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 3idz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRIVPFGAAR EVTGSAHLLL AGGRRVLLDC GMFQGKEEAR NHAPFGFDPK DATA SEQUENCE EVDAVLLTHA HLDHVGRLPK LFREGYRGPV YATRATVLLM EIVLEDALKV DATA SEQUENCE MDEPFFGPED VEEALGHLRP LEYGEWLRLG ALSLAFGQAG HLPGSAFVVA DATA SEQUENCE QGEGRTLVYS GDLGNREKDV LPDPSLPPLA DLVLAEGTYG DRPHRPYRET DATA SEQUENCE VREFLEILEK TLSQGGKVLI PTFAVERAQE ILYVLYTHGH RLPRAPIYLD DATA SEQUENCE SPMAGRVLSL YPRLVRYFSE EVQAHFLQGK NPFRPAGLEV VEHTEASKAL DATA SEQUENCE NRAPGPMVVL AGSGMLAGGR ILHHLKHGLS DPRNALVFVG YQPQGGLGAE DATA SEQUENCE IIARPPAVRI LGEEVPLRAS VHTLGGFQGH AGQDELLDWL QGEPRVVLVH DATA SEQUENCE GEEEKLLALG KLLALRGQEV SLARFGEGVP V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 R N 3.669 124.159 120.500 -0.016 0.000 2.795 2 R HA 0.796 5.134 4.340 -0.002 0.000 0.275 2 R C -1.407 174.871 176.300 -0.037 0.000 0.981 2 R CA -0.947 55.138 56.100 -0.025 0.000 0.917 2 R CB 3.037 33.322 30.300 -0.024 0.000 1.202 2 R HN 0.736 nan 8.270 nan 0.000 0.469 3 I N 1.704 122.242 120.570 -0.054 0.000 2.498 3 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 3 I C -1.269 174.786 176.117 -0.104 0.000 1.032 3 I CA -1.039 60.217 61.300 -0.074 0.000 1.073 3 I CB 1.903 39.850 38.000 -0.087 0.000 1.251 3 I HN 0.307 nan 8.210 nan 0.000 0.426 4 V N 8.405 128.250 119.914 -0.115 0.000 2.384 4 V HA 0.415 4.533 4.120 -0.002 0.000 0.287 4 V C -2.370 173.521 176.094 -0.337 0.000 1.020 4 V CA -1.845 60.308 62.300 -0.245 0.000 0.850 4 V CB 1.245 32.918 31.823 -0.250 0.000 0.987 4 V HN 0.627 nan 8.190 nan 0.000 0.436 5 P HA 0.285 nan 4.420 nan 0.000 0.276 5 P C -0.547 176.341 177.300 -0.686 0.000 1.253 5 P CA 0.139 63.130 63.100 -0.181 0.000 0.766 5 P CB 0.157 31.806 31.700 -0.085 0.000 0.845 6 F N 2.941 122.722 119.950 -0.283 0.000 2.850 6 F HA 0.549 5.075 4.527 -0.002 0.000 0.329 6 F C 1.078 176.907 175.800 0.048 0.000 1.182 6 F CA 0.097 57.863 58.000 -0.390 0.000 1.270 6 F CB 0.648 39.594 39.000 -0.089 0.000 0.979 6 F HN 0.418 nan 8.300 nan 0.000 0.506 7 G N -1.300 107.623 108.800 0.205 0.000 2.321 7 G HA2 0.483 4.441 3.960 -0.002 0.000 0.298 7 G HA3 0.483 4.441 3.960 -0.002 0.000 0.298 7 G C 0.037 175.053 174.900 0.193 0.000 1.385 7 G CA -0.090 45.173 45.100 0.273 0.000 0.856 7 G HN 0.705 nan 8.290 nan 0.000 0.584 8 A N -2.048 120.878 122.820 0.177 0.000 2.816 8 A HA 0.230 4.549 4.320 -0.002 0.000 0.270 8 A C 1.229 178.924 177.584 0.185 0.000 1.413 8 A CA 2.010 54.135 52.037 0.146 0.000 0.866 8 A CB -1.590 17.523 19.000 0.188 0.000 1.032 8 A HN 2.630 nan 8.150 nan 0.000 0.642 9 A N -0.965 121.989 122.820 0.222 0.000 2.310 9 A HA 0.635 4.954 4.320 -0.002 0.000 0.300 9 A C 1.148 178.804 177.584 0.120 0.000 1.269 9 A CA 0.554 52.695 52.037 0.173 0.000 0.909 9 A CB -0.047 19.086 19.000 0.221 0.000 1.144 9 A HN 1.444 nan 8.150 nan 0.000 0.540 10 R N -0.432 120.115 120.500 0.078 0.000 3.946 10 R HA -0.212 4.126 4.340 -0.002 0.000 0.329 10 R C 0.334 176.651 176.300 0.028 0.000 1.209 10 R CA 2.110 58.236 56.100 0.044 0.000 0.909 10 R CB -1.940 28.382 30.300 0.036 0.000 1.355 10 R HN 1.008 nan 8.270 nan 0.000 0.539 11 E N -2.603 117.618 120.200 0.035 0.000 2.433 11 E HA 0.536 4.885 4.350 -0.002 0.000 0.264 11 E C 0.438 176.989 176.600 -0.081 0.000 0.960 11 E CA -0.365 56.037 56.400 0.003 0.000 0.866 11 E CB 0.714 30.455 29.700 0.068 0.000 1.615 11 E HN -0.019 nan 8.360 nan 0.000 0.442 12 V N -2.737 117.082 119.914 -0.157 0.000 3.013 12 V HA 0.148 4.266 4.120 -0.002 0.000 0.238 12 V C 1.022 176.884 176.094 -0.386 0.000 1.161 12 V CA 1.070 63.098 62.300 -0.453 0.000 1.170 12 V CB -0.005 31.569 31.823 -0.415 0.000 0.917 12 V HN 0.771 nan 8.190 nan 0.000 0.478 13 T N -1.758 112.720 114.554 -0.126 0.000 2.788 13 T HA 0.575 4.924 4.350 -0.002 0.000 0.280 13 T C 1.275 175.853 174.700 -0.203 0.000 0.984 13 T CA 0.533 62.580 62.100 -0.089 0.000 0.972 13 T CB 0.739 69.634 68.868 0.044 0.000 1.039 13 T HN 1.898 nan 8.240 nan 0.000 0.530 14 G N 0.218 108.715 108.800 -0.506 0.000 2.143 14 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.249 14 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.249 14 G C 0.288 174.858 174.900 -0.549 0.000 0.981 14 G CA 0.075 44.548 45.100 -1.043 0.000 0.665 14 G HN 1.059 nan 8.290 nan 0.000 0.528 15 S N 0.468 115.931 115.700 -0.395 0.000 2.784 15 S HA 0.415 4.883 4.470 -0.002 0.000 0.322 15 S C 0.580 174.929 174.600 -0.418 0.000 1.234 15 S CA 1.194 59.168 58.200 -0.376 0.000 1.064 15 S CB 0.386 63.247 63.200 -0.566 0.000 0.787 15 S HN 2.000 nan 8.310 nan 0.000 0.506 16 A N 5.112 127.507 122.820 -0.708 0.000 2.534 16 A HA 0.521 4.840 4.320 -0.002 0.000 0.300 16 A C -1.314 175.762 177.584 -0.848 0.000 1.054 16 A CA -0.785 50.927 52.037 -0.543 0.000 0.858 16 A CB 0.936 19.827 19.000 -0.181 0.000 1.333 16 A HN 0.798 nan 8.150 nan 0.000 0.391 17 H N 2.533 121.479 119.070 -0.206 0.000 2.924 17 H HA 0.413 4.968 4.556 -0.002 0.000 0.333 17 H C -1.266 173.905 175.328 -0.262 0.000 0.979 17 H CA -0.685 55.218 56.048 -0.242 0.000 1.326 17 H CB 1.819 31.343 29.762 -0.397 0.000 1.600 17 H HN 0.563 nan 8.280 nan 0.000 0.520 18 L N 4.224 125.369 121.223 -0.130 0.000 2.290 18 L HA 0.229 4.568 4.340 -0.002 0.000 0.284 18 L C -0.692 176.108 176.870 -0.118 0.000 1.078 18 L CA -0.611 54.093 54.840 -0.226 0.000 0.815 18 L CB 0.547 42.403 42.059 -0.339 0.000 1.162 18 L HN 0.467 nan 8.230 nan 0.000 0.435 19 L N 6.680 127.836 121.223 -0.112 0.000 2.262 19 L HA 0.480 4.818 4.340 -0.002 0.000 0.288 19 L C -1.171 175.667 176.870 -0.054 0.000 1.035 19 L CA -0.041 54.760 54.840 -0.065 0.000 0.820 19 L CB 0.722 42.755 42.059 -0.043 0.000 1.204 19 L HN 0.540 nan 8.230 nan 0.000 0.424 20 L N 6.667 127.867 121.223 -0.037 0.000 2.264 20 L HA 0.876 5.215 4.340 -0.002 0.000 0.287 20 L C 0.053 176.915 176.870 -0.014 0.000 1.039 20 L CA -0.191 54.635 54.840 -0.023 0.000 0.829 20 L CB 0.592 42.643 42.059 -0.013 0.000 1.211 20 L HN 0.877 nan 8.230 nan 0.000 0.427 21 A N 1.580 124.394 122.820 -0.010 0.000 2.515 21 A HA 0.635 4.954 4.320 -0.002 0.000 0.292 21 A C 0.511 178.094 177.584 -0.001 0.000 1.065 21 A CA -0.036 51.999 52.037 -0.004 0.000 0.641 21 A CB 0.624 19.623 19.000 -0.001 0.000 1.306 21 A HN 0.804 nan 8.150 nan 0.000 0.441 22 G N -0.733 108.067 108.800 0.000 0.000 2.309 22 G HA2 0.181 4.140 3.960 -0.002 0.000 0.286 22 G HA3 0.181 4.140 3.960 -0.002 0.000 0.286 22 G C 1.883 176.784 174.900 0.002 0.000 1.002 22 G CA 1.789 46.889 45.100 0.001 0.000 0.786 22 G HN 2.949 nan 8.290 nan 0.000 0.511 23 G N -2.073 106.728 108.800 0.002 0.000 2.176 23 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.252 23 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.252 23 G C 0.279 175.182 174.900 0.006 0.000 1.024 23 G CA 1.031 46.134 45.100 0.004 0.000 0.755 23 G HN 1.029 nan 8.290 nan 0.000 0.507 24 R N -1.114 119.388 120.500 0.003 0.000 2.799 24 R HA 0.617 4.956 4.340 -0.002 0.000 0.270 24 R C -0.332 175.964 176.300 -0.008 0.000 1.010 24 R CA -0.927 55.176 56.100 0.004 0.000 0.916 24 R CB 1.222 31.528 30.300 0.009 0.000 1.228 24 R HN 0.274 nan 8.270 nan 0.000 0.469 25 R N 0.777 121.269 120.500 -0.014 0.000 2.388 25 R HA 0.481 4.820 4.340 -0.002 0.000 0.314 25 R C -0.928 175.334 176.300 -0.064 0.000 0.959 25 R CA -0.682 55.390 56.100 -0.047 0.000 0.851 25 R CB 2.005 32.272 30.300 -0.055 0.000 1.168 25 R HN 0.187 nan 8.270 nan 0.000 0.472 26 V N 4.813 124.682 119.914 -0.076 0.000 2.378 26 V HA 0.267 4.385 4.120 -0.002 0.000 0.288 26 V C 0.072 176.087 176.094 -0.133 0.000 1.016 26 V CA -0.791 61.465 62.300 -0.074 0.000 0.840 26 V CB 1.962 33.769 31.823 -0.026 0.000 0.994 26 V HN 0.601 nan 8.190 nan 0.000 0.431 27 L N 5.982 127.085 121.223 -0.201 0.000 2.313 27 L HA 0.429 4.768 4.340 -0.002 0.000 0.282 27 L C -1.031 175.760 176.870 -0.132 0.000 1.092 27 L CA -0.485 54.191 54.840 -0.274 0.000 0.831 27 L CB 1.315 43.109 42.059 -0.441 0.000 1.159 27 L HN 0.484 nan 8.230 nan 0.000 0.442 28 L N 5.637 126.800 121.223 -0.099 0.000 2.255 28 L HA 0.408 4.746 4.340 -0.002 0.000 0.289 28 L C -0.098 176.805 176.870 0.056 0.000 1.046 28 L CA 0.092 54.958 54.840 0.043 0.000 0.816 28 L CB 0.473 42.534 42.059 0.003 0.000 1.197 28 L HN 0.615 nan 8.230 nan 0.000 0.427 29 D N 1.305 121.789 120.400 0.141 0.000 10.852 29 D HA -0.271 4.368 4.640 -0.002 0.000 0.361 29 D C -0.358 175.921 176.300 -0.035 0.000 3.101 29 D CA 0.519 54.591 54.000 0.121 0.000 2.575 29 D CB -0.216 40.744 40.800 0.267 0.000 1.168 29 D HN 0.744 nan 8.370 nan 0.000 0.953 30 C N 1.945 121.226 119.300 -0.031 0.000 2.890 30 C HA 0.534 4.992 4.460 -0.002 0.000 0.264 30 C C 0.362 175.346 174.990 -0.011 0.000 0.934 30 C CA 0.445 59.433 59.018 -0.049 0.000 1.016 30 C CB -0.635 27.072 27.740 -0.056 0.000 1.704 30 C HN 0.718 nan 8.230 nan 0.000 0.671 31 G N 2.970 111.714 108.800 -0.092 0.000 2.451 31 G HA2 0.611 4.570 3.960 -0.002 0.000 0.303 31 G HA3 0.611 4.570 3.960 -0.002 0.000 0.303 31 G C -0.092 174.719 174.900 -0.148 0.000 1.166 31 G CA -0.611 44.441 45.100 -0.079 0.000 0.884 31 G HN 0.907 nan 8.290 nan 0.000 0.514 32 M N -0.227 119.354 119.600 -0.031 0.000 2.163 32 M HA 0.660 5.139 4.480 -0.002 0.000 0.305 32 M C -0.943 175.249 176.300 -0.179 0.000 1.166 32 M CA -0.166 55.110 55.300 -0.040 0.000 1.132 32 M CB 0.627 33.373 32.600 0.244 0.000 1.413 32 M HN 0.234 nan 8.290 nan 0.000 0.478 33 F N 0.095 120.050 119.950 0.008 0.000 2.380 33 F HA 0.525 5.051 4.527 -0.002 0.000 0.321 33 F C 0.131 175.945 175.800 0.024 0.000 1.103 33 F CA -0.173 57.826 58.000 -0.002 0.000 1.067 33 F CB 1.357 40.334 39.000 -0.039 0.000 1.265 33 F HN 0.578 nan 8.300 nan 0.000 0.517 34 Q N 0.068 120.005 119.800 0.228 0.000 2.379 34 Q HA 0.608 4.946 4.340 -0.002 0.000 0.278 34 Q C -0.160 175.907 176.000 0.112 0.000 1.068 34 Q CA -0.555 55.337 55.803 0.150 0.000 0.816 34 Q CB 2.784 31.597 28.738 0.126 0.000 1.387 34 Q HN 0.955 nan 8.270 nan 0.000 0.413 35 G N 1.239 110.093 108.800 0.089 0.000 2.482 35 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.214 35 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.214 35 G C -0.913 174.010 174.900 0.038 0.000 1.271 35 G CA -0.781 44.355 45.100 0.059 0.000 0.944 35 G HN 0.476 nan 8.290 nan 0.000 0.568 36 K N 1.316 121.724 120.400 0.014 0.000 3.006 36 K HA 0.308 4.626 4.320 -0.002 0.000 0.265 36 K C 0.327 176.904 176.600 -0.038 0.000 1.279 36 K CA 0.373 56.655 56.287 -0.009 0.000 1.229 36 K CB 0.052 32.543 32.500 -0.016 0.000 1.555 36 K HN 0.407 nan 8.250 nan 0.000 0.300 37 E N -0.334 119.846 120.200 -0.033 0.000 2.629 37 E HA -0.109 4.240 4.350 -0.002 0.000 0.203 37 E C 1.041 177.593 176.600 -0.079 0.000 0.939 37 E CA 0.175 56.510 56.400 -0.109 0.000 1.439 37 E CB 0.274 29.895 29.700 -0.132 0.000 1.490 37 E HN 0.412 nan 8.360 nan 0.000 0.804 38 E N 1.650 121.865 120.200 0.025 0.000 2.448 38 E HA -0.152 4.197 4.350 -0.002 0.000 0.203 38 E C 1.311 177.926 176.600 0.025 0.000 1.046 38 E CA 1.187 57.628 56.400 0.068 0.000 0.871 38 E CB -0.185 29.578 29.700 0.105 0.000 0.790 38 E HN 0.123 nan 8.360 nan 0.000 0.545 39 A N 1.338 124.154 122.820 -0.006 0.000 2.067 39 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 39 A C 2.190 179.750 177.584 -0.040 0.000 1.156 39 A CA 0.648 52.703 52.037 0.031 0.000 0.683 39 A CB -0.318 18.672 19.000 -0.018 0.000 0.808 39 A HN 0.184 nan 8.150 nan 0.000 0.455 40 R N 0.058 120.454 120.500 -0.173 0.000 2.237 40 R HA -0.053 4.286 4.340 -0.002 0.000 0.219 40 R C 1.163 177.346 176.300 -0.194 0.000 1.080 40 R CA 1.200 57.146 56.100 -0.255 0.000 0.995 40 R CB -0.406 29.531 30.300 -0.604 0.000 0.875 40 R HN 0.665 nan 8.270 nan 0.000 0.462 41 N N -0.277 118.261 118.700 -0.270 0.000 2.573 41 N HA -0.111 4.628 4.740 -0.002 0.000 0.187 41 N C 1.020 175.996 175.510 -0.890 0.000 1.107 41 N CA 0.359 52.954 53.050 -0.757 0.000 0.918 41 N CB 0.097 37.770 38.487 -1.357 0.000 0.966 41 N HN 0.320 nan 8.380 nan 0.000 0.448 42 H N -0.275 118.589 119.070 -0.343 0.000 2.604 42 H HA 0.266 4.821 4.556 -0.002 0.000 0.273 42 H C 0.786 176.007 175.328 -0.179 0.000 0.971 42 H CA 0.021 55.964 56.048 -0.177 0.000 1.249 42 H CB 0.350 30.062 29.762 -0.084 0.000 1.449 42 H HN 0.118 nan 8.280 nan 0.000 0.512 43 A N 3.203 125.963 122.820 -0.100 0.000 2.366 43 A HA 0.288 4.607 4.320 -0.002 0.000 0.249 43 A C -1.805 175.647 177.584 -0.220 0.000 1.084 43 A CA -1.083 50.878 52.037 -0.127 0.000 0.794 43 A CB -0.037 18.884 19.000 -0.132 0.000 1.034 43 A HN 0.033 nan 8.150 nan 0.000 0.491 44 P HA 0.052 nan 4.420 nan 0.000 0.271 44 P C 0.198 177.326 177.300 -0.285 0.000 1.233 44 P CA 0.002 62.946 63.100 -0.260 0.000 0.789 44 P CB 0.285 31.907 31.700 -0.130 0.000 0.951 45 F N 0.316 120.089 119.950 -0.295 0.000 2.051 45 F HA 0.046 4.571 4.527 -0.002 0.000 0.296 45 F C 2.276 177.880 175.800 -0.327 0.000 1.122 45 F CA 2.606 60.315 58.000 -0.485 0.000 1.201 45 F CB -1.055 37.124 39.000 -1.368 0.000 0.978 45 F HN 0.611 nan 8.300 nan 0.000 0.472 46 G N -1.408 107.248 108.800 -0.240 0.000 2.273 46 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.162 46 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.162 46 G C -0.089 174.736 174.900 -0.126 0.000 1.006 46 G CA -0.176 44.968 45.100 0.074 0.000 0.704 46 G HN 0.416 nan 8.290 nan 0.000 0.487 47 F N -0.557 119.174 119.950 -0.366 0.000 2.685 47 F HA 0.787 5.312 4.527 -0.002 0.000 0.315 47 F C -1.116 174.580 175.800 -0.174 0.000 1.126 47 F CA -1.877 55.929 58.000 -0.324 0.000 0.950 47 F CB 0.947 39.585 39.000 -0.604 0.000 1.360 47 F HN -0.061 nan 8.300 nan 0.000 0.469 48 D N 2.989 123.404 120.400 0.025 0.000 2.396 48 D HA 0.385 5.024 4.640 -0.002 0.000 0.225 48 D C -1.511 174.800 176.300 0.018 0.000 1.121 48 D CA -2.661 51.324 54.000 -0.026 0.000 0.853 48 D CB 1.431 42.239 40.800 0.012 0.000 1.043 48 D HN 0.260 nan 8.370 nan 0.000 0.500 49 P HA -0.212 nan 4.420 nan 0.000 0.217 49 P C 0.600 177.914 177.300 0.024 0.000 1.148 49 P CA 1.170 64.212 63.100 -0.097 0.000 0.828 49 P CB 0.287 31.899 31.700 -0.147 0.000 0.783 50 K N -0.517 119.909 120.400 0.043 0.000 2.439 50 K HA -0.046 4.273 4.320 -0.002 0.000 0.197 50 K C 1.556 178.198 176.600 0.070 0.000 1.041 50 K CA 0.617 56.944 56.287 0.067 0.000 0.970 50 K CB -0.029 32.491 32.500 0.034 0.000 0.773 50 K HN 0.118 nan 8.250 nan 0.000 0.479 51 E N 0.595 120.829 120.200 0.056 0.000 2.474 51 E HA 0.045 4.393 4.350 -0.002 0.000 0.195 51 E C -0.120 176.502 176.600 0.037 0.000 1.039 51 E CA 0.086 56.514 56.400 0.046 0.000 0.881 51 E CB 0.479 30.202 29.700 0.037 0.000 0.970 51 E HN -0.041 nan 8.360 nan 0.000 0.486 52 V N 2.288 122.224 119.914 0.036 0.000 2.649 52 V HA 0.024 4.142 4.120 -0.002 0.000 0.292 52 V C 1.158 177.333 176.094 0.135 0.000 1.055 52 V CA 0.078 62.364 62.300 -0.024 0.000 1.023 52 V CB 1.356 33.000 31.823 -0.298 0.000 0.992 52 V HN 0.041 nan 8.190 nan 0.000 0.480 53 D N 2.299 122.751 120.400 0.086 0.000 2.338 53 D HA 0.370 5.008 4.640 -0.002 0.000 0.208 53 D C 0.481 176.893 176.300 0.186 0.000 0.997 53 D CA 1.043 55.117 54.000 0.124 0.000 0.880 53 D CB 1.144 41.985 40.800 0.069 0.000 0.980 53 D HN 0.673 nan 8.370 nan 0.000 0.509 54 A N 0.161 123.077 122.820 0.161 0.000 2.597 54 A HA 0.509 4.828 4.320 -0.002 0.000 0.292 54 A C -1.785 175.853 177.584 0.090 0.000 1.057 54 A CA -0.598 51.573 52.037 0.224 0.000 0.674 54 A CB 1.724 20.889 19.000 0.275 0.000 1.278 54 A HN -0.045 nan 8.150 nan 0.000 0.416 55 V N 1.249 121.246 119.914 0.139 0.000 2.789 55 V HA 0.851 4.970 4.120 -0.002 0.000 0.311 55 V C -1.953 174.248 176.094 0.179 0.000 1.073 55 V CA -0.702 61.623 62.300 0.041 0.000 0.921 55 V CB 1.562 33.333 31.823 -0.087 0.000 1.009 55 V HN 0.919 nan 8.190 nan 0.000 0.426 56 L N 6.681 128.006 121.223 0.170 0.000 2.381 56 L HA 0.638 4.977 4.340 -0.002 0.000 0.274 56 L C -0.806 176.236 176.870 0.286 0.000 0.988 56 L CA -0.380 54.630 54.840 0.284 0.000 0.824 56 L CB 1.859 44.066 42.059 0.248 0.000 1.263 56 L HN 0.457 nan 8.230 nan 0.000 0.410 57 L N 2.214 123.606 121.223 0.282 0.000 2.309 57 L HA 0.474 4.813 4.340 -0.002 0.000 0.282 57 L C 1.369 178.278 176.870 0.066 0.000 1.036 57 L CA -0.129 54.803 54.840 0.153 0.000 0.806 57 L CB 1.333 43.431 42.059 0.065 0.000 1.220 57 L HN 0.814 nan 8.230 nan 0.000 0.429 58 T N -1.839 112.727 114.554 0.022 0.000 3.054 58 T HA 0.110 4.458 4.350 -0.002 0.000 0.259 58 T C 0.471 175.110 174.700 -0.101 0.000 1.092 58 T CA 0.522 62.571 62.100 -0.084 0.000 1.121 58 T CB -0.088 68.796 68.868 0.027 0.000 0.912 58 T HN 0.732 nan 8.240 nan 0.000 0.489 59 H N -2.423 116.526 119.070 -0.202 0.000 2.969 59 H HA 0.567 5.121 4.556 -0.002 0.000 0.304 59 H C 0.435 175.691 175.328 -0.121 0.000 1.400 59 H CA -0.524 55.383 56.048 -0.234 0.000 1.182 59 H CB 1.019 30.604 29.762 -0.296 0.000 1.865 59 H HN -0.004 nan 8.280 nan 0.000 0.512 60 A N 0.222 123.017 122.820 -0.042 0.000 2.216 60 A HA -0.049 4.270 4.320 -0.002 0.000 0.214 60 A C 0.576 178.234 177.584 0.123 0.000 1.160 60 A CA 0.257 52.292 52.037 -0.003 0.000 0.725 60 A CB -1.397 17.590 19.000 -0.022 0.000 0.784 60 A HN 0.669 nan 8.150 nan 0.000 0.472 61 H N -0.887 118.275 119.070 0.153 0.000 3.140 61 H HA -0.005 4.550 4.556 -0.002 0.000 0.316 61 H C 1.328 176.756 175.328 0.167 0.000 0.986 61 H CA -0.329 55.850 56.048 0.218 0.000 1.397 61 H CB 0.596 30.617 29.762 0.432 0.000 1.377 61 H HN 0.270 nan 8.280 nan 0.000 0.585 62 L N 3.519 124.911 121.223 0.283 0.000 2.137 62 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 62 L C 1.858 178.835 176.870 0.179 0.000 1.085 62 L CA 1.910 56.870 54.840 0.201 0.000 0.760 62 L CB -0.358 41.812 42.059 0.185 0.000 0.893 62 L HN 0.781 nan 8.230 nan 0.000 0.434 63 D N -3.256 117.262 120.400 0.197 0.000 2.352 63 D HA -0.105 4.534 4.640 -0.002 0.000 0.236 63 D C 0.988 177.306 176.300 0.030 0.000 1.148 63 D CA 0.306 54.372 54.000 0.110 0.000 0.844 63 D CB -0.214 40.651 40.800 0.108 0.000 0.933 63 D HN 0.536 nan 8.370 nan 0.000 0.507 64 H N -0.526 118.567 119.070 0.039 0.000 3.771 64 H HA 0.078 4.633 4.556 -0.002 0.000 0.260 64 H C 1.397 176.702 175.328 -0.039 0.000 1.158 64 H CA 0.527 56.551 56.048 -0.040 0.000 1.170 64 H CB 1.749 31.353 29.762 -0.263 0.000 1.539 64 H HN 0.182 nan 8.280 nan 0.000 0.634 65 V N -3.337 116.638 119.914 0.101 0.000 3.411 65 V HA 0.432 4.550 4.120 -0.002 0.000 0.287 65 V C 1.978 178.112 176.094 0.067 0.000 1.543 65 V CA 0.733 63.073 62.300 0.067 0.000 1.028 65 V CB 0.325 32.180 31.823 0.052 0.000 0.840 65 V HN 0.184 nan 8.190 nan 0.000 0.435 66 G N 1.702 110.563 108.800 0.102 0.000 2.574 66 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 66 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 66 G C 1.562 176.583 174.900 0.201 0.000 1.173 66 G CA 1.371 46.569 45.100 0.164 0.000 0.772 66 G HN 0.534 nan 8.290 nan 0.000 0.585 67 R N -0.394 120.238 120.500 0.219 0.000 2.320 67 R HA 0.270 4.609 4.340 -0.002 0.000 0.211 67 R C 2.087 178.525 176.300 0.229 0.000 0.931 67 R CA -0.391 55.916 56.100 0.344 0.000 1.071 67 R CB -0.117 30.423 30.300 0.401 0.000 1.025 67 R HN 0.317 nan 8.270 nan 0.000 0.495 68 L N 2.436 123.711 121.223 0.085 0.000 1.971 68 L HA -0.132 4.207 4.340 -0.002 0.000 0.215 68 L C -0.897 176.081 176.870 0.181 0.000 1.072 68 L CA 2.147 57.060 54.840 0.122 0.000 0.758 68 L CB -0.750 41.373 42.059 0.107 0.000 0.889 68 L HN 0.063 nan 8.230 nan 0.000 0.433 69 P HA -0.250 nan 4.420 nan 0.000 0.218 69 P C 1.387 178.708 177.300 0.035 0.000 1.146 69 P CA 1.729 64.716 63.100 -0.187 0.000 0.813 69 P CB -0.105 31.089 31.700 -0.843 0.000 0.778 70 K N -0.206 120.242 120.400 0.079 0.000 2.002 70 K HA -0.149 4.169 4.320 -0.002 0.000 0.209 70 K C 2.220 179.051 176.600 0.385 0.000 1.048 70 K CA 0.960 57.447 56.287 0.334 0.000 0.930 70 K CB -0.763 32.032 32.500 0.491 0.000 0.714 70 K HN -0.079 nan 8.250 nan 0.000 0.438 71 L N 0.757 122.223 121.223 0.405 0.000 2.089 71 L HA -0.180 4.159 4.340 -0.002 0.000 0.213 71 L C 1.867 178.753 176.870 0.025 0.000 1.079 71 L CA 1.780 56.688 54.840 0.114 0.000 0.758 71 L CB -0.440 41.453 42.059 -0.278 0.000 0.891 71 L HN 0.200 nan 8.230 nan 0.000 0.433 72 F N -1.073 118.957 119.950 0.134 0.000 2.293 72 F HA -0.022 4.503 4.527 -0.002 0.000 0.297 72 F C 2.647 178.499 175.800 0.086 0.000 1.089 72 F CA 1.124 59.178 58.000 0.091 0.000 1.377 72 F CB -0.434 38.581 39.000 0.025 0.000 1.051 72 F HN -0.003 nan 8.300 nan 0.000 0.511 73 R N 1.050 121.717 120.500 0.280 0.000 2.105 73 R HA -0.140 4.198 4.340 -0.002 0.000 0.239 73 R C 0.912 177.309 176.300 0.161 0.000 1.135 73 R CA 1.506 57.731 56.100 0.208 0.000 0.967 73 R CB -0.247 30.186 30.300 0.221 0.000 0.861 73 R HN 0.297 nan 8.270 nan 0.000 0.442 74 E N -0.956 119.344 120.200 0.167 0.000 2.335 74 E HA 0.109 4.457 4.350 -0.002 0.000 0.191 74 E C 0.407 177.057 176.600 0.083 0.000 1.077 74 E CA 0.327 56.801 56.400 0.124 0.000 1.010 74 E CB 0.686 30.481 29.700 0.159 0.000 1.141 74 E HN 0.647 nan 8.360 nan 0.000 0.452 75 G N 1.382 110.227 108.800 0.076 0.000 2.195 75 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.246 75 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.246 75 G C 0.020 174.916 174.900 -0.007 0.000 0.984 75 G CA 0.049 45.173 45.100 0.039 0.000 0.633 75 G HN 0.518 nan 8.290 nan 0.000 0.525 76 Y N 1.679 121.853 120.300 -0.211 0.000 2.511 76 Y HA 0.492 5.041 4.550 -0.002 0.000 0.332 76 Y C 1.203 176.853 175.900 -0.417 0.000 1.177 76 Y CA 0.087 57.957 58.100 -0.384 0.000 1.422 76 Y CB 0.469 38.538 38.460 -0.651 0.000 1.271 76 Y HN 0.048 nan 8.280 nan 0.000 0.550 77 R N 4.392 124.245 120.500 -1.078 0.000 2.582 77 R HA 0.214 4.553 4.340 -0.002 0.000 0.453 77 R C 0.033 175.824 176.300 -0.847 0.000 0.969 77 R CA 0.160 55.764 56.100 -0.827 0.000 1.113 77 R CB 0.592 30.712 30.300 -0.300 0.000 1.507 77 R HN 0.856 nan 8.270 nan 0.000 0.587 78 G N 1.820 109.711 108.800 -1.516 0.000 2.535 78 G HA2 0.464 4.422 3.960 -0.002 0.000 0.303 78 G HA3 0.464 4.422 3.960 -0.002 0.000 0.303 78 G C -2.431 172.350 174.900 -0.198 0.000 1.237 78 G CA -1.035 43.700 45.100 -0.608 0.000 0.986 78 G HN -0.149 nan 8.290 nan 0.000 0.494 79 P HA 0.252 nan 4.420 nan 0.000 0.272 79 P C -0.788 176.498 177.300 -0.023 0.000 1.230 79 P CA -0.198 62.868 63.100 -0.057 0.000 0.788 79 P CB 1.544 33.099 31.700 -0.242 0.000 0.949 80 V N 2.824 122.654 119.914 -0.141 0.000 2.398 80 V HA 0.227 4.346 4.120 -0.002 0.000 0.282 80 V C -0.539 175.466 176.094 -0.149 0.000 1.014 80 V CA -0.572 61.729 62.300 0.002 0.000 0.838 80 V CB 0.214 32.157 31.823 0.200 0.000 1.018 80 V HN 0.377 nan 8.190 nan 0.000 0.432 81 Y N 2.751 123.131 120.300 0.133 0.000 2.304 81 Y HA 0.758 5.306 4.550 -0.002 0.000 0.328 81 Y C 0.601 176.648 175.900 0.245 0.000 1.123 81 Y CA -0.028 58.151 58.100 0.132 0.000 1.218 81 Y CB 1.615 40.097 38.460 0.037 0.000 1.207 81 Y HN 0.789 nan 8.280 nan 0.000 0.495 82 A N 0.782 123.824 122.820 0.369 0.000 2.599 82 A HA 0.541 4.859 4.320 -0.002 0.000 0.294 82 A C -0.312 177.320 177.584 0.081 0.000 1.055 82 A CA -0.747 51.414 52.037 0.207 0.000 0.683 82 A CB 0.263 19.285 19.000 0.036 0.000 1.278 82 A HN 0.722 nan 8.150 nan 0.000 0.412 83 T N -0.540 113.906 114.554 -0.180 0.000 2.855 83 T HA 0.249 4.597 4.350 -0.002 0.000 0.314 83 T C 1.138 175.746 174.700 -0.153 0.000 1.077 83 T CA 0.228 62.207 62.100 -0.201 0.000 1.095 83 T CB 0.356 68.965 68.868 -0.432 0.000 0.987 83 T HN 0.665 nan 8.240 nan 0.000 0.546 84 R N 1.258 121.728 120.500 -0.049 0.000 2.127 84 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 84 R C 2.716 178.907 176.300 -0.181 0.000 1.134 84 R CA 1.315 57.394 56.100 -0.035 0.000 0.975 84 R CB -0.908 29.439 30.300 0.079 0.000 0.865 84 R HN 0.851 nan 8.270 nan 0.000 0.447 85 A N 0.358 122.869 122.820 -0.515 0.000 1.898 85 A HA -0.119 4.199 4.320 -0.002 0.000 0.216 85 A C 2.150 179.457 177.584 -0.462 0.000 1.181 85 A CA 1.700 53.261 52.037 -0.794 0.000 0.620 85 A CB -0.567 17.336 19.000 -1.827 0.000 0.819 85 A HN 0.228 nan 8.150 nan 0.000 0.442 86 T N -0.240 114.076 114.554 -0.397 0.000 2.777 86 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 86 T C 1.863 176.471 174.700 -0.153 0.000 1.040 86 T CA 1.494 63.443 62.100 -0.251 0.000 1.141 86 T CB -0.368 68.359 68.868 -0.235 0.000 0.868 86 T HN 0.166 nan 8.240 nan 0.000 0.444 87 V N 1.519 121.353 119.914 -0.133 0.000 2.490 87 V HA -0.108 4.011 4.120 -0.002 0.000 0.250 87 V C 2.384 178.436 176.094 -0.070 0.000 1.061 87 V CA 1.416 63.669 62.300 -0.079 0.000 1.064 87 V CB -0.694 31.093 31.823 -0.060 0.000 0.670 87 V HN 0.432 nan 8.190 nan 0.000 0.461 88 L N -1.123 120.047 121.223 -0.090 0.000 2.068 88 L HA -0.056 4.283 4.340 -0.002 0.000 0.204 88 L C 2.405 179.249 176.870 -0.045 0.000 1.076 88 L CA 1.163 55.967 54.840 -0.060 0.000 0.753 88 L CB -0.448 41.575 42.059 -0.061 0.000 0.910 88 L HN 0.258 nan 8.230 nan 0.000 0.439 89 L N -0.740 120.441 121.223 -0.069 0.000 1.989 89 L HA -0.284 4.055 4.340 -0.002 0.000 0.211 89 L C 2.765 179.630 176.870 -0.008 0.000 1.071 89 L CA 1.504 56.326 54.840 -0.031 0.000 0.749 89 L CB -0.448 41.576 42.059 -0.058 0.000 0.890 89 L HN 0.312 nan 8.230 nan 0.000 0.431 90 M N -0.569 119.017 119.600 -0.023 0.000 2.103 90 M HA -0.344 4.135 4.480 -0.002 0.000 0.255 90 M C 2.221 178.523 176.300 0.004 0.000 1.074 90 M CA 2.029 57.326 55.300 -0.005 0.000 1.090 90 M CB -0.581 32.007 32.600 -0.021 0.000 1.325 90 M HN 0.290 nan 8.290 nan 0.000 0.403 91 E N 0.547 120.743 120.200 -0.006 0.000 2.209 91 E HA -0.196 4.152 4.350 -0.002 0.000 0.196 91 E C 1.659 178.270 176.600 0.018 0.000 0.993 91 E CA 1.103 57.502 56.400 -0.001 0.000 0.819 91 E CB -0.030 29.665 29.700 -0.008 0.000 0.745 91 E HN 0.582 nan 8.360 nan 0.000 0.477 92 I N -0.377 120.209 120.570 0.027 0.000 2.703 92 I HA -0.130 4.039 4.170 -0.002 0.000 0.259 92 I C 2.044 178.197 176.117 0.060 0.000 1.151 92 I CA 0.156 61.481 61.300 0.042 0.000 1.470 92 I CB 0.280 38.306 38.000 0.043 0.000 1.112 92 I HN 0.006 nan 8.210 nan 0.000 0.437 93 V N 0.588 120.541 119.914 0.065 0.000 2.591 93 V HA -0.174 3.944 4.120 -0.002 0.000 0.249 93 V C 2.217 178.368 176.094 0.095 0.000 1.053 93 V CA 1.269 63.625 62.300 0.093 0.000 1.068 93 V CB -0.147 31.739 31.823 0.105 0.000 0.689 93 V HN 0.283 nan 8.190 nan 0.000 0.462 94 L N -0.486 120.779 121.223 0.070 0.000 2.162 94 L HA 0.057 4.395 4.340 -0.002 0.000 0.205 94 L C 2.244 179.172 176.870 0.097 0.000 1.086 94 L CA 1.595 56.480 54.840 0.074 0.000 0.778 94 L CB -0.454 41.615 42.059 0.017 0.000 0.928 94 L HN 0.288 nan 8.230 nan 0.000 0.446 95 E N -1.085 119.156 120.200 0.069 0.000 2.435 95 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 95 E C 1.356 177.994 176.600 0.064 0.000 1.029 95 E CA 0.524 56.963 56.400 0.065 0.000 0.865 95 E CB 0.149 29.875 29.700 0.042 0.000 0.833 95 E HN 0.479 nan 8.360 nan 0.000 0.510 96 D N 0.522 120.965 120.400 0.072 0.000 2.202 96 D HA -0.048 4.591 4.640 -0.002 0.000 0.214 96 D C 1.900 178.243 176.300 0.072 0.000 0.967 96 D CA 1.019 55.059 54.000 0.068 0.000 0.871 96 D CB 0.083 40.928 40.800 0.075 0.000 1.020 96 D HN 0.073 nan 8.370 nan 0.000 0.474 97 A N 1.382 124.261 122.820 0.099 0.000 2.076 97 A HA -0.071 4.247 4.320 -0.002 0.000 0.220 97 A C 2.451 180.071 177.584 0.060 0.000 1.160 97 A CA 0.722 52.823 52.037 0.106 0.000 0.653 97 A CB -0.751 18.348 19.000 0.165 0.000 0.801 97 A HN 0.444 nan 8.150 nan 0.000 0.455 98 L N -0.830 120.435 121.223 0.070 0.000 2.007 98 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 98 L C 2.541 179.378 176.870 -0.055 0.000 1.073 98 L CA 2.121 56.953 54.840 -0.014 0.000 0.744 98 L CB -0.362 41.745 42.059 0.080 0.000 0.898 98 L HN 0.455 nan 8.230 nan 0.000 0.435 99 K N -0.455 119.942 120.400 -0.005 0.000 2.097 99 K HA -0.105 4.213 4.320 -0.002 0.000 0.206 99 K C 0.693 177.287 176.600 -0.009 0.000 1.049 99 K CA 1.129 57.413 56.287 -0.006 0.000 0.933 99 K CB 0.141 32.649 32.500 0.014 0.000 0.717 99 K HN 0.260 nan 8.250 nan 0.000 0.442 100 V N 2.531 122.447 119.914 0.004 0.000 2.306 100 V HA 0.241 4.360 4.120 -0.002 0.000 0.286 100 V C -0.289 175.809 176.094 0.007 0.000 1.404 100 V CA -0.185 62.122 62.300 0.012 0.000 1.467 100 V CB -0.066 31.776 31.823 0.031 0.000 1.459 100 V HN 0.279 nan 8.190 nan 0.000 0.518 101 M N 0.567 120.152 119.600 -0.026 0.000 2.395 101 M HA 0.470 4.949 4.480 -0.002 0.000 0.307 101 M C 0.101 176.392 176.300 -0.015 0.000 1.091 101 M CA -0.496 54.784 55.300 -0.034 0.000 0.919 101 M CB 2.214 34.726 32.600 -0.146 0.000 1.662 101 M HN 0.243 nan 8.290 nan 0.000 0.440 102 D N 2.141 122.557 120.400 0.027 0.000 2.083 102 D HA -0.032 4.606 4.640 -0.002 0.000 0.225 102 D C -0.305 176.025 176.300 0.050 0.000 0.974 102 D CA 1.368 55.392 54.000 0.040 0.000 0.906 102 D CB 0.198 41.035 40.800 0.063 0.000 1.028 102 D HN 0.586 nan 8.370 nan 0.000 0.446 103 E N 2.388 122.659 120.200 0.119 0.000 1.963 103 E HA 0.190 4.539 4.350 -0.002 0.000 0.274 103 E C -2.102 174.643 176.600 0.242 0.000 1.061 103 E CA -1.830 54.680 56.400 0.184 0.000 0.847 103 E CB 0.799 30.654 29.700 0.259 0.000 1.083 103 E HN 0.248 nan 8.360 nan 0.000 0.402 104 P HA -0.074 nan 4.420 nan 0.000 0.260 104 P C -0.055 177.245 177.300 0.001 0.000 1.207 104 P CA 0.086 63.103 63.100 -0.139 0.000 0.780 104 P CB -0.240 31.357 31.700 -0.171 0.000 0.789 105 F N 3.759 123.557 119.950 -0.253 0.000 2.684 105 F HA 0.511 5.036 4.527 -0.002 0.000 0.298 105 F C -0.362 175.486 175.800 0.081 0.000 1.120 105 F CA -1.331 56.559 58.000 -0.183 0.000 1.332 105 F CB -0.320 38.300 39.000 -0.633 0.000 0.986 105 F HN 0.136 nan 8.300 nan 0.000 0.524 106 F N -2.019 117.813 119.950 -0.196 0.000 2.767 106 F HA 0.687 5.212 4.527 -0.002 0.000 0.317 106 F C -0.324 175.400 175.800 -0.127 0.000 1.119 106 F CA -1.669 56.249 58.000 -0.136 0.000 0.971 106 F CB 0.075 38.957 39.000 -0.196 0.000 1.251 106 F HN 0.109 nan 8.300 nan 0.000 0.450 107 G N 0.381 109.271 108.800 0.151 0.000 2.795 107 G HA2 0.681 4.639 3.960 -0.002 0.000 0.267 107 G HA3 0.681 4.639 3.960 -0.002 0.000 0.267 107 G C -2.387 172.606 174.900 0.156 0.000 1.362 107 G CA -1.397 43.736 45.100 0.054 0.000 1.048 107 G HN 0.512 nan 8.290 nan 0.000 0.547 108 P HA -0.028 nan 4.420 nan 0.000 0.220 108 P C 0.855 178.192 177.300 0.062 0.000 1.152 108 P CA 1.198 64.340 63.100 0.072 0.000 0.812 108 P CB 0.295 32.016 31.700 0.035 0.000 0.792 109 E N 0.338 120.574 120.200 0.059 0.000 2.204 109 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 109 E C 1.736 178.364 176.600 0.046 0.000 0.989 109 E CA 1.052 57.479 56.400 0.045 0.000 0.824 109 E CB -0.953 28.776 29.700 0.048 0.000 0.756 109 E HN 0.314 nan 8.360 nan 0.000 0.477 110 D N 0.331 120.781 120.400 0.085 0.000 2.137 110 D HA -0.063 4.576 4.640 -0.002 0.000 0.202 110 D C 1.999 178.280 176.300 -0.032 0.000 0.970 110 D CA 0.967 55.011 54.000 0.075 0.000 0.837 110 D CB -0.013 40.883 40.800 0.160 0.000 0.981 110 D HN 0.086 nan 8.370 nan 0.000 0.475 111 V N 1.504 121.417 119.914 -0.001 0.000 2.490 111 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 111 V C 2.428 178.462 176.094 -0.101 0.000 1.061 111 V CA 1.520 63.778 62.300 -0.070 0.000 1.064 111 V CB -0.493 31.349 31.823 0.032 0.000 0.670 111 V HN 0.219 nan 8.190 nan 0.000 0.461 112 E N 0.457 120.619 120.200 -0.064 0.000 2.047 112 E HA -0.279 4.069 4.350 -0.002 0.000 0.191 112 E C 2.199 178.722 176.600 -0.129 0.000 0.987 112 E CA 1.455 57.811 56.400 -0.074 0.000 0.799 112 E CB 0.011 29.689 29.700 -0.035 0.000 0.752 112 E HN 0.610 nan 8.360 nan 0.000 0.449 113 E N 0.709 120.823 120.200 -0.143 0.000 2.038 113 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 113 E C 1.788 178.083 176.600 -0.508 0.000 1.000 113 E CA 1.688 57.978 56.400 -0.184 0.000 0.803 113 E CB -0.410 29.232 29.700 -0.097 0.000 0.750 113 E HN 0.356 nan 8.360 nan 0.000 0.448 114 A N 0.674 122.969 122.820 -0.875 0.000 1.859 114 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 114 A C 2.372 179.650 177.584 -0.510 0.000 1.198 114 A CA 1.890 53.165 52.037 -1.271 0.000 0.629 114 A CB -1.095 17.509 19.000 -0.659 0.000 0.830 114 A HN 0.353 nan 8.150 nan 0.000 0.446 115 L N -0.608 120.446 121.223 -0.282 0.000 2.081 115 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 115 L C 2.685 179.470 176.870 -0.142 0.000 1.080 115 L CA 1.062 55.809 54.840 -0.155 0.000 0.754 115 L CB -0.855 41.139 42.059 -0.108 0.000 0.893 115 L HN 0.532 nan 8.230 nan 0.000 0.433 116 G N -1.762 106.939 108.800 -0.166 0.000 2.559 116 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.216 116 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.216 116 G C 0.847 175.588 174.900 -0.265 0.000 1.126 116 G CA 0.381 45.373 45.100 -0.180 0.000 0.778 116 G HN 0.469 nan 8.290 nan 0.000 0.543 117 H N -0.976 117.979 119.070 -0.192 0.000 2.592 117 H HA 0.385 4.939 4.556 -0.002 0.000 0.279 117 H C 0.519 175.791 175.328 -0.094 0.000 1.089 117 H CA -0.560 55.426 56.048 -0.103 0.000 1.150 117 H CB 0.338 30.112 29.762 0.019 0.000 1.575 117 H HN 0.123 nan 8.280 nan 0.000 0.547 118 L N 1.670 122.872 121.223 -0.035 0.000 2.416 118 L HA 0.280 4.619 4.340 -0.002 0.000 0.272 118 L C 0.214 177.031 176.870 -0.089 0.000 1.161 118 L CA 0.242 55.052 54.840 -0.049 0.000 0.845 118 L CB 0.633 42.665 42.059 -0.045 0.000 1.119 118 L HN 0.174 nan 8.230 nan 0.000 0.464 119 R N 4.369 124.792 120.500 -0.130 0.000 2.575 119 R HA 0.426 4.765 4.340 -0.002 0.000 0.293 119 R C -2.554 173.761 176.300 0.026 0.000 0.983 119 R CA -1.822 54.214 56.100 -0.107 0.000 0.887 119 R CB 2.315 32.451 30.300 -0.273 0.000 1.184 119 R HN 0.349 nan 8.270 nan 0.000 0.445 120 P HA 0.144 nan 4.420 nan 0.000 0.275 120 P C -1.016 176.383 177.300 0.165 0.000 1.227 120 P CA -0.385 62.771 63.100 0.094 0.000 0.781 120 P CB 1.128 32.857 31.700 0.049 0.000 0.906 121 L N 2.239 123.562 121.223 0.168 0.000 2.680 121 L HA 0.333 4.672 4.340 -0.002 0.000 0.260 121 L C -0.379 176.561 176.870 0.118 0.000 0.975 121 L CA -0.286 54.633 54.840 0.131 0.000 0.920 121 L CB 1.270 43.397 42.059 0.115 0.000 1.234 121 L HN 0.159 nan 8.230 nan 0.000 0.429 122 E N 2.222 122.421 120.200 -0.001 0.000 2.385 122 E HA 0.261 4.609 4.350 -0.002 0.000 0.254 122 E C -0.868 175.660 176.600 -0.118 0.000 1.228 122 E CA -0.340 55.992 56.400 -0.114 0.000 0.956 122 E CB 0.318 29.980 29.700 -0.065 0.000 1.116 122 E HN 0.414 nan 8.360 nan 0.000 0.507 123 Y N -0.255 120.063 120.300 0.030 0.000 2.610 123 Y HA 0.253 4.802 4.550 -0.002 0.000 0.332 123 Y C 1.709 177.552 175.900 -0.095 0.000 1.201 123 Y CA 1.066 59.143 58.100 -0.037 0.000 1.465 123 Y CB 0.138 38.553 38.460 -0.075 0.000 1.283 123 Y HN 0.700 nan 8.280 nan 0.000 0.563 124 G N 1.580 110.358 108.800 -0.037 0.000 2.160 124 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.251 124 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.251 124 G C -0.270 174.529 174.900 -0.169 0.000 1.008 124 G CA -0.085 44.950 45.100 -0.109 0.000 0.724 124 G HN 0.619 nan 8.290 nan 0.000 0.514 125 E N -0.900 119.135 120.200 -0.276 0.000 2.158 125 E HA 0.454 4.802 4.350 -0.002 0.000 0.271 125 E C -0.502 175.852 176.600 -0.410 0.000 0.911 125 E CA -0.897 55.384 56.400 -0.198 0.000 0.767 125 E CB 1.013 30.645 29.700 -0.114 0.000 1.120 125 E HN 0.324 nan 8.360 nan 0.000 0.405 126 W N 2.936 124.178 121.300 -0.096 0.000 2.315 126 W HA 0.303 4.962 4.660 -0.002 0.000 0.316 126 W C -0.331 176.084 176.519 -0.173 0.000 1.211 126 W CA -0.485 56.783 57.345 -0.128 0.000 1.201 126 W CB 0.588 29.997 29.460 -0.084 0.000 1.184 126 W HN 0.298 nan 8.180 nan 0.000 0.544 127 L N 4.876 126.075 121.223 -0.040 0.000 2.295 127 L HA 0.509 4.847 4.340 -0.002 0.000 0.285 127 L C -0.389 176.470 176.870 -0.019 0.000 1.035 127 L CA -0.799 53.941 54.840 -0.167 0.000 0.806 127 L CB 0.680 42.485 42.059 -0.423 0.000 1.214 127 L HN 0.242 nan 8.230 nan 0.000 0.426 128 R N 6.519 127.004 120.500 -0.026 0.000 2.288 128 R HA 0.502 4.841 4.340 -0.002 0.000 0.326 128 R C -1.462 174.832 176.300 -0.010 0.000 0.959 128 R CA -0.395 55.707 56.100 0.003 0.000 0.834 128 R CB 0.995 31.301 30.300 0.010 0.000 1.157 128 R HN 0.602 nan 8.270 nan 0.000 0.470 129 L N 2.707 123.927 121.223 -0.005 0.000 2.353 129 L HA 0.348 4.686 4.340 -0.002 0.000 0.270 129 L C 1.091 177.965 176.870 0.006 0.000 1.003 129 L CA -0.402 54.440 54.840 0.003 0.000 0.862 129 L CB 1.625 43.686 42.059 0.003 0.000 1.221 129 L HN 0.894 nan 8.230 nan 0.000 0.430 130 G N 3.013 111.818 108.800 0.007 0.000 2.591 130 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.298 130 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.298 130 G C 0.640 175.539 174.900 -0.002 0.000 1.195 130 G CA 0.463 45.565 45.100 0.004 0.000 0.989 130 G HN 0.799 nan 8.290 nan 0.000 0.551 131 A N -0.346 122.472 122.820 -0.003 0.000 2.379 131 A HA 0.694 5.012 4.320 -0.002 0.000 0.236 131 A C 0.938 178.518 177.584 -0.007 0.000 1.272 131 A CA 0.611 52.642 52.037 -0.010 0.000 0.886 131 A CB -0.046 18.948 19.000 -0.011 0.000 0.962 131 A HN 0.916 nan 8.150 nan 0.000 0.504 132 L N 0.390 121.614 121.223 0.002 0.000 2.357 132 L HA 0.499 4.837 4.340 -0.002 0.000 0.273 132 L C -0.624 176.265 176.870 0.032 0.000 1.080 132 L CA -0.274 54.575 54.840 0.015 0.000 0.803 132 L CB 1.762 43.829 42.059 0.014 0.000 1.174 132 L HN 0.115 nan 8.230 nan 0.000 0.443 133 S N 4.658 120.403 115.700 0.074 0.000 2.561 133 S HA 0.675 5.144 4.470 -0.002 0.000 0.303 133 S C -0.878 173.910 174.600 0.314 0.000 1.110 133 S CA -0.485 57.823 58.200 0.181 0.000 1.034 133 S CB 1.557 64.803 63.200 0.077 0.000 1.010 133 S HN 0.398 nan 8.310 nan 0.000 0.482 134 L N 2.389 123.762 121.223 0.250 0.000 2.381 134 L HA 0.981 5.319 4.340 -0.002 0.000 0.268 134 L C -0.282 176.334 176.870 -0.424 0.000 0.997 134 L CA -0.565 54.265 54.840 -0.017 0.000 0.818 134 L CB 1.993 43.966 42.059 -0.143 0.000 1.310 134 L HN 0.737 nan 8.230 nan 0.000 0.416 135 A N 1.345 123.761 122.820 -0.673 0.000 2.594 135 A HA 0.837 5.155 4.320 -0.002 0.000 0.295 135 A C -1.666 175.581 177.584 -0.562 0.000 1.071 135 A CA -0.426 51.018 52.037 -0.989 0.000 0.685 135 A CB 1.179 19.039 19.000 -1.899 0.000 1.285 135 A HN 0.351 nan 8.150 nan 0.000 0.405 136 F N 0.533 120.247 119.950 -0.393 0.000 2.397 136 F HA 0.690 5.216 4.527 -0.003 0.000 0.331 136 F C 1.054 176.672 175.800 -0.304 0.000 1.090 136 F CA -0.409 57.420 58.000 -0.285 0.000 1.065 136 F CB 2.116 40.964 39.000 -0.252 0.000 1.184 136 F HN 0.757 nan 8.300 nan 0.000 0.499 137 G N 1.104 109.676 108.800 -0.381 0.000 2.638 137 G HA2 0.441 4.400 3.960 -0.002 0.000 0.302 137 G HA3 0.441 4.400 3.960 -0.002 0.000 0.302 137 G C -1.545 172.843 174.900 -0.853 0.000 1.365 137 G CA -0.791 43.815 45.100 -0.824 0.000 0.987 137 G HN 0.437 nan 8.290 nan 0.000 0.495 138 Q N 0.397 119.857 119.800 -0.566 0.000 2.269 138 Q HA 0.389 4.728 4.340 -0.002 0.000 0.300 138 Q C 0.790 176.753 176.000 -0.062 0.000 1.070 138 Q CA 1.105 56.628 55.803 -0.466 0.000 0.957 138 Q CB 1.105 29.577 28.738 -0.443 0.000 1.131 138 Q HN 0.733 nan 8.270 nan 0.000 0.377 139 A N 3.540 126.333 122.820 -0.044 0.000 2.419 139 A HA 0.426 4.744 4.320 -0.002 0.000 0.233 139 A C 1.153 178.698 177.584 -0.064 0.000 1.217 139 A CA 0.349 52.418 52.037 0.053 0.000 0.944 139 A CB -0.337 18.672 19.000 0.015 0.000 1.025 139 A HN 1.304 nan 8.150 nan 0.000 0.524 140 G N -0.169 108.572 108.800 -0.098 0.000 2.421 140 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.300 140 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.300 140 G C 0.442 175.266 174.900 -0.127 0.000 0.974 140 G CA 1.333 46.363 45.100 -0.117 0.000 1.062 140 G HN 0.877 nan 8.290 nan 0.000 0.514 141 H N -1.014 117.875 119.070 -0.301 0.000 2.695 141 H HA 0.629 5.184 4.556 -0.002 0.000 0.267 141 H C 0.947 176.028 175.328 -0.412 0.000 0.973 141 H CA 0.860 56.665 56.048 -0.406 0.000 1.223 141 H CB 0.447 29.869 29.762 -0.567 0.000 1.442 141 H HN 0.387 nan 8.280 nan 0.000 0.478 142 L N 0.060 121.031 121.223 -0.421 0.000 2.671 142 L HA 0.357 4.696 4.340 -0.002 0.000 0.259 142 L C -2.563 174.097 176.870 -0.350 0.000 1.021 142 L CA -2.353 52.228 54.840 -0.432 0.000 0.871 142 L CB 2.691 44.433 42.059 -0.528 0.000 1.472 142 L HN -0.061 nan 8.230 nan 0.000 0.410 143 P HA 0.116 nan 4.420 nan 0.000 0.258 143 P C 0.475 177.407 177.300 -0.612 0.000 1.214 143 P CA 0.901 63.661 63.100 -0.566 0.000 0.872 143 P CB 0.113 31.392 31.700 -0.702 0.000 0.890 144 G N 2.075 110.597 108.800 -0.462 0.000 2.131 144 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.201 144 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.201 144 G C 0.230 174.941 174.900 -0.315 0.000 1.000 144 G CA 0.023 44.837 45.100 -0.477 0.000 0.680 144 G HN 0.676 nan 8.290 nan 0.000 0.514 145 S N -0.526 115.055 115.700 -0.198 0.000 2.616 145 S HA 0.971 5.440 4.470 -0.002 0.000 0.277 145 S C 0.216 174.749 174.600 -0.111 0.000 1.234 145 S CA 0.720 58.809 58.200 -0.186 0.000 1.028 145 S CB 2.541 65.605 63.200 -0.228 0.000 0.988 145 S HN 2.089 nan 8.310 nan 0.000 0.522 146 A N 1.456 124.170 122.820 -0.177 0.000 2.599 146 A HA 0.756 5.074 4.320 -0.002 0.000 0.290 146 A C -0.857 176.691 177.584 -0.061 0.000 1.101 146 A CA -1.112 50.840 52.037 -0.141 0.000 0.674 146 A CB 0.544 19.424 19.000 -0.200 0.000 1.277 146 A HN 1.270 nan 8.150 nan 0.000 0.419 147 F N -0.627 119.355 119.950 0.053 0.000 2.509 147 F HA 0.863 5.389 4.527 -0.003 0.000 0.334 147 F C -0.296 175.620 175.800 0.193 0.000 1.060 147 F CA -1.246 56.776 58.000 0.037 0.000 0.997 147 F CB 0.947 40.034 39.000 0.146 0.000 1.271 147 F HN 0.301 nan 8.300 nan 0.000 0.488 148 V N 1.793 121.993 119.914 0.476 0.000 2.581 148 V HA 0.581 4.700 4.120 -0.002 0.000 0.303 148 V C -0.530 175.791 176.094 0.378 0.000 1.041 148 V CA -0.868 61.661 62.300 0.381 0.000 0.907 148 V CB 1.664 33.716 31.823 0.383 0.000 0.994 148 V HN 0.725 nan 8.190 nan 0.000 0.442 149 V N 2.977 123.019 119.914 0.213 0.000 2.487 149 V HA 0.848 4.966 4.120 -0.002 0.000 0.298 149 V C 0.010 176.205 176.094 0.168 0.000 1.028 149 V CA -0.448 61.984 62.300 0.219 0.000 0.860 149 V CB 1.656 33.616 31.823 0.228 0.000 0.991 149 V HN 1.024 nan 8.190 nan 0.000 0.427 150 A N 4.630 127.560 122.820 0.182 0.000 2.357 150 A HA 0.770 5.088 4.320 -0.002 0.000 0.295 150 A C -0.728 176.940 177.584 0.141 0.000 1.121 150 A CA -0.566 51.565 52.037 0.157 0.000 0.742 150 A CB 1.208 20.270 19.000 0.104 0.000 1.181 150 A HN 0.769 nan 8.150 nan 0.000 0.454 151 Q N 0.563 120.453 119.800 0.151 0.000 2.312 151 Q HA 0.707 5.046 4.340 -0.002 0.000 0.263 151 Q C -0.078 175.945 176.000 0.038 0.000 0.995 151 Q CA -0.472 55.377 55.803 0.076 0.000 0.853 151 Q CB 2.540 31.302 28.738 0.039 0.000 1.300 151 Q HN 1.124 nan 8.270 nan 0.000 0.448 152 G N 0.844 109.653 108.800 0.016 0.000 2.498 152 G HA2 0.246 4.204 3.960 -0.002 0.000 0.301 152 G HA3 0.246 4.204 3.960 -0.002 0.000 0.301 152 G C -1.134 173.765 174.900 -0.002 0.000 1.577 152 G CA -0.817 44.285 45.100 0.004 0.000 0.868 152 G HN 0.694 nan 8.290 nan 0.000 0.599 153 E N -0.334 119.861 120.200 -0.009 0.000 2.389 153 E HA -0.213 4.136 4.350 -0.002 0.000 0.243 153 E C 1.465 178.059 176.600 -0.011 0.000 1.154 153 E CA 1.332 57.727 56.400 -0.010 0.000 0.723 153 E CB -1.262 28.435 29.700 -0.006 0.000 1.261 153 E HN 2.478 nan 8.360 nan 0.000 0.390 154 G N -0.194 108.597 108.800 -0.016 0.000 2.180 154 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.263 154 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.263 154 G C 0.204 175.098 174.900 -0.011 0.000 0.989 154 G CA 1.021 46.111 45.100 -0.017 0.000 0.692 154 G HN 0.222 nan 8.290 nan 0.000 0.526 155 R N -0.568 119.930 120.500 -0.004 0.000 2.832 155 R HA 0.760 5.098 4.340 -0.002 0.000 0.271 155 R C -0.734 175.574 176.300 0.014 0.000 0.996 155 R CA -0.469 55.632 56.100 0.002 0.000 0.977 155 R CB 1.297 31.598 30.300 0.003 0.000 1.168 155 R HN 0.101 nan 8.270 nan 0.000 0.482 156 T N 2.091 116.657 114.554 0.020 0.000 2.906 156 T HA 0.310 4.659 4.350 -0.002 0.000 0.302 156 T C -0.860 173.867 174.700 0.045 0.000 1.002 156 T CA -0.568 61.557 62.100 0.041 0.000 0.988 156 T CB 1.043 69.935 68.868 0.039 0.000 0.972 156 T HN 0.290 nan 8.240 nan 0.000 0.447 157 L N 4.884 126.147 121.223 0.067 0.000 2.309 157 L HA 0.853 5.192 4.340 -0.002 0.000 0.282 157 L C -1.086 175.857 176.870 0.122 0.000 1.036 157 L CA -0.451 54.434 54.840 0.075 0.000 0.806 157 L CB 1.335 43.435 42.059 0.067 0.000 1.220 157 L HN 0.416 nan 8.230 nan 0.000 0.429 158 V N 5.670 125.660 119.914 0.128 0.000 2.487 158 V HA 0.317 4.436 4.120 -0.002 0.000 0.298 158 V C -1.201 175.064 176.094 0.284 0.000 1.028 158 V CA -0.493 61.919 62.300 0.188 0.000 0.860 158 V CB 1.445 33.302 31.823 0.057 0.000 0.991 158 V HN 0.730 nan 8.190 nan 0.000 0.427 159 Y N 4.325 124.755 120.300 0.216 0.000 2.587 159 Y HA 0.281 4.829 4.550 -0.002 0.000 0.328 159 Y C 1.613 177.687 175.900 0.289 0.000 0.980 159 Y CA -0.133 58.081 58.100 0.191 0.000 1.272 159 Y CB 1.702 40.261 38.460 0.165 0.000 1.094 159 Y HN 0.814 nan 8.280 nan 0.000 0.503 160 S N 3.899 119.654 115.700 0.092 0.000 2.407 160 S HA -0.066 4.402 4.470 -0.002 0.000 0.235 160 S C 1.416 175.778 174.600 -0.397 0.000 1.036 160 S CA 1.294 59.419 58.200 -0.125 0.000 1.013 160 S CB -0.941 62.055 63.200 -0.340 0.000 0.820 160 S HN 1.466 nan 8.310 nan 0.000 0.476 161 G N 1.468 109.730 108.800 -0.896 0.000 2.574 161 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.286 161 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.286 161 G C -0.912 173.774 174.900 -0.357 0.000 1.212 161 G CA 0.370 45.059 45.100 -0.684 0.000 0.979 161 G HN 0.581 nan 8.290 nan 0.000 0.557 162 D N 1.035 121.208 120.400 -0.378 0.000 2.381 162 D HA 0.557 5.195 4.640 -0.002 0.000 0.235 162 D C 0.200 176.138 176.300 -0.602 0.000 1.068 162 D CA -0.479 53.166 54.000 -0.592 0.000 0.832 162 D CB 1.190 41.398 40.800 -0.986 0.000 1.101 162 D HN 0.334 nan 8.370 nan 0.000 0.515 163 L N 2.354 123.265 121.223 -0.520 0.000 2.290 163 L HA 0.453 4.791 4.340 -0.002 0.000 0.284 163 L C 1.424 178.113 176.870 -0.303 0.000 1.078 163 L CA -0.258 54.308 54.840 -0.457 0.000 0.815 163 L CB 0.636 42.291 42.059 -0.674 0.000 1.162 163 L HN 0.321 nan 8.230 nan 0.000 0.435 164 G N 2.905 111.589 108.800 -0.193 0.000 2.588 164 G HA2 0.039 3.998 3.960 -0.002 0.000 0.278 164 G HA3 0.039 3.998 3.960 -0.002 0.000 0.278 164 G C 0.026 174.850 174.900 -0.127 0.000 1.307 164 G CA -0.574 44.459 45.100 -0.111 0.000 1.016 164 G HN 0.749 nan 8.290 nan 0.000 0.503 165 N N -0.393 118.219 118.700 -0.147 0.000 2.420 165 N HA 0.117 4.856 4.740 -0.002 0.000 0.249 165 N C 1.108 176.531 175.510 -0.145 0.000 1.033 165 N CA -0.460 52.489 53.050 -0.169 0.000 0.944 165 N CB 0.368 38.680 38.487 -0.292 0.000 1.113 165 N HN 0.503 nan 8.380 nan 0.000 0.502 166 R N 2.978 123.437 120.500 -0.069 0.000 4.054 166 R HA 0.077 4.416 4.340 -0.002 0.000 0.227 166 R C -0.007 176.258 176.300 -0.057 0.000 1.902 166 R CA 0.449 56.516 56.100 -0.055 0.000 1.590 166 R CB -0.057 30.241 30.300 -0.003 0.000 1.245 166 R HN 0.632 nan 8.270 nan 0.000 0.647 167 E N 0.122 120.240 120.200 -0.137 0.000 2.576 167 E HA 0.097 4.446 4.350 -0.002 0.000 0.214 167 E C -0.228 176.091 176.600 -0.468 0.000 0.859 167 E CA -0.284 56.031 56.400 -0.141 0.000 1.399 167 E CB 0.632 30.343 29.700 0.020 0.000 1.374 167 E HN 0.288 nan 8.360 nan 0.000 0.718 168 K N 1.065 121.072 120.400 -0.656 0.000 2.202 168 K HA 0.058 4.377 4.320 -0.002 0.000 0.238 168 K C 0.088 176.304 176.600 -0.641 0.000 1.070 168 K CA 0.342 55.940 56.287 -1.148 0.000 0.859 168 K CB 0.331 32.457 32.500 -0.623 0.000 1.140 168 K HN -0.061 nan 8.250 nan 0.000 0.515 169 D N -0.421 119.713 120.400 -0.443 0.000 2.500 169 D HA 0.037 4.676 4.640 -0.002 0.000 0.218 169 D C 1.565 177.773 176.300 -0.154 0.000 1.140 169 D CA 0.196 54.098 54.000 -0.163 0.000 0.830 169 D CB 0.424 41.260 40.800 0.059 0.000 1.055 169 D HN 0.072 nan 8.370 nan 0.000 0.512 170 V N 0.737 120.541 119.914 -0.184 0.000 2.407 170 V HA -0.048 4.071 4.120 -0.002 0.000 0.245 170 V C 0.771 176.914 176.094 0.081 0.000 1.041 170 V CA 0.983 63.193 62.300 -0.150 0.000 1.040 170 V CB 0.025 31.837 31.823 -0.019 0.000 0.671 170 V HN 0.062 nan 8.190 nan 0.000 0.455 171 L N 0.943 122.176 121.223 0.017 0.000 2.375 171 L HA 0.476 4.815 4.340 -0.002 0.000 0.268 171 L C -2.108 174.734 176.870 -0.046 0.000 1.058 171 L CA -2.436 52.405 54.840 0.001 0.000 0.803 171 L CB 0.435 42.450 42.059 -0.074 0.000 1.212 171 L HN 0.045 nan 8.230 nan 0.000 0.451 172 P HA 0.121 nan 4.420 nan 0.000 0.276 172 P C -1.093 176.161 177.300 -0.077 0.000 1.252 172 P CA -0.633 62.425 63.100 -0.070 0.000 0.802 172 P CB 0.662 32.307 31.700 -0.092 0.000 1.035 173 D N 1.606 121.972 120.400 -0.057 0.000 2.417 173 D HA 0.143 4.781 4.640 -0.002 0.000 0.250 173 D C -1.981 174.313 176.300 -0.011 0.000 1.166 173 D CA -0.751 53.229 54.000 -0.034 0.000 0.881 173 D CB -0.599 40.195 40.800 -0.010 0.000 1.164 173 D HN 0.161 nan 8.370 nan 0.000 0.467 174 P HA -0.049 nan 4.420 nan 0.000 0.261 174 P C 0.045 177.469 177.300 0.206 0.000 1.183 174 P CA 0.161 63.312 63.100 0.085 0.000 0.761 174 P CB 0.509 32.222 31.700 0.022 0.000 0.785 175 S N 3.415 119.284 115.700 0.282 0.000 2.576 175 S HA 0.122 4.591 4.470 -0.002 0.000 0.272 175 S C 0.153 174.989 174.600 0.393 0.000 1.352 175 S CA -0.466 57.913 58.200 0.298 0.000 1.021 175 S CB -0.036 63.334 63.200 0.283 0.000 0.887 175 S HN 0.198 nan 8.310 nan 0.000 0.542 176 L N 4.648 125.968 121.223 0.162 0.000 2.417 176 L HA 0.447 4.785 4.340 -0.002 0.000 0.268 176 L C -1.715 175.006 176.870 -0.247 0.000 1.158 176 L CA -1.276 53.509 54.840 -0.093 0.000 0.819 176 L CB 0.523 42.520 42.059 -0.104 0.000 1.112 176 L HN 0.591 nan 8.230 nan 0.000 0.458 177 P HA 0.343 nan 4.420 nan 0.000 0.282 177 P C -2.789 174.269 177.300 -0.403 0.000 1.259 177 P CA -1.608 60.984 63.100 -0.846 0.000 0.826 177 P CB 0.483 31.138 31.700 -1.742 0.000 1.064 178 P HA 0.148 nan 4.420 nan 0.000 0.274 178 P C -0.334 176.885 177.300 -0.134 0.000 1.246 178 P CA -0.486 62.568 63.100 -0.077 0.000 0.795 178 P CB 0.495 32.225 31.700 0.051 0.000 1.006 179 L N 1.146 122.315 121.223 -0.090 0.000 2.515 179 L HA 0.367 4.706 4.340 -0.002 0.000 0.281 179 L C -0.037 176.797 176.870 -0.060 0.000 1.131 179 L CA -0.016 54.770 54.840 -0.090 0.000 0.905 179 L CB -1.204 40.817 42.059 -0.064 0.000 1.246 179 L HN 0.471 nan 8.230 nan 0.000 0.463 180 A N 3.666 126.442 122.820 -0.073 0.000 2.311 180 A HA 0.490 4.809 4.320 -0.002 0.000 0.334 180 A C 0.556 178.122 177.584 -0.030 0.000 1.139 180 A CA -0.610 51.405 52.037 -0.036 0.000 0.830 180 A CB 0.555 19.540 19.000 -0.026 0.000 1.234 180 A HN 0.701 nan 8.150 nan 0.000 0.483 181 D N -0.545 119.848 120.400 -0.013 0.000 2.349 181 D HA 0.202 4.841 4.640 -0.002 0.000 0.224 181 D C -0.412 175.883 176.300 -0.008 0.000 1.029 181 D CA 0.922 54.915 54.000 -0.011 0.000 0.879 181 D CB 0.232 41.028 40.800 -0.006 0.000 0.906 181 D HN 0.235 nan 8.370 nan 0.000 0.528 182 L N -0.249 120.971 121.223 -0.004 0.000 2.703 182 L HA 0.225 4.564 4.340 -0.002 0.000 0.257 182 L C -2.028 174.855 176.870 0.020 0.000 0.923 182 L CA -0.656 54.187 54.840 0.005 0.000 0.936 182 L CB 2.021 44.084 42.059 0.006 0.000 1.482 182 L HN -0.314 nan 8.230 nan 0.000 0.432 183 V N 5.145 125.079 119.914 0.033 0.000 2.419 183 V HA 0.372 4.491 4.120 -0.002 0.000 0.287 183 V C -0.371 175.789 176.094 0.110 0.000 1.017 183 V CA -0.460 61.888 62.300 0.080 0.000 0.844 183 V CB 1.466 33.331 31.823 0.071 0.000 1.011 183 V HN 0.675 nan 8.190 nan 0.000 0.429 184 L N 5.604 126.908 121.223 0.134 0.000 2.505 184 L HA 0.590 4.929 4.340 -0.002 0.000 0.279 184 L C 0.677 177.666 176.870 0.199 0.000 1.211 184 L CA 0.461 55.364 54.840 0.106 0.000 1.059 184 L CB -0.194 41.882 42.059 0.028 0.000 1.340 184 L HN 0.725 nan 8.230 nan 0.000 0.447 185 A N 3.988 126.893 122.820 0.141 0.000 2.303 185 A HA 0.657 4.976 4.320 -0.002 0.000 0.317 185 A C 0.087 177.711 177.584 0.066 0.000 1.149 185 A CA -0.588 51.518 52.037 0.114 0.000 0.822 185 A CB 0.636 19.728 19.000 0.154 0.000 1.131 185 A HN 0.774 nan 8.150 nan 0.000 0.493 186 E N 0.840 121.036 120.200 -0.007 0.000 3.099 186 E HA 0.719 5.067 4.350 -0.002 0.000 0.259 186 E C 0.245 176.842 176.600 -0.005 0.000 1.274 186 E CA -0.376 56.031 56.400 0.011 0.000 1.111 186 E CB 0.559 30.179 29.700 -0.133 0.000 1.327 186 E HN 1.293 nan 8.360 nan 0.000 0.652 187 G N -0.547 108.269 108.800 0.027 0.000 3.541 187 G HA2 0.027 3.986 3.960 -0.002 0.000 0.236 187 G HA3 0.027 3.986 3.960 -0.002 0.000 0.236 187 G C 0.084 175.017 174.900 0.054 0.000 3.926 187 G CA -0.069 45.053 45.100 0.037 0.000 0.465 187 G HN 0.356 nan 8.290 nan 0.000 0.274 188 T N 0.213 114.793 114.554 0.043 0.000 2.881 188 T HA -0.085 4.264 4.350 -0.002 0.000 0.270 188 T C 0.731 175.321 174.700 -0.183 0.000 1.068 188 T CA 1.358 63.405 62.100 -0.088 0.000 1.131 188 T CB -0.085 68.643 68.868 -0.234 0.000 0.871 188 T HN 0.446 nan 8.240 nan 0.000 0.479 189 Y N 0.652 120.909 120.300 -0.071 0.000 2.635 189 Y HA 0.547 5.095 4.550 -0.002 0.000 0.373 189 Y C 1.337 177.237 175.900 -0.001 0.000 1.000 189 Y CA -1.407 56.678 58.100 -0.024 0.000 1.219 189 Y CB 0.331 38.809 38.460 0.030 0.000 1.294 189 Y HN 0.083 nan 8.280 nan 0.000 0.612 190 G N -0.471 108.380 108.800 0.084 0.000 3.042 190 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.212 190 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.212 190 G C 0.931 175.862 174.900 0.052 0.000 1.166 190 G CA 0.299 45.438 45.100 0.066 0.000 0.767 190 G HN 0.481 nan 8.290 nan 0.000 0.546 191 D N 0.091 120.521 120.400 0.050 0.000 2.366 191 D HA 0.094 4.732 4.640 -0.002 0.000 0.205 191 D C 0.928 177.264 176.300 0.061 0.000 1.022 191 D CA -0.057 53.968 54.000 0.041 0.000 0.868 191 D CB 0.281 41.093 40.800 0.019 0.000 0.953 191 D HN 0.418 nan 8.370 nan 0.000 0.514 192 R N -1.265 119.292 120.500 0.095 0.000 2.725 192 R HA 0.435 4.774 4.340 -0.002 0.000 0.254 192 R C -3.160 173.207 176.300 0.112 0.000 1.076 192 R CA -1.286 54.870 56.100 0.093 0.000 0.940 192 R CB -0.298 30.060 30.300 0.097 0.000 1.260 192 R HN -0.243 nan 8.270 nan 0.000 0.466 193 P HA 0.135 nan 4.420 nan 0.000 0.282 193 P C -0.902 176.404 177.300 0.010 0.000 1.286 193 P CA -0.080 62.995 63.100 -0.041 0.000 0.777 193 P CB 0.313 31.945 31.700 -0.112 0.000 1.184 194 H N -2.692 116.409 119.070 0.052 0.000 2.693 194 H HA 0.562 5.116 4.556 -0.002 0.000 0.348 194 H C 0.135 175.499 175.328 0.059 0.000 1.222 194 H CA -1.193 54.887 56.048 0.054 0.000 1.270 194 H CB 0.517 30.280 29.762 0.002 0.000 1.798 194 H HN 0.221 nan 8.280 nan 0.000 0.592 195 R N 0.436 121.112 120.500 0.293 0.000 2.298 195 R HA 0.305 4.644 4.340 -0.002 0.000 0.310 195 R C -2.740 173.719 176.300 0.265 0.000 1.068 195 R CA -1.823 54.401 56.100 0.206 0.000 0.957 195 R CB -0.324 30.065 30.300 0.149 0.000 1.003 195 R HN 0.478 nan 8.270 nan 0.000 0.454 196 P HA -0.174 nan 4.420 nan 0.000 0.265 196 P C 0.125 177.517 177.300 0.153 0.000 1.167 196 P CA 0.460 63.673 63.100 0.189 0.000 0.760 196 P CB 0.168 31.935 31.700 0.112 0.000 0.783 197 Y N 3.939 124.259 120.300 0.033 0.000 2.242 197 Y HA -0.236 4.312 4.550 -0.002 0.000 0.291 197 Y C 2.228 178.103 175.900 -0.042 0.000 1.137 197 Y CA 1.421 59.490 58.100 -0.052 0.000 1.181 197 Y CB 0.064 38.478 38.460 -0.077 0.000 0.989 197 Y HN 0.241 nan 8.280 nan 0.000 0.527 198 R N 0.382 120.894 120.500 0.019 0.000 2.080 198 R HA -0.200 4.139 4.340 -0.002 0.000 0.236 198 R C 2.036 178.280 176.300 -0.094 0.000 1.137 198 R CA 2.022 58.099 56.100 -0.038 0.000 0.943 198 R CB -0.597 29.730 30.300 0.045 0.000 0.846 198 R HN 0.517 nan 8.270 nan 0.000 0.431 199 E N -0.191 119.986 120.200 -0.039 0.000 2.171 199 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 199 E C 1.910 178.483 176.600 -0.045 0.000 0.997 199 E CA 1.812 58.198 56.400 -0.022 0.000 0.810 199 E CB -0.119 29.591 29.700 0.017 0.000 0.738 199 E HN 0.370 nan 8.360 nan 0.000 0.467 200 T N 0.650 115.138 114.554 -0.110 0.000 2.701 200 T HA -0.110 4.238 4.350 -0.002 0.000 0.263 200 T C 2.167 176.813 174.700 -0.090 0.000 1.040 200 T CA 1.145 63.184 62.100 -0.102 0.000 1.147 200 T CB -0.304 68.432 68.868 -0.220 0.000 0.865 200 T HN -0.018 nan 8.240 nan 0.000 0.426 201 V N 1.883 121.603 119.914 -0.323 0.000 2.324 201 V HA -0.237 3.882 4.120 -0.002 0.000 0.250 201 V C 2.647 178.689 176.094 -0.087 0.000 1.060 201 V CA 1.701 63.880 62.300 -0.203 0.000 1.042 201 V CB -0.676 30.914 31.823 -0.388 0.000 0.650 201 V HN 0.401 nan 8.190 nan 0.000 0.450 202 R N -0.035 120.398 120.500 -0.112 0.000 2.070 202 R HA -0.194 4.145 4.340 -0.002 0.000 0.233 202 R C 2.399 178.683 176.300 -0.027 0.000 1.137 202 R CA 1.744 57.794 56.100 -0.084 0.000 0.945 202 R CB -0.426 29.840 30.300 -0.058 0.000 0.845 202 R HN 0.614 nan 8.270 nan 0.000 0.430 203 E N 0.328 120.539 120.200 0.018 0.000 2.333 203 E HA -0.185 4.163 4.350 -0.002 0.000 0.198 203 E C 1.537 178.201 176.600 0.108 0.000 1.007 203 E CA 0.701 57.128 56.400 0.045 0.000 0.845 203 E CB -0.031 29.705 29.700 0.059 0.000 0.766 203 E HN 0.385 nan 8.360 nan 0.000 0.507 204 F N 0.245 120.178 119.950 -0.029 0.000 2.179 204 F HA -0.045 4.480 4.527 -0.002 0.000 0.292 204 F C 1.771 177.540 175.800 -0.051 0.000 1.089 204 F CA 0.395 58.395 58.000 0.001 0.000 1.295 204 F CB 0.131 39.222 39.000 0.151 0.000 1.041 204 F HN -0.026 nan 8.300 nan 0.000 0.487 205 L N 0.690 121.778 121.223 -0.225 0.000 2.046 205 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 205 L C 2.274 179.008 176.870 -0.227 0.000 1.077 205 L CA 1.622 56.249 54.840 -0.355 0.000 0.747 205 L CB -0.821 41.074 42.059 -0.274 0.000 0.896 205 L HN 0.214 nan 8.230 nan 0.000 0.432 206 E N 0.522 120.641 120.200 -0.134 0.000 2.033 206 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 206 E C 2.196 178.724 176.600 -0.119 0.000 1.011 206 E CA 1.679 58.019 56.400 -0.100 0.000 0.815 206 E CB -0.300 29.360 29.700 -0.065 0.000 0.755 206 E HN 0.445 nan 8.360 nan 0.000 0.451 207 I N 1.181 121.665 120.570 -0.144 0.000 2.069 207 I HA -0.352 3.817 4.170 -0.002 0.000 0.237 207 I C 2.589 178.629 176.117 -0.129 0.000 1.053 207 I CA 1.325 62.518 61.300 -0.178 0.000 1.311 207 I CB -0.510 37.341 38.000 -0.248 0.000 1.030 207 I HN 0.119 nan 8.210 nan 0.000 0.398 208 L N 0.342 121.464 121.223 -0.169 0.000 2.034 208 L HA -0.302 4.037 4.340 -0.002 0.000 0.217 208 L C 2.636 179.435 176.870 -0.118 0.000 1.077 208 L CA 1.778 56.520 54.840 -0.165 0.000 0.769 208 L CB -0.790 41.079 42.059 -0.316 0.000 0.890 208 L HN 0.348 nan 8.230 nan 0.000 0.435 209 E N -0.147 119.977 120.200 -0.126 0.000 2.031 209 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 209 E C 2.127 178.694 176.600 -0.055 0.000 0.994 209 E CA 1.327 57.676 56.400 -0.085 0.000 0.800 209 E CB -0.140 29.511 29.700 -0.082 0.000 0.752 209 E HN 0.387 nan 8.360 nan 0.000 0.447 210 K N 0.661 121.030 120.400 -0.051 0.000 1.977 210 K HA -0.215 4.103 4.320 -0.002 0.000 0.218 210 K C 2.417 179.008 176.600 -0.014 0.000 1.051 210 K CA 2.079 58.350 56.287 -0.026 0.000 0.953 210 K CB -0.478 32.011 32.500 -0.019 0.000 0.727 210 K HN 0.040 nan 8.250 nan 0.000 0.445 211 T N 0.646 115.194 114.554 -0.010 0.000 2.822 211 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 211 T C 1.804 176.502 174.700 -0.002 0.000 1.064 211 T CA 1.455 63.558 62.100 0.005 0.000 1.131 211 T CB -0.090 68.787 68.868 0.015 0.000 0.858 211 T HN 0.254 nan 8.240 nan 0.000 0.483 212 L N -0.044 121.170 121.223 -0.015 0.000 2.084 212 L HA 0.038 4.376 4.340 -0.002 0.000 0.202 212 L C 3.031 179.895 176.870 -0.010 0.000 1.074 212 L CA 1.049 55.882 54.840 -0.013 0.000 0.757 212 L CB -0.629 41.414 42.059 -0.026 0.000 0.918 212 L HN 0.195 nan 8.230 nan 0.000 0.444 213 S N 0.145 115.836 115.700 -0.015 0.000 2.392 213 S HA -0.258 4.211 4.470 -0.002 0.000 0.232 213 S C 1.373 175.970 174.600 -0.005 0.000 1.041 213 S CA 1.564 59.757 58.200 -0.011 0.000 1.026 213 S CB -0.441 62.751 63.200 -0.014 0.000 0.845 213 S HN 0.556 nan 8.310 nan 0.000 0.465 214 Q N 0.467 120.266 119.800 -0.002 0.000 2.297 214 Q HA 0.453 4.791 4.340 -0.002 0.000 0.265 214 Q C 0.973 176.976 176.000 0.005 0.000 0.904 214 Q CA 0.275 56.080 55.803 0.003 0.000 0.969 214 Q CB -0.387 28.354 28.738 0.006 0.000 1.115 214 Q HN 0.362 nan 8.270 nan 0.000 0.433 215 G N 0.285 109.088 108.800 0.004 0.000 2.230 215 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.270 215 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.270 215 G C 0.478 175.384 174.900 0.010 0.000 0.987 215 G CA 0.265 45.369 45.100 0.008 0.000 0.664 215 G HN 0.745 nan 8.290 nan 0.000 0.539 216 G N -0.714 108.091 108.800 0.010 0.000 2.572 216 G HA2 0.552 4.511 3.960 -0.002 0.000 0.261 216 G HA3 0.552 4.511 3.960 -0.002 0.000 0.261 216 G C 0.268 175.175 174.900 0.012 0.000 1.197 216 G CA -0.165 44.942 45.100 0.012 0.000 0.870 216 G HN 0.501 nan 8.290 nan 0.000 0.548 217 K N -1.271 119.136 120.400 0.011 0.000 2.209 217 K HA 0.626 4.944 4.320 -0.002 0.000 0.238 217 K C -0.795 175.808 176.600 0.005 0.000 1.028 217 K CA -0.671 55.620 56.287 0.008 0.000 0.935 217 K CB 1.728 34.228 32.500 0.001 0.000 1.162 217 K HN 0.206 nan 8.250 nan 0.000 0.485 218 V N 1.879 121.791 119.914 -0.003 0.000 2.569 218 V HA 0.242 4.360 4.120 -0.002 0.000 0.301 218 V C -1.287 174.790 176.094 -0.030 0.000 1.044 218 V CA -0.951 61.348 62.300 -0.001 0.000 0.874 218 V CB 1.342 33.176 31.823 0.018 0.000 1.002 218 V HN 0.433 nan 8.190 nan 0.000 0.424 219 L N 6.012 127.204 121.223 -0.052 0.000 2.255 219 L HA 0.563 4.901 4.340 -0.002 0.000 0.289 219 L C -0.238 176.566 176.870 -0.110 0.000 1.046 219 L CA 0.205 54.991 54.840 -0.090 0.000 0.816 219 L CB 0.982 42.978 42.059 -0.104 0.000 1.197 219 L HN 0.506 nan 8.230 nan 0.000 0.427 220 I N 6.307 126.828 120.570 -0.081 0.000 2.466 220 I HA 0.295 4.464 4.170 -0.002 0.000 0.279 220 I C -2.259 173.826 176.117 -0.054 0.000 1.033 220 I CA -1.618 59.637 61.300 -0.075 0.000 1.123 220 I CB 1.940 39.924 38.000 -0.027 0.000 1.237 220 I HN 0.381 nan 8.210 nan 0.000 0.460 221 P HA 0.206 nan 4.420 nan 0.000 0.287 221 P C -0.627 176.660 177.300 -0.022 0.000 1.294 221 P CA 0.042 63.132 63.100 -0.016 0.000 0.776 221 P CB 1.098 32.830 31.700 0.054 0.000 0.889 222 T N 0.174 114.695 114.554 -0.055 0.000 2.900 222 T HA 0.562 4.910 4.350 -0.002 0.000 0.303 222 T C -0.400 174.269 174.700 -0.053 0.000 1.142 222 T CA -0.702 61.401 62.100 0.004 0.000 1.007 222 T CB 0.600 69.511 68.868 0.070 0.000 1.156 222 T HN -0.029 nan 8.240 nan 0.000 0.490 223 F N 1.426 121.422 119.950 0.078 0.000 2.456 223 F HA 0.524 5.050 4.527 -0.002 0.000 0.358 223 F C 1.753 177.593 175.800 0.068 0.000 1.095 223 F CA -0.855 57.194 58.000 0.083 0.000 1.216 223 F CB 0.619 39.681 39.000 0.104 0.000 1.125 223 F HN 0.895 nan 8.300 nan 0.000 0.549 224 A N 2.880 125.818 122.820 0.196 0.000 2.259 224 A HA 0.027 4.345 4.320 -0.002 0.000 0.212 224 A C 1.621 179.276 177.584 0.118 0.000 1.178 224 A CA 1.134 53.242 52.037 0.119 0.000 0.734 224 A CB -0.759 18.294 19.000 0.087 0.000 0.774 224 A HN 0.631 nan 8.150 nan 0.000 0.481 225 V N -1.325 118.703 119.914 0.191 0.000 2.484 225 V HA 0.001 4.119 4.120 -0.002 0.000 0.236 225 V C 2.283 178.451 176.094 0.124 0.000 1.062 225 V CA 1.873 64.266 62.300 0.154 0.000 1.081 225 V CB -0.094 31.852 31.823 0.205 0.000 0.751 225 V HN 0.608 nan 8.190 nan 0.000 0.484 226 E N 0.064 120.348 120.200 0.141 0.000 2.176 226 E HA 0.057 4.406 4.350 -0.002 0.000 0.194 226 E C 2.206 178.891 176.600 0.142 0.000 0.947 226 E CA 0.440 56.907 56.400 0.112 0.000 0.960 226 E CB -0.166 29.546 29.700 0.019 0.000 1.002 226 E HN 0.121 nan 8.360 nan 0.000 0.479 227 R N 1.013 121.626 120.500 0.189 0.000 2.113 227 R HA -0.081 4.257 4.340 -0.002 0.000 0.244 227 R C 2.275 178.675 176.300 0.167 0.000 1.142 227 R CA 1.811 58.038 56.100 0.213 0.000 0.953 227 R CB -1.199 29.252 30.300 0.252 0.000 0.860 227 R HN 0.332 nan 8.270 nan 0.000 0.438 228 A N 1.068 123.968 122.820 0.134 0.000 1.909 228 A HA -0.313 4.005 4.320 -0.002 0.000 0.221 228 A C 1.898 179.517 177.584 0.057 0.000 1.223 228 A CA 2.389 54.472 52.037 0.077 0.000 0.658 228 A CB -0.603 18.422 19.000 0.041 0.000 0.831 228 A HN 0.505 nan 8.150 nan 0.000 0.462 229 Q N -1.119 118.675 119.800 -0.010 0.000 2.396 229 Q HA 0.060 4.399 4.340 -0.002 0.000 0.209 229 Q C 1.593 177.722 176.000 0.215 0.000 0.906 229 Q CA 1.078 56.859 55.803 -0.037 0.000 0.927 229 Q CB -0.366 28.065 28.738 -0.512 0.000 1.069 229 Q HN 0.863 nan 8.270 nan 0.000 0.523 230 E N 0.723 121.073 120.200 0.250 0.000 2.204 230 E HA -0.095 4.253 4.350 -0.002 0.000 0.194 230 E C 1.508 178.414 176.600 0.510 0.000 0.989 230 E CA 0.500 57.146 56.400 0.410 0.000 0.824 230 E CB 0.247 30.147 29.700 0.332 0.000 0.756 230 E HN 0.212 nan 8.360 nan 0.000 0.477 231 I N 1.020 121.831 120.570 0.401 0.000 2.406 231 I HA -0.180 3.988 4.170 -0.002 0.000 0.249 231 I C 2.288 178.645 176.117 0.400 0.000 1.122 231 I CA 0.777 62.326 61.300 0.414 0.000 1.431 231 I CB -0.816 37.329 38.000 0.241 0.000 1.087 231 I HN 0.236 nan 8.210 nan 0.000 0.424 232 L N -0.733 120.693 121.223 0.338 0.000 2.362 232 L HA -0.226 4.113 4.340 -0.002 0.000 0.219 232 L C 2.533 179.618 176.870 0.358 0.000 1.134 232 L CA 0.956 55.974 54.840 0.296 0.000 0.807 232 L CB -0.711 41.493 42.059 0.241 0.000 0.927 232 L HN 0.204 nan 8.230 nan 0.000 0.447 233 Y N 1.004 121.504 120.300 0.333 0.000 2.176 233 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 233 Y C 2.436 178.460 175.900 0.208 0.000 1.122 233 Y CA 1.617 59.831 58.100 0.189 0.000 1.128 233 Y CB -0.210 38.393 38.460 0.239 0.000 1.005 233 Y HN -0.002 nan 8.280 nan 0.000 0.509 234 V N -1.090 119.039 119.914 0.358 0.000 3.078 234 V HA -0.178 3.940 4.120 -0.002 0.000 0.265 234 V C 1.867 178.086 176.094 0.207 0.000 1.122 234 V CA 1.581 64.088 62.300 0.344 0.000 1.141 234 V CB -1.073 31.094 31.823 0.573 0.000 0.735 234 V HN 0.423 nan 8.190 nan 0.000 0.498 235 L N -1.810 119.516 121.223 0.172 0.000 2.509 235 L HA 0.120 4.459 4.340 -0.002 0.000 0.222 235 L C 2.224 179.096 176.870 0.005 0.000 1.123 235 L CA 1.073 55.956 54.840 0.073 0.000 0.856 235 L CB -0.232 41.893 42.059 0.111 0.000 0.985 235 L HN 0.438 nan 8.230 nan 0.000 0.456 236 Y N 0.227 120.420 120.300 -0.179 0.000 2.422 236 Y HA -0.107 4.442 4.550 -0.002 0.000 0.291 236 Y C 2.703 178.362 175.900 -0.402 0.000 1.144 236 Y CA 1.222 59.155 58.100 -0.278 0.000 1.208 236 Y CB 0.123 38.389 38.460 -0.324 0.000 1.195 236 Y HN 0.116 nan 8.280 nan 0.000 0.535 237 T N -2.578 111.750 114.554 -0.376 0.000 3.118 237 T HA -0.041 4.307 4.350 -0.002 0.000 0.260 237 T C 0.571 174.772 174.700 -0.831 0.000 1.139 237 T CA 1.269 63.007 62.100 -0.603 0.000 1.085 237 T CB -0.311 68.124 68.868 -0.722 0.000 0.934 237 T HN 0.475 nan 8.240 nan 0.000 0.518 238 H N -0.764 118.080 119.070 -0.377 0.000 3.007 238 H HA 0.372 4.927 4.556 -0.002 0.000 0.251 238 H C 1.620 176.583 175.328 -0.608 0.000 1.188 238 H CA -0.094 55.614 56.048 -0.566 0.000 1.017 238 H CB 0.461 30.026 29.762 -0.327 0.000 1.805 238 H HN 0.462 nan 8.280 nan 0.000 0.659 239 G N 0.790 109.348 108.800 -0.404 0.000 3.210 239 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.220 239 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.220 239 G C 0.758 175.522 174.900 -0.226 0.000 1.200 239 G CA -0.087 44.845 45.100 -0.281 0.000 0.834 239 G HN 0.425 nan 8.290 nan 0.000 0.524 240 H N -1.299 117.693 119.070 -0.130 0.000 2.519 240 H HA 0.304 4.858 4.556 -0.002 0.000 0.289 240 H C 1.520 176.800 175.328 -0.080 0.000 1.040 240 H CA -0.476 55.502 56.048 -0.117 0.000 1.165 240 H CB -0.047 29.641 29.762 -0.124 0.000 1.462 240 H HN 0.514 nan 8.280 nan 0.000 0.555 241 R N -0.217 120.311 120.500 0.045 0.000 2.580 241 R HA 0.233 4.571 4.340 -0.002 0.000 0.285 241 R C -0.695 175.584 176.300 -0.035 0.000 0.947 241 R CA -0.324 55.805 56.100 0.049 0.000 1.102 241 R CB 0.132 30.487 30.300 0.091 0.000 1.696 241 R HN 0.103 nan 8.270 nan 0.000 0.506 242 L N 4.826 126.001 121.223 -0.080 0.000 2.281 242 L HA 0.462 4.801 4.340 -0.002 0.000 0.285 242 L C -1.784 175.048 176.870 -0.064 0.000 1.074 242 L CA -2.137 52.650 54.840 -0.089 0.000 0.817 242 L CB 0.493 42.480 42.059 -0.121 0.000 1.168 242 L HN -0.048 nan 8.230 nan 0.000 0.434 243 P HA 0.021 nan 4.420 nan 0.000 0.268 243 P C -0.709 176.570 177.300 -0.036 0.000 1.208 243 P CA -0.491 62.587 63.100 -0.037 0.000 0.777 243 P CB 0.444 32.126 31.700 -0.030 0.000 0.875 244 R N 1.120 121.603 120.500 -0.029 0.000 2.473 244 R HA 0.386 4.725 4.340 -0.002 0.000 0.315 244 R C 0.198 176.488 176.300 -0.016 0.000 0.972 244 R CA 0.147 56.230 56.100 -0.027 0.000 1.047 244 R CB -1.092 29.194 30.300 -0.022 0.000 0.932 244 R HN 0.623 nan 8.270 nan 0.000 0.411 245 A N 5.870 128.679 122.820 -0.018 0.000 2.541 245 A HA 0.319 4.638 4.320 -0.002 0.000 0.285 245 A C -2.531 175.047 177.584 -0.011 0.000 1.058 245 A CA -1.378 50.662 52.037 0.006 0.000 0.886 245 A CB 1.172 20.180 19.000 0.014 0.000 1.411 245 A HN 0.433 nan 8.150 nan 0.000 0.403 246 P HA 0.077 nan 4.420 nan 0.000 0.258 246 P C -0.462 176.697 177.300 -0.235 0.000 1.172 246 P CA 0.703 63.675 63.100 -0.213 0.000 0.762 246 P CB 0.344 31.845 31.700 -0.333 0.000 0.764 247 I N 4.935 125.366 120.570 -0.232 0.000 2.297 247 I HA 0.155 4.324 4.170 -0.002 0.000 0.291 247 I C 0.154 176.177 176.117 -0.156 0.000 1.033 247 I CA -0.774 60.477 61.300 -0.082 0.000 1.253 247 I CB 0.023 38.010 38.000 -0.022 0.000 1.396 247 I HN 0.258 nan 8.210 nan 0.000 0.476 248 Y N 6.169 126.465 120.300 -0.007 0.000 2.320 248 Y HA 0.331 4.880 4.550 -0.002 0.000 0.334 248 Y C 0.018 175.916 175.900 -0.004 0.000 1.055 248 Y CA -1.024 57.074 58.100 -0.003 0.000 1.143 248 Y CB 0.992 39.446 38.460 -0.011 0.000 1.193 248 Y HN 0.395 nan 8.280 nan 0.000 0.477 249 L N 4.161 125.466 121.223 0.138 0.000 2.352 249 L HA 0.267 4.606 4.340 -0.002 0.000 0.272 249 L C -0.333 176.597 176.870 0.100 0.000 1.109 249 L CA -0.293 54.602 54.840 0.090 0.000 0.952 249 L CB -0.316 41.777 42.059 0.056 0.000 1.314 249 L HN 0.569 nan 8.230 nan 0.000 0.427 250 D N 2.702 123.162 120.400 0.099 0.000 2.545 250 D HA 0.328 4.967 4.640 -0.002 0.000 0.227 250 D C -0.789 175.563 176.300 0.087 0.000 1.150 250 D CA 0.407 54.470 54.000 0.105 0.000 1.046 250 D CB 0.023 40.897 40.800 0.124 0.000 1.098 250 D HN 0.446 nan 8.370 nan 0.000 0.502 251 S N 1.928 117.670 115.700 0.070 0.000 2.354 251 S HA 0.169 4.638 4.470 -0.002 0.000 0.306 251 S C -2.458 172.169 174.600 0.046 0.000 0.900 251 S CA -1.025 57.207 58.200 0.053 0.000 0.921 251 S CB 1.158 64.386 63.200 0.046 0.000 1.209 251 S HN 0.003 nan 8.310 nan 0.000 0.433 252 P HA -0.101 nan 4.420 nan 0.000 0.221 252 P C 1.423 178.747 177.300 0.039 0.000 1.145 252 P CA 0.868 63.994 63.100 0.044 0.000 0.795 252 P CB 0.116 31.842 31.700 0.043 0.000 0.775 253 M N -0.923 118.700 119.600 0.039 0.000 2.171 253 M HA -0.011 4.468 4.480 -0.002 0.000 0.260 253 M C 1.971 178.288 176.300 0.029 0.000 1.087 253 M CA 1.663 56.988 55.300 0.041 0.000 1.154 253 M CB -0.435 32.196 32.600 0.052 0.000 1.331 253 M HN -0.120 nan 8.290 nan 0.000 0.431 254 A N 0.258 123.094 122.820 0.027 0.000 2.084 254 A HA -0.117 4.202 4.320 -0.002 0.000 0.221 254 A C 2.121 179.687 177.584 -0.029 0.000 1.161 254 A CA 1.925 53.962 52.037 -0.001 0.000 0.653 254 A CB -1.579 17.427 19.000 0.011 0.000 0.802 254 A HN 0.708 nan 8.150 nan 0.000 0.457 255 G N -0.941 107.859 108.800 -0.000 0.000 2.396 255 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.214 255 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.214 255 G C 1.714 176.614 174.900 -0.001 0.000 1.166 255 G CA 0.608 45.708 45.100 0.000 0.000 0.793 255 G HN 0.540 nan 8.290 nan 0.000 0.533 256 R N -0.210 120.298 120.500 0.013 0.000 2.152 256 R HA 0.006 4.344 4.340 -0.002 0.000 0.232 256 R C 2.460 178.770 176.300 0.018 0.000 1.117 256 R CA 0.788 56.901 56.100 0.022 0.000 0.981 256 R CB -0.203 30.116 30.300 0.031 0.000 0.870 256 R HN 0.319 nan 8.270 nan 0.000 0.451 257 V N 0.657 120.565 119.914 -0.010 0.000 2.719 257 V HA -0.142 3.976 4.120 -0.002 0.000 0.252 257 V C 1.908 177.919 176.094 -0.139 0.000 1.065 257 V CA 0.960 63.243 62.300 -0.028 0.000 1.086 257 V CB -0.126 31.664 31.823 -0.055 0.000 0.700 257 V HN 0.210 nan 8.190 nan 0.000 0.467 258 L N -0.302 120.814 121.223 -0.180 0.000 2.240 258 L HA 0.035 4.374 4.340 -0.002 0.000 0.211 258 L C 2.266 179.125 176.870 -0.019 0.000 1.106 258 L CA 1.541 56.245 54.840 -0.227 0.000 0.793 258 L CB -0.217 41.753 42.059 -0.149 0.000 0.927 258 L HN 0.202 nan 8.230 nan 0.000 0.446 259 S N -0.850 114.864 115.700 0.023 0.000 2.522 259 S HA 0.008 4.477 4.470 -0.002 0.000 0.227 259 S C 1.569 176.229 174.600 0.100 0.000 0.986 259 S CA 0.692 58.932 58.200 0.066 0.000 0.929 259 S CB -0.060 63.170 63.200 0.050 0.000 0.769 259 S HN 0.361 nan 8.310 nan 0.000 0.529 260 L N -0.011 121.288 121.223 0.127 0.000 2.253 260 L HA 0.289 4.627 4.340 -0.002 0.000 0.205 260 L C 1.637 178.658 176.870 0.252 0.000 1.078 260 L CA 1.200 56.135 54.840 0.158 0.000 0.805 260 L CB -0.611 41.536 42.059 0.146 0.000 0.963 260 L HN 0.261 nan 8.230 nan 0.000 0.459 261 Y N 0.532 120.870 120.300 0.063 0.000 2.062 261 Y HA -0.324 4.225 4.550 -0.002 0.000 0.276 261 Y C -0.192 175.797 175.900 0.149 0.000 1.189 261 Y CA 1.802 59.986 58.100 0.141 0.000 1.130 261 Y CB -1.663 36.812 38.460 0.026 0.000 0.959 261 Y HN 0.272 nan 8.280 nan 0.000 0.499 262 P HA -0.248 nan 4.420 nan 0.000 0.216 262 P C 1.179 178.459 177.300 -0.033 0.000 1.154 262 P CA 2.010 65.162 63.100 0.087 0.000 0.865 262 P CB -0.159 31.642 31.700 0.168 0.000 0.789 263 R N -0.522 120.004 120.500 0.043 0.000 2.285 263 R HA -0.058 4.281 4.340 -0.002 0.000 0.213 263 R C 0.477 176.786 176.300 0.015 0.000 1.068 263 R CA 0.869 56.980 56.100 0.019 0.000 1.004 263 R CB -0.412 29.913 30.300 0.041 0.000 0.873 263 R HN 0.127 nan 8.270 nan 0.000 0.467 264 L N 0.201 121.444 121.223 0.033 0.000 2.965 264 L HA 0.075 4.414 4.340 -0.002 0.000 0.254 264 L C 1.363 178.235 176.870 0.004 0.000 1.220 264 L CA 0.251 55.131 54.840 0.066 0.000 1.023 264 L CB 0.637 42.666 42.059 -0.050 0.000 1.355 264 L HN -0.057 nan 8.230 nan 0.000 0.545 265 V N 1.280 121.140 119.914 -0.091 0.000 2.370 265 V HA -0.329 3.790 4.120 -0.002 0.000 0.252 265 V C 2.739 178.818 176.094 -0.024 0.000 1.068 265 V CA 2.519 64.735 62.300 -0.141 0.000 1.061 265 V CB -0.264 31.228 31.823 -0.551 0.000 0.656 265 V HN 0.795 nan 8.190 nan 0.000 0.455 266 R N -1.432 118.943 120.500 -0.208 0.000 2.193 266 R HA -0.159 4.180 4.340 -0.002 0.000 0.229 266 R C 1.775 177.819 176.300 -0.427 0.000 1.110 266 R CA 2.179 58.080 56.100 -0.331 0.000 0.988 266 R CB -0.731 29.275 30.300 -0.489 0.000 0.871 266 R HN 0.592 nan 8.270 nan 0.000 0.458 267 Y N -0.140 119.945 120.300 -0.359 0.000 2.490 267 Y HA 0.246 4.795 4.550 -0.002 0.000 0.281 267 Y C 0.095 175.629 175.900 -0.609 0.000 1.174 267 Y CA -0.384 57.425 58.100 -0.485 0.000 1.295 267 Y CB 0.067 38.148 38.460 -0.632 0.000 1.062 267 Y HN -0.098 nan 8.280 nan 0.000 0.522 268 F N -0.750 119.202 119.950 0.003 0.000 2.403 268 F HA 0.376 4.902 4.527 -0.002 0.000 0.326 268 F C 1.028 176.806 175.800 -0.036 0.000 1.099 268 F CA -1.666 56.327 58.000 -0.012 0.000 1.036 268 F CB 0.169 39.206 39.000 0.061 0.000 1.336 268 F HN -0.280 nan 8.300 nan 0.000 0.497 269 S N 0.016 115.823 115.700 0.177 0.000 2.600 269 S HA 0.087 4.555 4.470 -0.002 0.000 0.265 269 S C 0.882 175.508 174.600 0.043 0.000 1.325 269 S CA -0.641 57.587 58.200 0.048 0.000 1.002 269 S CB 0.784 63.984 63.200 0.000 0.000 0.921 269 S HN 0.566 nan 8.310 nan 0.000 0.554 270 E N 1.107 121.309 120.200 0.004 0.000 2.097 270 E HA -0.236 4.112 4.350 -0.002 0.000 0.196 270 E C 1.857 178.441 176.600 -0.027 0.000 1.000 270 E CA 1.745 58.143 56.400 -0.003 0.000 0.804 270 E CB -0.504 29.189 29.700 -0.013 0.000 0.740 270 E HN 0.948 nan 8.360 nan 0.000 0.454 271 E N 0.737 120.901 120.200 -0.060 0.000 2.058 271 E HA -0.163 4.185 4.350 -0.002 0.000 0.194 271 E C 2.109 178.536 176.600 -0.288 0.000 0.997 271 E CA 1.647 57.953 56.400 -0.158 0.000 0.801 271 E CB 0.141 29.778 29.700 -0.106 0.000 0.746 271 E HN 0.068 nan 8.360 nan 0.000 0.450 272 V N 1.153 120.982 119.914 -0.142 0.000 2.515 272 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 272 V C 2.348 178.510 176.094 0.113 0.000 1.058 272 V CA 1.947 64.182 62.300 -0.108 0.000 1.064 272 V CB -0.596 31.180 31.823 -0.079 0.000 0.675 272 V HN 0.299 nan 8.190 nan 0.000 0.461 273 Q N 0.047 119.949 119.800 0.169 0.000 2.172 273 Q HA -0.026 4.313 4.340 -0.002 0.000 0.200 273 Q C 2.450 178.557 176.000 0.178 0.000 0.964 273 Q CA 1.384 57.343 55.803 0.259 0.000 0.855 273 Q CB -0.331 28.497 28.738 0.150 0.000 0.918 273 Q HN 0.668 nan 8.270 nan 0.000 0.444 274 A N 0.569 123.417 122.820 0.046 0.000 1.930 274 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 274 A C 1.500 179.151 177.584 0.112 0.000 1.175 274 A CA 1.335 53.398 52.037 0.043 0.000 0.627 274 A CB -0.705 18.283 19.000 -0.020 0.000 0.815 274 A HN 0.419 nan 8.150 nan 0.000 0.443 275 H N -2.492 116.581 119.070 0.005 0.000 2.357 275 H HA -0.093 4.462 4.556 -0.002 0.000 0.301 275 H C 1.807 177.065 175.328 -0.116 0.000 1.082 275 H CA 1.352 57.338 56.048 -0.103 0.000 1.342 275 H CB -0.146 29.465 29.762 -0.250 0.000 1.389 275 H HN 0.541 nan 8.280 nan 0.000 0.511 276 F N 0.232 120.250 119.950 0.114 0.000 2.171 276 F HA -0.163 4.363 4.527 -0.003 0.000 0.300 276 F C 2.304 178.142 175.800 0.063 0.000 1.090 276 F CA 0.577 58.620 58.000 0.071 0.000 1.293 276 F CB -0.361 38.684 39.000 0.076 0.000 1.013 276 F HN 0.100 nan 8.300 nan 0.000 0.486 277 L N 0.227 121.597 121.223 0.245 0.000 2.127 277 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 277 L C 1.875 178.813 176.870 0.112 0.000 1.089 277 L CA 1.802 56.732 54.840 0.150 0.000 0.757 277 L CB -0.746 41.380 42.059 0.111 0.000 0.899 277 L HN 0.192 nan 8.230 nan 0.000 0.434 278 Q N -0.541 119.322 119.800 0.106 0.000 2.466 278 Q HA 0.180 4.519 4.340 -0.002 0.000 0.210 278 Q C 1.251 177.289 176.000 0.063 0.000 0.961 278 Q CA 0.512 56.359 55.803 0.073 0.000 0.953 278 Q CB -0.088 28.689 28.738 0.066 0.000 1.011 278 Q HN 0.632 nan 8.270 nan 0.000 0.516 279 G N 2.412 111.265 108.800 0.089 0.000 2.153 279 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.252 279 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.252 279 G C -0.111 174.824 174.900 0.057 0.000 0.994 279 G CA 0.666 45.818 45.100 0.086 0.000 0.698 279 G HN 0.440 nan 8.290 nan 0.000 0.521 280 K N -0.217 120.189 120.400 0.010 0.000 2.521 280 K HA 0.481 4.800 4.320 -0.002 0.000 0.248 280 K C -0.152 176.279 176.600 -0.283 0.000 0.978 280 K CA -1.131 55.121 56.287 -0.058 0.000 0.947 280 K CB 1.194 33.692 32.500 -0.002 0.000 1.165 280 K HN -0.008 nan 8.250 nan 0.000 0.445 281 N N 5.614 124.163 118.700 -0.252 0.000 2.411 281 N HA -0.023 4.716 4.740 -0.002 0.000 0.282 281 N C -1.569 173.434 175.510 -0.845 0.000 1.322 281 N CA -1.482 51.313 53.050 -0.425 0.000 0.943 281 N CB 0.655 39.128 38.487 -0.024 0.000 1.266 281 N HN 0.528 nan 8.380 nan 0.000 0.486 282 P HA 0.003 nan 4.420 nan 0.000 0.263 282 P C -0.189 176.431 177.300 -1.133 0.000 1.386 282 P CA 0.372 62.506 63.100 -1.609 0.000 0.797 282 P CB -0.325 30.838 31.700 -0.895 0.000 1.381 283 F N -0.515 119.186 119.950 -0.416 0.000 2.746 283 F HA 0.315 4.841 4.527 -0.002 0.000 0.320 283 F C 1.373 177.134 175.800 -0.065 0.000 1.097 283 F CA -0.199 57.748 58.000 -0.088 0.000 1.195 283 F CB 0.553 39.568 39.000 0.025 0.000 1.056 283 F HN -0.229 nan 8.300 nan 0.000 0.562 284 R N 1.780 122.281 120.500 0.001 0.000 2.868 284 R HA 0.247 4.586 4.340 -0.002 0.000 0.289 284 R C -2.596 173.787 176.300 0.139 0.000 1.443 284 R CA -1.537 54.604 56.100 0.069 0.000 1.651 284 R CB 0.273 30.605 30.300 0.053 0.000 1.242 284 R HN -0.088 nan 8.270 nan 0.000 0.621 285 P HA -0.035 nan 4.420 nan 0.000 0.267 285 P C -0.103 177.246 177.300 0.082 0.000 1.200 285 P CA -0.003 63.240 63.100 0.238 0.000 0.772 285 P CB 0.777 32.564 31.700 0.145 0.000 0.855 286 A N 2.001 124.832 122.820 0.019 0.000 2.565 286 A HA 0.351 4.670 4.320 -0.002 0.000 0.237 286 A C 1.567 179.125 177.584 -0.043 0.000 1.053 286 A CA 0.959 52.983 52.037 -0.022 0.000 0.755 286 A CB -1.438 17.529 19.000 -0.056 0.000 0.980 286 A HN 0.945 nan 8.150 nan 0.000 0.506 287 G N 0.602 109.366 108.800 -0.059 0.000 2.234 287 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.235 287 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.235 287 G C 0.260 175.067 174.900 -0.155 0.000 0.997 287 G CA 0.267 45.304 45.100 -0.104 0.000 0.623 287 G HN 1.599 nan 8.290 nan 0.000 0.514 288 L N 1.139 122.306 121.223 -0.094 0.000 2.499 288 L HA 0.620 4.959 4.340 -0.002 0.000 0.281 288 L C 0.152 176.944 176.870 -0.129 0.000 1.234 288 L CA 0.816 55.601 54.840 -0.091 0.000 0.839 288 L CB 1.015 43.069 42.059 -0.009 0.000 1.104 288 L HN 0.497 nan 8.230 nan 0.000 0.500 289 E N 2.548 122.668 120.200 -0.133 0.000 2.451 289 E HA 0.371 4.719 4.350 -0.002 0.000 0.295 289 E C -1.901 174.702 176.600 0.005 0.000 0.966 289 E CA -0.539 55.802 56.400 -0.097 0.000 0.808 289 E CB 1.280 30.850 29.700 -0.217 0.000 1.242 289 E HN 0.303 nan 8.360 nan 0.000 0.412 290 V N 4.176 124.112 119.914 0.037 0.000 2.432 290 V HA 0.388 4.506 4.120 -0.002 0.000 0.275 290 V C -0.049 176.102 176.094 0.095 0.000 1.043 290 V CA -0.786 61.553 62.300 0.066 0.000 0.925 290 V CB 1.393 33.244 31.823 0.047 0.000 0.985 290 V HN 0.586 nan 8.190 nan 0.000 0.466 291 V N 4.888 124.872 119.914 0.118 0.000 2.406 291 V HA 0.247 4.366 4.120 -0.002 0.000 0.272 291 V C 0.688 176.837 176.094 0.092 0.000 1.043 291 V CA -0.194 62.179 62.300 0.121 0.000 0.915 291 V CB 1.093 32.997 31.823 0.134 0.000 0.988 291 V HN 0.950 nan 8.190 nan 0.000 0.466 292 E N 2.920 123.176 120.200 0.094 0.000 2.408 292 E HA 0.063 4.411 4.350 -0.002 0.000 0.289 292 E C 0.663 177.329 176.600 0.110 0.000 0.770 292 E CA 0.518 56.977 56.400 0.099 0.000 1.717 292 E CB -0.129 29.634 29.700 0.105 0.000 1.271 292 E HN 0.775 nan 8.360 nan 0.000 0.567 293 H N -0.825 118.263 119.070 0.029 0.000 2.767 293 H HA 0.015 4.570 4.556 -0.002 0.000 0.380 293 H C 1.272 176.610 175.328 0.015 0.000 1.409 293 H CA 1.208 57.269 56.048 0.020 0.000 1.463 293 H CB 0.404 30.174 29.762 0.014 0.000 1.514 293 H HN 0.225 nan 8.280 nan 0.000 0.619 294 T N 1.309 115.647 114.554 -0.359 0.000 2.555 294 T HA -0.236 4.113 4.350 -0.002 0.000 0.264 294 T C 1.491 176.162 174.700 -0.048 0.000 1.083 294 T CA 1.880 63.860 62.100 -0.200 0.000 1.179 294 T CB -0.353 68.362 68.868 -0.253 0.000 0.863 294 T HN 0.605 nan 8.240 nan 0.000 0.412 295 E N 1.620 121.840 120.200 0.034 0.000 2.242 295 E HA -0.297 4.052 4.350 -0.002 0.000 0.247 295 E C 2.354 178.956 176.600 0.003 0.000 1.056 295 E CA 1.762 58.177 56.400 0.025 0.000 0.999 295 E CB -1.143 28.594 29.700 0.063 0.000 0.891 295 E HN 0.519 nan 8.360 nan 0.000 0.512 296 A N 0.271 123.108 122.820 0.030 0.000 2.054 296 A HA -0.322 3.997 4.320 -0.002 0.000 0.223 296 A C 2.262 179.849 177.584 0.005 0.000 1.169 296 A CA 2.436 54.487 52.037 0.023 0.000 0.655 296 A CB -0.992 18.041 19.000 0.056 0.000 0.812 296 A HN 0.265 nan 8.150 nan 0.000 0.462 297 S N -0.371 115.332 115.700 0.006 0.000 2.344 297 S HA -0.174 4.295 4.470 -0.002 0.000 0.217 297 S C 1.886 176.483 174.600 -0.006 0.000 1.033 297 S CA 1.672 59.887 58.200 0.025 0.000 1.017 297 S CB -0.316 62.880 63.200 -0.006 0.000 0.941 297 S HN 0.633 nan 8.310 nan 0.000 0.430 298 K N 0.962 121.306 120.400 -0.092 0.000 2.515 298 K HA 0.122 4.440 4.320 -0.002 0.000 0.196 298 K C 2.004 178.572 176.600 -0.055 0.000 1.038 298 K CA 0.604 56.826 56.287 -0.108 0.000 0.967 298 K CB -0.220 32.179 32.500 -0.168 0.000 0.780 298 K HN 0.456 nan 8.250 nan 0.000 0.483 299 A N 1.121 123.917 122.820 -0.040 0.000 1.929 299 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 299 A C 1.949 179.506 177.584 -0.045 0.000 1.176 299 A CA 0.897 52.909 52.037 -0.042 0.000 0.628 299 A CB -0.332 18.648 19.000 -0.034 0.000 0.816 299 A HN 0.182 nan 8.150 nan 0.000 0.444 300 L N 0.020 121.219 121.223 -0.040 0.000 2.275 300 L HA -0.149 4.190 4.340 -0.002 0.000 0.215 300 L C 2.011 178.896 176.870 0.025 0.000 1.119 300 L CA 0.562 55.360 54.840 -0.070 0.000 0.790 300 L CB -0.589 41.390 42.059 -0.133 0.000 0.919 300 L HN 0.395 nan 8.230 nan 0.000 0.443 301 N N 1.023 119.771 118.700 0.079 0.000 2.166 301 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 301 N C 1.901 177.429 175.510 0.029 0.000 1.019 301 N CA 1.467 54.587 53.050 0.118 0.000 0.856 301 N CB -0.108 38.485 38.487 0.177 0.000 0.993 301 N HN 0.547 nan 8.380 nan 0.000 0.426 302 R N 0.743 121.224 120.500 -0.031 0.000 2.112 302 R HA 0.320 4.659 4.340 -0.002 0.000 0.216 302 R C 0.972 177.257 176.300 -0.025 0.000 1.080 302 R CA 0.416 56.488 56.100 -0.047 0.000 0.996 302 R CB -0.326 29.932 30.300 -0.070 0.000 0.902 302 R HN -0.047 nan 8.270 nan 0.000 0.449 303 A N 4.161 126.965 122.820 -0.027 0.000 2.520 303 A HA 0.237 4.556 4.320 -0.002 0.000 0.245 303 A C -1.979 175.598 177.584 -0.012 0.000 1.072 303 A CA -1.284 50.740 52.037 -0.022 0.000 0.761 303 A CB -0.141 18.836 19.000 -0.038 0.000 1.004 303 A HN 0.266 nan 8.150 nan 0.000 0.499 304 P HA 0.274 nan 4.420 nan 0.000 0.274 304 P C 0.540 177.847 177.300 0.011 0.000 1.246 304 P CA 0.113 63.217 63.100 0.006 0.000 0.795 304 P CB 0.851 32.555 31.700 0.007 0.000 1.006 305 G N 0.548 109.357 108.800 0.014 0.000 2.509 305 G HA2 0.474 4.433 3.960 -0.002 0.000 0.269 305 G HA3 0.474 4.433 3.960 -0.002 0.000 0.269 305 G C -2.344 172.570 174.900 0.023 0.000 1.416 305 G CA -1.206 43.906 45.100 0.021 0.000 1.052 305 G HN 0.437 nan 8.290 nan 0.000 0.542 306 P HA 0.394 nan 4.420 nan 0.000 0.276 306 P C -0.438 176.888 177.300 0.043 0.000 1.252 306 P CA 0.019 63.133 63.100 0.023 0.000 0.802 306 P CB 1.570 33.277 31.700 0.012 0.000 1.035 307 M N -1.173 118.454 119.600 0.044 0.000 3.490 307 M HA 0.514 4.993 4.480 -0.002 0.000 0.306 307 M C -2.097 174.238 176.300 0.058 0.000 1.248 307 M CA -0.935 54.414 55.300 0.082 0.000 0.875 307 M CB 1.162 33.853 32.600 0.153 0.000 1.761 307 M HN -0.063 nan 8.290 nan 0.000 0.529 308 V N 1.646 121.614 119.914 0.091 0.000 2.532 308 V HA 0.601 4.720 4.120 -0.002 0.000 0.294 308 V C -0.991 175.150 176.094 0.077 0.000 1.036 308 V CA -0.637 61.699 62.300 0.058 0.000 0.876 308 V CB 1.670 33.523 31.823 0.050 0.000 1.012 308 V HN 0.650 nan 8.190 nan 0.000 0.432 309 V N 6.210 126.115 119.914 -0.015 0.000 2.435 309 V HA 0.546 4.665 4.120 -0.002 0.000 0.290 309 V C -0.524 175.520 176.094 -0.085 0.000 1.030 309 V CA -0.581 61.661 62.300 -0.096 0.000 0.881 309 V CB 1.664 33.254 31.823 -0.388 0.000 0.983 309 V HN 0.613 nan 8.190 nan 0.000 0.445 310 L N 4.930 126.136 121.223 -0.029 0.000 2.298 310 L HA 0.878 5.217 4.340 -0.002 0.000 0.284 310 L C 0.205 177.077 176.870 0.004 0.000 1.013 310 L CA 0.171 55.009 54.840 -0.002 0.000 0.824 310 L CB 1.327 43.410 42.059 0.040 0.000 1.221 310 L HN 0.848 nan 8.230 nan 0.000 0.418 311 A N 1.716 124.540 122.820 0.006 0.000 2.569 311 A HA 0.984 5.303 4.320 -0.002 0.000 0.290 311 A C -0.392 177.198 177.584 0.009 0.000 1.136 311 A CA -0.090 51.975 52.037 0.048 0.000 0.710 311 A CB 1.465 20.557 19.000 0.153 0.000 1.303 311 A HN 0.669 nan 8.150 nan 0.000 0.413 312 G N -0.442 108.358 108.800 0.001 0.000 2.788 312 G HA2 0.625 4.583 3.960 -0.002 0.000 0.293 312 G HA3 0.625 4.583 3.960 -0.002 0.000 0.293 312 G C 0.232 175.099 174.900 -0.056 0.000 1.305 312 G CA 0.263 45.320 45.100 -0.072 0.000 1.005 312 G HN 1.669 nan 8.290 nan 0.000 0.496 313 S N -1.425 114.216 115.700 -0.099 0.000 2.617 313 S HA 0.400 4.869 4.470 -0.002 0.000 0.259 313 S C 1.629 175.996 174.600 -0.387 0.000 1.301 313 S CA 0.396 58.463 58.200 -0.222 0.000 0.984 313 S CB 1.061 64.163 63.200 -0.163 0.000 0.954 313 S HN 1.236 nan 8.310 nan 0.000 0.572 314 G N -0.656 107.579 108.800 -0.941 0.000 2.650 314 G HA2 0.072 4.031 3.960 -0.002 0.000 0.214 314 G HA3 0.072 4.031 3.960 -0.002 0.000 0.214 314 G C 0.858 175.495 174.900 -0.438 0.000 1.136 314 G CA 0.085 44.529 45.100 -1.094 0.000 0.789 314 G HN 0.651 nan 8.290 nan 0.000 0.536 315 M N 0.019 119.453 119.600 -0.277 0.000 2.496 315 M HA 0.382 4.861 4.480 -0.002 0.000 0.330 315 M C 0.444 176.725 176.300 -0.032 0.000 1.133 315 M CA -0.142 55.137 55.300 -0.036 0.000 0.964 315 M CB 0.590 33.248 32.600 0.095 0.000 1.401 315 M HN 0.023 nan 8.290 nan 0.000 0.520 316 L N -0.301 120.895 121.223 -0.046 0.000 4.179 316 L HA -0.286 4.052 4.340 -0.002 0.000 0.418 316 L C 1.219 178.069 176.870 -0.032 0.000 1.168 316 L CA 0.300 55.127 54.840 -0.022 0.000 0.972 316 L CB -1.819 40.255 42.059 0.025 0.000 2.005 316 L HN 0.506 nan 8.230 nan 0.000 0.935 317 A N 0.076 122.878 122.820 -0.030 0.000 2.236 317 A HA 0.467 4.786 4.320 -0.002 0.000 0.214 317 A C 1.488 179.057 177.584 -0.024 0.000 1.287 317 A CA 1.444 53.473 52.037 -0.013 0.000 0.909 317 A CB -0.488 18.520 19.000 0.014 0.000 0.839 317 A HN 1.312 nan 8.150 nan 0.000 0.486 318 G N -2.414 106.357 108.800 -0.048 0.000 2.418 318 G HA2 0.392 4.351 3.960 -0.002 0.000 0.206 318 G HA3 0.392 4.351 3.960 -0.002 0.000 0.206 318 G C 0.873 175.737 174.900 -0.059 0.000 1.202 318 G CA 0.339 45.400 45.100 -0.066 0.000 1.061 318 G HN 2.303 nan 8.290 nan 0.000 0.563 319 G N -0.458 108.320 108.800 -0.037 0.000 2.833 319 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.260 319 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.260 319 G C 0.876 175.797 174.900 0.035 0.000 1.412 319 G CA 1.677 46.776 45.100 -0.002 0.000 0.986 319 G HN 1.815 nan 8.290 nan 0.000 0.556 320 R N -0.312 120.217 120.500 0.048 0.000 2.549 320 R HA 0.434 4.773 4.340 -0.002 0.000 0.399 320 R C 1.758 178.113 176.300 0.093 0.000 0.964 320 R CA 0.552 56.731 56.100 0.133 0.000 1.173 320 R CB 0.124 30.485 30.300 0.103 0.000 1.535 320 R HN 0.513 nan 8.270 nan 0.000 0.551 321 I N 0.375 120.964 120.570 0.032 0.000 2.867 321 I HA 0.034 4.202 4.170 -0.002 0.000 0.265 321 I C 1.381 177.479 176.117 -0.032 0.000 1.162 321 I CA 0.980 62.323 61.300 0.071 0.000 1.471 321 I CB 0.206 38.220 38.000 0.024 0.000 1.123 321 I HN 0.167 nan 8.210 nan 0.000 0.440 322 L N 0.279 121.399 121.223 -0.172 0.000 2.079 322 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 322 L C 2.462 179.129 176.870 -0.339 0.000 1.081 322 L CA 1.229 55.910 54.840 -0.265 0.000 0.752 322 L CB -1.351 40.488 42.059 -0.366 0.000 0.896 322 L HN 0.346 nan 8.230 nan 0.000 0.433 323 H N -1.061 117.870 119.070 -0.231 0.000 2.489 323 H HA -0.091 4.464 4.556 -0.002 0.000 0.293 323 H C 1.944 177.044 175.328 -0.380 0.000 1.066 323 H CA 1.078 56.916 56.048 -0.351 0.000 1.305 323 H CB -0.066 29.497 29.762 -0.331 0.000 1.386 323 H HN 0.486 nan 8.280 nan 0.000 0.551 324 H N -0.504 118.561 119.070 -0.009 0.000 2.562 324 H HA 0.055 4.610 4.556 -0.002 0.000 0.267 324 H C 1.606 176.897 175.328 -0.062 0.000 0.959 324 H CA 0.224 56.263 56.048 -0.016 0.000 1.204 324 H CB 0.512 30.267 29.762 -0.010 0.000 1.430 324 H HN 0.192 nan 8.280 nan 0.000 0.545 325 L N 0.305 121.521 121.223 -0.012 0.000 2.585 325 L HA 0.100 4.438 4.340 -0.002 0.000 0.226 325 L C 2.252 179.063 176.870 -0.098 0.000 1.113 325 L CA 0.639 55.450 54.840 -0.048 0.000 0.876 325 L CB 0.134 42.161 42.059 -0.053 0.000 1.072 325 L HN 0.033 nan 8.230 nan 0.000 0.468 326 K N -0.720 119.560 120.400 -0.201 0.000 2.063 326 K HA 0.018 4.336 4.320 -0.002 0.000 0.204 326 K C 0.668 177.132 176.600 -0.227 0.000 1.039 326 K CA 0.553 56.659 56.287 -0.302 0.000 0.957 326 K CB 0.194 32.352 32.500 -0.571 0.000 0.764 326 K HN 0.279 nan 8.250 nan 0.000 0.447 327 H N -0.783 118.296 119.070 0.016 0.000 2.638 327 H HA 0.287 4.842 4.556 -0.002 0.000 0.293 327 H C 0.431 175.773 175.328 0.024 0.000 1.316 327 H CA 0.558 56.616 56.048 0.016 0.000 1.099 327 H CB 0.829 30.599 29.762 0.014 0.000 1.515 327 H HN 0.572 nan 8.280 nan 0.000 0.505 328 G N -0.070 108.775 108.800 0.075 0.000 4.476 328 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.169 328 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.169 328 G C 0.876 175.786 174.900 0.016 0.000 0.802 328 G CA -0.266 44.866 45.100 0.053 0.000 0.782 328 G HN 0.291 nan 8.290 nan 0.000 0.461 329 L N 2.448 123.669 121.223 -0.003 0.000 2.418 329 L HA 0.232 4.571 4.340 -0.002 0.000 0.218 329 L C 2.683 179.546 176.870 -0.011 0.000 1.125 329 L CA 2.162 56.990 54.840 -0.020 0.000 0.835 329 L CB 0.034 42.073 42.059 -0.033 0.000 0.953 329 L HN 0.288 nan 8.230 nan 0.000 0.454 330 S N -2.553 113.147 115.700 0.001 0.000 2.489 330 S HA -0.019 4.450 4.470 -0.002 0.000 0.228 330 S C 0.849 175.453 174.600 0.007 0.000 0.995 330 S CA -0.036 58.167 58.200 0.005 0.000 0.934 330 S CB -0.343 62.867 63.200 0.016 0.000 0.771 330 S HN 0.412 nan 8.310 nan 0.000 0.522 331 D N 2.797 123.203 120.400 0.009 0.000 2.249 331 D HA 0.291 4.929 4.640 -0.002 0.000 0.246 331 D C -1.665 174.637 176.300 0.004 0.000 1.114 331 D CA -2.452 51.553 54.000 0.010 0.000 0.854 331 D CB 1.901 42.711 40.800 0.015 0.000 1.132 331 D HN 0.014 nan 8.370 nan 0.000 0.461 332 P HA -0.044 nan 4.420 nan 0.000 0.233 332 P C 0.677 177.983 177.300 0.010 0.000 1.167 332 P CA 0.371 63.472 63.100 0.002 0.000 0.770 332 P CB 0.348 32.049 31.700 0.003 0.000 0.837 333 R N -0.471 120.036 120.500 0.012 0.000 2.328 333 R HA 0.121 4.459 4.340 -0.002 0.000 0.200 333 R C 0.354 176.666 176.300 0.020 0.000 0.983 333 R CA 0.147 56.257 56.100 0.016 0.000 1.062 333 R CB -0.291 30.017 30.300 0.013 0.000 0.956 333 R HN 0.290 nan 8.270 nan 0.000 0.479 334 N N 0.203 118.914 118.700 0.018 0.000 2.432 334 N HA 0.420 5.159 4.740 -0.002 0.000 0.292 334 N C -1.166 174.366 175.510 0.037 0.000 1.193 334 N CA -0.521 52.541 53.050 0.019 0.000 0.878 334 N CB 2.026 40.517 38.487 0.006 0.000 1.252 334 N HN -0.046 nan 8.380 nan 0.000 0.520 335 A N 1.305 124.159 122.820 0.056 0.000 2.466 335 A HA 0.327 4.646 4.320 -0.002 0.000 0.291 335 A C -0.485 177.145 177.584 0.076 0.000 1.234 335 A CA -0.615 51.511 52.037 0.147 0.000 0.752 335 A CB 0.185 19.317 19.000 0.220 0.000 1.153 335 A HN 0.673 nan 8.150 nan 0.000 0.458 336 L N 3.974 125.179 121.223 -0.031 0.000 2.456 336 L HA 0.346 4.685 4.340 -0.002 0.000 0.277 336 L C -0.894 175.847 176.870 -0.216 0.000 1.124 336 L CA -0.123 54.595 54.840 -0.203 0.000 0.880 336 L CB 0.473 42.334 42.059 -0.330 0.000 1.192 336 L HN 0.414 nan 8.230 nan 0.000 0.463 337 V N 6.284 126.074 119.914 -0.207 0.000 2.318 337 V HA 0.247 4.366 4.120 -0.002 0.000 0.271 337 V C -0.178 175.773 176.094 -0.240 0.000 1.030 337 V CA -0.380 61.836 62.300 -0.140 0.000 0.844 337 V CB 0.815 32.622 31.823 -0.025 0.000 1.015 337 V HN 0.422 nan 8.190 nan 0.000 0.460 338 F N 4.518 124.439 119.950 -0.048 0.000 2.411 338 F HA 0.332 4.857 4.527 -0.002 0.000 0.355 338 F C 1.067 176.782 175.800 -0.141 0.000 1.117 338 F CA -0.593 57.367 58.000 -0.066 0.000 1.139 338 F CB 1.744 40.734 39.000 -0.018 0.000 1.120 338 F HN 0.400 nan 8.300 nan 0.000 0.493 339 V N 0.845 120.771 119.914 0.021 0.000 3.471 339 V HA 0.508 4.627 4.120 -0.002 0.000 0.258 339 V C 0.784 176.936 176.094 0.097 0.000 1.192 339 V CA 0.786 62.974 62.300 -0.188 0.000 1.116 339 V CB -0.334 31.254 31.823 -0.392 0.000 0.792 339 V HN 0.648 nan 8.190 nan 0.000 0.459 340 G N -1.291 107.635 108.800 0.210 0.000 2.816 340 G HA2 0.493 4.452 3.960 -0.002 0.000 0.288 340 G HA3 0.493 4.452 3.960 -0.002 0.000 0.288 340 G C -1.717 173.340 174.900 0.261 0.000 1.334 340 G CA -1.017 44.261 45.100 0.297 0.000 0.978 340 G HN 0.218 nan 8.290 nan 0.000 0.493 341 Y N 1.309 121.729 120.300 0.200 0.000 2.496 341 Y HA 0.321 4.870 4.550 -0.002 0.000 0.334 341 Y C 0.335 176.264 175.900 0.049 0.000 1.080 341 Y CA -0.301 57.874 58.100 0.126 0.000 1.355 341 Y CB 0.707 39.275 38.460 0.180 0.000 1.193 341 Y HN 0.206 nan 8.280 nan 0.000 0.523 342 Q N 8.947 128.426 119.800 -0.535 0.000 2.267 342 Q HA 0.268 4.607 4.340 -0.002 0.000 0.255 342 Q C -2.251 173.393 176.000 -0.593 0.000 0.923 342 Q CA -2.072 53.452 55.803 -0.464 0.000 0.925 342 Q CB 0.981 29.367 28.738 -0.587 0.000 1.195 342 Q HN 0.581 nan 8.270 nan 0.000 0.417 343 P HA -0.123 nan 4.420 nan 0.000 0.267 343 P C -0.305 176.937 177.300 -0.097 0.000 1.201 343 P CA -0.058 63.055 63.100 0.021 0.000 0.775 343 P CB 0.612 32.358 31.700 0.077 0.000 0.854 344 Q N 1.445 121.252 119.800 0.011 0.000 2.244 344 Q HA 0.327 4.666 4.340 -0.002 0.000 0.276 344 Q C 1.225 177.208 176.000 -0.028 0.000 1.122 344 Q CA 1.492 57.284 55.803 -0.019 0.000 0.920 344 Q CB -1.053 27.712 28.738 0.044 0.000 1.186 344 Q HN 0.829 nan 8.270 nan 0.000 0.393 345 G N 2.519 111.287 108.800 -0.055 0.000 2.141 345 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.231 345 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.231 345 G C 0.321 175.195 174.900 -0.044 0.000 0.984 345 G CA -0.224 44.852 45.100 -0.041 0.000 0.660 345 G HN 0.977 nan 8.290 nan 0.000 0.525 346 G N -0.915 107.845 108.800 -0.066 0.000 2.528 346 G HA2 0.604 4.562 3.960 -0.002 0.000 0.289 346 G HA3 0.604 4.562 3.960 -0.002 0.000 0.289 346 G C 1.204 176.066 174.900 -0.063 0.000 1.192 346 G CA 0.071 45.135 45.100 -0.059 0.000 0.921 346 G HN 0.979 nan 8.290 nan 0.000 0.512 347 L N 1.587 122.785 121.223 -0.042 0.000 2.010 347 L HA -0.121 4.217 4.340 -0.002 0.000 0.219 347 L C 2.650 179.508 176.870 -0.019 0.000 1.077 347 L CA 3.269 58.095 54.840 -0.023 0.000 0.773 347 L CB -1.016 41.037 42.059 -0.010 0.000 0.892 347 L HN 0.606 nan 8.230 nan 0.000 0.436 348 G N -1.212 107.555 108.800 -0.054 0.000 2.459 348 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.217 348 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.217 348 G C 1.614 176.419 174.900 -0.159 0.000 1.183 348 G CA 1.299 46.330 45.100 -0.115 0.000 0.776 348 G HN 0.779 nan 8.290 nan 0.000 0.552 349 A N 0.427 123.127 122.820 -0.200 0.000 2.032 349 A HA -0.116 4.203 4.320 -0.002 0.000 0.221 349 A C 2.141 179.677 177.584 -0.080 0.000 1.165 349 A CA 2.205 54.144 52.037 -0.163 0.000 0.645 349 A CB -0.396 18.511 19.000 -0.155 0.000 0.807 349 A HN 0.574 nan 8.150 nan 0.000 0.453 350 E N -0.220 119.950 120.200 -0.050 0.000 2.051 350 E HA -0.074 4.275 4.350 -0.002 0.000 0.189 350 E C 1.702 178.302 176.600 0.001 0.000 0.979 350 E CA 0.864 57.251 56.400 -0.021 0.000 0.803 350 E CB -0.177 29.514 29.700 -0.016 0.000 0.761 350 E HN 0.659 nan 8.360 nan 0.000 0.451 351 I N 1.223 121.811 120.570 0.030 0.000 2.916 351 I HA -0.199 3.970 4.170 -0.002 0.000 0.267 351 I C 1.975 178.134 176.117 0.070 0.000 1.263 351 I CA 0.567 61.906 61.300 0.066 0.000 1.471 351 I CB -0.125 37.958 38.000 0.139 0.000 1.089 351 I HN 0.239 nan 8.210 nan 0.000 0.468 352 I N 0.736 121.330 120.570 0.039 0.000 2.480 352 I HA -0.121 4.048 4.170 -0.002 0.000 0.251 352 I C 2.684 178.807 176.117 0.009 0.000 1.124 352 I CA 0.815 62.130 61.300 0.025 0.000 1.444 352 I CB -0.279 37.702 38.000 -0.033 0.000 1.098 352 I HN 0.130 nan 8.210 nan 0.000 0.428 353 A N 0.369 123.188 122.820 -0.003 0.000 2.121 353 A HA -0.117 4.201 4.320 -0.002 0.000 0.218 353 A C 1.348 178.933 177.584 0.001 0.000 1.154 353 A CA 0.250 52.285 52.037 -0.003 0.000 0.679 353 A CB -0.388 18.607 19.000 -0.008 0.000 0.795 353 A HN 0.481 nan 8.150 nan 0.000 0.458 354 R N -0.898 119.604 120.500 0.005 0.000 3.079 354 R HA -0.119 4.220 4.340 -0.002 0.000 0.254 354 R C -2.355 173.944 176.300 -0.001 0.000 0.900 354 R CA 0.480 56.581 56.100 0.002 0.000 0.641 354 R CB -1.391 28.908 30.300 -0.002 0.000 1.307 354 R HN 0.478 nan 8.270 nan 0.000 0.477 355 P HA 0.182 nan 4.420 nan 0.000 0.279 355 P C -1.939 175.359 177.300 -0.004 0.000 1.282 355 P CA -1.063 62.035 63.100 -0.003 0.000 0.788 355 P CB 0.511 32.209 31.700 -0.003 0.000 1.139 356 P HA -0.042 nan 4.420 nan 0.000 0.217 356 P C 0.433 177.730 177.300 -0.004 0.000 1.150 356 P CA 1.521 64.619 63.100 -0.004 0.000 0.832 356 P CB 0.124 31.823 31.700 -0.003 0.000 0.787 357 A N -1.706 121.112 122.820 -0.005 0.000 2.529 357 A HA 0.664 4.983 4.320 -0.002 0.000 0.296 357 A C -1.487 176.093 177.584 -0.007 0.000 1.205 357 A CA -0.454 51.580 52.037 -0.006 0.000 0.671 357 A CB 1.613 20.610 19.000 -0.005 0.000 1.301 357 A HN -0.135 nan 8.150 nan 0.000 0.450 358 V N 0.024 119.932 119.914 -0.009 0.000 3.120 358 V HA 0.542 4.661 4.120 -0.002 0.000 0.303 358 V C -0.331 175.753 176.094 -0.017 0.000 1.238 358 V CA -0.722 61.571 62.300 -0.011 0.000 1.008 358 V CB 1.996 33.813 31.823 -0.008 0.000 1.064 358 V HN 1.037 nan 8.190 nan 0.000 0.434 359 R N 3.280 123.769 120.500 -0.019 0.000 2.234 359 R HA 0.728 5.067 4.340 -0.002 0.000 0.324 359 R C -1.468 174.810 176.300 -0.036 0.000 1.054 359 R CA -0.191 55.895 56.100 -0.024 0.000 0.912 359 R CB 0.513 30.802 30.300 -0.020 0.000 1.030 359 R HN 0.736 nan 8.270 nan 0.000 0.455 360 I N 6.312 126.853 120.570 -0.048 0.000 2.529 360 I HA 0.176 4.345 4.170 -0.002 0.000 0.284 360 I C -0.438 175.627 176.117 -0.087 0.000 1.088 360 I CA -0.885 60.369 61.300 -0.077 0.000 1.062 360 I CB 1.918 39.860 38.000 -0.097 0.000 1.218 360 I HN 0.629 nan 8.210 nan 0.000 0.442 361 L N 5.854 127.024 121.223 -0.088 0.000 3.512 361 L HA -0.166 4.172 4.340 -0.002 0.000 0.446 361 L C 1.069 177.921 176.870 -0.030 0.000 1.290 361 L CA 1.104 55.901 54.840 -0.072 0.000 0.871 361 L CB -1.992 40.011 42.059 -0.092 0.000 1.767 361 L HN 1.172 nan 8.230 nan 0.000 0.855 362 G N 0.748 109.532 108.800 -0.026 0.000 2.295 362 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.287 362 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.287 362 G C 0.145 175.041 174.900 -0.006 0.000 1.055 362 G CA 1.091 46.184 45.100 -0.012 0.000 0.922 362 G HN 0.829 nan 8.290 nan 0.000 0.503 363 E N -0.811 119.382 120.200 -0.012 0.000 2.677 363 E HA 0.350 4.698 4.350 -0.002 0.000 0.330 363 E C -0.103 176.490 176.600 -0.012 0.000 0.933 363 E CA -0.684 55.713 56.400 -0.006 0.000 0.797 363 E CB 0.757 30.461 29.700 0.006 0.000 1.326 363 E HN 0.200 nan 8.360 nan 0.000 0.404 364 E N 1.459 121.654 120.200 -0.008 0.000 2.447 364 E HA 0.355 4.704 4.350 -0.002 0.000 0.259 364 E C -1.309 175.286 176.600 -0.008 0.000 1.196 364 E CA 0.178 56.573 56.400 -0.009 0.000 0.995 364 E CB 1.304 31.000 29.700 -0.005 0.000 0.974 364 E HN 0.273 nan 8.360 nan 0.000 0.465 365 V N 2.756 122.664 119.914 -0.010 0.000 2.966 365 V HA 0.347 4.466 4.120 -0.002 0.000 0.288 365 V C -2.699 173.391 176.094 -0.007 0.000 1.380 365 V CA -1.796 60.499 62.300 -0.007 0.000 0.966 365 V CB 2.104 33.917 31.823 -0.016 0.000 1.115 365 V HN 0.639 nan 8.190 nan 0.000 0.436 366 P HA 0.213 nan 4.420 nan 0.000 0.269 366 P C -0.909 176.386 177.300 -0.007 0.000 1.217 366 P CA -0.066 63.032 63.100 -0.003 0.000 0.783 366 P CB 0.392 32.093 31.700 0.001 0.000 0.898 367 L N 2.689 123.907 121.223 -0.009 0.000 2.709 367 L HA 0.294 4.633 4.340 -0.002 0.000 0.236 367 L C 0.881 177.741 176.870 -0.016 0.000 1.266 367 L CA 0.391 55.223 54.840 -0.014 0.000 0.987 367 L CB -0.470 41.582 42.059 -0.012 0.000 1.306 367 L HN 0.207 nan 8.230 nan 0.000 0.467 368 R N 1.389 121.881 120.500 -0.014 0.000 2.206 368 R HA 0.401 4.740 4.340 -0.002 0.000 0.198 368 R C 0.828 177.116 176.300 -0.020 0.000 0.986 368 R CA 0.443 56.535 56.100 -0.013 0.000 1.029 368 R CB 0.230 30.527 30.300 -0.005 0.000 0.966 368 R HN 0.560 nan 8.270 nan 0.000 0.487 369 A N 2.293 125.098 122.820 -0.025 0.000 2.488 369 A HA 0.125 4.443 4.320 -0.002 0.000 0.249 369 A C 0.396 177.942 177.584 -0.065 0.000 1.083 369 A CA -0.186 51.832 52.037 -0.032 0.000 0.768 369 A CB 0.191 19.171 19.000 -0.033 0.000 1.017 369 A HN 0.348 nan 8.150 nan 0.000 0.496 370 S N 2.131 117.789 115.700 -0.070 0.000 2.546 370 S HA 0.271 4.740 4.470 -0.002 0.000 0.290 370 S C -0.029 174.369 174.600 -0.337 0.000 1.262 370 S CA -0.609 57.482 58.200 -0.180 0.000 1.083 370 S CB 0.211 63.352 63.200 -0.099 0.000 0.859 370 S HN 0.667 nan 8.310 nan 0.000 0.495 371 V N 5.865 125.560 119.914 -0.365 0.000 2.432 371 V HA 0.292 4.410 4.120 -0.002 0.000 0.271 371 V C 0.089 175.925 176.094 -0.430 0.000 1.046 371 V CA -0.256 61.870 62.300 -0.290 0.000 0.945 371 V CB -0.050 31.714 31.823 -0.098 0.000 0.992 371 V HN 0.863 nan 8.190 nan 0.000 0.471 372 H N 2.563 121.633 119.070 -0.001 0.000 2.589 372 H HA 0.489 5.044 4.556 -0.002 0.000 0.351 372 H C -0.573 174.821 175.328 0.110 0.000 1.074 372 H CA -0.521 55.555 56.048 0.046 0.000 1.203 372 H CB 2.300 32.078 29.762 0.026 0.000 1.558 372 H HN 0.489 nan 8.280 nan 0.000 0.522 373 T N 4.614 119.338 114.554 0.284 0.000 3.009 373 T HA 0.270 4.618 4.350 -0.002 0.000 0.346 373 T C 0.458 175.279 174.700 0.202 0.000 1.092 373 T CA -0.616 61.662 62.100 0.296 0.000 1.080 373 T CB 0.114 69.141 68.868 0.265 0.000 1.037 373 T HN 0.286 nan 8.240 nan 0.000 0.487 374 L N 2.918 124.232 121.223 0.153 0.000 2.356 374 L HA 0.385 4.724 4.340 -0.002 0.000 0.282 374 L C 1.499 178.495 176.870 0.209 0.000 1.132 374 L CA -0.497 54.433 54.840 0.150 0.000 0.923 374 L CB 0.431 42.532 42.059 0.070 0.000 1.278 374 L HN 0.751 nan 8.230 nan 0.000 0.436 375 G N 1.471 110.397 108.800 0.210 0.000 3.332 375 G HA2 0.103 4.062 3.960 -0.002 0.000 0.242 375 G HA3 0.103 4.062 3.960 -0.002 0.000 0.242 375 G C 1.099 176.134 174.900 0.225 0.000 1.276 375 G CA 0.395 45.634 45.100 0.232 0.000 0.988 375 G HN 0.778 nan 8.290 nan 0.000 0.517 376 G N 0.360 109.311 108.800 0.252 0.000 2.545 376 G HA2 0.058 4.017 3.960 -0.002 0.000 0.212 376 G HA3 0.058 4.017 3.960 -0.002 0.000 0.212 376 G C 0.640 175.612 174.900 0.120 0.000 1.144 376 G CA -0.240 44.940 45.100 0.134 0.000 0.813 376 G HN 0.296 nan 8.290 nan 0.000 0.531 377 F N 1.902 121.885 119.950 0.055 0.000 2.730 377 F HA 0.276 4.802 4.527 -0.002 0.000 0.333 377 F C 1.119 176.952 175.800 0.056 0.000 1.215 377 F CA -0.706 57.356 58.000 0.103 0.000 1.388 377 F CB -0.543 38.492 39.000 0.058 0.000 1.418 377 F HN 0.101 nan 8.300 nan 0.000 0.576 378 Q N 0.074 119.930 119.800 0.094 0.000 2.296 378 Q HA 0.272 4.611 4.340 -0.002 0.000 0.262 378 Q C 1.424 177.362 176.000 -0.104 0.000 0.981 378 Q CA 0.156 55.934 55.803 -0.042 0.000 0.905 378 Q CB 1.281 29.877 28.738 -0.237 0.000 1.186 378 Q HN 0.577 nan 8.270 nan 0.000 0.399 379 G N 3.742 112.507 108.800 -0.059 0.000 2.492 379 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.214 379 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.214 379 G C 0.337 175.129 174.900 -0.179 0.000 1.147 379 G CA 0.051 45.072 45.100 -0.131 0.000 0.809 379 G HN 0.645 nan 8.290 nan 0.000 0.533 380 H N 0.199 119.227 119.070 -0.070 0.000 2.488 380 H HA 0.549 5.104 4.556 -0.002 0.000 0.347 380 H C 0.217 175.414 175.328 -0.218 0.000 1.174 380 H CA -0.293 55.694 56.048 -0.100 0.000 1.307 380 H CB 1.577 31.346 29.762 0.011 0.000 1.517 380 H HN 0.209 nan 8.280 nan 0.000 0.554 381 A N 1.467 124.269 122.820 -0.030 0.000 2.386 381 A HA 0.421 4.740 4.320 -0.002 0.000 0.248 381 A C 0.939 178.555 177.584 0.054 0.000 1.082 381 A CA 0.181 52.208 52.037 -0.016 0.000 0.789 381 A CB 0.024 18.986 19.000 -0.063 0.000 1.025 381 A HN 0.768 nan 8.150 nan 0.000 0.490 382 G N -0.836 108.073 108.800 0.183 0.000 2.616 382 G HA2 0.327 4.286 3.960 -0.002 0.000 0.268 382 G HA3 0.327 4.286 3.960 -0.002 0.000 0.268 382 G C 0.659 175.601 174.900 0.070 0.000 1.213 382 G CA 0.277 45.464 45.100 0.145 0.000 0.926 382 G HN 0.926 nan 8.290 nan 0.000 0.523 383 Q N -0.550 119.292 119.800 0.069 0.000 2.135 383 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 383 Q C 1.879 177.897 176.000 0.029 0.000 0.981 383 Q CA 2.318 58.154 55.803 0.054 0.000 0.856 383 Q CB -0.081 28.690 28.738 0.055 0.000 0.902 383 Q HN 0.721 nan 8.270 nan 0.000 0.425 384 D N -0.097 120.303 120.400 -0.001 0.000 2.123 384 D HA -0.184 4.454 4.640 -0.002 0.000 0.200 384 D C 1.412 177.724 176.300 0.020 0.000 0.976 384 D CA 1.374 55.372 54.000 -0.003 0.000 0.831 384 D CB -0.589 40.188 40.800 -0.038 0.000 0.974 384 D HN 0.442 nan 8.370 nan 0.000 0.469 385 E N -0.062 120.150 120.200 0.021 0.000 2.077 385 E HA -0.115 4.233 4.350 -0.002 0.000 0.193 385 E C 2.033 178.683 176.600 0.083 0.000 0.989 385 E CA 0.576 57.008 56.400 0.053 0.000 0.800 385 E CB -0.104 29.629 29.700 0.056 0.000 0.746 385 E HN 0.134 nan 8.360 nan 0.000 0.452 386 L N 0.482 121.740 121.223 0.059 0.000 2.131 386 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 386 L C 2.150 179.094 176.870 0.124 0.000 1.092 386 L CA 1.356 56.246 54.840 0.082 0.000 0.759 386 L CB -0.458 41.624 42.059 0.038 0.000 0.903 386 L HN 0.155 nan 8.230 nan 0.000 0.435 387 L N -1.036 120.236 121.223 0.081 0.000 2.217 387 L HA -0.161 4.177 4.340 -0.002 0.000 0.211 387 L C 1.906 178.818 176.870 0.071 0.000 1.107 387 L CA 0.681 55.561 54.840 0.066 0.000 0.783 387 L CB -0.401 41.682 42.059 0.041 0.000 0.919 387 L HN 0.264 nan 8.230 nan 0.000 0.442 388 D N -1.216 119.237 120.400 0.089 0.000 2.149 388 D HA -0.163 4.475 4.640 -0.002 0.000 0.206 388 D C 1.704 178.071 176.300 0.112 0.000 0.967 388 D CA 0.700 54.748 54.000 0.081 0.000 0.848 388 D CB -0.185 40.662 40.800 0.078 0.000 0.998 388 D HN 0.261 nan 8.370 nan 0.000 0.474 389 W N 1.484 122.757 121.300 -0.046 0.000 2.335 389 W HA -0.131 4.529 4.660 -0.001 0.000 0.311 389 W C 1.649 178.118 176.519 -0.083 0.000 1.213 389 W CA 0.979 58.278 57.345 -0.076 0.000 1.274 389 W CB -0.125 29.278 29.460 -0.095 0.000 1.148 389 W HN -0.101 nan 8.180 nan 0.000 0.498 390 L N 0.751 122.078 121.223 0.173 0.000 2.551 390 L HA -0.020 4.319 4.340 -0.002 0.000 0.228 390 L C 0.991 177.838 176.870 -0.040 0.000 1.153 390 L CA 1.028 55.893 54.840 0.041 0.000 0.851 390 L CB -1.941 40.188 42.059 0.116 0.000 0.959 390 L HN 0.119 nan 8.230 nan 0.000 0.451 391 Q N 0.077 119.857 119.800 -0.035 0.000 2.320 391 Q HA 0.146 4.485 4.340 -0.002 0.000 0.311 391 Q C 1.265 177.221 176.000 -0.075 0.000 1.083 391 Q CA 1.076 56.854 55.803 -0.041 0.000 1.001 391 Q CB 0.246 28.966 28.738 -0.031 0.000 1.074 391 Q HN 0.505 nan 8.270 nan 0.000 0.379 392 G N 3.225 111.992 108.800 -0.054 0.000 2.241 392 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.244 392 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.244 392 G C -0.352 174.509 174.900 -0.065 0.000 0.998 392 G CA 0.010 45.074 45.100 -0.060 0.000 0.621 392 G HN 0.633 nan 8.290 nan 0.000 0.519 393 E N 2.027 122.181 120.200 -0.077 0.000 2.238 393 E HA 0.190 4.539 4.350 -0.002 0.000 0.264 393 E C -0.747 175.829 176.600 -0.039 0.000 1.136 393 E CA -1.012 55.345 56.400 -0.072 0.000 0.929 393 E CB 1.216 30.864 29.700 -0.086 0.000 1.010 393 E HN 0.367 nan 8.360 nan 0.000 0.440 394 P HA -0.190 nan 4.420 nan 0.000 0.217 394 P C 0.317 177.608 177.300 -0.014 0.000 1.148 394 P CA 1.338 64.424 63.100 -0.022 0.000 0.834 394 P CB 0.675 32.362 31.700 -0.022 0.000 0.783 395 R N -1.016 119.476 120.500 -0.013 0.000 2.584 395 R HA 0.539 4.877 4.340 -0.002 0.000 0.276 395 R C -1.614 174.687 176.300 0.002 0.000 1.046 395 R CA -0.686 55.411 56.100 -0.005 0.000 0.906 395 R CB 2.689 32.986 30.300 -0.005 0.000 1.215 395 R HN -0.212 nan 8.270 nan 0.000 0.449 396 V N 2.794 122.715 119.914 0.011 0.000 2.962 396 V HA 0.554 4.673 4.120 -0.002 0.000 0.313 396 V C -0.824 175.283 176.094 0.021 0.000 1.099 396 V CA -0.785 61.530 62.300 0.026 0.000 0.971 396 V CB 2.483 34.329 31.823 0.039 0.000 1.028 396 V HN 0.473 nan 8.190 nan 0.000 0.430 397 V N 4.515 124.444 119.914 0.025 0.000 2.439 397 V HA 0.336 4.455 4.120 -0.002 0.000 0.277 397 V C -0.483 175.624 176.094 0.021 0.000 1.008 397 V CA -0.401 61.906 62.300 0.011 0.000 0.846 397 V CB 1.236 33.051 31.823 -0.013 0.000 1.031 397 V HN 0.638 nan 8.190 nan 0.000 0.441 398 L N 4.852 126.094 121.223 0.031 0.000 2.483 398 L HA 0.454 4.793 4.340 -0.002 0.000 0.275 398 L C 0.296 177.195 176.870 0.048 0.000 1.220 398 L CA 1.020 55.887 54.840 0.045 0.000 0.833 398 L CB 0.667 42.752 42.059 0.043 0.000 1.102 398 L HN 0.397 nan 8.230 nan 0.000 0.490 399 V N 0.064 120.027 119.914 0.081 0.000 3.258 399 V HA 0.338 4.457 4.120 -0.002 0.000 0.298 399 V C -0.697 175.521 176.094 0.207 0.000 1.489 399 V CA -1.003 61.370 62.300 0.121 0.000 1.062 399 V CB 1.661 33.543 31.823 0.099 0.000 1.116 399 V HN 0.863 nan 8.190 nan 0.000 0.464 400 H N 0.777 119.906 119.070 0.099 0.000 3.115 400 H HA -0.029 4.526 4.556 -0.002 0.000 0.298 400 H C -0.230 175.101 175.328 0.006 0.000 0.859 400 H CA 1.779 57.872 56.048 0.075 0.000 0.932 400 H CB -0.833 29.002 29.762 0.122 0.000 1.548 400 H HN 2.014 nan 8.280 nan 0.000 0.323 401 G N 3.834 112.601 108.800 -0.055 0.000 2.312 401 G HA2 0.063 4.022 3.960 -0.002 0.000 0.347 401 G HA3 0.063 4.022 3.960 -0.002 0.000 0.347 401 G C -1.002 173.861 174.900 -0.062 0.000 1.564 401 G CA -0.431 44.635 45.100 -0.055 0.000 0.981 401 G HN 0.469 nan 8.290 nan 0.000 0.678 402 E N 0.462 120.607 120.200 -0.092 0.000 2.415 402 E HA 0.072 4.420 4.350 -0.002 0.000 0.263 402 E C 1.289 177.869 176.600 -0.034 0.000 0.995 402 E CA 0.411 56.772 56.400 -0.064 0.000 0.915 402 E CB 1.584 31.236 29.700 -0.081 0.000 0.951 402 E HN 0.693 nan 8.360 nan 0.000 0.449 403 E N 3.259 123.449 120.200 -0.016 0.000 2.113 403 E HA -0.357 3.992 4.350 -0.002 0.000 0.210 403 E C 1.087 177.684 176.600 -0.005 0.000 1.040 403 E CA 2.261 58.659 56.400 -0.003 0.000 0.847 403 E CB 0.180 29.880 29.700 0.001 0.000 0.755 403 E HN 0.490 nan 8.360 nan 0.000 0.459 404 E N 0.650 120.844 120.200 -0.010 0.000 2.049 404 E HA -0.232 4.116 4.350 -0.002 0.000 0.198 404 E C 2.043 178.638 176.600 -0.008 0.000 1.007 404 E CA 1.698 58.094 56.400 -0.007 0.000 0.809 404 E CB -0.120 29.575 29.700 -0.009 0.000 0.749 404 E HN 0.189 nan 8.360 nan 0.000 0.450 405 K N 0.284 120.671 120.400 -0.022 0.000 2.044 405 K HA -0.165 4.154 4.320 -0.002 0.000 0.210 405 K C 2.128 178.728 176.600 0.000 0.000 1.049 405 K CA 1.049 57.323 56.287 -0.022 0.000 0.927 405 K CB -0.723 31.742 32.500 -0.058 0.000 0.713 405 K HN 0.110 nan 8.250 nan 0.000 0.443 406 L N 1.037 122.262 121.223 0.003 0.000 1.970 406 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 406 L C 2.417 179.298 176.870 0.017 0.000 1.071 406 L CA 1.402 56.252 54.840 0.017 0.000 0.751 406 L CB -1.045 41.026 42.059 0.021 0.000 0.889 406 L HN 0.087 nan 8.230 nan 0.000 0.432 407 L N -0.654 120.577 121.223 0.012 0.000 2.081 407 L HA -0.236 4.102 4.340 -0.002 0.000 0.212 407 L C 2.680 179.558 176.870 0.014 0.000 1.080 407 L CA 2.070 56.917 54.840 0.013 0.000 0.754 407 L CB -1.869 40.196 42.059 0.009 0.000 0.893 407 L HN 0.347 nan 8.230 nan 0.000 0.433 408 A N -0.250 122.578 122.820 0.014 0.000 1.851 408 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 408 A C 2.418 180.015 177.584 0.022 0.000 1.195 408 A CA 1.657 53.705 52.037 0.017 0.000 0.622 408 A CB -0.846 18.164 19.000 0.017 0.000 0.831 408 A HN 0.355 nan 8.150 nan 0.000 0.444 409 L N -0.718 120.520 121.223 0.025 0.000 1.989 409 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 409 L C 2.731 179.618 176.870 0.028 0.000 1.071 409 L CA 1.616 56.475 54.840 0.031 0.000 0.749 409 L CB -0.914 41.167 42.059 0.037 0.000 0.890 409 L HN 0.509 nan 8.230 nan 0.000 0.431 410 G N -0.271 108.545 108.800 0.026 0.000 2.513 410 G HA2 -0.405 3.553 3.960 -0.002 0.000 0.219 410 G HA3 -0.405 3.553 3.960 -0.002 0.000 0.219 410 G C 1.601 176.513 174.900 0.019 0.000 1.160 410 G CA 1.271 46.385 45.100 0.023 0.000 0.767 410 G HN 0.382 nan 8.290 nan 0.000 0.571 411 K N -0.005 120.406 120.400 0.017 0.000 2.034 411 K HA -0.124 4.194 4.320 -0.002 0.000 0.214 411 K C 2.594 179.204 176.600 0.015 0.000 1.051 411 K CA 1.586 57.882 56.287 0.015 0.000 0.931 411 K CB -0.348 32.160 32.500 0.014 0.000 0.715 411 K HN 0.385 nan 8.250 nan 0.000 0.446 412 L N 0.691 121.925 121.223 0.018 0.000 2.017 412 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 412 L C 2.471 179.352 176.870 0.018 0.000 1.073 412 L CA 0.750 55.601 54.840 0.018 0.000 0.745 412 L CB -0.493 41.579 42.059 0.022 0.000 0.894 412 L HN 0.282 nan 8.230 nan 0.000 0.432 413 L N -0.239 120.997 121.223 0.022 0.000 2.127 413 L HA -0.198 4.140 4.340 -0.002 0.000 0.211 413 L C 2.805 179.684 176.870 0.014 0.000 1.089 413 L CA 1.896 56.749 54.840 0.021 0.000 0.757 413 L CB -1.615 40.460 42.059 0.027 0.000 0.899 413 L HN 0.271 nan 8.230 nan 0.000 0.434 414 A N -0.034 122.794 122.820 0.014 0.000 1.855 414 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 414 A C 2.366 179.954 177.584 0.008 0.000 1.191 414 A CA 1.117 53.160 52.037 0.010 0.000 0.613 414 A CB -0.640 18.366 19.000 0.010 0.000 0.829 414 A HN 0.325 nan 8.150 nan 0.000 0.442 415 L N -0.980 120.249 121.223 0.009 0.000 1.990 415 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 415 L C 2.726 179.600 176.870 0.006 0.000 1.072 415 L CA 1.923 56.767 54.840 0.008 0.000 0.755 415 L CB -0.428 41.636 42.059 0.009 0.000 0.889 415 L HN 0.422 nan 8.230 nan 0.000 0.432 416 R N 0.438 120.943 120.500 0.007 0.000 2.377 416 R HA -0.089 4.250 4.340 -0.002 0.000 0.207 416 R C 0.867 177.169 176.300 0.002 0.000 1.075 416 R CA 0.706 56.809 56.100 0.005 0.000 1.035 416 R CB -0.244 30.060 30.300 0.007 0.000 0.857 416 R HN 0.510 nan 8.270 nan 0.000 0.475 417 G N 0.586 109.387 108.800 0.003 0.000 2.204 417 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 417 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 417 G C -0.582 174.317 174.900 -0.001 0.000 1.062 417 G CA -0.052 45.049 45.100 0.001 0.000 0.798 417 G HN 0.448 nan 8.290 nan 0.000 0.496 418 Q N -0.227 119.573 119.800 0.002 0.000 2.333 418 Q HA 0.355 4.693 4.340 -0.002 0.000 0.268 418 Q C 0.075 176.077 176.000 0.003 0.000 1.007 418 Q CA -0.650 55.154 55.803 0.001 0.000 0.810 418 Q CB 1.725 30.465 28.738 0.003 0.000 1.264 418 Q HN 0.483 nan 8.270 nan 0.000 0.452 419 E N 2.732 122.932 120.200 0.000 0.000 2.562 419 E HA 0.048 4.397 4.350 -0.002 0.000 0.241 419 E C -1.153 175.450 176.600 0.004 0.000 1.136 419 E CA 0.012 56.413 56.400 0.001 0.000 0.952 419 E CB 0.439 30.138 29.700 -0.002 0.000 0.975 419 E HN 0.269 nan 8.360 nan 0.000 0.494 420 V N 3.611 123.529 119.914 0.007 0.000 2.960 420 V HA 0.769 4.888 4.120 -0.002 0.000 0.315 420 V C -0.905 175.194 176.094 0.009 0.000 1.087 420 V CA 0.251 62.557 62.300 0.011 0.000 0.982 420 V CB 2.328 34.161 31.823 0.016 0.000 1.039 420 V HN 0.818 nan 8.190 nan 0.000 0.437 421 S N 4.270 119.976 115.700 0.011 0.000 2.627 421 S HA 0.629 5.097 4.470 -0.002 0.000 0.268 421 S C -1.841 172.765 174.600 0.011 0.000 1.130 421 S CA -0.781 57.424 58.200 0.008 0.000 0.819 421 S CB 1.136 64.338 63.200 0.003 0.000 1.100 421 S HN 0.744 nan 8.310 nan 0.000 0.465 422 L N 1.592 122.822 121.223 0.011 0.000 2.343 422 L HA 0.830 5.168 4.340 -0.002 0.000 0.275 422 L C 0.629 177.504 176.870 0.009 0.000 1.056 422 L CA -0.188 54.661 54.840 0.015 0.000 0.804 422 L CB 1.334 43.405 42.059 0.020 0.000 1.203 422 L HN 1.089 nan 8.230 nan 0.000 0.440 423 A N 3.939 126.765 122.820 0.011 0.000 2.328 423 A HA 0.638 4.957 4.320 -0.002 0.000 0.284 423 A C -0.048 177.548 177.584 0.020 0.000 1.160 423 A CA -0.525 51.510 52.037 -0.003 0.000 0.818 423 A CB 0.207 19.195 19.000 -0.019 0.000 1.087 423 A HN 0.640 nan 8.150 nan 0.000 0.504 424 R N 1.183 121.686 120.500 0.005 0.000 2.540 424 R HA 0.305 4.644 4.340 -0.002 0.000 0.287 424 R C -0.690 175.630 176.300 0.034 0.000 0.980 424 R CA -0.571 55.554 56.100 0.042 0.000 0.966 424 R CB 1.404 31.724 30.300 0.032 0.000 1.106 424 R HN 0.735 nan 8.270 nan 0.000 0.480 425 F N 0.835 120.764 119.950 -0.035 0.000 2.602 425 F HA 0.071 4.596 4.527 -0.002 0.000 0.367 425 F C 1.447 177.161 175.800 -0.144 0.000 1.126 425 F CA 1.923 59.887 58.000 -0.060 0.000 1.321 425 F CB 0.539 39.549 39.000 0.016 0.000 1.094 425 F HN 0.898 nan 8.300 nan 0.000 0.594 426 G N 3.432 111.641 108.800 -0.985 0.000 2.205 426 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.269 426 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.269 426 G C 0.149 174.825 174.900 -0.374 0.000 0.977 426 G CA 0.486 45.143 45.100 -0.738 0.000 0.652 426 G HN 0.696 nan 8.290 nan 0.000 0.539 427 E N 1.095 121.129 120.200 -0.276 0.000 2.046 427 E HA 0.471 4.819 4.350 -0.002 0.000 0.279 427 E C 1.076 177.577 176.600 -0.165 0.000 0.989 427 E CA -0.075 56.234 56.400 -0.151 0.000 0.798 427 E CB 0.737 30.394 29.700 -0.073 0.000 1.086 427 E HN 0.376 nan 8.360 nan 0.000 0.399 428 G N 1.839 110.560 108.800 -0.132 0.000 2.554 428 G HA2 0.227 4.186 3.960 -0.002 0.000 0.238 428 G HA3 0.227 4.186 3.960 -0.002 0.000 0.238 428 G C -0.250 174.605 174.900 -0.075 0.000 1.259 428 G CA -0.263 44.774 45.100 -0.105 0.000 0.843 428 G HN 0.331 nan 8.290 nan 0.000 0.582 429 V N 4.322 124.194 119.914 -0.070 0.000 2.577 429 V HA 0.390 4.509 4.120 -0.002 0.000 0.303 429 V C -1.944 174.128 176.094 -0.038 0.000 1.042 429 V CA -1.419 60.850 62.300 -0.051 0.000 0.872 429 V CB 2.303 34.092 31.823 -0.056 0.000 0.998 429 V HN 0.742 nan 8.190 nan 0.000 0.423 430 P HA 0.290 nan 4.420 nan 0.000 0.275 430 P C -0.512 176.778 177.300 -0.016 0.000 1.228 430 P CA 0.097 63.186 63.100 -0.019 0.000 0.786 430 P CB 1.757 33.449 31.700 -0.014 0.000 0.927 431 V N 0.000 119.907 119.914 -0.011 0.000 2.409 431 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 431 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 431 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556