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 3ikh_1_D DATA FIRST_RESID -2 DATA SEQUENCE SLXXRVYVTG NITVDETWSI PDIPKKGASI HGVKVSQDIG GKGANQAIIL DATA SEQUENCE SRCGIETRLI AATGNDSNGA WIRQQIKNEP LXLLPDGHFN QHSDTSIILN DATA SEQUENCE SADGDNAIIT TTAAADTFSL DEXIPHXADA VAGDILLQQG NFSLDKTRAL DATA SEQUENCE FQYARSRGXT TVFNPSPVNP DFCHLWPLID IAVVNESEAE LLQPYGVKTL DATA SEQUENCE VITQGAAGAW LVQEGQRQFC PAVPAEALDT TGAGDTFLAV XLASALLRGV DATA SEQUENCE APDALALAHA SRAAAITVSR RGTLSAFPGS RELAALLT 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.612 174.600 0.020 0.000 1.055 -2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 -2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 V N 2.034 121.876 119.914 -0.119 0.000 2.495 3 V HA 0.509 4.629 4.120 0.000 0.000 0.298 3 V C -1.264 174.711 176.094 -0.197 0.000 1.031 3 V CA -0.691 61.587 62.300 -0.037 0.000 0.871 3 V CB 1.419 33.234 31.823 -0.014 0.000 0.988 3 V HN 0.539 nan 8.190 nan 0.000 0.432 4 Y N 2.857 123.187 120.300 0.051 0.000 2.328 4 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 4 Y C -0.053 175.875 175.900 0.048 0.000 0.960 4 Y CA -0.890 57.241 58.100 0.052 0.000 1.134 4 Y CB 2.038 40.538 38.460 0.066 0.000 1.166 4 Y HN 0.355 nan 8.280 nan 0.000 0.464 5 V N 3.113 123.109 119.914 0.136 0.000 2.357 5 V HA 0.381 4.501 4.120 0.000 0.000 0.284 5 V C -0.252 175.901 176.094 0.098 0.000 1.018 5 V CA -0.917 61.442 62.300 0.098 0.000 0.841 5 V CB 1.462 33.314 31.823 0.049 0.000 0.991 5 V HN 0.835 nan 8.190 nan 0.000 0.437 6 T N 1.674 116.286 114.554 0.095 0.000 2.801 6 T HA 0.827 5.177 4.350 0.000 0.000 0.306 6 T C 0.270 175.065 174.700 0.159 0.000 1.020 6 T CA 0.024 62.201 62.100 0.129 0.000 0.948 6 T CB 1.352 70.275 68.868 0.091 0.000 0.962 6 T HN 1.007 nan 8.240 nan 0.000 0.465 7 G N 3.090 111.961 108.800 0.117 0.000 2.677 7 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 7 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 7 G C -1.448 173.425 174.900 -0.044 0.000 1.221 7 G CA -0.865 44.148 45.100 -0.146 0.000 0.851 7 G HN 0.903 nan 8.290 nan 0.000 0.504 8 N N -0.719 117.914 118.700 -0.111 0.000 2.471 8 N HA 0.734 5.474 4.740 0.000 0.000 0.288 8 N C -1.206 174.305 175.510 0.001 0.000 1.220 8 N CA -0.757 52.280 53.050 -0.022 0.000 0.893 8 N CB 2.573 41.024 38.487 -0.060 0.000 1.256 8 N HN 0.728 nan 8.380 nan 0.000 0.534 9 I N -0.484 120.096 120.570 0.016 0.000 2.656 9 I HA 0.516 4.686 4.170 0.000 0.000 0.292 9 I C -0.912 175.203 176.117 -0.004 0.000 1.144 9 I CA -0.111 61.191 61.300 0.004 0.000 1.038 9 I CB 1.928 39.933 38.000 0.008 0.000 1.244 9 I HN 0.990 nan 8.210 nan 0.000 0.420 10 T N 3.150 117.691 114.554 -0.021 0.000 2.681 10 T HA 0.629 4.979 4.350 0.000 0.000 0.296 10 T C -1.341 173.324 174.700 -0.057 0.000 1.157 10 T CA -0.712 61.378 62.100 -0.017 0.000 1.025 10 T CB 1.620 70.492 68.868 0.006 0.000 1.441 10 T HN 0.251 nan 8.240 nan 0.000 0.504 11 V N 2.046 121.951 119.914 -0.016 0.000 2.357 11 V HA 0.438 4.558 4.120 0.000 0.000 0.284 11 V C -0.960 175.163 176.094 0.048 0.000 1.018 11 V CA -0.715 61.576 62.300 -0.015 0.000 0.841 11 V CB 1.315 33.202 31.823 0.108 0.000 0.991 11 V HN 0.881 nan 8.190 nan 0.000 0.437 12 D N 4.154 124.574 120.400 0.034 0.000 2.249 12 D HA 0.376 5.016 4.640 0.000 0.000 0.246 12 D C -0.019 176.353 176.300 0.120 0.000 1.114 12 D CA -0.099 53.942 54.000 0.069 0.000 0.854 12 D CB 1.472 42.295 40.800 0.039 0.000 1.132 12 D HN 0.558 nan 8.370 nan 0.000 0.461 13 E N 0.985 121.286 120.200 0.169 0.000 2.145 13 E HA 0.313 4.663 4.350 0.000 0.000 0.270 13 E C -0.626 176.151 176.600 0.295 0.000 0.906 13 E CA -0.645 55.895 56.400 0.235 0.000 0.761 13 E CB 1.616 31.540 29.700 0.373 0.000 1.116 13 E HN 0.179 nan 8.360 nan 0.000 0.408 14 T N 2.909 117.580 114.554 0.195 0.000 2.749 14 T HA 0.271 4.621 4.350 0.000 0.000 0.287 14 T C -0.956 173.865 174.700 0.201 0.000 0.970 14 T CA -0.600 61.621 62.100 0.203 0.000 0.980 14 T CB 0.246 69.171 68.868 0.095 0.000 0.924 14 T HN 0.262 nan 8.240 nan 0.000 0.456 15 W N 2.184 123.484 121.300 -0.001 0.000 2.429 15 W HA 0.554 5.214 4.660 0.000 0.000 0.314 15 W C 0.491 177.006 176.519 -0.008 0.000 1.062 15 W CA -0.837 56.501 57.345 -0.011 0.000 1.211 15 W CB 1.278 30.726 29.460 -0.019 0.000 1.305 15 W HN 0.481 nan 8.180 nan 0.000 0.476 16 S N 5.464 121.259 115.700 0.158 0.000 2.452 16 S HA 0.766 5.236 4.470 0.000 0.000 0.284 16 S C -0.460 174.215 174.600 0.125 0.000 1.171 16 S CA -0.514 57.752 58.200 0.111 0.000 1.064 16 S CB -0.376 62.859 63.200 0.058 0.000 0.967 16 S HN 0.398 nan 8.310 nan 0.000 0.484 17 I N 2.512 123.151 120.570 0.114 0.000 3.074 17 I HA 0.614 4.784 4.170 0.000 0.000 0.310 17 I C -2.171 173.994 176.117 0.080 0.000 1.153 17 I CA -2.708 58.656 61.300 0.106 0.000 0.993 17 I CB 2.140 40.201 38.000 0.102 0.000 1.237 17 I HN 0.332 nan 8.210 nan 0.000 0.443 18 P HA 0.024 nan 4.420 nan 0.000 0.217 18 P C -0.213 177.114 177.300 0.045 0.000 1.154 18 P CA 1.284 64.418 63.100 0.058 0.000 0.841 18 P CB 0.281 32.017 31.700 0.059 0.000 0.788 19 D N -2.056 118.370 120.400 0.042 0.000 2.685 19 D HA 0.259 4.899 4.640 0.000 0.000 0.236 19 D C -0.768 175.546 176.300 0.024 0.000 1.233 19 D CA -0.732 53.285 54.000 0.030 0.000 0.760 19 D CB 0.894 41.708 40.800 0.024 0.000 1.410 19 D HN -0.221 nan 8.370 nan 0.000 0.439 20 I N 2.926 123.504 120.570 0.013 0.000 2.741 20 I HA 0.113 4.283 4.170 0.000 0.000 0.288 20 I C -1.449 174.668 176.117 -0.000 0.000 1.192 20 I CA -0.826 60.474 61.300 0.000 0.000 1.426 20 I CB 0.290 38.286 38.000 -0.006 0.000 1.367 20 I HN 0.197 nan 8.210 nan 0.000 0.563 21 P HA 0.080 nan 4.420 nan 0.000 0.271 21 P C -0.948 176.347 177.300 -0.009 0.000 1.216 21 P CA -0.329 62.768 63.100 -0.005 0.000 0.776 21 P CB 0.606 32.299 31.700 -0.013 0.000 0.881 22 K N 2.578 122.976 120.400 -0.003 0.000 2.237 22 K HA 0.112 4.432 4.320 0.000 0.000 0.270 22 K C 1.383 177.978 176.600 -0.008 0.000 1.015 22 K CA -0.448 55.836 56.287 -0.005 0.000 0.949 22 K CB 0.747 33.247 32.500 -0.000 0.000 0.976 22 K HN 0.397 nan 8.250 nan 0.000 0.472 23 K N 0.680 121.074 120.400 -0.010 0.000 2.304 23 K HA -0.197 4.123 4.320 0.000 0.000 0.204 23 K C 1.509 178.104 176.600 -0.010 0.000 1.044 23 K CA 1.799 58.078 56.287 -0.013 0.000 0.932 23 K CB -0.063 32.430 32.500 -0.012 0.000 0.735 23 K HN 0.818 nan 8.250 nan 0.000 0.468 24 G N -0.505 108.292 108.800 -0.005 0.000 3.062 24 G HA2 0.259 4.219 3.960 0.000 0.000 0.228 24 G HA3 0.259 4.219 3.960 0.000 0.000 0.228 24 G C 0.113 175.013 174.900 0.001 0.000 1.094 24 G CA 0.137 45.236 45.100 -0.002 0.000 0.782 24 G HN 0.274 nan 8.290 nan 0.000 0.541 25 A N 0.132 122.953 122.820 0.002 0.000 2.332 25 A HA 0.672 4.992 4.320 0.000 0.000 0.258 25 A C 0.175 177.765 177.584 0.009 0.000 1.087 25 A CA -0.046 51.996 52.037 0.008 0.000 0.802 25 A CB 0.896 19.902 19.000 0.010 0.000 1.042 25 A HN 0.398 nan 8.150 nan 0.000 0.489 26 S N 0.593 116.304 115.700 0.020 0.000 2.756 26 S HA 0.593 5.063 4.470 0.000 0.000 0.303 26 S C -0.479 174.149 174.600 0.046 0.000 1.135 26 S CA -0.630 57.586 58.200 0.027 0.000 1.066 26 S CB -0.193 63.024 63.200 0.029 0.000 1.008 26 S HN 0.922 nan 8.310 nan 0.000 0.482 27 I N 1.813 122.415 120.570 0.053 0.000 2.910 27 I HA 0.628 4.798 4.170 0.000 0.000 0.310 27 I C -0.292 175.900 176.117 0.125 0.000 1.043 27 I CA -0.967 60.385 61.300 0.086 0.000 1.053 27 I CB 1.700 39.743 38.000 0.072 0.000 1.242 27 I HN 0.620 nan 8.210 nan 0.000 0.452 28 H N 1.601 120.712 119.070 0.067 0.000 2.481 28 H HA 0.696 5.252 4.556 -0.000 0.000 0.339 28 H C -0.744 174.651 175.328 0.111 0.000 1.131 28 H CA -0.021 56.077 56.048 0.082 0.000 1.301 28 H CB 1.795 31.588 29.762 0.053 0.000 1.476 28 H HN 0.975 nan 8.280 nan 0.000 0.529 29 G N 1.641 110.160 108.800 -0.469 0.000 2.798 29 G HA2 0.503 4.463 3.960 0.000 0.000 0.286 29 G HA3 0.503 4.463 3.960 0.000 0.000 0.286 29 G C -1.665 173.046 174.900 -0.315 0.000 1.389 29 G CA -0.524 44.493 45.100 -0.138 0.000 0.894 29 G HN 0.524 nan 8.290 nan 0.000 0.488 30 V N 0.726 120.562 119.914 -0.129 0.000 2.567 30 V HA 0.328 4.448 4.120 0.000 0.000 0.298 30 V C -0.381 175.548 176.094 -0.275 0.000 1.047 30 V CA -1.021 61.171 62.300 -0.179 0.000 0.880 30 V CB 1.692 33.492 31.823 -0.039 0.000 1.009 30 V HN 0.680 nan 8.190 nan 0.000 0.429 31 K N 2.662 122.773 120.400 -0.482 0.000 2.383 31 K HA 0.214 4.534 4.320 0.000 0.000 0.286 31 K C 0.920 177.363 176.600 -0.262 0.000 1.051 31 K CA -0.034 55.917 56.287 -0.559 0.000 0.974 31 K CB 1.423 33.528 32.500 -0.658 0.000 0.968 31 K HN 0.684 nan 8.250 nan 0.000 0.475 32 V N -0.736 119.079 119.914 -0.166 0.000 3.565 32 V HA 0.082 4.202 4.120 0.000 0.000 0.260 32 V C 0.267 176.327 176.094 -0.057 0.000 1.231 32 V CA 0.395 62.646 62.300 -0.081 0.000 1.100 32 V CB -0.070 31.733 31.823 -0.033 0.000 0.807 32 V HN 0.727 nan 8.190 nan 0.000 0.454 33 S N -0.919 114.750 115.700 -0.052 0.000 2.633 33 S HA 0.562 5.032 4.470 0.000 0.000 0.271 33 S C -1.572 173.048 174.600 0.033 0.000 1.112 33 S CA -0.830 57.365 58.200 -0.008 0.000 0.828 33 S CB 1.607 64.812 63.200 0.008 0.000 1.086 33 S HN 0.409 nan 8.310 nan 0.000 0.461 34 Q N 0.424 120.277 119.800 0.089 0.000 2.271 34 Q HA 0.662 5.002 4.340 0.000 0.000 0.268 34 Q C -1.948 174.217 176.000 0.274 0.000 1.021 34 Q CA -0.617 55.300 55.803 0.190 0.000 0.802 34 Q CB 2.275 31.150 28.738 0.229 0.000 1.282 34 Q HN 0.718 nan 8.270 nan 0.000 0.431 35 D N 1.165 121.662 120.400 0.162 0.000 2.596 35 D HA 0.400 5.040 4.640 0.000 0.000 0.262 35 D C -0.975 175.200 176.300 -0.209 0.000 1.210 35 D CA -0.590 53.420 54.000 0.017 0.000 0.873 35 D CB 1.861 42.636 40.800 -0.041 0.000 1.408 35 D HN 0.309 nan 8.370 nan 0.000 0.441 36 I N 1.258 121.615 120.570 -0.356 0.000 2.474 36 I HA 0.543 4.713 4.170 0.000 0.000 0.287 36 I C 1.223 177.243 176.117 -0.162 0.000 1.048 36 I CA 0.109 61.188 61.300 -0.369 0.000 1.383 36 I CB 0.276 38.038 38.000 -0.398 0.000 1.412 36 I HN 0.476 nan 8.210 nan 0.000 0.531 37 G N 2.829 111.572 108.800 -0.095 0.000 2.846 37 G HA2 0.755 4.715 3.960 0.000 0.000 0.299 37 G HA3 0.755 4.715 3.960 0.000 0.000 0.299 37 G C -0.594 174.315 174.900 0.015 0.000 1.242 37 G CA -0.312 44.788 45.100 -0.001 0.000 0.800 37 G HN 1.030 nan 8.290 nan 0.000 0.538 38 G N -0.779 108.043 108.800 0.035 0.000 3.014 38 G HA2 0.143 4.103 3.960 0.000 0.000 0.683 38 G HA3 0.143 4.103 3.960 0.000 0.000 0.683 38 G C 0.393 175.305 174.900 0.020 0.000 1.271 38 G CA 0.316 45.425 45.100 0.016 0.000 0.843 38 G HN 0.603 nan 8.290 nan 0.000 0.612 39 K N 1.165 121.562 120.400 -0.004 0.000 2.044 39 K HA -0.146 4.174 4.320 0.000 0.000 0.210 39 K C 2.734 179.320 176.600 -0.023 0.000 1.049 39 K CA 2.237 58.515 56.287 -0.014 0.000 0.927 39 K CB -0.668 31.808 32.500 -0.041 0.000 0.713 39 K HN 0.839 nan 8.250 nan 0.000 0.443 40 G N 0.938 109.714 108.800 -0.039 0.000 2.414 40 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 40 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 40 G C 1.746 176.641 174.900 -0.007 0.000 1.188 40 G CA 1.267 46.351 45.100 -0.028 0.000 0.783 40 G HN 0.394 nan 8.290 nan 0.000 0.537 41 A N 1.375 124.198 122.820 0.005 0.000 1.902 41 A HA -0.111 4.209 4.320 0.000 0.000 0.217 41 A C 2.302 179.897 177.584 0.019 0.000 1.181 41 A CA 2.039 54.085 52.037 0.015 0.000 0.623 41 A CB -0.519 18.492 19.000 0.019 0.000 0.818 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 N N 0.122 118.844 118.700 0.036 0.000 2.043 42 N HA -0.193 4.547 4.740 0.000 0.000 0.193 42 N C 1.889 177.280 175.510 -0.197 0.000 1.037 42 N CA 1.860 54.894 53.050 -0.027 0.000 0.851 42 N CB -0.623 37.884 38.487 0.033 0.000 1.027 42 N HN 0.691 nan 8.380 nan 0.000 0.422 43 Q N 0.181 119.911 119.800 -0.118 0.000 2.084 43 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 43 Q C 2.092 178.037 176.000 -0.091 0.000 0.978 43 Q CA 1.506 57.242 55.803 -0.112 0.000 0.844 43 Q CB -0.151 28.556 28.738 -0.051 0.000 0.898 43 Q HN 0.426 nan 8.270 nan 0.000 0.426 44 A N 0.814 123.600 122.820 -0.056 0.000 1.898 44 A HA -0.148 4.172 4.320 0.000 0.000 0.216 44 A C 2.036 179.589 177.584 -0.051 0.000 1.181 44 A CA 1.006 53.018 52.037 -0.042 0.000 0.620 44 A CB -0.560 18.428 19.000 -0.019 0.000 0.819 44 A HN 0.285 nan 8.150 nan 0.000 0.442 45 I N -0.234 120.307 120.570 -0.048 0.000 2.179 45 I HA -0.268 3.902 4.170 0.000 0.000 0.242 45 I C 2.276 178.353 176.117 -0.066 0.000 1.088 45 I CA 1.418 62.700 61.300 -0.030 0.000 1.357 45 I CB -0.308 37.712 38.000 0.034 0.000 1.051 45 I HN 0.303 nan 8.210 nan 0.000 0.409 46 I N 0.265 120.743 120.570 -0.153 0.000 2.315 46 I HA -0.281 3.889 4.170 0.000 0.000 0.248 46 I C 2.462 178.512 176.117 -0.111 0.000 1.117 46 I CA 1.271 62.468 61.300 -0.173 0.000 1.404 46 I CB -0.267 37.544 38.000 -0.314 0.000 1.071 46 I HN 0.208 nan 8.210 nan 0.000 0.419 47 L N -0.155 121.010 121.223 -0.098 0.000 2.012 47 L HA -0.254 4.086 4.340 0.000 0.000 0.210 47 L C 2.752 179.586 176.870 -0.060 0.000 1.073 47 L CA 1.539 56.336 54.840 -0.072 0.000 0.748 47 L CB -0.505 41.519 42.059 -0.059 0.000 0.891 47 L HN 0.210 nan 8.230 nan 0.000 0.431 48 S N -0.520 115.148 115.700 -0.053 0.000 2.383 48 S HA -0.143 4.327 4.470 0.000 0.000 0.227 48 S C 2.066 176.645 174.600 -0.036 0.000 1.026 48 S CA 1.026 59.200 58.200 -0.043 0.000 0.981 48 S CB -0.103 63.076 63.200 -0.035 0.000 0.818 48 S HN 0.309 nan 8.310 nan 0.000 0.472 49 R N -0.275 120.204 120.500 -0.035 0.000 2.152 49 R HA 0.002 4.342 4.340 0.000 0.000 0.232 49 R C 2.084 178.362 176.300 -0.037 0.000 1.117 49 R CA 1.339 57.423 56.100 -0.026 0.000 0.981 49 R CB -0.524 29.766 30.300 -0.016 0.000 0.870 49 R HN 0.430 nan 8.270 nan 0.000 0.451 50 C N -0.404 118.866 119.300 -0.050 0.000 2.576 50 C HA 0.199 4.659 4.460 0.000 0.000 0.267 50 C C 1.580 176.541 174.990 -0.049 0.000 1.364 50 C CA 0.592 59.576 59.018 -0.058 0.000 1.723 50 C CB -0.622 27.076 27.740 -0.070 0.000 1.778 50 C HN 0.816 nan 8.230 nan 0.000 0.572 51 G N 0.417 109.192 108.800 -0.041 0.000 2.176 51 G HA2 -0.174 3.786 3.960 0.000 0.000 0.232 51 G HA3 -0.174 3.786 3.960 0.000 0.000 0.232 51 G C -0.098 174.781 174.900 -0.035 0.000 0.986 51 G CA -0.371 44.708 45.100 -0.035 0.000 0.643 51 G HN 0.377 nan 8.290 nan 0.000 0.522 52 I N 1.588 122.134 120.570 -0.040 0.000 2.395 52 I HA 0.261 4.431 4.170 0.000 0.000 0.289 52 I C 0.875 176.962 176.117 -0.050 0.000 1.023 52 I CA -0.882 60.393 61.300 -0.040 0.000 1.350 52 I CB 1.165 39.141 38.000 -0.041 0.000 1.409 52 I HN 0.293 nan 8.210 nan 0.000 0.507 53 E N 5.131 125.299 120.200 -0.053 0.000 2.292 53 E HA 0.142 4.492 4.350 0.000 0.000 0.265 53 E C -0.872 175.660 176.600 -0.115 0.000 1.093 53 E CA 0.190 56.547 56.400 -0.072 0.000 0.922 53 E CB 0.495 30.156 29.700 -0.065 0.000 1.001 53 E HN 0.588 nan 8.360 nan 0.000 0.444 54 T N 4.881 119.366 114.554 -0.115 0.000 2.893 54 T HA 0.455 4.805 4.350 0.000 0.000 0.291 54 T C -0.595 174.013 174.700 -0.152 0.000 1.028 54 T CA -0.769 61.245 62.100 -0.144 0.000 0.995 54 T CB 1.548 70.364 68.868 -0.086 0.000 1.051 54 T HN 0.407 nan 8.240 nan 0.000 0.470 55 R N 1.953 122.337 120.500 -0.194 0.000 2.532 55 R HA 0.595 4.935 4.340 0.000 0.000 0.297 55 R C -1.719 174.560 176.300 -0.035 0.000 0.984 55 R CA -0.852 55.173 56.100 -0.124 0.000 0.884 55 R CB 0.949 31.132 30.300 -0.195 0.000 1.182 55 R HN 0.444 nan 8.270 nan 0.000 0.442 56 L N 6.642 127.865 121.223 0.000 0.000 2.272 56 L HA 0.483 4.823 4.340 0.000 0.000 0.289 56 L C -1.064 175.843 176.870 0.062 0.000 1.032 56 L CA -0.151 54.709 54.840 0.033 0.000 0.810 56 L CB 1.234 43.308 42.059 0.025 0.000 1.205 56 L HN 0.637 nan 8.230 nan 0.000 0.422 57 I N 6.232 126.859 120.570 0.095 0.000 2.337 57 I HA 0.686 4.856 4.170 0.000 0.000 0.285 57 I C -0.067 176.185 176.117 0.223 0.000 1.041 57 I CA -0.205 61.172 61.300 0.128 0.000 1.199 57 I CB 0.772 38.816 38.000 0.073 0.000 1.370 57 I HN 0.800 nan 8.210 nan 0.000 0.470 58 A N 4.671 127.695 122.820 0.341 0.000 2.606 58 A HA 0.904 5.224 4.320 0.000 0.000 0.293 58 A C -1.136 176.629 177.584 0.302 0.000 1.082 58 A CA -0.654 51.596 52.037 0.355 0.000 0.685 58 A CB 1.552 20.654 19.000 0.170 0.000 1.284 58 A HN 0.648 nan 8.150 nan 0.000 0.408 59 A N 0.722 123.645 122.820 0.172 0.000 2.290 59 A HA 0.778 5.098 4.320 0.000 0.000 0.310 59 A C 0.373 177.955 177.584 -0.003 0.000 1.202 59 A CA 0.310 52.262 52.037 -0.142 0.000 0.837 59 A CB 0.120 18.732 19.000 -0.646 0.000 1.139 59 A HN 1.942 nan 8.150 nan 0.000 0.509 60 T N 0.039 114.653 114.554 0.099 0.000 2.912 60 T HA 0.748 5.098 4.350 0.000 0.000 0.288 60 T C 0.420 175.225 174.700 0.175 0.000 1.030 60 T CA -0.042 62.124 62.100 0.111 0.000 1.020 60 T CB 1.623 70.553 68.868 0.104 0.000 1.056 60 T HN 1.083 nan 8.240 nan 0.000 0.480 61 G N 0.739 109.603 108.800 0.106 0.000 2.543 61 G HA2 0.400 4.360 3.960 0.000 0.000 0.290 61 G HA3 0.400 4.360 3.960 0.000 0.000 0.290 61 G C 0.283 175.143 174.900 -0.066 0.000 1.310 61 G CA -0.905 44.243 45.100 0.079 0.000 1.025 61 G HN 0.905 nan 8.290 nan 0.000 0.502 62 N N -0.685 117.899 118.700 -0.193 0.000 2.378 62 N HA 0.156 4.896 4.740 0.000 0.000 0.243 62 N C -0.597 174.727 175.510 -0.311 0.000 1.137 62 N CA -0.374 52.374 53.050 -0.504 0.000 0.862 62 N CB 0.450 38.686 38.487 -0.419 0.000 1.116 62 N HN 0.467 nan 8.380 nan 0.000 0.499 63 D N -1.764 118.504 120.400 -0.220 0.000 2.616 63 D HA 0.256 4.896 4.640 0.000 0.000 0.260 63 D C 0.992 177.237 176.300 -0.091 0.000 1.158 63 D CA -0.653 53.236 54.000 -0.185 0.000 1.085 63 D CB 0.185 40.833 40.800 -0.254 0.000 1.222 63 D HN -0.017 nan 8.370 nan 0.000 0.626 64 S N -0.707 114.962 115.700 -0.052 0.000 2.402 64 S HA -0.176 4.294 4.470 0.000 0.000 0.229 64 S C 1.353 176.010 174.600 0.095 0.000 1.021 64 S CA 0.685 58.889 58.200 0.006 0.000 0.974 64 S CB -0.638 62.555 63.200 -0.011 0.000 0.800 64 S HN 0.405 nan 8.310 nan 0.000 0.484 65 N N 2.478 121.243 118.700 0.109 0.000 2.084 65 N HA -0.023 4.717 4.740 0.000 0.000 0.190 65 N C 1.966 177.576 175.510 0.166 0.000 1.030 65 N CA 1.534 54.715 53.050 0.220 0.000 0.849 65 N CB -1.323 37.263 38.487 0.165 0.000 1.012 65 N HN 0.611 nan 8.380 nan 0.000 0.423 66 G N 0.606 109.450 108.800 0.074 0.000 2.446 66 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 66 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 66 G C 1.660 176.606 174.900 0.077 0.000 1.168 66 G CA 1.327 46.458 45.100 0.052 0.000 0.771 66 G HN 0.461 nan 8.290 nan 0.000 0.551 67 A N -0.132 122.738 122.820 0.083 0.000 1.902 67 A HA -0.078 4.242 4.320 0.000 0.000 0.217 67 A C 2.167 179.861 177.584 0.183 0.000 1.181 67 A CA 1.746 53.845 52.037 0.103 0.000 0.623 67 A CB -0.715 18.328 19.000 0.073 0.000 0.818 67 A HN 0.559 nan 8.150 nan 0.000 0.443 68 W N 0.803 122.102 121.300 -0.003 0.000 2.355 68 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 68 W C 1.797 178.323 176.519 0.012 0.000 1.206 68 W CA 1.420 58.767 57.345 0.002 0.000 1.284 68 W CB -0.673 28.786 29.460 -0.002 0.000 1.145 68 W HN 0.310 nan 8.180 nan 0.000 0.502 69 I N 0.657 121.197 120.570 -0.049 0.000 2.099 69 I HA -0.363 3.807 4.170 0.000 0.000 0.239 69 I C 2.699 178.766 176.117 -0.083 0.000 1.066 69 I CA 1.838 63.016 61.300 -0.203 0.000 1.324 69 I CB -0.707 37.222 38.000 -0.119 0.000 1.037 69 I HN -0.101 nan 8.210 nan 0.000 0.401 70 R N 0.134 120.636 120.500 0.003 0.000 2.117 70 R HA -0.259 4.081 4.340 0.000 0.000 0.243 70 R C 2.301 178.619 176.300 0.029 0.000 1.143 70 R CA 1.623 57.738 56.100 0.025 0.000 0.968 70 R CB -0.385 29.948 30.300 0.055 0.000 0.863 70 R HN 0.339 nan 8.270 nan 0.000 0.444 71 Q N 0.548 120.382 119.800 0.056 0.000 2.079 71 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 71 Q C 2.006 178.037 176.000 0.050 0.000 0.974 71 Q CA 1.507 57.354 55.803 0.073 0.000 0.840 71 Q CB 0.046 28.863 28.738 0.133 0.000 0.898 71 Q HN 0.186 nan 8.270 nan 0.000 0.430 72 Q N -0.274 119.532 119.800 0.011 0.000 2.124 72 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 72 Q C 1.954 177.939 176.000 -0.025 0.000 0.977 72 Q CA 0.975 56.762 55.803 -0.027 0.000 0.850 72 Q CB -0.177 28.457 28.738 -0.173 0.000 0.901 72 Q HN 0.421 nan 8.270 nan 0.000 0.429 73 I N 0.731 121.282 120.570 -0.032 0.000 2.315 73 I HA -0.197 3.973 4.170 0.000 0.000 0.248 73 I C 2.248 178.367 176.117 0.003 0.000 1.117 73 I CA 1.055 62.347 61.300 -0.014 0.000 1.404 73 I CB -0.846 37.145 38.000 -0.013 0.000 1.071 73 I HN 0.214 nan 8.210 nan 0.000 0.419 74 K N 1.043 121.449 120.400 0.011 0.000 2.147 74 K HA -0.162 4.158 4.320 0.000 0.000 0.205 74 K C 1.513 178.124 176.600 0.018 0.000 1.049 74 K CA 1.212 57.509 56.287 0.017 0.000 0.936 74 K CB 0.081 32.596 32.500 0.024 0.000 0.722 74 K HN 0.236 nan 8.250 nan 0.000 0.446 75 N N 1.003 119.716 118.700 0.021 0.000 2.515 75 N HA -0.081 4.659 4.740 0.000 0.000 0.185 75 N C 1.132 176.653 175.510 0.020 0.000 1.109 75 N CA 0.465 53.530 53.050 0.024 0.000 0.903 75 N CB 0.135 38.643 38.487 0.035 0.000 0.969 75 N HN 0.212 nan 8.380 nan 0.000 0.450 76 E N 0.603 120.812 120.200 0.015 0.000 2.007 76 E HA -0.008 4.342 4.350 0.000 0.000 0.194 76 E C -1.104 175.504 176.600 0.012 0.000 0.999 76 E CA 0.983 57.393 56.400 0.016 0.000 0.811 76 E CB -1.298 28.410 29.700 0.014 0.000 0.762 76 E HN 0.464 nan 8.360 nan 0.000 0.450 77 P HA 0.403 nan 4.420 nan 0.000 0.287 77 P C -0.653 176.647 177.300 0.001 0.000 1.279 77 P CA -0.476 62.628 63.100 0.006 0.000 0.867 77 P CB 1.911 33.615 31.700 0.006 0.000 1.127 81 L N 6.212 127.422 121.223 -0.021 0.000 2.346 81 L HA 0.745 5.085 4.340 0.000 0.000 0.274 81 L C -2.230 174.588 176.870 -0.087 0.000 1.007 81 L CA -1.733 53.023 54.840 -0.139 0.000 0.818 81 L CB 2.185 44.057 42.059 -0.311 0.000 1.284 81 L HN 0.447 nan 8.230 nan 0.000 0.424 82 P HA 0.121 nan 4.420 nan 0.000 0.289 82 P C -0.229 177.044 177.300 -0.046 0.000 1.299 82 P CA -0.380 62.642 63.100 -0.130 0.000 0.766 82 P CB 0.830 32.513 31.700 -0.028 0.000 1.226 83 D N -1.682 118.704 120.400 -0.023 0.000 2.289 83 D HA 0.069 4.709 4.640 0.000 0.000 0.207 83 D C 0.880 177.144 176.300 -0.060 0.000 0.966 83 D CA 0.692 54.678 54.000 -0.023 0.000 0.868 83 D CB -0.330 40.466 40.800 -0.008 0.000 0.943 83 D HN 0.380 nan 8.370 nan 0.000 0.514 84 G N -1.107 107.613 108.800 -0.133 0.000 2.509 84 G HA2 0.414 4.374 3.960 0.000 0.000 0.328 84 G HA3 0.414 4.374 3.960 0.000 0.000 0.328 84 G C -0.323 174.434 174.900 -0.239 0.000 1.194 84 G CA -0.649 44.300 45.100 -0.251 0.000 0.967 84 G HN 0.308 nan 8.290 nan 0.000 0.488 85 H N -1.532 117.467 119.070 -0.118 0.000 2.530 85 H HA 0.613 5.169 4.556 -0.000 0.000 0.342 85 H C -1.202 174.026 175.328 -0.166 0.000 1.312 85 H CA -0.594 55.441 56.048 -0.021 0.000 1.376 85 H CB 1.315 31.094 29.762 0.029 0.000 1.692 85 H HN 0.234 nan 8.280 nan 0.000 0.622 86 F N -0.281 119.755 119.950 0.144 0.000 2.523 86 F HA 0.158 4.685 4.527 -0.000 0.000 0.329 86 F C 1.232 177.119 175.800 0.145 0.000 1.061 86 F CA -1.172 56.871 58.000 0.072 0.000 0.967 86 F CB 1.120 40.113 39.000 -0.012 0.000 1.218 86 F HN 0.647 nan 8.300 nan 0.000 0.480 87 N N 1.628 120.480 118.700 0.253 0.000 3.167 87 N HA 0.119 4.859 4.740 0.000 0.000 0.318 87 N C -0.763 174.852 175.510 0.175 0.000 1.268 87 N CA -0.090 53.068 53.050 0.179 0.000 1.197 87 N CB -0.006 38.553 38.487 0.120 0.000 1.464 87 N HN 0.624 nan 8.380 nan 0.000 0.555 88 Q N -0.045 119.869 119.800 0.190 0.000 2.737 88 Q HA 0.206 4.546 4.340 0.000 0.000 0.307 88 Q C -1.366 174.763 176.000 0.214 0.000 0.905 88 Q CA -0.881 55.046 55.803 0.206 0.000 0.753 88 Q CB 1.018 29.857 28.738 0.168 0.000 1.463 88 Q HN 0.419 nan 8.270 nan 0.000 0.455 89 H N 0.151 119.248 119.070 0.044 0.000 2.629 89 H HA 0.238 4.795 4.556 0.000 0.000 0.357 89 H C -0.331 175.020 175.328 0.039 0.000 1.121 89 H CA 0.311 56.380 56.048 0.036 0.000 1.406 89 H CB 0.859 30.641 29.762 0.033 0.000 1.456 89 H HN 0.302 nan 8.280 nan 0.000 0.579 90 S N 2.512 118.278 115.700 0.111 0.000 2.562 90 S HA 0.014 4.484 4.470 0.000 0.000 0.281 90 S C -0.003 174.655 174.600 0.095 0.000 1.333 90 S CA -0.707 57.544 58.200 0.084 0.000 1.052 90 S CB 0.279 63.515 63.200 0.059 0.000 0.884 90 S HN 0.524 nan 8.310 nan 0.000 0.506 91 D N 2.321 122.761 120.400 0.068 0.000 2.400 91 D HA 0.286 4.926 4.640 0.000 0.000 0.238 91 D C 0.532 176.867 176.300 0.057 0.000 1.157 91 D CA 0.539 54.574 54.000 0.058 0.000 0.889 91 D CB 0.759 41.582 40.800 0.039 0.000 1.199 91 D HN 0.646 nan 8.370 nan 0.000 0.436 92 T N -2.353 112.235 114.554 0.057 0.000 2.883 92 T HA 0.616 4.966 4.350 0.000 0.000 0.301 92 T C -0.642 174.087 174.700 0.048 0.000 1.158 92 T CA -0.897 61.241 62.100 0.063 0.000 1.007 92 T CB 1.475 70.399 68.868 0.093 0.000 1.186 92 T HN 0.078 nan 8.240 nan 0.000 0.499 93 S N 0.944 116.676 115.700 0.054 0.000 2.532 93 S HA 0.602 5.072 4.470 0.000 0.000 0.299 93 S C -0.478 174.157 174.600 0.057 0.000 1.105 93 S CA -0.803 57.422 58.200 0.040 0.000 1.018 93 S CB 0.700 63.921 63.200 0.034 0.000 1.021 93 S HN 0.692 nan 8.310 nan 0.000 0.483 94 I N 3.561 124.140 120.570 0.016 0.000 2.315 94 I HA 0.372 4.542 4.170 0.000 0.000 0.291 94 I C -0.681 175.437 176.117 0.002 0.000 1.006 94 I CA -0.309 60.985 61.300 -0.010 0.000 1.265 94 I CB 0.770 38.667 38.000 -0.172 0.000 1.387 94 I HN 0.473 nan 8.210 nan 0.000 0.475 95 I N 7.690 128.309 120.570 0.082 0.000 2.337 95 I HA 0.248 4.418 4.170 0.000 0.000 0.285 95 I C -0.222 175.954 176.117 0.099 0.000 1.041 95 I CA -0.452 60.894 61.300 0.076 0.000 1.199 95 I CB 0.814 38.870 38.000 0.092 0.000 1.370 95 I HN 0.348 nan 8.210 nan 0.000 0.470 96 L N 5.877 127.122 121.223 0.037 0.000 2.385 96 L HA 0.171 4.511 4.340 0.000 0.000 0.285 96 L C 0.481 177.391 176.870 0.067 0.000 1.125 96 L CA -0.286 54.584 54.840 0.051 0.000 0.890 96 L CB -0.239 41.811 42.059 -0.014 0.000 1.251 96 L HN 0.550 nan 8.230 nan 0.000 0.445 97 N N 1.990 120.750 118.700 0.099 0.000 2.400 97 N HA -0.008 4.732 4.740 0.000 0.000 0.267 97 N C 1.057 176.604 175.510 0.062 0.000 1.208 97 N CA 0.207 53.301 53.050 0.075 0.000 0.951 97 N CB 0.680 39.214 38.487 0.078 0.000 1.227 97 N HN 0.571 nan 8.380 nan 0.000 0.488 98 S N 4.000 119.728 115.700 0.046 0.000 2.380 98 S HA -0.314 4.156 4.470 0.000 0.000 0.290 98 S C 1.239 175.864 174.600 0.041 0.000 1.080 98 S CA 2.088 60.310 58.200 0.037 0.000 1.468 98 S CB -0.857 62.361 63.200 0.030 0.000 1.303 98 S HN 1.186 nan 8.310 nan 0.000 0.457 99 A N -0.265 122.578 122.820 0.038 0.000 2.828 99 A HA 0.064 4.384 4.320 0.000 0.000 0.211 99 A C 1.161 178.763 177.584 0.030 0.000 2.598 99 A CA 1.143 53.203 52.037 0.038 0.000 1.695 99 A CB -1.074 17.950 19.000 0.039 0.000 0.229 99 A HN 0.658 nan 8.150 nan 0.000 0.547 100 D N -1.372 119.044 120.400 0.027 0.000 1.664 100 D HA 0.153 4.793 4.640 0.000 0.000 0.621 100 D C 1.000 177.313 176.300 0.022 0.000 0.872 100 D CA 1.446 55.460 54.000 0.023 0.000 1.120 100 D CB -0.834 39.978 40.800 0.021 0.000 1.606 100 D HN 0.853 nan 8.370 nan 0.000 0.511 101 G N 0.457 109.270 108.800 0.022 0.000 2.531 101 G HA2 0.397 4.357 3.960 0.000 0.000 0.253 101 G HA3 0.397 4.357 3.960 0.000 0.000 0.253 101 G C -0.650 174.263 174.900 0.021 0.000 1.439 101 G CA -0.176 44.935 45.100 0.020 0.000 1.056 101 G HN 0.125 nan 8.290 nan 0.000 0.555 102 D N 0.315 120.726 120.400 0.019 0.000 2.302 102 D HA 0.225 4.865 4.640 0.000 0.000 0.248 102 D C 0.268 176.581 176.300 0.021 0.000 1.094 102 D CA -0.157 53.855 54.000 0.020 0.000 0.897 102 D CB 0.627 41.437 40.800 0.016 0.000 1.200 102 D HN 0.117 nan 8.370 nan 0.000 0.429 103 N N 0.688 119.403 118.700 0.025 0.000 2.453 103 N HA 0.353 5.093 4.740 0.000 0.000 0.253 103 N C -0.651 174.870 175.510 0.018 0.000 1.252 103 N CA -0.112 52.955 53.050 0.027 0.000 0.917 103 N CB 0.919 39.427 38.487 0.035 0.000 1.117 103 N HN 0.390 nan 8.380 nan 0.000 0.442 104 A N 1.752 124.580 122.820 0.013 0.000 2.337 104 A HA 0.746 5.066 4.320 0.000 0.000 0.329 104 A C -0.259 177.323 177.584 -0.004 0.000 1.146 104 A CA -0.636 51.401 52.037 -0.000 0.000 0.800 104 A CB 0.687 19.681 19.000 -0.011 0.000 1.220 104 A HN 0.627 nan 8.150 nan 0.000 0.472 105 I N 1.971 122.537 120.570 -0.007 0.000 2.608 105 I HA 0.464 4.634 4.170 0.000 0.000 0.295 105 I C -0.963 175.142 176.117 -0.020 0.000 1.049 105 I CA -0.399 60.896 61.300 -0.008 0.000 1.063 105 I CB 2.136 40.140 38.000 0.007 0.000 1.248 105 I HN 0.483 nan 8.210 nan 0.000 0.424 106 I N 4.320 124.872 120.570 -0.030 0.000 2.439 106 I HA 0.365 4.535 4.170 0.000 0.000 0.285 106 I C -0.712 175.393 176.117 -0.021 0.000 1.021 106 I CA -0.269 61.010 61.300 -0.035 0.000 1.091 106 I CB 2.147 40.110 38.000 -0.061 0.000 1.242 106 I HN 0.500 nan 8.210 nan 0.000 0.439 107 T N 3.085 117.631 114.554 -0.012 0.000 2.829 107 T HA 0.299 4.649 4.350 0.000 0.000 0.280 107 T C -0.053 174.647 174.700 0.001 0.000 0.999 107 T CA -0.443 61.657 62.100 -0.001 0.000 0.983 107 T CB 2.042 70.910 68.868 0.000 0.000 0.968 107 T HN 0.561 nan 8.240 nan 0.000 0.446 108 T N 0.283 114.843 114.554 0.010 0.000 2.899 108 T HA 0.402 4.752 4.350 0.000 0.000 0.284 108 T C 0.933 175.646 174.700 0.023 0.000 1.004 108 T CA -0.063 62.045 62.100 0.014 0.000 1.043 108 T CB 1.067 69.948 68.868 0.022 0.000 1.013 108 T HN 0.708 nan 8.240 nan 0.000 0.518 109 T N 1.609 116.180 114.554 0.028 0.000 3.144 109 T HA 0.415 4.765 4.350 0.000 0.000 0.290 109 T C 1.817 176.546 174.700 0.049 0.000 0.966 109 T CA 0.666 62.794 62.100 0.045 0.000 0.907 109 T CB -0.502 68.400 68.868 0.057 0.000 1.152 109 T HN 0.681 nan 8.240 nan 0.000 0.532 110 A N 1.460 124.302 122.820 0.037 0.000 1.903 110 A HA 0.062 4.382 4.320 0.000 0.000 0.219 110 A C 2.604 180.208 177.584 0.032 0.000 1.191 110 A CA 2.401 54.459 52.037 0.035 0.000 0.638 110 A CB -1.290 17.729 19.000 0.032 0.000 0.823 110 A HN 0.767 nan 8.150 nan 0.000 0.451 111 A N -0.546 122.290 122.820 0.027 0.000 1.855 111 A HA 0.215 4.535 4.320 0.000 0.000 0.215 111 A C 2.557 180.082 177.584 -0.097 0.000 1.191 111 A CA 2.151 54.168 52.037 -0.033 0.000 0.613 111 A CB -1.164 17.830 19.000 -0.010 0.000 0.829 111 A HN 1.217 nan 8.150 nan 0.000 0.442 112 A N 0.057 122.890 122.820 0.021 0.000 1.940 112 A HA -0.208 4.112 4.320 0.000 0.000 0.219 112 A C 1.671 179.326 177.584 0.118 0.000 1.176 112 A CA 1.920 54.044 52.037 0.144 0.000 0.631 112 A CB -0.596 18.561 19.000 0.262 0.000 0.814 112 A HN 0.485 nan 8.150 nan 0.000 0.446 113 D N -0.809 119.636 120.400 0.075 0.000 2.264 113 D HA -0.056 4.584 4.640 0.000 0.000 0.208 113 D C 1.594 177.909 176.300 0.025 0.000 0.966 113 D CA 1.593 55.625 54.000 0.053 0.000 0.864 113 D CB -0.339 40.493 40.800 0.053 0.000 0.933 113 D HN 0.424 nan 8.370 nan 0.000 0.499 114 T N 0.406 114.954 114.554 -0.008 0.000 3.054 114 T HA -0.032 4.318 4.350 0.000 0.000 0.259 114 T C 1.503 176.242 174.700 0.064 0.000 1.092 114 T CA -0.192 61.928 62.100 0.033 0.000 1.121 114 T CB -0.050 68.861 68.868 0.071 0.000 0.912 114 T HN -0.004 nan 8.240 nan 0.000 0.489 115 F N 3.373 123.132 119.950 -0.320 0.000 2.025 115 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 115 F C 1.308 177.107 175.800 -0.001 0.000 1.132 115 F CA 1.139 58.986 58.000 -0.255 0.000 1.191 115 F CB -0.691 38.108 39.000 -0.335 0.000 0.963 115 F HN 0.326 nan 8.300 nan 0.000 0.481 116 S N -2.011 113.780 115.700 0.152 0.000 3.031 116 S HA -0.166 4.304 4.470 0.000 0.000 0.856 116 S C 0.378 174.911 174.600 -0.112 0.000 0.982 116 S CA 0.004 58.213 58.200 0.015 0.000 1.334 116 S CB -1.442 61.815 63.200 0.095 0.000 0.950 116 S HN 0.616 nan 8.310 nan 0.000 0.240 117 L N 2.468 123.573 121.223 -0.196 0.000 1.997 117 L HA -0.068 4.272 4.340 0.000 0.000 0.216 117 L C 2.258 179.008 176.870 -0.201 0.000 1.074 117 L CA 2.775 57.464 54.840 -0.253 0.000 0.763 117 L CB -0.849 41.088 42.059 -0.204 0.000 0.890 117 L HN 0.856 nan 8.230 nan 0.000 0.434 118 D N -0.579 119.751 120.400 -0.115 0.000 2.351 118 D HA -0.128 4.512 4.640 0.000 0.000 0.216 118 D C 0.961 177.228 176.300 -0.055 0.000 0.968 118 D CA 0.570 54.515 54.000 -0.092 0.000 0.899 118 D CB 0.131 40.902 40.800 -0.049 0.000 0.907 118 D HN 0.607 nan 8.370 nan 0.000 0.514 122 P HA -0.102 nan 4.420 nan 0.000 0.218 122 P C 0.396 177.545 177.300 -0.252 0.000 1.146 122 P CA 1.429 64.374 63.100 -0.258 0.000 0.813 122 P CB -0.129 31.386 31.700 -0.308 0.000 0.778 126 D N 1.324 121.762 120.400 0.063 0.000 2.325 126 D HA 0.495 5.135 4.640 0.000 0.000 0.225 126 D C 0.635 176.993 176.300 0.096 0.000 1.096 126 D CA 0.695 54.747 54.000 0.086 0.000 0.844 126 D CB -0.255 40.620 40.800 0.125 0.000 0.925 126 D HN 0.618 nan 8.370 nan 0.000 0.513 127 A N 0.443 123.256 122.820 -0.013 0.000 2.386 127 A HA 0.542 4.862 4.320 0.000 0.000 0.248 127 A C 0.434 178.009 177.584 -0.016 0.000 1.082 127 A CA -0.214 51.782 52.037 -0.069 0.000 0.789 127 A CB 0.745 19.468 19.000 -0.462 0.000 1.025 127 A HN 0.383 nan 8.150 nan 0.000 0.490 128 V N -1.931 117.999 119.914 0.026 0.000 3.141 128 V HA 0.892 5.012 4.120 0.000 0.000 0.312 128 V C 0.368 176.464 176.094 0.005 0.000 1.157 128 V CA -0.714 61.592 62.300 0.010 0.000 1.041 128 V CB 1.007 32.848 31.823 0.031 0.000 1.071 128 V HN 1.856 nan 8.190 nan 0.000 0.441 129 A N 0.527 123.342 122.820 -0.008 0.000 2.546 129 A HA 0.565 4.885 4.320 0.000 0.000 0.243 129 A C 1.478 179.070 177.584 0.014 0.000 1.063 129 A CA 0.923 52.955 52.037 -0.008 0.000 0.757 129 A CB -0.644 18.348 19.000 -0.015 0.000 0.991 129 A HN 2.854 nan 8.150 nan 0.000 0.503 130 G N 2.009 110.822 108.800 0.021 0.000 2.313 130 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 130 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 130 G C 0.066 175.002 174.900 0.060 0.000 1.023 130 G CA 0.203 45.323 45.100 0.034 0.000 0.626 130 G HN 0.791 nan 8.290 nan 0.000 0.503 131 D N 0.972 121.423 120.400 0.084 0.000 2.400 131 D HA 0.472 5.112 4.640 0.000 0.000 0.238 131 D C 0.845 177.235 176.300 0.149 0.000 1.157 131 D CA 0.380 54.471 54.000 0.153 0.000 0.889 131 D CB 0.846 41.795 40.800 0.248 0.000 1.199 131 D HN 0.410 nan 8.370 nan 0.000 0.436 132 I N 1.294 121.982 120.570 0.197 0.000 2.460 132 I HA 0.210 4.380 4.170 0.000 0.000 0.298 132 I C -0.388 175.874 176.117 0.242 0.000 0.989 132 I CA -1.056 60.351 61.300 0.178 0.000 1.173 132 I CB 1.631 39.711 38.000 0.133 0.000 1.338 132 I HN 0.053 nan 8.210 nan 0.000 0.456 133 L N 7.601 128.950 121.223 0.211 0.000 2.298 133 L HA 0.549 4.889 4.340 0.000 0.000 0.284 133 L C -1.251 175.766 176.870 0.246 0.000 1.013 133 L CA -0.423 54.550 54.840 0.222 0.000 0.824 133 L CB 1.369 43.543 42.059 0.192 0.000 1.221 133 L HN 0.484 nan 8.230 nan 0.000 0.418 134 L N 5.042 126.383 121.223 0.198 0.000 2.313 134 L HA 0.624 4.964 4.340 0.000 0.000 0.283 134 L C -0.824 176.137 176.870 0.152 0.000 1.013 134 L CA 0.219 55.177 54.840 0.197 0.000 0.816 134 L CB 1.470 43.610 42.059 0.135 0.000 1.236 134 L HN 0.774 nan 8.230 nan 0.000 0.419 135 Q N 2.779 122.711 119.800 0.220 0.000 2.451 135 Q HA 0.574 4.914 4.340 0.000 0.000 0.281 135 Q C -1.196 174.936 176.000 0.219 0.000 1.099 135 Q CA -0.903 54.977 55.803 0.129 0.000 0.806 135 Q CB 2.645 31.328 28.738 -0.092 0.000 1.419 135 Q HN 0.653 nan 8.270 nan 0.000 0.427 136 Q N -0.713 119.120 119.800 0.055 0.000 3.184 136 Q HA 0.530 4.870 4.340 0.000 0.000 0.236 136 Q C 0.280 176.283 176.000 0.006 0.000 1.038 136 Q CA -0.428 55.368 55.803 -0.012 0.000 0.857 136 Q CB 0.402 29.097 28.738 -0.072 0.000 1.957 136 Q HN 0.793 nan 8.270 nan 0.000 0.453 137 G N -0.475 108.320 108.800 -0.009 0.000 3.820 137 G HA2 0.123 4.083 3.960 0.000 0.000 0.293 137 G HA3 0.123 4.083 3.960 0.000 0.000 0.293 137 G C -0.281 174.723 174.900 0.174 0.000 1.152 137 G CA -0.193 45.034 45.100 0.212 0.000 0.921 137 G HN 0.460 nan 8.290 nan 0.000 0.544 138 N N -0.439 118.197 118.700 -0.107 0.000 2.412 138 N HA 0.191 4.931 4.740 0.000 0.000 0.184 138 N C -0.346 175.110 175.510 -0.089 0.000 1.101 138 N CA 0.031 52.982 53.050 -0.165 0.000 0.881 138 N CB 0.348 38.652 38.487 -0.304 0.000 0.969 138 N HN 0.212 nan 8.380 nan 0.000 0.459 139 F N 0.389 120.424 119.950 0.142 0.000 2.457 139 F HA 0.393 4.920 4.527 -0.000 0.000 0.330 139 F C 1.216 177.117 175.800 0.167 0.000 1.069 139 F CA -2.162 55.895 58.000 0.095 0.000 1.009 139 F CB 0.388 39.396 39.000 0.014 0.000 1.276 139 F HN -0.180 nan 8.300 nan 0.000 0.492 140 S N 0.827 116.718 115.700 0.318 0.000 2.596 140 S HA 0.136 4.606 4.470 0.000 0.000 0.260 140 S C 1.039 175.799 174.600 0.267 0.000 1.336 140 S CA -0.566 57.754 58.200 0.200 0.000 0.993 140 S CB 0.408 63.670 63.200 0.103 0.000 0.923 140 S HN 0.674 nan 8.310 nan 0.000 0.567 141 L N 0.564 121.910 121.223 0.205 0.000 2.017 141 L HA -0.076 4.264 4.340 0.000 0.000 0.208 141 L C 1.794 178.758 176.870 0.156 0.000 1.073 141 L CA 2.100 57.095 54.840 0.259 0.000 0.745 141 L CB -1.226 40.916 42.059 0.139 0.000 0.894 141 L HN 0.726 nan 8.230 nan 0.000 0.432 142 D N -0.190 120.264 120.400 0.090 0.000 2.117 142 D HA -0.229 4.411 4.640 0.000 0.000 0.197 142 D C 2.118 178.420 176.300 0.004 0.000 0.987 142 D CA 1.543 55.568 54.000 0.042 0.000 0.829 142 D CB -0.084 40.729 40.800 0.022 0.000 0.961 142 D HN 0.438 nan 8.370 nan 0.000 0.460 143 K N 0.197 120.594 120.400 -0.006 0.000 2.057 143 K HA -0.093 4.227 4.320 0.000 0.000 0.206 143 K C 1.984 178.514 176.600 -0.117 0.000 1.050 143 K CA 1.268 57.492 56.287 -0.105 0.000 0.935 143 K CB 0.063 32.462 32.500 -0.169 0.000 0.715 143 K HN -0.013 nan 8.250 nan 0.000 0.439 144 T N 0.530 115.082 114.554 -0.004 0.000 2.674 144 T HA -0.160 4.190 4.350 0.000 0.000 0.265 144 T C 1.824 176.409 174.700 -0.191 0.000 1.039 144 T CA 1.593 63.622 62.100 -0.118 0.000 1.150 144 T CB -0.236 68.594 68.868 -0.064 0.000 0.864 144 T HN 0.327 nan 8.240 nan 0.000 0.427 145 R N 1.128 121.607 120.500 -0.035 0.000 2.091 145 R HA -0.058 4.282 4.340 0.000 0.000 0.238 145 R C 2.539 178.848 176.300 0.016 0.000 1.136 145 R CA 1.530 57.647 56.100 0.029 0.000 0.959 145 R CB -0.552 29.771 30.300 0.039 0.000 0.856 145 R HN 0.357 nan 8.270 nan 0.000 0.437 146 A N 0.993 123.794 122.820 -0.031 0.000 1.883 146 A HA -0.155 4.165 4.320 0.000 0.000 0.217 146 A C 2.222 179.785 177.584 -0.036 0.000 1.186 146 A CA 1.517 53.535 52.037 -0.032 0.000 0.624 146 A CB -0.670 18.290 19.000 -0.068 0.000 0.822 146 A HN 0.380 nan 8.150 nan 0.000 0.444 147 L N -2.000 119.139 121.223 -0.140 0.000 2.046 147 L HA -0.184 4.156 4.340 0.000 0.000 0.208 147 L C 2.559 179.395 176.870 -0.057 0.000 1.077 147 L CA 1.462 56.202 54.840 -0.167 0.000 0.747 147 L CB -0.552 41.308 42.059 -0.331 0.000 0.896 147 L HN 0.460 nan 8.230 nan 0.000 0.432 148 F N -0.153 119.763 119.950 -0.058 0.000 2.186 148 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 148 F C 2.744 178.517 175.800 -0.045 0.000 1.090 148 F CA 0.769 58.723 58.000 -0.077 0.000 1.307 148 F CB -0.104 38.792 39.000 -0.173 0.000 1.019 148 F HN 0.121 nan 8.300 nan 0.000 0.489 149 Q N -0.829 119.064 119.800 0.155 0.000 2.119 149 Q HA -0.251 4.089 4.340 0.000 0.000 0.201 149 Q C 1.919 177.958 176.000 0.066 0.000 0.972 149 Q CA 1.717 57.568 55.803 0.080 0.000 0.847 149 Q CB -0.452 28.320 28.738 0.056 0.000 0.903 149 Q HN 0.532 nan 8.270 nan 0.000 0.433 150 Y N 1.117 121.407 120.300 -0.017 0.000 2.181 150 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 150 Y C 2.223 178.105 175.900 -0.030 0.000 1.146 150 Y CA 1.253 59.330 58.100 -0.039 0.000 1.164 150 Y CB -0.389 38.028 38.460 -0.072 0.000 0.982 150 Y HN 0.080 nan 8.280 nan 0.000 0.515 151 A N 1.191 124.035 122.820 0.040 0.000 1.865 151 A HA -0.130 4.190 4.320 0.000 0.000 0.217 151 A C 1.556 179.084 177.584 -0.094 0.000 1.191 151 A CA 1.002 53.031 52.037 -0.012 0.000 0.623 151 A CB -0.572 18.516 19.000 0.146 0.000 0.826 151 A HN 0.264 nan 8.150 nan 0.000 0.444 152 R N -0.681 119.794 120.500 -0.041 0.000 2.801 152 R HA 0.220 4.560 4.340 0.000 0.000 0.273 152 R C 1.471 177.695 176.300 -0.128 0.000 1.080 152 R CA 1.017 57.080 56.100 -0.063 0.000 1.197 152 R CB 0.151 30.430 30.300 -0.034 0.000 1.109 152 R HN 1.109 nan 8.270 nan 0.000 0.535 153 S N -0.633 114.998 115.700 -0.115 0.000 1.831 153 S HA -0.196 4.274 4.470 0.000 0.000 0.238 153 S C 1.050 175.535 174.600 -0.192 0.000 0.971 153 S CA 1.287 59.403 58.200 -0.140 0.000 1.450 153 S CB -0.741 62.367 63.200 -0.154 0.000 1.824 153 S HN 0.680 nan 8.310 nan 0.000 0.543 154 R N 3.258 123.602 120.500 -0.260 0.000 2.312 154 R HA 0.488 4.828 4.340 0.000 0.000 0.205 154 R C 1.699 177.910 176.300 -0.147 0.000 0.904 154 R CA 1.114 57.056 56.100 -0.264 0.000 1.052 154 R CB -0.191 29.860 30.300 -0.415 0.000 1.014 154 R HN 1.543 nan 8.270 nan 0.000 0.503 158 T N -0.021 114.561 114.554 0.047 0.000 2.794 158 T HA 0.794 5.144 4.350 0.000 0.000 0.280 158 T C -0.430 174.308 174.700 0.065 0.000 0.987 158 T CA -0.746 61.396 62.100 0.069 0.000 0.993 158 T CB 1.141 69.916 68.868 -0.155 0.000 0.939 158 T HN 0.407 nan 8.240 nan 0.000 0.449 159 V N 4.122 124.161 119.914 0.207 0.000 2.531 159 V HA 0.677 4.797 4.120 0.000 0.000 0.301 159 V C -1.178 175.155 176.094 0.398 0.000 1.034 159 V CA -0.909 61.521 62.300 0.216 0.000 0.865 159 V CB 1.493 33.421 31.823 0.175 0.000 0.995 159 V HN 0.920 nan 8.190 nan 0.000 0.424 160 F N 4.369 124.400 119.950 0.135 0.000 2.547 160 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 160 F C -0.434 175.447 175.800 0.136 0.000 1.121 160 F CA -1.324 56.783 58.000 0.179 0.000 0.911 160 F CB 1.998 41.048 39.000 0.083 0.000 1.179 160 F HN 0.533 nan 8.300 nan 0.000 0.443 161 N N 7.315 125.908 118.700 -0.179 0.000 2.696 161 N HA 0.397 5.137 4.740 0.000 0.000 0.246 161 N C -2.797 172.355 175.510 -0.596 0.000 1.057 161 N CA -2.341 50.546 53.050 -0.273 0.000 0.867 161 N CB 1.475 39.920 38.487 -0.070 0.000 1.141 161 N HN 0.203 nan 8.380 nan 0.000 0.517 162 P HA 0.054 nan 4.420 nan 0.000 0.235 162 P C -0.915 176.315 177.300 -0.118 0.000 1.720 162 P CA 0.199 62.858 63.100 -0.735 0.000 1.003 162 P CB -0.253 31.108 31.700 -0.566 0.000 1.968 163 S N 2.563 118.212 115.700 -0.085 0.000 2.619 163 S HA 0.541 5.011 4.470 0.000 0.000 0.280 163 S C -2.905 171.706 174.600 0.018 0.000 1.150 163 S CA -2.004 56.197 58.200 0.001 0.000 0.978 163 S CB 1.620 64.806 63.200 -0.024 0.000 1.041 163 S HN 0.000 nan 8.310 nan 0.000 0.485 164 P HA 0.097 nan 4.420 nan 0.000 0.269 164 P C 0.047 177.410 177.300 0.104 0.000 1.215 164 P CA -0.271 62.858 63.100 0.047 0.000 0.780 164 P CB 0.620 32.334 31.700 0.022 0.000 0.898 165 V N 2.468 122.419 119.914 0.062 0.000 2.924 165 V HA 0.209 4.329 4.120 0.000 0.000 0.305 165 V C 0.193 176.222 176.094 -0.109 0.000 1.073 165 V CA -0.003 62.336 62.300 0.065 0.000 1.098 165 V CB 0.437 32.289 31.823 0.048 0.000 1.000 165 V HN 0.695 nan 8.190 nan 0.000 0.484 166 N N 6.289 124.782 118.700 -0.345 0.000 2.480 166 N HA 0.448 5.188 4.740 0.000 0.000 0.289 166 N C -1.894 173.346 175.510 -0.450 0.000 1.073 166 N CA -1.753 50.909 53.050 -0.646 0.000 0.885 166 N CB 2.509 40.099 38.487 -1.495 0.000 1.421 166 N HN 0.355 nan 8.380 nan 0.000 0.503 167 P HA -0.128 nan 4.420 nan 0.000 0.217 167 P C 0.176 177.369 177.300 -0.177 0.000 1.148 167 P CA 1.203 64.221 63.100 -0.137 0.000 0.834 167 P CB 0.489 32.128 31.700 -0.102 0.000 0.783 168 D N -1.007 119.235 120.400 -0.263 0.000 2.348 168 D HA -0.029 4.611 4.640 0.000 0.000 0.216 168 D C 1.810 178.028 176.300 -0.136 0.000 0.970 168 D CA 0.451 54.286 54.000 -0.274 0.000 0.889 168 D CB -0.777 39.910 40.800 -0.188 0.000 0.912 168 D HN 0.352 nan 8.370 nan 0.000 0.524 169 F N 0.987 120.865 119.950 -0.119 0.000 2.451 169 F HA -0.137 4.390 4.527 0.000 0.000 0.299 169 F C 2.401 178.016 175.800 -0.309 0.000 1.101 169 F CA 0.073 58.006 58.000 -0.112 0.000 1.436 169 F CB -0.173 38.855 39.000 0.047 0.000 1.074 169 F HN 0.133 nan 8.300 nan 0.000 0.553 170 C N -1.359 117.920 119.300 -0.035 0.000 2.443 170 C HA -0.127 4.333 4.460 0.000 0.000 0.290 170 C C 1.753 176.782 174.990 0.066 0.000 1.476 170 C CA 0.508 59.544 59.018 0.030 0.000 1.772 170 C CB -2.311 25.544 27.740 0.192 0.000 1.714 170 C HN 0.455 nan 8.230 nan 0.000 0.562 171 H N -0.848 118.194 119.070 -0.047 0.000 2.575 171 H HA 0.210 4.766 4.556 -0.000 0.000 0.267 171 H C 1.392 176.655 175.328 -0.109 0.000 0.966 171 H CA -0.060 55.989 56.048 0.001 0.000 1.165 171 H CB 0.340 30.124 29.762 0.037 0.000 1.433 171 H HN 0.323 nan 8.280 nan 0.000 0.544 172 L N -0.847 120.237 121.223 -0.231 0.000 2.446 172 L HA -0.001 4.339 4.340 0.000 0.000 0.219 172 L C 1.294 177.950 176.870 -0.356 0.000 1.116 172 L CA 0.760 55.393 54.840 -0.345 0.000 0.844 172 L CB -0.704 41.036 42.059 -0.531 0.000 0.970 172 L HN 0.395 nan 8.230 nan 0.000 0.457 173 W N 0.772 122.019 121.300 -0.089 0.000 2.292 173 W HA -0.256 4.403 4.660 -0.000 0.000 0.304 173 W C -0.239 176.104 176.519 -0.293 0.000 1.228 173 W CA 0.561 57.747 57.345 -0.265 0.000 1.241 173 W CB -1.758 27.365 29.460 -0.562 0.000 1.142 173 W HN 0.186 nan 8.180 nan 0.000 0.520 174 P HA -0.161 nan 4.420 nan 0.000 0.220 174 P C 1.194 178.450 177.300 -0.074 0.000 1.148 174 P CA 1.485 64.566 63.100 -0.032 0.000 0.803 174 P CB -0.188 31.521 31.700 0.016 0.000 0.782 175 L N -1.855 119.283 121.223 -0.141 0.000 2.592 175 L HA 0.094 4.434 4.340 0.000 0.000 0.227 175 L C 0.455 177.112 176.870 -0.356 0.000 1.127 175 L CA -0.098 54.611 54.840 -0.218 0.000 0.884 175 L CB -0.126 41.789 42.059 -0.239 0.000 1.065 175 L HN -0.075 nan 8.230 nan 0.000 0.457 176 I N -0.147 120.260 120.570 -0.272 0.000 2.336 176 I HA 0.141 4.311 4.170 0.000 0.000 0.292 176 I C 0.573 176.636 176.117 -0.090 0.000 0.991 176 I CA -0.087 61.068 61.300 -0.242 0.000 1.227 176 I CB 1.332 39.320 38.000 -0.020 0.000 1.366 176 I HN -0.011 nan 8.210 nan 0.000 0.466 177 D N 5.185 125.537 120.400 -0.081 0.000 2.201 177 D HA 0.216 4.856 4.640 0.000 0.000 0.209 177 D C 0.545 176.846 176.300 0.001 0.000 0.961 177 D CA 1.407 55.389 54.000 -0.030 0.000 0.861 177 D CB 0.969 41.759 40.800 -0.018 0.000 0.997 177 D HN 0.372 nan 8.370 nan 0.000 0.486 178 I N 0.769 121.356 120.570 0.030 0.000 2.478 178 I HA 0.425 4.595 4.170 0.000 0.000 0.287 178 I C -0.856 175.325 176.117 0.108 0.000 1.042 178 I CA -0.808 60.525 61.300 0.055 0.000 1.067 178 I CB 2.247 40.283 38.000 0.061 0.000 1.233 178 I HN -0.203 nan 8.210 nan 0.000 0.431 179 A N 6.332 129.206 122.820 0.090 0.000 2.330 179 A HA 0.854 5.174 4.320 0.000 0.000 0.327 179 A C -0.899 176.729 177.584 0.073 0.000 1.155 179 A CA -0.522 51.598 52.037 0.138 0.000 0.803 179 A CB 1.470 20.518 19.000 0.079 0.000 1.208 179 A HN 0.429 nan 8.150 nan 0.000 0.477 180 V N 3.623 123.585 119.914 0.079 0.000 2.443 180 V HA 0.592 4.712 4.120 0.000 0.000 0.293 180 V C -0.169 175.938 176.094 0.022 0.000 1.021 180 V CA -0.338 61.999 62.300 0.062 0.000 0.848 180 V CB 1.114 32.993 31.823 0.094 0.000 0.998 180 V HN 1.123 nan 8.190 nan 0.000 0.424 181 V N 2.182 122.104 119.914 0.012 0.000 3.160 181 V HA 0.820 4.940 4.120 0.000 0.000 0.310 181 V C -0.679 175.411 176.094 -0.007 0.000 1.181 181 V CA -1.002 61.300 62.300 0.003 0.000 1.047 181 V CB 2.363 34.199 31.823 0.021 0.000 1.068 181 V HN 0.822 nan 8.190 nan 0.000 0.441 182 N N 0.354 119.051 118.700 -0.005 0.000 2.502 182 N HA 0.323 5.063 4.740 0.000 0.000 0.280 182 N C 0.868 176.385 175.510 0.012 0.000 1.223 182 N CA -0.222 52.822 53.050 -0.009 0.000 0.966 182 N CB 0.419 38.899 38.487 -0.012 0.000 1.203 182 N HN 0.867 nan 8.380 nan 0.000 0.565 183 E N -0.782 119.431 120.200 0.022 0.000 2.160 183 E HA -0.269 4.081 4.350 0.000 0.000 0.195 183 E C 1.187 177.798 176.600 0.018 0.000 0.991 183 E CA 1.658 58.072 56.400 0.024 0.000 0.810 183 E CB -0.450 29.272 29.700 0.037 0.000 0.742 183 E HN 0.552 nan 8.360 nan 0.000 0.466 184 S N 1.172 116.884 115.700 0.020 0.000 2.356 184 S HA -0.177 4.293 4.470 0.000 0.000 0.223 184 S C 1.873 176.495 174.600 0.036 0.000 1.032 184 S CA 1.481 59.695 58.200 0.023 0.000 1.005 184 S CB -0.136 63.075 63.200 0.020 0.000 0.867 184 S HN 0.405 nan 8.310 nan 0.000 0.449 185 E N 0.890 121.116 120.200 0.043 0.000 2.150 185 E HA -0.002 4.348 4.350 0.000 0.000 0.193 185 E C 2.366 179.019 176.600 0.088 0.000 0.985 185 E CA 0.903 57.349 56.400 0.075 0.000 0.814 185 E CB -0.316 29.427 29.700 0.071 0.000 0.752 185 E HN 0.622 nan 8.360 nan 0.000 0.466 186 A N 1.374 124.219 122.820 0.042 0.000 1.933 186 A HA -0.264 4.056 4.320 0.000 0.000 0.218 186 A C 2.083 179.678 177.584 0.018 0.000 1.175 186 A CA 1.667 53.709 52.037 0.008 0.000 0.628 186 A CB -0.333 18.651 19.000 -0.026 0.000 0.814 186 A HN 0.241 nan 8.150 nan 0.000 0.444 187 E N -0.946 119.269 120.200 0.024 0.000 2.086 187 E HA -0.080 4.270 4.350 0.000 0.000 0.190 187 E C 1.906 178.539 176.600 0.055 0.000 0.975 187 E CA 0.769 57.184 56.400 0.024 0.000 0.813 187 E CB -0.108 29.599 29.700 0.011 0.000 0.768 187 E HN 0.435 nan 8.360 nan 0.000 0.457 188 L N 0.662 121.926 121.223 0.069 0.000 2.056 188 L HA -0.088 4.252 4.340 0.000 0.000 0.207 188 L C 1.938 178.891 176.870 0.138 0.000 1.078 188 L CA 1.523 56.412 54.840 0.083 0.000 0.749 188 L CB -0.021 42.080 42.059 0.070 0.000 0.901 188 L HN 0.179 nan 8.230 nan 0.000 0.433 189 L N -1.394 119.955 121.223 0.211 0.000 2.554 189 L HA 0.122 4.462 4.340 0.000 0.000 0.225 189 L C 0.290 177.431 176.870 0.451 0.000 1.104 189 L CA -0.190 54.876 54.840 0.377 0.000 0.866 189 L CB -0.165 42.225 42.059 0.552 0.000 1.047 189 L HN 0.198 nan 8.230 nan 0.000 0.468 190 Q N 0.483 120.418 119.800 0.225 0.000 2.437 190 Q HA -0.144 4.196 4.340 0.000 0.000 0.354 190 Q C -2.133 173.875 176.000 0.013 0.000 1.402 190 Q CA 0.341 56.217 55.803 0.121 0.000 1.020 190 Q CB -1.545 27.281 28.738 0.146 0.000 1.220 190 Q HN 0.311 nan 8.270 nan 0.000 0.368 191 P HA 0.079 nan 4.420 nan 0.000 0.268 191 P C -0.542 176.390 177.300 -0.613 0.000 1.204 191 P CA 0.390 62.648 63.100 -1.402 0.000 0.768 191 P CB 0.212 30.953 31.700 -1.598 0.000 0.842 192 Y N -1.724 118.218 120.300 -0.597 0.000 2.562 192 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 192 Y C 1.014 176.837 175.900 -0.129 0.000 1.045 192 Y CA -0.841 57.118 58.100 -0.235 0.000 1.028 192 Y CB 0.731 39.138 38.460 -0.089 0.000 1.297 192 Y HN 0.660 nan 8.280 nan 0.000 0.463 193 G N 0.663 109.463 108.800 0.000 0.000 2.186 193 G HA2 -0.260 3.700 3.960 0.000 0.000 0.266 193 G HA3 -0.260 3.700 3.960 0.000 0.000 0.266 193 G C -0.304 174.533 174.900 -0.104 0.000 0.982 193 G CA 0.361 45.449 45.100 -0.021 0.000 0.670 193 G HN 0.804 nan 8.290 nan 0.000 0.533 194 V N 1.192 121.002 119.914 -0.172 0.000 2.530 194 V HA 0.236 4.356 4.120 0.000 0.000 0.282 194 V C 1.733 177.780 176.094 -0.079 0.000 1.048 194 V CA -0.205 62.016 62.300 -0.132 0.000 0.997 194 V CB 1.493 33.204 31.823 -0.188 0.000 0.987 194 V HN 0.186 nan 8.190 nan 0.000 0.477 195 K N 2.377 122.749 120.400 -0.046 0.000 2.074 195 K HA -0.081 4.239 4.320 0.000 0.000 0.209 195 K C 0.777 177.365 176.600 -0.020 0.000 1.048 195 K CA 1.202 57.473 56.287 -0.026 0.000 0.926 195 K CB -0.200 32.290 32.500 -0.016 0.000 0.713 195 K HN 0.692 nan 8.250 nan 0.000 0.444 196 T N 1.433 115.976 114.554 -0.018 0.000 2.847 196 T HA 0.439 4.789 4.350 0.000 0.000 0.291 196 T C -1.056 173.635 174.700 -0.014 0.000 0.998 196 T CA -0.652 61.446 62.100 -0.004 0.000 0.967 196 T CB 1.334 70.211 68.868 0.014 0.000 0.954 196 T HN -0.058 nan 8.240 nan 0.000 0.441 197 L N 5.021 126.233 121.223 -0.018 0.000 2.356 197 L HA 0.821 5.161 4.340 0.000 0.000 0.277 197 L C -1.341 175.543 176.870 0.024 0.000 0.996 197 L CA -0.576 54.242 54.840 -0.038 0.000 0.822 197 L CB 1.583 43.578 42.059 -0.106 0.000 1.256 197 L HN 0.429 nan 8.230 nan 0.000 0.413 198 V N 6.558 126.500 119.914 0.047 0.000 2.495 198 V HA 0.522 4.642 4.120 0.000 0.000 0.298 198 V C -0.172 175.968 176.094 0.077 0.000 1.031 198 V CA -0.382 61.981 62.300 0.105 0.000 0.871 198 V CB 1.790 33.710 31.823 0.162 0.000 0.988 198 V HN 0.622 nan 8.190 nan 0.000 0.432 199 I N 4.491 125.131 120.570 0.117 0.000 2.382 199 I HA 0.354 4.524 4.170 0.000 0.000 0.285 199 I C 0.431 176.597 176.117 0.082 0.000 1.007 199 I CA -0.308 61.048 61.300 0.093 0.000 1.142 199 I CB 2.069 40.137 38.000 0.114 0.000 1.289 199 I HN 0.708 nan 8.210 nan 0.000 0.453 200 T N 2.316 116.837 114.554 -0.054 0.000 2.882 200 T HA 0.388 4.738 4.350 0.000 0.000 0.287 200 T C -0.027 174.635 174.700 -0.064 0.000 0.992 200 T CA -0.554 61.431 62.100 -0.192 0.000 1.076 200 T CB 1.666 70.297 68.868 -0.395 0.000 0.961 200 T HN 0.620 nan 8.240 nan 0.000 0.490 201 Q N 1.795 121.564 119.800 -0.051 0.000 2.333 201 Q HA 0.377 4.717 4.340 0.000 0.000 0.365 201 Q C 1.151 177.148 176.000 -0.004 0.000 0.882 201 Q CA -0.481 55.337 55.803 0.024 0.000 1.124 201 Q CB 0.676 29.496 28.738 0.136 0.000 1.345 201 Q HN 1.231 nan 8.270 nan 0.000 0.409 202 G N 1.790 110.558 108.800 -0.054 0.000 2.652 202 G HA2 -0.471 3.489 3.960 0.000 0.000 0.318 202 G HA3 -0.471 3.489 3.960 0.000 0.000 0.318 202 G C 0.880 175.766 174.900 -0.023 0.000 1.295 202 G CA 0.352 45.430 45.100 -0.036 0.000 0.999 202 G HN 0.575 nan 8.290 nan 0.000 0.548 203 A N -0.266 122.557 122.820 0.005 0.000 2.178 203 A HA 0.403 4.723 4.320 0.000 0.000 0.218 203 A C 2.492 180.096 177.584 0.034 0.000 1.157 203 A CA 2.269 54.316 52.037 0.016 0.000 0.689 203 A CB -0.578 18.435 19.000 0.022 0.000 0.787 203 A HN 2.199 nan 8.150 nan 0.000 0.465 204 A N -1.049 121.802 122.820 0.052 0.000 2.411 204 A HA 0.496 4.816 4.320 0.000 0.000 0.251 204 A C 1.402 179.108 177.584 0.204 0.000 1.317 204 A CA 0.992 53.101 52.037 0.120 0.000 0.904 204 A CB -1.277 17.790 19.000 0.111 0.000 0.993 204 A HN 1.987 nan 8.150 nan 0.000 0.504 205 G N -1.146 107.670 108.800 0.027 0.000 2.542 205 G HA2 0.378 4.338 3.960 0.000 0.000 0.235 205 G HA3 0.378 4.338 3.960 0.000 0.000 0.235 205 G C -0.014 174.750 174.900 -0.225 0.000 1.286 205 G CA -0.270 44.709 45.100 -0.201 0.000 0.904 205 G HN 2.084 nan 8.290 nan 0.000 0.577 206 A N -2.013 120.549 122.820 -0.429 0.000 2.605 206 A HA 0.677 4.997 4.320 0.000 0.000 0.294 206 A C -1.432 176.032 177.584 -0.200 0.000 1.062 206 A CA 0.097 52.006 52.037 -0.212 0.000 0.682 206 A CB 0.783 19.601 19.000 -0.304 0.000 1.278 206 A HN 1.539 nan 8.150 nan 0.000 0.410 207 W N 0.181 121.513 121.300 0.053 0.000 2.639 207 W HA 0.662 5.322 4.660 0.000 0.000 0.347 207 W C -0.424 176.128 176.519 0.054 0.000 1.067 207 W CA -0.459 56.948 57.345 0.102 0.000 1.218 207 W CB 1.918 31.454 29.460 0.126 0.000 1.393 207 W HN 0.583 nan 8.180 nan 0.000 0.557 208 L N 3.547 124.967 121.223 0.329 0.000 2.319 208 L HA 0.728 5.068 4.340 0.000 0.000 0.281 208 L C -1.317 175.663 176.870 0.184 0.000 1.005 208 L CA -0.789 54.167 54.840 0.193 0.000 0.828 208 L CB 1.141 43.271 42.059 0.118 0.000 1.227 208 L HN 0.191 nan 8.230 nan 0.000 0.415 209 V N 6.258 126.239 119.914 0.111 0.000 2.444 209 V HA 0.561 4.681 4.120 0.000 0.000 0.294 209 V C -0.026 176.081 176.094 0.021 0.000 1.022 209 V CA -0.361 61.974 62.300 0.057 0.000 0.850 209 V CB 1.188 33.011 31.823 -0.000 0.000 0.992 209 V HN 0.951 nan 8.190 nan 0.000 0.426 210 Q N 2.284 122.097 119.800 0.021 0.000 3.074 210 Q HA 0.413 4.753 4.340 0.000 0.000 0.208 210 Q C -0.248 175.752 176.000 0.001 0.000 1.163 210 Q CA -0.802 55.006 55.803 0.008 0.000 0.358 210 Q CB 0.948 29.696 28.738 0.016 0.000 5.680 210 Q HN 0.682 nan 8.270 nan 0.000 0.297 211 E N 1.214 121.417 120.200 0.005 0.000 2.614 211 E HA 0.100 4.450 4.350 0.000 0.000 0.321 211 E C 0.214 176.816 176.600 0.004 0.000 1.354 211 E CA 0.470 56.872 56.400 0.003 0.000 1.469 211 E CB -0.605 29.098 29.700 0.005 0.000 1.197 211 E HN 0.806 nan 8.360 nan 0.000 0.497 212 G N 1.432 110.231 108.800 -0.001 0.000 2.284 212 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 212 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 212 G C 0.450 175.355 174.900 0.009 0.000 0.997 212 G CA -0.102 44.996 45.100 -0.003 0.000 0.621 212 G HN 0.373 nan 8.290 nan 0.000 0.534 213 Q N 0.882 120.695 119.800 0.023 0.000 2.332 213 Q HA 0.459 4.799 4.340 0.000 0.000 0.263 213 Q C 0.623 176.668 176.000 0.074 0.000 0.979 213 Q CA 0.428 56.257 55.803 0.045 0.000 0.885 213 Q CB 0.630 29.394 28.738 0.043 0.000 1.218 213 Q HN 0.616 nan 8.270 nan 0.000 0.405 214 R N 2.355 122.925 120.500 0.117 0.000 2.480 214 R HA 0.404 4.744 4.340 0.000 0.000 0.306 214 R C -0.450 176.037 176.300 0.311 0.000 0.958 214 R CA -0.467 55.767 56.100 0.223 0.000 0.861 214 R CB 1.598 32.014 30.300 0.194 0.000 1.171 214 R HN 0.498 nan 8.270 nan 0.000 0.445 215 Q N 2.557 122.565 119.800 0.345 0.000 2.321 215 Q HA 0.334 4.674 4.340 0.000 0.000 0.270 215 Q C -1.443 174.658 176.000 0.168 0.000 1.032 215 Q CA -0.721 55.213 55.803 0.219 0.000 0.784 215 Q CB 2.640 31.439 28.738 0.103 0.000 1.264 215 Q HN 0.415 nan 8.270 nan 0.000 0.448 216 F N 1.912 121.712 119.950 -0.250 0.000 2.421 216 F HA 0.515 5.042 4.527 -0.000 0.000 0.337 216 F C -0.942 174.643 175.800 -0.358 0.000 1.105 216 F CA -1.193 56.406 58.000 -0.669 0.000 1.049 216 F CB 1.046 39.359 39.000 -1.145 0.000 1.139 216 F HN 0.625 nan 8.300 nan 0.000 0.479 217 C N 9.545 128.102 119.300 -1.238 0.000 2.321 217 C HA 0.596 5.056 4.460 0.000 0.000 0.323 217 C C -2.558 171.778 174.990 -1.090 0.000 1.191 217 C CA -2.266 56.250 59.018 -0.837 0.000 1.455 217 C CB 0.043 27.557 27.740 -0.375 0.000 2.083 217 C HN 0.693 nan 8.230 nan 0.000 0.442 218 P HA 0.220 nan 4.420 nan 0.000 0.267 218 P C -0.359 176.803 177.300 -0.231 0.000 1.200 218 P CA 0.411 63.270 63.100 -0.403 0.000 0.772 218 P CB 0.585 32.210 31.700 -0.124 0.000 0.855 219 A N 2.878 125.624 122.820 -0.124 0.000 2.332 219 A HA 0.302 4.622 4.320 0.000 0.000 0.258 219 A C -0.221 177.352 177.584 -0.019 0.000 1.087 219 A CA -0.359 51.648 52.037 -0.050 0.000 0.802 219 A CB 0.160 19.148 19.000 -0.021 0.000 1.042 219 A HN 0.379 nan 8.150 nan 0.000 0.489 220 V N 3.218 123.136 119.914 0.007 0.000 2.368 220 V HA 0.206 4.326 4.120 0.000 0.000 0.266 220 V C -2.022 174.082 176.094 0.017 0.000 1.045 220 V CA -1.076 61.230 62.300 0.011 0.000 0.899 220 V CB 0.590 32.425 31.823 0.021 0.000 1.006 220 V HN 0.769 nan 8.190 nan 0.000 0.470 221 P HA 0.165 nan 4.420 nan 0.000 0.255 221 P C -0.383 176.929 177.300 0.019 0.000 1.161 221 P CA 0.691 63.801 63.100 0.016 0.000 0.768 221 P CB 0.325 32.033 31.700 0.014 0.000 0.746 222 A N 3.055 125.888 122.820 0.022 0.000 2.498 222 A HA 0.408 4.728 4.320 0.000 0.000 0.298 222 A C 1.035 178.633 177.584 0.022 0.000 1.075 222 A CA -0.533 51.518 52.037 0.023 0.000 0.714 222 A CB 1.168 20.186 19.000 0.030 0.000 1.299 222 A HN 0.398 nan 8.150 nan 0.000 0.407 223 E N 1.103 121.315 120.200 0.021 0.000 2.002 223 E HA 0.175 4.525 4.350 0.000 0.000 0.205 223 E C 0.558 177.171 176.600 0.021 0.000 1.020 223 E CA 2.607 59.019 56.400 0.019 0.000 0.856 223 E CB -0.101 29.609 29.700 0.017 0.000 0.788 223 E HN 2.184 nan 8.360 nan 0.000 0.477 224 A N -1.378 121.455 122.820 0.023 0.000 2.887 224 A HA -0.079 4.241 4.320 0.000 0.000 0.558 224 A C 0.122 177.719 177.584 0.023 0.000 0.649 224 A CA 0.316 52.368 52.037 0.025 0.000 0.469 224 A CB -1.579 17.435 19.000 0.024 0.000 3.149 224 A HN 0.282 nan 8.150 nan 0.000 0.476 225 L N 0.206 121.443 121.223 0.023 0.000 2.362 225 L HA 0.365 4.705 4.340 0.000 0.000 0.204 225 L C 0.336 177.219 176.870 0.020 0.000 1.060 225 L CA 1.145 55.996 54.840 0.019 0.000 0.827 225 L CB 0.416 42.484 42.059 0.015 0.000 1.027 225 L HN 0.787 nan 8.230 nan 0.000 0.474 226 D N -1.315 119.099 120.400 0.024 0.000 2.591 226 D HA 0.080 4.720 4.640 0.000 0.000 0.222 226 D C 0.505 176.827 176.300 0.037 0.000 1.360 226 D CA 0.025 54.041 54.000 0.026 0.000 0.967 226 D CB 1.530 42.338 40.800 0.014 0.000 1.456 226 D HN 0.093 nan 8.370 nan 0.000 0.588 227 T N -0.264 114.315 114.554 0.041 0.000 3.148 227 T HA 0.065 4.415 4.350 0.000 0.000 0.253 227 T C 0.843 175.583 174.700 0.066 0.000 1.134 227 T CA 0.143 62.274 62.100 0.052 0.000 1.051 227 T CB -0.373 68.520 68.868 0.042 0.000 0.959 227 T HN 0.288 nan 8.240 nan 0.000 0.525 228 T N 2.272 116.863 114.554 0.061 0.000 2.908 228 T HA 0.406 4.756 4.350 0.000 0.000 0.301 228 T C 1.535 176.317 174.700 0.137 0.000 1.019 228 T CA 0.812 62.957 62.100 0.076 0.000 1.152 228 T CB 0.175 69.073 68.868 0.050 0.000 0.966 228 T HN 0.729 nan 8.240 nan 0.000 0.540 229 G N 1.869 110.772 108.800 0.172 0.000 2.179 229 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 229 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 229 G C 1.161 176.193 174.900 0.219 0.000 0.977 229 G CA 0.370 45.644 45.100 0.290 0.000 0.641 229 G HN 1.050 nan 8.290 nan 0.000 0.533 230 A N 0.263 123.174 122.820 0.152 0.000 1.877 230 A HA 0.283 4.603 4.320 0.000 0.000 0.216 230 A C 2.807 180.459 177.584 0.112 0.000 1.186 230 A CA 2.376 54.488 52.037 0.124 0.000 0.620 230 A CB -1.043 18.009 19.000 0.087 0.000 0.822 230 A HN 1.607 nan 8.150 nan 0.000 0.443 231 G N -0.369 108.477 108.800 0.075 0.000 2.422 231 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 231 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 231 G C 1.115 176.070 174.900 0.092 0.000 1.146 231 G CA 1.170 46.309 45.100 0.065 0.000 0.769 231 G HN 0.479 nan 8.290 nan 0.000 0.547 232 D N 0.335 120.763 120.400 0.047 0.000 2.144 232 D HA -0.061 4.579 4.640 0.000 0.000 0.200 232 D C 2.659 178.913 176.300 -0.076 0.000 0.978 232 D CA 1.313 55.302 54.000 -0.018 0.000 0.833 232 D CB -0.477 40.291 40.800 -0.054 0.000 0.961 232 D HN 0.208 nan 8.370 nan 0.000 0.470 233 T N 0.653 115.161 114.554 -0.078 0.000 2.777 233 T HA -0.130 4.220 4.350 0.000 0.000 0.266 233 T C 1.728 176.420 174.700 -0.013 0.000 1.040 233 T CA 0.554 62.584 62.100 -0.117 0.000 1.141 233 T CB -0.447 68.401 68.868 -0.033 0.000 0.868 233 T HN 0.102 nan 8.240 nan 0.000 0.444 234 F N 1.438 121.354 119.950 -0.056 0.000 2.069 234 F HA -0.049 4.478 4.527 0.000 0.000 0.298 234 F C 2.106 177.885 175.800 -0.035 0.000 1.113 234 F CA 1.088 59.067 58.000 -0.035 0.000 1.214 234 F CB -0.383 38.604 39.000 -0.022 0.000 0.978 234 F HN 0.041 nan 8.300 nan 0.000 0.474 235 L N -0.063 121.281 121.223 0.202 0.000 2.017 235 L HA -0.159 4.181 4.340 0.000 0.000 0.208 235 L C 2.537 179.394 176.870 -0.023 0.000 1.073 235 L CA 1.696 56.599 54.840 0.104 0.000 0.745 235 L CB -0.817 41.304 42.059 0.105 0.000 0.894 235 L HN 0.215 nan 8.230 nan 0.000 0.432 236 A N -0.531 122.257 122.820 -0.054 0.000 1.883 236 A HA -0.057 4.263 4.320 0.000 0.000 0.217 236 A C 1.374 178.896 177.584 -0.103 0.000 1.186 236 A CA 1.399 53.386 52.037 -0.083 0.000 0.624 236 A CB -0.948 17.976 19.000 -0.126 0.000 0.822 236 A HN 0.263 nan 8.150 nan 0.000 0.444 240 A N -0.337 122.457 122.820 -0.044 0.000 1.902 240 A HA -0.168 4.152 4.320 0.000 0.000 0.217 240 A C 2.289 179.856 177.584 -0.030 0.000 1.181 240 A CA 2.565 54.577 52.037 -0.041 0.000 0.623 240 A CB -0.951 18.013 19.000 -0.061 0.000 0.818 240 A HN 0.546 nan 8.150 nan 0.000 0.443 241 S N -0.444 115.243 115.700 -0.022 0.000 2.359 241 S HA -0.081 4.389 4.470 0.000 0.000 0.224 241 S C 2.186 176.805 174.600 0.032 0.000 1.035 241 S CA 1.730 59.952 58.200 0.036 0.000 1.018 241 S CB -0.496 62.792 63.200 0.147 0.000 0.876 241 S HN 0.841 nan 8.310 nan 0.000 0.448 242 A N 1.253 124.078 122.820 0.007 0.000 1.898 242 A HA 0.083 4.403 4.320 0.000 0.000 0.216 242 A C 2.237 179.824 177.584 0.005 0.000 1.181 242 A CA 1.350 53.389 52.037 0.003 0.000 0.620 242 A CB -0.773 18.226 19.000 -0.003 0.000 0.819 242 A HN 0.569 nan 8.150 nan 0.000 0.442 243 L N -0.641 120.582 121.223 0.001 0.000 1.994 243 L HA -0.196 4.144 4.340 0.000 0.000 0.208 243 L C 2.548 179.418 176.870 0.000 0.000 1.071 243 L CA 1.317 56.159 54.840 0.002 0.000 0.745 243 L CB -0.609 41.449 42.059 -0.002 0.000 0.892 243 L HN 0.366 nan 8.230 nan 0.000 0.431 244 L N -0.611 120.610 121.223 -0.004 0.000 2.187 244 L HA -0.206 4.134 4.340 0.000 0.000 0.213 244 L C 2.229 179.100 176.870 0.002 0.000 1.100 244 L CA 1.242 56.078 54.840 -0.007 0.000 0.765 244 L CB -0.378 41.670 42.059 -0.018 0.000 0.904 244 L HN 0.230 nan 8.230 nan 0.000 0.437 245 R N -0.374 120.132 120.500 0.009 0.000 2.393 245 R HA 0.178 4.518 4.340 0.000 0.000 0.244 245 R C 1.060 177.365 176.300 0.008 0.000 0.920 245 R CA 0.489 56.596 56.100 0.012 0.000 1.076 245 R CB 0.466 30.779 30.300 0.022 0.000 1.119 245 R HN 0.336 nan 8.270 nan 0.000 0.524 246 G N 1.574 110.378 108.800 0.006 0.000 2.249 246 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 246 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 246 G C 0.180 175.084 174.900 0.006 0.000 1.036 246 G CA 0.622 45.726 45.100 0.006 0.000 0.824 246 G HN 0.283 nan 8.290 nan 0.000 0.504 247 V N -4.113 115.805 119.914 0.005 0.000 3.164 247 V HA 1.013 5.133 4.120 0.000 0.000 0.313 247 V C 0.558 176.654 176.094 0.004 0.000 1.188 247 V CA -0.662 61.640 62.300 0.004 0.000 1.058 247 V CB 1.487 33.310 31.823 -0.000 0.000 1.110 247 V HN 1.667 nan 8.190 nan 0.000 0.453 248 A N 0.455 123.277 122.820 0.004 0.000 2.286 248 A HA 0.842 5.162 4.320 0.000 0.000 0.286 248 A C -2.527 175.058 177.584 0.002 0.000 1.097 248 A CA -1.810 50.231 52.037 0.006 0.000 0.821 248 A CB -0.336 18.668 19.000 0.006 0.000 1.076 248 A HN 0.830 nan 8.150 nan 0.000 0.490 249 P HA 0.118 nan 4.420 nan 0.000 0.261 249 P C -1.041 176.257 177.300 -0.004 0.000 1.173 249 P CA 0.700 63.799 63.100 -0.001 0.000 0.760 249 P CB 0.348 32.056 31.700 0.013 0.000 0.783 250 D N 1.485 121.872 120.400 -0.022 0.000 2.636 250 D HA 0.446 5.086 4.640 0.000 0.000 0.275 250 D C 0.915 177.185 176.300 -0.050 0.000 1.130 250 D CA -0.910 53.075 54.000 -0.025 0.000 1.031 250 D CB 0.059 40.842 40.800 -0.029 0.000 1.451 250 D HN 0.133 nan 8.370 nan 0.000 0.505 251 A N -0.265 122.525 122.820 -0.050 0.000 1.917 251 A HA -0.177 4.143 4.320 0.000 0.000 0.219 251 A C 1.961 179.463 177.584 -0.137 0.000 1.182 251 A CA 2.119 54.112 52.037 -0.075 0.000 0.633 251 A CB -0.942 18.022 19.000 -0.060 0.000 0.819 251 A HN 0.541 nan 8.150 nan 0.000 0.448 252 L N -0.585 120.537 121.223 -0.169 0.000 2.141 252 L HA 0.036 4.376 4.340 0.000 0.000 0.209 252 L C 2.580 179.189 176.870 -0.434 0.000 1.094 252 L CA 1.983 56.636 54.840 -0.313 0.000 0.763 252 L CB -0.725 41.161 42.059 -0.288 0.000 0.908 252 L HN 0.332 nan 8.230 nan 0.000 0.437 253 A N -0.736 121.940 122.820 -0.240 0.000 1.930 253 A HA -0.142 4.178 4.320 0.000 0.000 0.217 253 A C 2.127 179.578 177.584 -0.221 0.000 1.175 253 A CA 1.798 53.734 52.037 -0.169 0.000 0.627 253 A CB -0.763 18.181 19.000 -0.092 0.000 0.815 253 A HN 0.422 nan 8.150 nan 0.000 0.443 254 L N -0.490 120.616 121.223 -0.194 0.000 2.141 254 L HA -0.079 4.261 4.340 0.000 0.000 0.209 254 L C 2.931 179.691 176.870 -0.182 0.000 1.094 254 L CA 1.654 56.384 54.840 -0.184 0.000 0.763 254 L CB -0.663 41.387 42.059 -0.015 0.000 0.908 254 L HN 0.388 nan 8.230 nan 0.000 0.437 255 A N -1.343 121.360 122.820 -0.194 0.000 1.898 255 A HA -0.233 4.087 4.320 0.000 0.000 0.216 255 A C 2.168 179.697 177.584 -0.091 0.000 1.181 255 A CA 1.688 53.629 52.037 -0.159 0.000 0.620 255 A CB -0.876 17.998 19.000 -0.211 0.000 0.819 255 A HN 0.553 nan 8.150 nan 0.000 0.442 256 H N -0.793 118.195 119.070 -0.137 0.000 2.321 256 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 256 H C 2.536 177.750 175.328 -0.191 0.000 1.087 256 H CA 0.784 56.750 56.048 -0.137 0.000 1.319 256 H CB 0.007 29.689 29.762 -0.133 0.000 1.379 256 H HN 0.557 nan 8.280 nan 0.000 0.501 257 A N 0.464 123.154 122.820 -0.217 0.000 1.940 257 A HA -0.200 4.120 4.320 0.000 0.000 0.219 257 A C 2.463 179.913 177.584 -0.224 0.000 1.176 257 A CA 1.830 53.574 52.037 -0.489 0.000 0.631 257 A CB -0.589 17.580 19.000 -1.383 0.000 0.814 257 A HN 0.305 nan 8.150 nan 0.000 0.446 258 S N -0.563 115.103 115.700 -0.057 0.000 2.368 258 S HA -0.148 4.322 4.470 0.000 0.000 0.225 258 S C 2.129 176.775 174.600 0.076 0.000 1.030 258 S CA 1.590 59.878 58.200 0.146 0.000 0.999 258 S CB -0.292 62.970 63.200 0.103 0.000 0.844 258 S HN 0.551 nan 8.310 nan 0.000 0.459 259 R N 1.807 122.327 120.500 0.033 0.000 2.083 259 R HA 0.070 4.410 4.340 0.000 0.000 0.237 259 R C 2.419 178.736 176.300 0.029 0.000 1.137 259 R CA 1.514 57.632 56.100 0.030 0.000 0.951 259 R CB -1.121 29.196 30.300 0.028 0.000 0.851 259 R HN 0.422 nan 8.270 nan 0.000 0.434 260 A N 0.364 123.191 122.820 0.012 0.000 1.873 260 A HA -0.041 4.279 4.320 0.000 0.000 0.215 260 A C 2.315 179.931 177.584 0.054 0.000 1.186 260 A CA 1.719 53.763 52.037 0.012 0.000 0.616 260 A CB -0.988 17.993 19.000 -0.031 0.000 0.823 260 A HN 0.355 nan 8.150 nan 0.000 0.442 261 A N -0.061 122.812 122.820 0.087 0.000 1.940 261 A HA 0.105 4.425 4.320 0.000 0.000 0.219 261 A C 2.475 180.122 177.584 0.105 0.000 1.176 261 A CA 2.164 54.281 52.037 0.134 0.000 0.631 261 A CB -0.992 18.148 19.000 0.234 0.000 0.814 261 A HN 1.105 nan 8.150 nan 0.000 0.446 262 A N -0.057 122.814 122.820 0.084 0.000 1.940 262 A HA -0.104 4.216 4.320 0.000 0.000 0.219 262 A C 2.100 179.719 177.584 0.059 0.000 1.176 262 A CA 1.553 53.627 52.037 0.063 0.000 0.631 262 A CB -0.591 18.438 19.000 0.048 0.000 0.814 262 A HN 0.531 nan 8.150 nan 0.000 0.446 263 I N -0.690 119.916 120.570 0.061 0.000 2.252 263 I HA -0.210 3.960 4.170 0.000 0.000 0.245 263 I C 2.575 178.739 176.117 0.079 0.000 1.102 263 I CA 1.717 63.053 61.300 0.060 0.000 1.385 263 I CB -0.719 37.316 38.000 0.057 0.000 1.064 263 I HN 0.240 nan 8.210 nan 0.000 0.414 264 T N 0.939 115.561 114.554 0.114 0.000 2.746 264 T HA -0.150 4.200 4.350 0.000 0.000 0.267 264 T C 1.987 176.748 174.700 0.101 0.000 1.039 264 T CA 1.804 63.995 62.100 0.152 0.000 1.142 264 T CB -0.456 68.556 68.868 0.240 0.000 0.866 264 T HN 0.384 nan 8.240 nan 0.000 0.444 265 V N 1.524 121.489 119.914 0.086 0.000 2.626 265 V HA -0.080 4.040 4.120 0.000 0.000 0.252 265 V C 2.326 178.447 176.094 0.045 0.000 1.067 265 V CA 1.780 64.118 62.300 0.063 0.000 1.081 265 V CB -1.281 30.575 31.823 0.056 0.000 0.686 265 V HN 0.564 nan 8.190 nan 0.000 0.468 266 S N -0.274 115.452 115.700 0.043 0.000 2.603 266 S HA 0.213 4.683 4.470 0.000 0.000 0.220 266 S C 0.892 175.507 174.600 0.024 0.000 0.967 266 S CA -0.299 57.920 58.200 0.031 0.000 0.920 266 S CB -0.246 62.972 63.200 0.030 0.000 0.773 266 S HN 0.744 nan 8.310 nan 0.000 0.529 267 R N 0.322 120.836 120.500 0.024 0.000 2.854 267 R HA 0.595 4.935 4.340 0.000 0.000 0.271 267 R C -0.695 175.602 176.300 -0.005 0.000 0.996 267 R CA -0.919 55.185 56.100 0.008 0.000 0.961 267 R CB 1.291 31.593 30.300 0.004 0.000 1.182 267 R HN 0.166 nan 8.270 nan 0.000 0.479 268 R N 0.232 120.722 120.500 -0.017 0.000 2.457 268 R HA 0.580 4.920 4.340 0.000 0.000 0.284 268 R C 0.212 176.478 176.300 -0.055 0.000 1.024 268 R CA 0.148 56.234 56.100 -0.023 0.000 1.025 268 R CB 1.419 31.711 30.300 -0.014 0.000 1.063 268 R HN 0.883 nan 8.270 nan 0.000 0.493 269 G N 0.506 109.272 108.800 -0.057 0.000 2.582 269 G HA2 -0.234 3.726 3.960 0.000 0.000 0.222 269 G HA3 -0.234 3.726 3.960 0.000 0.000 0.222 269 G C 0.011 174.806 174.900 -0.175 0.000 1.311 269 G CA -0.198 44.846 45.100 -0.093 0.000 0.915 269 G HN 0.528 nan 8.290 nan 0.000 0.528 270 T N -0.437 113.952 114.554 -0.275 0.000 3.422 270 T HA 0.332 4.682 4.350 0.000 0.000 0.192 270 T C 2.244 176.264 174.700 -1.134 0.000 0.857 270 T CA 1.081 62.895 62.100 -0.476 0.000 1.400 270 T CB -0.530 68.211 68.868 -0.211 0.000 1.864 270 T HN 1.064 nan 8.240 nan 0.000 0.415 271 L N 2.490 123.265 121.223 -0.746 0.000 2.013 271 L HA -0.105 4.235 4.340 0.000 0.000 0.212 271 L C 2.410 178.979 176.870 -0.502 0.000 1.073 271 L CA 2.612 57.073 54.840 -0.631 0.000 0.753 271 L CB -1.071 40.874 42.059 -0.190 0.000 0.890 271 L HN 0.481 nan 8.230 nan 0.000 0.432 272 S N -1.088 114.420 115.700 -0.320 0.000 2.507 272 S HA 0.017 4.487 4.470 0.000 0.000 0.235 272 S C 1.823 176.312 174.600 -0.185 0.000 0.988 272 S CA 0.599 58.695 58.200 -0.174 0.000 0.944 272 S CB -0.673 62.472 63.200 -0.090 0.000 0.762 272 S HN 0.534 nan 8.310 nan 0.000 0.526 273 A N 0.220 122.837 122.820 -0.339 0.000 2.147 273 A HA 0.466 4.786 4.320 0.000 0.000 0.211 273 A C 0.282 177.834 177.584 -0.055 0.000 1.160 273 A CA -0.349 51.569 52.037 -0.198 0.000 0.781 273 A CB -0.336 18.551 19.000 -0.188 0.000 0.842 273 A HN 0.434 nan 8.150 nan 0.000 0.475 274 F N 1.461 121.415 119.950 0.007 0.000 2.459 274 F HA 0.349 4.876 4.527 -0.000 0.000 0.346 274 F C -1.676 174.124 175.800 0.001 0.000 1.128 274 F CA -3.059 54.943 58.000 0.004 0.000 1.268 274 F CB -0.170 38.830 39.000 -0.001 0.000 1.161 274 F HN 0.052 nan 8.300 nan 0.000 0.583 275 P HA 0.206 nan 4.420 nan 0.000 0.272 275 P C -0.103 177.245 177.300 0.080 0.000 1.223 275 P CA -0.292 62.868 63.100 0.100 0.000 0.784 275 P CB 0.850 32.585 31.700 0.059 0.000 0.923 276 G N 0.545 109.374 108.800 0.048 0.000 2.528 276 G HA2 0.216 4.176 3.960 0.000 0.000 0.289 276 G HA3 0.216 4.176 3.960 0.000 0.000 0.289 276 G C 1.070 175.976 174.900 0.010 0.000 1.192 276 G CA -0.458 44.662 45.100 0.033 0.000 0.921 276 G HN 0.420 nan 8.290 nan 0.000 0.512 277 S N 0.173 115.876 115.700 0.004 0.000 2.380 277 S HA -0.240 4.230 4.470 0.000 0.000 0.229 277 S C 2.476 177.065 174.600 -0.018 0.000 1.043 277 S CA 1.848 60.041 58.200 -0.012 0.000 1.038 277 S CB -0.291 62.903 63.200 -0.010 0.000 0.872 277 S HN 0.692 nan 8.310 nan 0.000 0.456 278 R N 1.785 122.279 120.500 -0.010 0.000 2.148 278 R HA -0.196 4.144 4.340 0.000 0.000 0.230 278 R C 2.250 178.539 176.300 -0.018 0.000 1.120 278 R CA 1.887 57.980 56.100 -0.012 0.000 0.902 278 R CB -0.852 29.445 30.300 -0.004 0.000 0.839 278 R HN 0.534 nan 8.270 nan 0.000 0.431 279 E N 1.175 121.368 120.200 -0.012 0.000 2.118 279 E HA -0.189 4.161 4.350 0.000 0.000 0.195 279 E C 2.221 178.800 176.600 -0.035 0.000 0.992 279 E CA 1.245 57.636 56.400 -0.016 0.000 0.804 279 E CB -0.343 29.356 29.700 -0.002 0.000 0.741 279 E HN 0.330 nan 8.360 nan 0.000 0.458 280 L N 0.887 122.087 121.223 -0.039 0.000 2.017 280 L HA -0.187 4.153 4.340 0.000 0.000 0.208 280 L C 2.706 179.520 176.870 -0.093 0.000 1.073 280 L CA 1.086 55.886 54.840 -0.067 0.000 0.745 280 L CB -0.567 41.456 42.059 -0.060 0.000 0.894 280 L HN 0.159 nan 8.230 nan 0.000 0.432 281 A N 0.112 122.889 122.820 -0.072 0.000 1.865 281 A HA -0.231 4.089 4.320 0.000 0.000 0.217 281 A C 2.534 180.067 177.584 -0.085 0.000 1.191 281 A CA 2.008 53.999 52.037 -0.076 0.000 0.623 281 A CB -0.881 18.089 19.000 -0.050 0.000 0.826 281 A HN 0.414 nan 8.150 nan 0.000 0.444 282 A N -0.327 122.454 122.820 -0.065 0.000 1.883 282 A HA -0.106 4.214 4.320 0.000 0.000 0.217 282 A C 2.257 179.793 177.584 -0.081 0.000 1.186 282 A CA 1.620 53.623 52.037 -0.057 0.000 0.624 282 A CB -0.737 18.241 19.000 -0.036 0.000 0.822 282 A HN 0.747 nan 8.150 nan 0.000 0.444 283 L N -0.511 120.654 121.223 -0.097 0.000 2.012 283 L HA -0.151 4.189 4.340 0.000 0.000 0.210 283 L C 2.181 178.872 176.870 -0.298 0.000 1.073 283 L CA 1.663 56.427 54.840 -0.127 0.000 0.748 283 L CB -0.248 41.748 42.059 -0.106 0.000 0.891 283 L HN 0.414 nan 8.230 nan 0.000 0.431 284 L N -0.317 120.684 121.223 -0.370 0.000 2.456 284 L HA -0.057 4.283 4.340 0.000 0.000 0.224 284 L C 1.258 177.873 176.870 -0.426 0.000 1.148 284 L CA -0.045 54.420 54.840 -0.625 0.000 0.825 284 L CB -0.811 41.039 42.059 -0.349 0.000 0.937 284 L HN 0.289 nan 8.230 nan 0.000 0.450 285 T N 0.000 114.431 114.554 -0.204 0.000 3.816 285 T HA 0.000 4.350 4.350 0.000 0.000 0.228 285 T CA 0.000 62.056 62.100 -0.072 0.000 1.349 285 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658