 -0.036 0.000 1.085 150 L CA 1.909 56.716 54.840 -0.055 0.000 0.755 150 L CB -0.852 41.167 42.059 -0.066 0.000 0.904 150 L HN 0.214 nan 8.230 nan 0.000 0.435 151 G N -1.139 107.646 108.800 -0.026 0.000 2.422 151 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 151 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 151 G C 1.557 176.456 174.900 -0.002 0.000 1.146 151 G CA 0.775 45.871 45.100 -0.007 0.000 0.769 151 G HN 0.579 nan 8.290 nan 0.000 0.547 152 A N -0.126 122.696 122.820 0.004 0.000 1.970 152 A HA 0.258 4.577 4.320 -0.000 0.000 0.216 152 A C 2.545 180.122 177.584 -0.011 0.000 1.170 152 A CA 1.334 53.375 52.037 0.007 0.000 0.645 152 A CB -0.355 18.661 19.000 0.026 0.000 0.816 152 A HN 0.210 nan 8.150 nan 0.000 0.447 153 V N 0.346 120.245 119.914 -0.024 0.000 2.295 153 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 153 V C 2.554 178.630 176.094 -0.031 0.000 1.049 153 V CA 2.087 64.364 62.300 -0.038 0.000 1.024 153 V CB -0.694 31.100 31.823 -0.048 0.000 0.648 153 V HN 0.587 nan 8.190 nan 0.000 0.447 154 L N -0.188 121.022 121.223 -0.022 0.000 2.093 154 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 154 L C 2.700 179.568 176.870 -0.003 0.000 1.085 154 L CA 1.387 56.219 54.840 -0.013 0.000 0.755 154 L CB -0.823 41.228 42.059 -0.013 0.000 0.904 154 L HN 0.341 nan 8.230 nan 0.000 0.435 155 A N -0.048 122.771 122.820 -0.001 0.000 1.898 155 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 155 A C 2.430 180.020 177.584 0.011 0.000 1.181 155 A CA 1.599 53.642 52.037 0.010 0.000 0.620 155 A CB -0.397 18.610 19.000 0.013 0.000 0.819 155 A HN 0.240 nan 8.150 nan 0.000 0.442 156 K N -0.880 119.517 120.400 -0.005 0.000 2.148 156 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 156 K C 2.274 178.877 176.600 0.005 0.000 1.050 156 K CA 1.671 57.949 56.287 -0.016 0.000 0.942 156 K CB -0.067 32.402 32.500 -0.051 0.000 0.724 156 K HN 0.466 nan 8.250 nan 0.000 0.446 157 Q N 1.402 121.201 119.800 -0.001 0.000 2.119 157 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 157 Q C 1.707 177.743 176.000 0.061 0.000 0.972 157 Q CA 1.880 57.696 55.803 0.022 0.000 0.847 157 Q CB -0.060 28.676 28.738 -0.003 0.000 0.903 157 Q HN 0.362 nan 8.270 nan 0.000 0.433 158 E N -0.832 119.392 120.200 0.040 0.000 2.058 158 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 158 E C 1.757 178.386 176.600 0.049 0.000 0.997 158 E CA 1.187 57.612 56.400 0.042 0.000 0.801 158 E CB -0.284 29.437 29.700 0.035 0.000 0.746 158 E HN 0.455 nan 8.360 nan 0.000 0.450 159 A N 0.294 123.144 122.820 0.050 0.000 1.883 159 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 159 A C 2.014 179.638 177.584 0.066 0.000 1.186 159 A CA 2.064 54.130 52.037 0.049 0.000 0.624 159 A CB -1.041 17.983 19.000 0.038 0.000 0.822 159 A HN 0.532 nan 8.150 nan 0.000 0.444 160 H N -0.374 118.688 119.070 -0.013 0.000 2.421 160 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 160 H C 1.892 177.221 175.328 0.002 0.000 1.087 160 H CA 1.825 57.868 56.048 -0.008 0.000 1.330 160 H CB -0.044 29.705 29.762 -0.022 0.000 1.388 160 H HN 0.626 nan 8.280 nan 0.000 0.526 161 E N -0.040 120.192 120.200 0.053 0.000 2.204 161 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 161 E C 1.283 177.866 176.600 -0.028 0.000 0.989 161 E CA 0.786 57.188 56.400 0.003 0.000 0.824 161 E CB 0.181 29.903 29.700 0.037 0.000 0.756 161 E HN 0.399 nan 8.360 nan 0.000 0.477 162 K N -0.613 119.777 120.400 -0.017 0.000 2.437 162 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 162 K C 0.679 177.258 176.600 -0.034 0.000 1.024 162 K CA 0.402 56.679 56.287 -0.017 0.000 1.148 162 K CB 0.800 33.301 32.500 0.000 0.000 0.860 162 K HN 0.188 nan 8.250 nan 0.000 0.515 163 G N 0.704 109.460 108.800 -0.074 0.000 2.153 163 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 163 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 163 G C 0.191 175.076 174.900 -0.024 0.000 0.994 163 G CA 0.064 45.117 45.100 -0.078 0.000 0.698 163 G HN 0.363 nan 8.290 nan 0.000 0.521 164 C N -1.237 118.065 119.300 0.002 0.000 2.364 164 C HA 0.584 5.044 4.460 -0.000 0.000 0.356 164 C C 1.564 176.626 174.990 0.120 0.000 1.201 164 C CA -0.008 59.045 59.018 0.058 0.000 2.227 164 C CB 0.968 28.732 27.740 0.039 0.000 2.387 164 C HN 0.415 nan 8.230 nan 0.000 0.546 165 Y N 0.719 121.035 120.300 0.027 0.000 2.365 165 Y HA 0.132 4.682 4.550 -0.000 0.000 0.293 165 Y C 0.973 176.909 175.900 0.060 0.000 1.119 165 Y CA 1.532 59.664 58.100 0.053 0.000 1.203 165 Y CB 0.180 38.667 38.460 0.045 0.000 1.026 165 Y HN 0.784 nan 8.280 nan 0.000 0.549 166 E N 0.086 120.349 120.200 0.105 0.000 2.390 166 E HA 0.612 4.961 4.350 -0.000 0.000 0.277 166 E C -1.666 174.959 176.600 0.042 0.000 0.939 166 E CA -0.749 55.669 56.400 0.030 0.000 0.769 166 E CB 1.743 31.524 29.700 0.135 0.000 1.251 166 E HN 0.151 nan 8.360 nan 0.000 0.450 167 A N 4.193 127.031 122.820 0.030 0.000 2.260 167 A HA 0.627 4.947 4.320 -0.000 0.000 0.314 167 A C -0.526 177.104 177.584 0.077 0.000 1.257 167 A CA -0.562 51.504 52.037 0.048 0.000 0.871 167 A CB 0.062 19.089 19.000 0.045 0.000 1.166 167 A HN 0.591 nan 8.150 nan 0.000 0.522 168 I N 3.825 124.464 120.570 0.114 0.000 2.315 168 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 168 I C -0.288 175.996 176.117 0.279 0.000 1.006 168 I CA -0.098 61.314 61.300 0.187 0.000 1.265 168 I CB 1.023 39.157 38.000 0.223 0.000 1.387 168 I HN 0.529 nan 8.210 nan 0.000 0.475 169 L N 6.870 128.189 121.223 0.161 0.000 2.379 169 L HA 0.517 4.856 4.340 -0.000 0.000 0.269 169 L C -0.462 176.472 176.870 0.107 0.000 1.084 169 L CA -0.709 54.190 54.840 0.099 0.000 0.802 169 L CB 0.921 42.981 42.059 0.002 0.000 1.175 169 L HN 0.671 nan 8.230 nan 0.000 0.448 170 H N -0.829 118.220 119.070 -0.036 0.000 2.974 170 H HA 0.540 5.096 4.556 -0.000 0.000 0.366 170 H C -1.367 173.913 175.328 -0.080 0.000 1.155 170 H CA -1.136 54.854 56.048 -0.097 0.000 1.186 170 H CB 1.144 30.799 29.762 -0.179 0.000 1.799 170 H HN 0.373 nan 8.280 nan 0.000 0.541 171 R N 2.380 122.851 120.500 -0.048 0.000 2.246 171 R HA 0.264 4.604 4.340 -0.000 0.000 0.332 171 R C -0.558 175.749 176.300 0.011 0.000 0.974 171 R CA -0.739 55.325 56.100 -0.060 0.000 0.837 171 R CB 0.367 30.639 30.300 -0.046 0.000 1.145 171 R HN 0.959 nan 8.270 nan 0.000 0.467 172 N N 2.639 121.355 118.700 0.027 0.000 2.714 172 N HA -0.286 4.454 4.740 -0.000 0.000 0.252 172 N C -0.758 174.797 175.510 0.075 0.000 1.014 172 N CA 0.715 53.800 53.050 0.058 0.000 0.735 172 N CB -0.862 37.638 38.487 0.023 0.000 0.924 172 N HN 0.840 nan 8.380 nan 0.000 0.540 173 N N -3.564 115.238 118.700 0.169 0.000 2.863 173 N HA -0.176 4.564 4.740 -0.000 0.000 0.245 173 N C -1.046 174.410 175.510 -0.090 0.000 1.001 173 N CA 1.697 54.716 53.050 -0.052 0.000 0.901 173 N CB -0.812 37.623 38.487 -0.086 0.000 1.124 173 N HN 0.374 nan 8.380 nan 0.000 0.582 174 T N 1.029 115.573 114.554 -0.016 0.000 2.728 174 T HA 0.410 4.759 4.350 -0.000 0.000 0.296 174 T C 0.505 175.168 174.700 -0.062 0.000 0.940 174 T CA -0.478 61.592 62.100 -0.050 0.000 1.013 174 T CB 1.360 70.222 68.868 -0.010 0.000 0.912 174 T HN -0.020 nan 8.240 nan 0.000 0.484 175 V N 5.106 124.914 119.914 -0.177 0.000 2.599 175 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 175 V C 1.614 177.588 176.094 -0.201 0.000 1.034 175 V CA 0.678 62.860 62.300 -0.196 0.000 1.115 175 V CB 0.596 32.200 31.823 -0.365 0.000 0.934 175 V HN 1.158 nan 8.190 nan 0.000 0.485 176 T N 2.114 116.559 114.554 -0.181 0.000 3.348 176 T HA 0.317 4.667 4.350 -0.000 0.000 0.233 176 T C 0.290 174.823 174.700 -0.278 0.000 0.960 176 T CA 0.304 62.195 62.100 -0.348 0.000 1.343 176 T CB 0.322 68.982 68.868 -0.347 0.000 1.068 176 T HN 0.781 nan 8.240 nan 0.000 0.410 177 E N -0.027 120.078 120.200 -0.159 0.000 2.435 177 E HA 0.596 4.945 4.350 -0.000 0.000 0.272 177 E C -0.475 176.116 176.600 -0.015 0.000 1.031 177 E CA -1.375 54.969 56.400 -0.093 0.000 0.872 177 E CB 0.694 30.336 29.700 -0.097 0.000 1.588 177 E HN 0.431 nan 8.360 nan 0.000 0.460 178 G N -0.294 108.518 108.800 0.020 0.000 2.547 178 G HA2 0.293 4.253 3.960 -0.000 0.000 0.291 178 G HA3 0.293 4.253 3.960 -0.000 0.000 0.291 178 G C 0.775 175.697 174.900 0.035 0.000 1.211 178 G CA -0.039 45.090 45.100 0.049 0.000 0.950 178 G HN 0.550 nan 8.290 nan 0.000 0.504 179 S N -1.485 114.235 115.700 0.033 0.000 2.419 179 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 179 S C 1.440 176.059 174.600 0.031 0.000 1.016 179 S CA 1.490 59.705 58.200 0.024 0.000 0.974 179 S CB -0.123 63.083 63.200 0.009 0.000 0.786 179 S HN 1.221 nan 8.310 nan 0.000 0.492 180 S N 0.036 115.756 115.700 0.034 0.000 3.025 180 S HA 0.536 5.006 4.470 -0.000 0.000 0.251 180 S C -0.176 174.468 174.600 0.073 0.000 0.954 180 S CA -0.104 58.128 58.200 0.053 0.000 1.092 180 S CB 0.036 63.258 63.200 0.036 0.000 1.079 180 S HN 0.821 nan 8.310 nan 0.000 0.543 181 S N 0.575 116.321 115.700 0.077 0.000 2.615 181 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 181 S C -1.628 173.022 174.600 0.082 0.000 1.161 181 S CA -0.887 57.378 58.200 0.109 0.000 0.817 181 S CB 0.938 64.228 63.200 0.149 0.000 1.131 181 S HN 0.168 nan 8.310 nan 0.000 0.467 182 N N -0.050 118.712 118.700 0.103 0.000 2.489 182 N HA 0.626 5.366 4.740 -0.000 0.000 0.284 182 N C -1.193 174.335 175.510 0.030 0.000 1.158 182 N CA -0.368 52.694 53.050 0.019 0.000 0.965 182 N CB 1.774 40.259 38.487 -0.003 0.000 1.195 182 N HN 0.540 nan 8.380 nan 0.000 0.506 183 V N 2.178 122.033 119.914 -0.099 0.000 2.540 183 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 183 V C -0.828 175.179 176.094 -0.145 0.000 1.035 183 V CA -0.608 61.684 62.300 -0.013 0.000 0.873 183 V CB 0.882 32.745 31.823 0.066 0.000 0.992 183 V HN 0.448 nan 8.190 nan 0.000 0.428 184 F N 1.748 121.602 119.950 -0.160 0.000 2.532 184 F HA 0.836 5.363 4.527 -0.000 0.000 0.321 184 F C 0.686 176.334 175.800 -0.253 0.000 1.089 184 F CA -0.490 57.344 58.000 -0.276 0.000 0.926 184 F CB 2.432 40.863 39.000 -0.949 0.000 1.168 184 F HN 0.589 nan 8.300 nan 0.000 0.459 185 G N 2.552 111.344 108.800 -0.014 0.000 2.542 185 G HA2 0.734 4.693 3.960 -0.000 0.000 0.311 185 G HA3 0.734 4.693 3.960 -0.000 0.000 0.311 185 G C -1.527 173.357 174.900 -0.026 0.000 1.298 185 G CA -0.645 44.326 45.100 -0.215 0.000 0.973 185 G HN 0.551 nan 8.290 nan 0.000 0.487 186 I N 1.018 121.600 120.570 0.019 0.000 2.406 186 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 186 I C -0.507 175.637 176.117 0.045 0.000 0.999 186 I CA -0.923 60.412 61.300 0.057 0.000 1.124 186 I CB 2.377 40.429 38.000 0.088 0.000 1.289 186 I HN 0.252 nan 8.210 nan 0.000 0.441 187 K N 5.291 125.743 120.400 0.087 0.000 2.601 187 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 187 K C -0.967 175.666 176.600 0.054 0.000 0.966 187 K CA -0.307 56.020 56.287 0.067 0.000 0.827 187 K CB 0.694 33.216 32.500 0.037 0.000 1.178 187 K HN 0.488 nan 8.250 nan 0.000 0.437 188 D N 3.828 124.243 120.400 0.026 0.000 2.699 188 D HA -0.178 4.461 4.640 -0.000 0.000 0.239 188 D C 0.638 176.888 176.300 -0.083 0.000 1.136 188 D CA 1.987 55.997 54.000 0.017 0.000 0.668 188 D CB -1.185 39.634 40.800 0.033 0.000 1.060 188 D HN 1.051 nan 8.370 nan 0.000 0.429 189 G N -1.004 107.643 108.800 -0.256 0.000 2.184 189 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 189 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 189 G C 0.400 174.891 174.900 -0.682 0.000 0.975 189 G CA 0.427 45.081 45.100 -0.743 0.000 0.642 189 G HN 0.562 nan 8.290 nan 0.000 0.536 190 I N 0.402 120.742 120.570 -0.383 0.000 2.392 190 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 190 I C 0.192 176.077 176.117 -0.386 0.000 0.985 190 I CA -1.165 59.903 61.300 -0.387 0.000 1.221 190 I CB 1.645 39.431 38.000 -0.356 0.000 1.366 190 I HN 0.035 nan 8.210 nan 0.000 0.467 191 L N 7.461 128.462 121.223 -0.370 0.000 2.276 191 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 191 L C -1.241 175.455 176.870 -0.290 0.000 1.061 191 L CA 0.190 54.924 54.840 -0.177 0.000 0.807 191 L CB 0.156 42.197 42.059 -0.030 0.000 1.177 191 L HN 0.298 nan 8.230 nan 0.000 0.429 192 Y N 2.991 123.339 120.300 0.079 0.000 2.429 192 Y HA 0.739 5.288 4.550 -0.000 0.000 0.342 192 Y C 0.396 176.434 175.900 0.229 0.000 1.004 192 Y CA -0.556 57.612 58.100 0.112 0.000 1.075 192 Y CB 2.373 40.843 38.460 0.017 0.000 1.214 192 Y HN 0.586 nan 8.280 nan 0.000 0.455 193 T N 0.905 115.653 114.554 0.324 0.000 2.830 193 T HA 0.134 4.484 4.350 -0.000 0.000 0.322 193 T C -1.820 172.896 174.700 0.027 0.000 1.501 193 T CA -0.697 61.444 62.100 0.068 0.000 1.036 193 T CB 0.730 69.327 68.868 -0.452 0.000 1.379 193 T HN 0.729 nan 8.240 nan 0.000 0.493 194 H N 3.683 122.643 119.070 -0.183 0.000 2.815 194 H HA 0.304 4.860 4.556 -0.000 0.000 0.350 194 H C -2.224 173.037 175.328 -0.111 0.000 1.080 194 H CA -1.052 54.898 56.048 -0.163 0.000 1.433 194 H CB 1.250 30.880 29.762 -0.220 0.000 1.432 194 H HN 0.329 nan 8.280 nan 0.000 0.592 195 P HA 0.049 nan 4.420 nan 0.000 0.271 195 P C -1.017 176.359 177.300 0.126 0.000 1.218 195 P CA -0.439 62.657 63.100 -0.007 0.000 0.780 195 P CB 0.513 32.156 31.700 -0.095 0.000 0.901 196 A N 3.431 126.283 122.820 0.052 0.000 2.797 196 A HA 0.179 4.499 4.320 -0.000 0.000 0.296 196 A C 0.833 178.430 177.584 0.022 0.000 1.580 196 A CA -0.430 51.628 52.037 0.035 0.000 1.277 196 A CB -1.403 17.603 19.000 0.010 0.000 1.101 196 A HN 0.722 nan 8.150 nan 0.000 0.562 197 N N 0.917 119.640 118.700 0.039 0.000 3.124 197 N HA 0.189 4.929 4.740 -0.000 0.000 0.350 197 N C 0.647 176.135 175.510 -0.035 0.000 1.411 197 N CA -0.529 52.525 53.050 0.005 0.000 0.729 197 N CB 0.273 38.777 38.487 0.028 0.000 1.379 197 N HN 0.331 nan 8.380 nan 0.000 0.599 198 N N -0.150 118.512 118.700 -0.063 0.000 2.550 198 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 198 N C 0.904 176.330 175.510 -0.139 0.000 1.110 198 N CA 0.864 53.842 53.050 -0.120 0.000 0.912 198 N CB -0.188 38.209 38.487 -0.150 0.000 0.968 198 N HN 0.489 nan 8.380 nan 0.000 0.448 199 M N 0.896 120.429 119.600 -0.112 0.000 2.492 199 M HA 0.232 4.712 4.480 -0.000 0.000 0.262 199 M C 1.228 177.393 176.300 -0.225 0.000 1.090 199 M CA 0.423 55.623 55.300 -0.168 0.000 1.110 199 M CB -0.505 31.973 32.600 -0.204 0.000 1.407 199 M HN 0.281 nan 8.290 nan 0.000 0.470 200 I N -3.255 117.202 120.570 -0.188 0.000 3.174 200 I HA 0.580 4.750 4.170 -0.000 0.000 0.313 200 I C -0.985 175.078 176.117 -0.090 0.000 1.155 200 I CA -1.468 59.732 61.300 -0.166 0.000 0.977 200 I CB 1.922 39.795 38.000 -0.212 0.000 1.248 200 I HN -0.186 nan 8.210 nan 0.000 0.453 201 L N 2.516 123.702 121.223 -0.063 0.000 2.305 201 L HA 0.389 4.729 4.340 -0.000 0.000 0.281 201 L C 0.194 177.043 176.870 -0.036 0.000 1.085 201 L CA 0.063 54.880 54.840 -0.040 0.000 0.813 201 L CB 0.841 42.886 42.059 -0.023 0.000 1.157 201 L HN 0.679 nan 8.230 nan 0.000 0.436 202 K N 4.336 124.717 120.400 -0.032 0.000 2.127 202 K HA 0.311 4.631 4.320 -0.000 0.000 0.261 202 K C 0.148 176.741 176.600 -0.012 0.000 1.129 202 K CA -0.160 56.115 56.287 -0.019 0.000 0.993 202 K CB -0.258 32.230 32.500 -0.020 0.000 1.410 202 K HN 0.922 nan 8.250 nan 0.000 0.380 203 G N 3.029 111.839 108.800 0.016 0.000 2.432 203 G HA2 0.025 3.985 3.960 -0.000 0.000 0.239 203 G HA3 0.025 3.985 3.960 -0.000 0.000 0.239 203 G C 0.947 175.877 174.900 0.049 0.000 1.291 203 G CA -0.472 44.653 45.100 0.041 0.000 0.863 203 G HN 0.679 nan 8.290 nan 0.000 0.560 204 I N 1.122 121.694 120.570 0.003 0.000 2.353 204 I HA -0.138 4.031 4.170 -0.000 0.000 0.248 204 I C 2.848 179.048 176.117 0.138 0.000 1.119 204 I CA 1.209 62.499 61.300 -0.016 0.000 1.417 204 I CB -0.179 37.675 38.000 -0.242 0.000 1.078 204 I HN 0.504 nan 8.210 nan 0.000 0.421 205 T N 0.514 115.209 114.554 0.235 0.000 2.788 205 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 205 T C 1.997 176.892 174.700 0.326 0.000 1.044 205 T CA 1.121 63.425 62.100 0.341 0.000 1.139 205 T CB -0.340 68.718 68.868 0.315 0.000 0.867 205 T HN 0.317 nan 8.240 nan 0.000 0.454 206 R N 1.171 121.871 120.500 0.334 0.000 2.096 206 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 206 R C 1.563 178.087 176.300 0.373 0.000 1.139 206 R CA 2.090 58.471 56.100 0.468 0.000 0.952 206 R CB -0.352 30.131 30.300 0.305 0.000 0.854 206 R HN 0.286 nan 8.270 nan 0.000 0.436 207 D N -0.274 120.263 120.400 0.229 0.000 2.234 207 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 207 D C 1.930 178.332 176.300 0.169 0.000 0.962 207 D CA 0.651 54.754 54.000 0.171 0.000 0.855 207 D CB 0.062 40.919 40.800 0.095 0.000 0.951 207 D HN 0.095 nan 8.370 nan 0.000 0.500 208 V N 0.507 120.545 119.914 0.206 0.000 2.427 208 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 208 V C 2.543 178.779 176.094 0.237 0.000 1.051 208 V CA 0.931 63.368 62.300 0.229 0.000 1.048 208 V CB -0.229 31.810 31.823 0.360 0.000 0.666 208 V HN 0.066 nan 8.190 nan 0.000 0.456 209 V N -0.248 119.809 119.914 0.237 0.000 2.427 209 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 209 V C 2.134 178.283 176.094 0.092 0.000 1.051 209 V CA 1.888 64.263 62.300 0.125 0.000 1.048 209 V CB -0.340 31.466 31.823 -0.028 0.000 0.666 209 V HN 0.445 nan 8.190 nan 0.000 0.456 210 I N 0.299 120.963 120.570 0.158 0.000 2.315 210 I HA -0.209 3.960 4.170 -0.000 0.000 0.248 210 I C 2.635 178.813 176.117 0.102 0.000 1.117 210 I CA 1.309 62.698 61.300 0.149 0.000 1.404 210 I CB -0.546 37.569 38.000 0.192 0.000 1.071 210 I HN 0.295 nan 8.210 nan 0.000 0.419 211 A N 0.177 123.058 122.820 0.103 0.000 1.877 211 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 211 A C 2.468 180.096 177.584 0.074 0.000 1.186 211 A CA 1.861 53.945 52.037 0.079 0.000 0.620 211 A CB -1.278 17.767 19.000 0.077 0.000 0.822 211 A HN 0.526 nan 8.150 nan 0.000 0.443 212 C N -0.905 118.450 119.300 0.091 0.000 2.403 212 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 212 C C 3.302 178.335 174.990 0.072 0.000 1.248 212 C CA 0.911 59.979 59.018 0.084 0.000 1.762 212 C CB -1.462 26.344 27.740 0.111 0.000 2.014 212 C HN 0.696 nan 8.230 nan 0.000 0.486 213 A N 1.121 123.981 122.820 0.066 0.000 1.898 213 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 213 A C 1.822 179.436 177.584 0.049 0.000 1.181 213 A CA 1.958 54.030 52.037 0.058 0.000 0.620 213 A CB -0.832 18.190 19.000 0.036 0.000 0.819 213 A HN 0.774 nan 8.150 nan 0.000 0.442 214 N N -0.297 118.430 118.700 0.044 0.000 2.289 214 N HA -0.132 4.607 4.740 -0.000 0.000 0.184 214 N C 1.545 177.079 175.510 0.040 0.000 1.016 214 N CA 1.279 54.350 53.050 0.035 0.000 0.872 214 N CB -0.131 38.376 38.487 0.033 0.000 0.973 214 N HN 0.646 nan 8.380 nan 0.000 0.433 215 E N 0.584 120.812 120.200 0.047 0.000 2.216 215 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 215 E C 1.568 178.200 176.600 0.053 0.000 0.988 215 E CA 0.654 57.081 56.400 0.044 0.000 0.834 215 E CB 0.050 29.776 29.700 0.042 0.000 0.772 215 E HN 0.608 nan 8.360 nan 0.000 0.479 216 I N -1.861 118.753 120.570 0.074 0.000 3.875 216 I HA 0.154 4.324 4.170 -0.000 0.000 0.329 216 I C 0.291 176.481 176.117 0.122 0.000 1.295 216 I CA -0.174 61.186 61.300 0.101 0.000 1.129 216 I CB -0.140 37.944 38.000 0.139 0.000 1.008 216 I HN -0.007 nan 8.210 nan 0.000 0.413 217 N N 2.430 121.179 118.700 0.082 0.000 2.727 217 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 217 N C -0.264 175.280 175.510 0.056 0.000 1.040 217 N CA 0.267 53.354 53.050 0.062 0.000 0.712 217 N CB -0.426 38.098 38.487 0.062 0.000 0.912 217 N HN 0.646 nan 8.380 nan 0.000 0.545 218 M N 1.642 121.255 119.600 0.022 0.000 2.205 218 M HA 0.464 4.943 4.480 -0.000 0.000 0.344 218 M C -2.492 173.741 176.300 -0.111 0.000 1.085 218 M CA -1.643 53.601 55.300 -0.095 0.000 1.001 218 M CB 1.408 33.944 32.600 -0.107 0.000 1.626 218 M HN -0.071 nan 8.290 nan 0.000 0.442 219 P HA 0.176 nan 4.420 nan 0.000 0.271 219 P C -1.407 175.786 177.300 -0.177 0.000 1.216 219 P CA -0.354 62.662 63.100 -0.140 0.000 0.771 219 P CB 0.756 32.368 31.700 -0.148 0.000 0.864 220 V N 4.613 124.452 119.914 -0.126 0.000 2.487 220 V HA 0.371 4.490 4.120 -0.000 0.000 0.298 220 V C 0.019 176.036 176.094 -0.129 0.000 1.028 220 V CA -0.487 61.746 62.300 -0.111 0.000 0.860 220 V CB 1.672 33.491 31.823 -0.006 0.000 0.991 220 V HN 0.425 nan 8.190 nan 0.000 0.427 221 K N 3.540 123.816 120.400 -0.206 0.000 2.450 221 K HA 0.466 4.785 4.320 -0.000 0.000 0.257 221 K C -0.614 175.975 176.600 -0.018 0.000 0.953 221 K CA -0.461 55.746 56.287 -0.133 0.000 0.844 221 K CB 2.289 34.667 32.500 -0.204 0.000 1.103 221 K HN 0.642 nan 8.250 nan 0.000 0.429 222 E N 3.999 124.207 120.200 0.015 0.000 1.964 222 E HA 0.146 4.495 4.350 -0.000 0.000 0.264 222 E C -0.492 176.117 176.600 0.015 0.000 1.120 222 E CA -0.241 56.175 56.400 0.027 0.000 1.061 222 E CB -0.197 29.507 29.700 0.007 0.000 1.190 222 E HN 0.426 nan 8.360 nan 0.000 0.459 223 I N -1.239 119.382 120.570 0.085 0.000 2.582 223 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 223 I C -2.722 173.431 176.117 0.060 0.000 1.066 223 I CA -3.093 58.234 61.300 0.046 0.000 1.053 223 I CB 2.068 40.135 38.000 0.112 0.000 1.241 223 I HN -0.041 nan 8.210 nan 0.000 0.421 224 P HA 0.260 nan 4.420 nan 0.000 0.275 224 P C -1.168 176.127 177.300 -0.008 0.000 1.228 224 P CA 0.133 63.132 63.100 -0.169 0.000 0.786 224 P CB 0.558 32.068 31.700 -0.316 0.000 0.927 225 F N -1.021 118.902 119.950 -0.046 0.000 2.575 225 F HA 0.720 5.247 4.527 -0.000 0.000 0.330 225 F C 0.553 176.317 175.800 -0.061 0.000 1.056 225 F CA -1.101 56.849 58.000 -0.083 0.000 0.964 225 F CB 0.388 39.306 39.000 -0.136 0.000 1.258 225 F HN 0.311 nan 8.300 nan 0.000 0.484 226 T N -3.044 111.583 114.554 0.120 0.000 2.862 226 T HA 0.296 4.646 4.350 -0.000 0.000 0.276 226 T C 1.183 175.835 174.700 -0.081 0.000 0.974 226 T CA 0.148 62.237 62.100 -0.018 0.000 0.966 226 T CB 1.072 69.966 68.868 0.044 0.000 1.072 226 T HN 0.908 nan 8.240 nan 0.000 0.538 227 T N -1.297 112.993 114.554 -0.440 0.000 2.788 227 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 227 T C 1.566 176.017 174.700 -0.414 0.000 1.044 227 T CA 1.686 63.285 62.100 -0.835 0.000 1.139 227 T CB -1.033 66.883 68.868 -1.587 0.000 0.867 227 T HN 0.820 nan 8.240 nan 0.000 0.454 228 H N 1.542 120.530 119.070 -0.136 0.000 2.353 228 H HA 0.086 4.642 4.556 -0.000 0.000 0.300 228 H C 2.475 177.808 175.328 0.009 0.000 1.090 228 H CA 1.687 57.712 56.048 -0.038 0.000 1.327 228 H CB -0.167 29.566 29.762 -0.049 0.000 1.383 228 H HN 0.521 nan 8.280 nan 0.000 0.508 229 E N 0.421 120.696 120.200 0.124 0.000 2.152 229 E HA -0.055 4.294 4.350 -0.000 0.000 0.192 229 E C 2.384 178.998 176.600 0.025 0.000 0.983 229 E CA 0.559 56.990 56.400 0.052 0.000 0.818 229 E CB 0.003 29.720 29.700 0.028 0.000 0.758 229 E HN 0.502 nan 8.360 nan 0.000 0.467 230 A N 1.221 124.133 122.820 0.154 0.000 1.933 230 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 230 A C 2.126 179.788 177.584 0.130 0.000 1.175 230 A CA 1.051 53.199 52.037 0.185 0.000 0.628 230 A CB -0.558 18.744 19.000 0.504 0.000 0.814 230 A HN 0.159 nan 8.150 nan 0.000 0.444 231 L N -1.241 120.082 121.223 0.166 0.000 2.376 231 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 231 L C 1.998 178.905 176.870 0.062 0.000 1.133 231 L CA 1.107 56.021 54.840 0.123 0.000 0.816 231 L CB -0.210 41.938 42.059 0.149 0.000 0.933 231 L HN 0.342 nan 8.230 nan 0.000 0.449 232 K N -0.969 119.453 120.400 0.036 0.000 2.393 232 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 232 K C 0.559 177.148 176.600 -0.018 0.000 1.026 232 K CA -0.120 56.172 56.287 0.009 0.000 1.064 232 K CB 0.234 32.734 32.500 -0.000 0.000 0.833 232 K HN 0.124 nan 8.250 nan 0.000 0.521 233 M N 1.554 121.128 119.600 -0.043 0.000 2.240 233 M HA -0.048 4.432 4.480 -0.000 0.000 0.317 233 M C 0.660 176.961 176.300 0.002 0.000 1.087 233 M CA 0.748 56.014 55.300 -0.058 0.000 1.176 233 M CB 0.218 32.753 32.600 -0.108 0.000 1.439 233 M HN 0.010 nan 8.290 nan 0.000 0.452 234 D N 0.914 121.330 120.400 0.026 0.000 2.162 234 D HA 0.026 4.666 4.640 -0.000 0.000 0.203 234 D C 0.000 176.353 176.300 0.087 0.000 0.967 234 D CA 1.140 55.179 54.000 0.065 0.000 0.840 234 D CB 0.468 41.326 40.800 0.097 0.000 0.972 234 D HN 0.576 nan 8.370 nan 0.000 0.482 235 E N -0.330 119.928 120.200 0.097 0.000 2.408 235 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 235 E C -1.143 175.535 176.600 0.129 0.000 0.935 235 E CA -0.780 55.704 56.400 0.139 0.000 0.775 235 E CB 2.813 32.643 29.700 0.217 0.000 1.277 235 E HN -0.177 nan 8.360 nan 0.000 0.455 236 L N 2.788 124.113 121.223 0.170 0.000 2.472 236 L HA 0.620 4.960 4.340 -0.000 0.000 0.260 236 L C -1.776 175.256 176.870 0.269 0.000 0.963 236 L CA -0.625 54.297 54.840 0.136 0.000 0.829 236 L CB 1.671 43.784 42.059 0.089 0.000 1.348 236 L HN 0.745 nan 8.230 nan 0.000 0.408 237 F N 2.260 122.306 119.950 0.160 0.000 2.713 237 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 237 F C -1.040 174.895 175.800 0.225 0.000 1.141 237 F CA -1.137 56.947 58.000 0.140 0.000 0.939 237 F CB 1.186 40.230 39.000 0.074 0.000 1.325 237 F HN 0.221 nan 8.300 nan 0.000 0.453 238 V N -0.559 119.621 119.914 0.443 0.000 2.815 238 V HA 0.970 5.090 4.120 -0.000 0.000 0.314 238 V C -0.569 175.784 176.094 0.432 0.000 1.064 238 V CA -0.269 62.247 62.300 0.360 0.000 0.952 238 V CB 1.236 33.219 31.823 0.267 0.000 1.020 238 V HN 1.277 nan 8.190 nan 0.000 0.439 239 T N 0.048 114.832 114.554 0.383 0.000 2.876 239 T HA 0.892 5.242 4.350 -0.000 0.000 0.289 239 T C -0.325 174.517 174.700 0.237 0.000 1.014 239 T CA 0.085 62.376 62.100 0.318 0.000 0.986 239 T CB 1.450 70.568 68.868 0.417 0.000 1.021 239 T HN 2.062 nan 8.240 nan 0.000 0.458 240 S N 0.909 116.726 115.700 0.194 0.000 2.611 240 S HA 0.426 4.896 4.470 -0.000 0.000 0.268 240 S C 0.853 175.576 174.600 0.205 0.000 1.156 240 S CA -0.490 57.822 58.200 0.187 0.000 0.817 240 S CB 0.835 64.129 63.200 0.158 0.000 1.122 240 S HN 0.595 nan 8.310 nan 0.000 0.466 241 T N 1.626 116.317 114.554 0.229 0.000 2.778 241 T HA -0.090 4.259 4.350 -0.000 0.000 0.269 241 T C 1.896 176.717 174.700 0.202 0.000 1.050 241 T CA 2.497 64.762 62.100 0.274 0.000 1.137 241 T CB -0.843 68.160 68.868 0.224 0.000 0.860 241 T HN 0.960 nan 8.240 nan 0.000 0.468 242 T N -0.423 114.209 114.554 0.129 0.000 3.040 242 T HA 0.072 4.422 4.350 -0.000 0.000 0.252 242 T C 2.037 176.816 174.700 0.133 0.000 1.064 242 T CA 0.785 62.946 62.100 0.101 0.000 1.110 242 T CB -0.146 68.744 68.868 0.037 0.000 0.921 242 T HN 0.426 nan 8.240 nan 0.000 0.480 243 S N 0.314 116.105 115.700 0.151 0.000 2.556 243 S HA 0.261 4.731 4.470 -0.000 0.000 0.216 243 S C 0.724 175.359 174.600 0.058 0.000 0.970 243 S CA -0.033 58.255 58.200 0.147 0.000 0.912 243 S CB -0.239 63.112 63.200 0.252 0.000 0.790 243 S HN 0.663 nan 8.310 nan 0.000 0.504 244 E N 0.729 120.949 120.200 0.033 0.000 3.360 244 E HA -0.283 4.067 4.350 -0.000 0.000 0.397 244 E C -0.404 176.035 176.600 -0.268 0.000 1.549 244 E CA 1.848 58.134 56.400 -0.190 0.000 1.539 244 E CB -1.219 28.362 29.700 -0.199 0.000 1.621 244 E HN 0.522 nan 8.360 nan 0.000 0.465 245 I N 1.753 122.093 120.570 -0.384 0.000 2.388 245 I HA 0.187 4.357 4.170 -0.000 0.000 0.281 245 I C -0.491 175.512 176.117 -0.190 0.000 1.046 245 I CA -0.158 60.944 61.300 -0.330 0.000 1.187 245 I CB 1.274 38.906 38.000 -0.613 0.000 1.351 245 I HN 0.142 nan 8.210 nan 0.000 0.472 246 T N 7.322 121.864 114.554 -0.020 0.000 2.753 246 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 246 T C -2.419 172.314 174.700 0.056 0.000 0.981 246 T CA -1.374 60.710 62.100 -0.028 0.000 0.956 246 T CB 1.038 69.874 68.868 -0.053 0.000 0.936 246 T HN 0.201 nan 8.240 nan 0.000 0.463 247 P HA 0.133 nan 4.420 nan 0.000 0.265 247 P C -0.793 176.556 177.300 0.080 0.000 1.193 247 P CA -0.299 62.847 63.100 0.078 0.000 0.765 247 P CB 0.478 32.186 31.700 0.013 0.000 0.823 248 V N 5.515 125.505 119.914 0.126 0.000 2.328 248 V HA 0.179 4.299 4.120 -0.000 0.000 0.278 248 V C 1.393 177.522 176.094 0.059 0.000 1.021 248 V CA -0.136 62.213 62.300 0.083 0.000 0.838 248 V CB 0.680 32.561 31.823 0.098 0.000 0.999 248 V HN 0.512 nan 8.190 nan 0.000 0.447 249 I N 1.037 121.625 120.570 0.030 0.000 3.956 249 I HA 0.519 4.688 4.170 -0.000 0.000 0.333 249 I C 0.516 176.640 176.117 0.011 0.000 1.302 249 I CA 0.398 61.712 61.300 0.023 0.000 1.122 249 I CB 0.386 38.394 38.000 0.013 0.000 1.013 249 I HN 0.613 nan 8.210 nan 0.000 0.405 250 E N 1.720 121.919 120.200 -0.001 0.000 2.388 250 E HA 0.510 4.860 4.350 -0.000 0.000 0.289 250 E C -1.700 174.869 176.600 -0.051 0.000 0.944 250 E CA -0.617 55.772 56.400 -0.017 0.000 0.792 250 E CB 2.522 32.215 29.700 -0.011 0.000 1.239 250 E HN 0.270 nan 8.360 nan 0.000 0.412 251 I N 3.789 124.308 120.570 -0.086 0.000 2.439 251 I HA 0.241 4.410 4.170 -0.000 0.000 0.285 251 I C -0.670 175.364 176.117 -0.137 0.000 1.021 251 I CA -0.614 60.575 61.300 -0.185 0.000 1.091 251 I CB 1.684 39.469 38.000 -0.358 0.000 1.242 251 I HN 0.631 nan 8.210 nan 0.000 0.439 252 D N 5.480 125.812 120.400 -0.112 0.000 2.708 252 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 252 D C 1.145 177.435 176.300 -0.018 0.000 1.146 252 D CA 1.693 55.662 54.000 -0.052 0.000 0.662 252 D CB -0.742 40.037 40.800 -0.035 0.000 1.059 252 D HN 1.160 nan 8.370 nan 0.000 0.428 253 G N -0.714 108.075 108.800 -0.018 0.000 2.253 253 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.251 253 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.251 253 G C 0.360 175.260 174.900 -0.001 0.000 0.998 253 G CA 0.621 45.718 45.100 -0.005 0.000 0.621 253 G HN 0.463 nan 8.290 nan 0.000 0.524 254 K N 0.874 121.272 120.400 -0.003 0.000 2.227 254 K HA 0.565 4.885 4.320 -0.000 0.000 0.280 254 K C 0.693 177.295 176.600 0.002 0.000 1.041 254 K CA -0.581 55.711 56.287 0.007 0.000 0.905 254 K CB 1.194 33.706 32.500 0.021 0.000 1.068 254 K HN 0.233 nan 8.250 nan 0.000 0.470 255 L N 3.827 125.055 121.223 0.009 0.000 2.426 255 L HA 0.138 4.478 4.340 -0.000 0.000 0.271 255 L C 0.330 177.209 176.870 0.016 0.000 1.169 255 L CA -0.511 54.335 54.840 0.010 0.000 0.836 255 L CB 0.358 42.425 42.059 0.012 0.000 1.112 255 L HN 0.385 nan 8.230 nan 0.000 0.465 256 I N 4.647 125.228 120.570 0.019 0.000 2.308 256 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 256 I C 1.023 177.159 176.117 0.033 0.000 1.078 256 I CA 0.511 61.828 61.300 0.029 0.000 1.292 256 I CB 0.328 38.349 38.000 0.036 0.000 1.423 256 I HN 0.779 nan 8.210 nan 0.000 0.493 257 R N 4.197 124.716 120.500 0.032 0.000 3.951 257 R HA -0.270 4.070 4.340 -0.000 0.000 0.335 257 R C 0.536 176.852 176.300 0.026 0.000 0.258 257 R CA 2.577 58.697 56.100 0.032 0.000 1.115 257 R CB -0.960 29.365 30.300 0.042 0.000 0.967 257 R HN 0.784 nan 8.270 nan 0.000 0.574 258 D N 0.289 120.705 120.400 0.025 0.000 2.402 258 D HA 0.206 4.846 4.640 -0.000 0.000 0.216 258 D C 0.981 177.290 176.300 0.016 0.000 1.128 258 D CA 0.972 54.984 54.000 0.019 0.000 0.833 258 D CB 0.529 41.339 40.800 0.017 0.000 0.971 258 D HN 0.915 nan 8.370 nan 0.000 0.503 259 G N 0.422 109.233 108.800 0.018 0.000 2.143 259 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.248 259 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.248 259 G C 0.035 174.942 174.900 0.012 0.000 0.991 259 G CA 0.247 45.355 45.100 0.014 0.000 0.689 259 G HN 0.468 nan 8.290 nan 0.000 0.522 260 K N -0.534 119.876 120.400 0.016 0.000 2.281 260 K HA 0.635 4.955 4.320 -0.000 0.000 0.242 260 K C 0.387 176.998 176.600 0.018 0.000 0.971 260 K CA -1.060 55.233 56.287 0.010 0.000 0.834 260 K CB 2.580 35.084 32.500 0.006 0.000 1.181 260 K HN 0.005 nan 8.250 nan 0.000 0.435 261 V N 2.232 122.152 119.914 0.009 0.000 2.540 261 V HA 0.045 4.165 4.120 -0.000 0.000 0.297 261 V C 0.910 177.016 176.094 0.019 0.000 1.024 261 V CA 0.078 62.385 62.300 0.013 0.000 1.105 261 V CB 0.536 32.352 31.823 -0.012 0.000 0.938 261 V HN 0.900 nan 8.190 nan 0.000 0.482 262 G N 3.405 112.236 108.800 0.050 0.000 2.572 262 G HA2 0.296 4.256 3.960 -0.000 0.000 0.261 262 G HA3 0.296 4.256 3.960 -0.000 0.000 0.261 262 G C 0.785 175.704 174.900 0.031 0.000 1.197 262 G CA 0.182 45.322 45.100 0.066 0.000 0.870 262 G HN 0.926 nan 8.290 nan 0.000 0.548 263 E N -0.630 119.562 120.200 -0.013 0.000 2.072 263 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 263 E C 1.695 178.185 176.600 -0.184 0.000 0.985 263 E CA 0.998 57.308 56.400 -0.150 0.000 0.801 263 E CB -0.191 29.336 29.700 -0.289 0.000 0.750 263 E HN 0.687 nan 8.360 nan 0.000 0.452 264 W N 1.654 122.956 121.300 0.003 0.000 2.425 264 W HA -0.015 4.645 4.660 -0.000 0.000 0.277 264 W C 2.362 178.860 176.519 -0.036 0.000 1.231 264 W CA 1.320 58.665 57.345 0.001 0.000 1.248 264 W CB -0.200 29.281 29.460 0.035 0.000 1.117 264 W HN 0.055 nan 8.180 nan 0.000 0.568 265 T N -0.056 114.586 114.554 0.147 0.000 2.812 265 T HA -0.122 4.227 4.350 -0.000 0.000 0.264 265 T C 1.949 176.578 174.700 -0.118 0.000 1.042 265 T CA 0.926 62.989 62.100 -0.061 0.000 1.140 265 T CB -0.141 68.706 68.868 -0.035 0.000 0.870 265 T HN -0.044 nan 8.240 nan 0.000 0.445 266 R N 1.467 121.924 120.500 -0.072 0.000 2.096 266 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 266 R C 2.348 178.601 176.300 -0.078 0.000 1.127 266 R CA 1.100 57.149 56.100 -0.085 0.000 0.968 266 R CB -0.313 29.939 30.300 -0.080 0.000 0.861 266 R HN 0.455 nan 8.270 nan 0.000 0.440 267 K N 0.465 120.824 120.400 -0.067 0.000 2.057 267 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 267 K C 2.258 178.854 176.600 -0.007 0.000 1.049 267 K CA 1.015 57.277 56.287 -0.042 0.000 0.931 267 K CB -0.165 32.313 32.500 -0.035 0.000 0.714 267 K HN 0.115 nan 8.250 nan 0.000 0.440 268 L N 1.062 122.275 121.223 -0.017 0.000 2.093 268 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 268 L C 2.468 179.296 176.870 -0.070 0.000 1.085 268 L CA 1.198 56.007 54.840 -0.052 0.000 0.755 268 L CB -0.293 41.667 42.059 -0.165 0.000 0.904 268 L HN 0.233 nan 8.230 nan 0.000 0.435 269 Q N -0.101 119.627 119.800 -0.121 0.000 2.119 269 Q HA -0.195 4.144 4.340 -0.000 0.000 0.201 269 Q C 2.177 178.185 176.000 0.013 0.000 0.972 269 Q CA 1.253 57.008 55.803 -0.081 0.000 0.847 269 Q CB 0.003 28.669 28.738 -0.120 0.000 0.903 269 Q HN 0.438 nan 8.270 nan 0.000 0.433 270 K N 0.342 120.735 120.400 -0.012 0.000 2.057 270 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 270 K C 2.136 178.741 176.600 0.009 0.000 1.049 270 K CA 1.199 57.481 56.287 -0.008 0.000 0.931 270 K CB -0.025 32.460 32.500 -0.026 0.000 0.714 270 K HN 0.021 nan 8.250 nan 0.000 0.440 271 Q N 0.396 120.213 119.800 0.028 0.000 2.119 271 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 271 Q C 1.664 177.696 176.000 0.053 0.000 0.972 271 Q CA 1.296 57.121 55.803 0.035 0.000 0.847 271 Q CB -0.235 28.534 28.738 0.051 0.000 0.903 271 Q HN 0.275 nan 8.270 nan 0.000 0.433 272 F N 0.739 120.655 119.950 -0.058 0.000 2.186 272 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 272 F C 1.780 177.515 175.800 -0.109 0.000 1.090 272 F CA 1.253 59.217 58.000 -0.060 0.000 1.307 272 F CB 0.143 39.098 39.000 -0.076 0.000 1.019 272 F HN 0.089 nan 8.300 nan 0.000 0.489 273 E N -0.189 120.020 120.200 0.014 0.000 2.209 273 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 273 E C 2.298 178.793 176.600 -0.175 0.000 0.993 273 E CA 1.689 58.028 56.400 -0.101 0.000 0.819 273 E CB -0.976 28.690 29.700 -0.057 0.000 0.745 273 E HN 0.555 nan 8.360 nan 0.000 0.477 274 T N -1.617 112.859 114.554 -0.130 0.000 3.072 274 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 274 T C 1.549 176.160 174.700 -0.148 0.000 1.127 274 T CA 0.632 62.664 62.100 -0.114 0.000 1.107 274 T CB 0.036 68.866 68.868 -0.064 0.000 0.910 274 T HN 0.066 nan 8.240 nan 0.000 0.513 275 K N 0.053 120.305 120.400 -0.247 0.000 2.379 275 K HA 0.240 4.559 4.320 -0.000 0.000 0.194 275 K C 0.141 176.573 176.600 -0.280 0.000 1.031 275 K CA -0.223 55.934 56.287 -0.217 0.000 1.037 275 K CB 0.218 32.576 32.500 -0.236 0.000 0.824 275 K HN 0.329 nan 8.250 nan 0.000 0.516 276 I N 3.875 124.131 120.570 -0.523 0.000 2.634 276 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 276 I C -1.373 174.550 176.117 -0.323 0.000 1.124 276 I CA -2.684 58.204 61.300 -0.687 0.000 1.417 276 I CB -0.379 37.105 38.000 -0.859 0.000 1.396 276 I HN 0.058 nan 8.210 nan 0.000 0.571 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 277 P CB 0.000 31.753 31.700 0.088 0.000 0.726