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 1p8q_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVEG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.631 176.600 0.052 0.000 0.988 6 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 6 K CB 0.000 32.525 32.500 0.042 0.000 1.064 7 P HA 0.520 nan 4.420 nan 0.000 0.293 7 P C -0.913 176.400 177.300 0.022 0.000 1.291 7 P CA -0.691 62.438 63.100 0.047 0.000 0.867 7 P CB 0.784 32.499 31.700 0.025 0.000 1.074 8 I N 2.025 122.560 120.570 -0.059 0.000 2.466 8 I HA 0.358 4.563 4.170 0.059 0.000 0.289 8 I C 0.035 176.082 176.117 -0.117 0.000 1.026 8 I CA -0.545 60.635 61.300 -0.201 0.000 1.078 8 I CB 1.619 39.345 38.000 -0.456 0.000 1.249 8 I HN 0.419 nan 8.210 nan 0.000 0.429 9 E N 6.044 126.196 120.200 -0.080 0.000 2.185 9 E HA 0.493 4.879 4.350 0.059 0.000 0.261 9 E C -1.329 175.261 176.600 -0.016 0.000 0.879 9 E CA -0.678 55.707 56.400 -0.024 0.000 0.756 9 E CB 1.548 31.254 29.700 0.010 0.000 1.152 9 E HN 0.351 nan 8.360 nan 0.000 0.416 10 I N 5.633 126.204 120.570 0.002 0.000 2.371 10 I HA 0.248 4.453 4.170 0.059 0.000 0.290 10 I C -0.429 175.712 176.117 0.040 0.000 1.028 10 I CA 0.013 61.323 61.300 0.017 0.000 1.345 10 I CB 1.018 39.027 38.000 0.014 0.000 1.407 10 I HN 0.506 nan 8.210 nan 0.000 0.501 11 I N 6.212 126.794 120.570 0.020 0.000 2.448 11 I HA 0.402 4.607 4.170 0.059 0.000 0.281 11 I C 0.597 176.738 176.117 0.040 0.000 1.027 11 I CA -0.513 60.788 61.300 0.003 0.000 1.111 11 I CB 1.484 39.430 38.000 -0.091 0.000 1.236 11 I HN 0.639 nan 8.210 nan 0.000 0.452 12 G N 4.532 113.367 108.800 0.058 0.000 2.364 12 G HA2 0.520 4.516 3.960 0.059 0.000 0.267 12 G HA3 0.520 4.516 3.960 0.059 0.000 0.267 12 G C -0.085 174.886 174.900 0.119 0.000 1.233 12 G CA -0.319 44.828 45.100 0.078 0.000 0.885 12 G HN 0.747 nan 8.290 nan 0.000 0.490 13 A N 5.011 127.948 122.820 0.194 0.000 2.786 13 A HA 0.640 4.995 4.320 0.059 0.000 0.346 13 A C -2.205 175.648 177.584 0.449 0.000 1.265 13 A CA -1.403 50.865 52.037 0.385 0.000 0.858 13 A CB 1.228 20.424 19.000 0.327 0.000 1.118 13 A HN 0.380 nan 8.150 nan 0.000 0.482 14 P HA 0.060 nan 4.420 nan 0.000 0.238 14 P C -0.795 176.793 177.300 0.479 0.000 1.649 14 P CA 0.786 64.118 63.100 0.388 0.000 0.960 14 P CB -0.758 31.116 31.700 0.290 0.000 1.911 15 F N 0.808 120.848 119.950 0.150 0.000 2.538 15 F HA 0.457 5.012 4.527 0.045 0.000 0.325 15 F C 1.064 176.862 175.800 -0.003 0.000 1.066 15 F CA -0.478 57.511 58.000 -0.018 0.000 0.946 15 F CB 1.823 40.619 39.000 -0.339 0.000 1.199 15 F HN -0.085 nan 8.300 nan 0.000 0.473 16 S N 0.890 116.089 115.700 -0.834 0.000 2.700 16 S HA 0.143 4.648 4.470 0.059 0.000 0.272 16 S C 0.712 174.924 174.600 -0.647 0.000 1.052 16 S CA -0.408 57.480 58.200 -0.519 0.000 1.317 16 S CB -0.086 62.963 63.200 -0.250 0.000 1.212 16 S HN 0.518 nan 8.310 nan 0.000 0.675 17 K N 2.451 122.146 120.400 -1.175 0.000 2.585 17 K HA 0.247 4.602 4.320 0.059 0.000 0.194 17 K C 1.724 178.156 176.600 -0.279 0.000 1.037 17 K CA 0.808 56.735 56.287 -0.600 0.000 0.964 17 K CB -0.883 31.360 32.500 -0.428 0.000 0.787 17 K HN 0.575 nan 8.250 nan 0.000 0.488 18 G N 0.202 108.858 108.800 -0.241 0.000 2.448 18 G HA2 -0.153 3.842 3.960 0.059 0.000 0.218 18 G HA3 -0.153 3.842 3.960 0.059 0.000 0.218 18 G C 0.138 174.925 174.900 -0.187 0.000 1.135 18 G CA 0.456 45.552 45.100 -0.007 0.000 0.784 18 G HN 0.440 nan 8.290 nan 0.000 0.543 19 Q N -1.761 117.860 119.800 -0.298 0.000 2.482 19 Q HA 0.435 4.810 4.340 0.059 0.000 0.286 19 Q C -2.379 173.477 176.000 -0.241 0.000 1.007 19 Q CA -1.676 53.870 55.803 -0.428 0.000 0.801 19 Q CB 1.588 29.812 28.738 -0.857 0.000 1.455 19 Q HN -0.080 nan 8.270 nan 0.000 0.398 20 P HA -0.210 nan 4.420 nan 0.000 0.216 20 P C -0.454 176.794 177.300 -0.086 0.000 1.150 20 P CA 1.099 64.134 63.100 -0.109 0.000 0.837 20 P CB 0.269 31.922 31.700 -0.078 0.000 0.786 21 R N 0.760 121.212 120.500 -0.080 0.000 2.449 21 R HA 0.365 4.740 4.340 0.059 0.000 0.296 21 R C 0.957 177.226 176.300 -0.052 0.000 1.047 21 R CA -0.014 56.059 56.100 -0.046 0.000 1.018 21 R CB 0.266 30.555 30.300 -0.019 0.000 0.962 21 R HN 0.130 nan 8.270 nan 0.000 0.428 22 G N 0.201 108.977 108.800 -0.040 0.000 2.425 22 G HA2 0.473 4.468 3.960 0.059 0.000 0.302 22 G HA3 0.473 4.468 3.960 0.059 0.000 0.302 22 G C 0.649 175.538 174.900 -0.020 0.000 1.159 22 G CA 0.232 45.308 45.100 -0.040 0.000 0.865 22 G HN 0.675 nan 8.290 nan 0.000 0.515 23 G N -0.947 107.843 108.800 -0.016 0.000 2.796 23 G HA2 -0.198 3.797 3.960 0.059 0.000 0.198 23 G HA3 -0.198 3.797 3.960 0.059 0.000 0.198 23 G C 1.487 176.394 174.900 0.012 0.000 1.062 23 G CA 0.827 45.928 45.100 0.002 0.000 0.752 23 G HN 1.512 nan 8.290 nan 0.000 0.487 24 V N 2.024 121.943 119.914 0.009 0.000 2.439 24 V HA -0.192 3.963 4.120 0.059 0.000 0.253 24 V C 2.768 178.887 176.094 0.042 0.000 1.074 24 V CA 2.785 65.101 62.300 0.027 0.000 1.076 24 V CB -0.854 30.986 31.823 0.029 0.000 0.664 24 V HN 0.733 nan 8.190 nan 0.000 0.461 25 E N 2.047 122.266 120.200 0.033 0.000 2.204 25 E HA -0.273 4.112 4.350 0.059 0.000 0.195 25 E C 1.826 178.472 176.600 0.076 0.000 0.990 25 E CA 1.552 57.997 56.400 0.075 0.000 0.821 25 E CB -0.531 29.210 29.700 0.069 0.000 0.750 25 E HN 0.671 nan 8.360 nan 0.000 0.477 26 K N 0.863 121.293 120.400 0.051 0.000 2.555 26 K HA 0.047 4.402 4.320 0.059 0.000 0.193 26 K C 1.893 178.520 176.600 0.045 0.000 1.032 26 K CA 0.438 56.751 56.287 0.044 0.000 1.004 26 K CB -0.163 32.356 32.500 0.031 0.000 0.804 26 K HN 0.285 nan 8.250 nan 0.000 0.496 27 G N 2.982 111.813 108.800 0.052 0.000 2.701 27 G HA2 -0.235 3.761 3.960 0.059 0.000 0.215 27 G HA3 -0.235 3.761 3.960 0.059 0.000 0.215 27 G C -1.050 173.878 174.900 0.046 0.000 1.297 27 G CA 0.646 45.775 45.100 0.048 0.000 0.807 27 G HN 0.183 nan 8.290 nan 0.000 0.608 28 P HA -0.100 nan 4.420 nan 0.000 0.218 28 P C 1.962 179.286 177.300 0.039 0.000 1.146 28 P CA 1.906 65.037 63.100 0.051 0.000 0.820 28 P CB -0.117 31.625 31.700 0.071 0.000 0.778 29 A N -0.123 122.720 122.820 0.040 0.000 1.855 29 A HA -0.049 4.306 4.320 0.059 0.000 0.215 29 A C 2.319 179.917 177.584 0.023 0.000 1.191 29 A CA 1.916 53.971 52.037 0.030 0.000 0.613 29 A CB -1.573 17.446 19.000 0.031 0.000 0.829 29 A HN 0.187 nan 8.150 nan 0.000 0.442 30 A N 0.076 122.910 122.820 0.024 0.000 1.851 30 A HA -0.131 4.224 4.320 0.059 0.000 0.216 30 A C 2.179 179.772 177.584 0.016 0.000 1.195 30 A CA 1.684 53.732 52.037 0.019 0.000 0.622 30 A CB -0.902 18.110 19.000 0.021 0.000 0.831 30 A HN 0.491 nan 8.150 nan 0.000 0.444 31 L N -1.080 120.152 121.223 0.016 0.000 2.021 31 L HA -0.285 4.090 4.340 0.059 0.000 0.215 31 L C 2.924 179.800 176.870 0.010 0.000 1.074 31 L CA 1.922 56.768 54.840 0.010 0.000 0.760 31 L CB -0.617 41.447 42.059 0.009 0.000 0.889 31 L HN 0.388 nan 8.230 nan 0.000 0.433 32 R N -0.040 120.468 120.500 0.013 0.000 2.075 32 R HA -0.175 4.200 4.340 0.059 0.000 0.232 32 R C 2.352 178.658 176.300 0.009 0.000 1.126 32 R CA 1.178 57.284 56.100 0.011 0.000 0.963 32 R CB -0.276 30.032 30.300 0.014 0.000 0.858 32 R HN 0.099 nan 8.270 nan 0.000 0.435 33 K N 1.134 121.541 120.400 0.010 0.000 2.103 33 K HA -0.081 4.275 4.320 0.059 0.000 0.207 33 K C 1.656 178.260 176.600 0.008 0.000 1.048 33 K CA 1.619 57.911 56.287 0.009 0.000 0.930 33 K CB -0.298 32.209 32.500 0.010 0.000 0.716 33 K HN 0.172 nan 8.250 nan 0.000 0.444 34 A N -0.557 122.268 122.820 0.008 0.000 2.209 34 A HA 0.215 4.570 4.320 0.059 0.000 0.212 34 A C 1.144 178.732 177.584 0.006 0.000 1.158 34 A CA 0.903 52.945 52.037 0.007 0.000 0.742 34 A CB -0.694 18.311 19.000 0.008 0.000 0.790 34 A HN 0.503 nan 8.150 nan 0.000 0.472 35 G N -1.195 107.608 108.800 0.005 0.000 2.248 35 G HA2 -0.188 3.807 3.960 0.059 0.000 0.252 35 G HA3 -0.188 3.807 3.960 0.059 0.000 0.252 35 G C 0.513 175.414 174.900 0.003 0.000 1.085 35 G CA 0.379 45.481 45.100 0.004 0.000 0.845 35 G HN 0.843 nan 8.290 nan 0.000 0.494 36 L N 0.081 121.306 121.223 0.003 0.000 2.046 36 L HA 0.027 4.402 4.340 0.059 0.000 0.208 36 L C 2.750 179.621 176.870 0.000 0.000 1.077 36 L CA 2.804 57.645 54.840 0.002 0.000 0.747 36 L CB -0.657 41.404 42.059 0.004 0.000 0.896 36 L HN 0.364 nan 8.230 nan 0.000 0.432 37 V N -0.298 119.615 119.914 -0.001 0.000 2.261 37 V HA -0.258 3.897 4.120 0.059 0.000 0.246 37 V C 2.565 178.654 176.094 -0.008 0.000 1.047 37 V CA 1.818 64.113 62.300 -0.008 0.000 1.015 37 V CB -0.802 31.017 31.823 -0.006 0.000 0.642 37 V HN 0.387 nan 8.190 nan 0.000 0.446 38 E N 0.524 120.722 120.200 -0.003 0.000 2.070 38 E HA -0.222 4.163 4.350 0.059 0.000 0.197 38 E C 2.187 178.787 176.600 0.000 0.000 1.004 38 E CA 1.466 57.865 56.400 -0.001 0.000 0.805 38 E CB -0.353 29.348 29.700 0.001 0.000 0.744 38 E HN 0.580 nan 8.360 nan 0.000 0.451 39 K N 0.116 120.517 120.400 0.001 0.000 2.025 39 K HA -0.056 4.299 4.320 0.059 0.000 0.207 39 K C 2.222 178.825 176.600 0.004 0.000 1.049 39 K CA 0.913 57.203 56.287 0.004 0.000 0.933 39 K CB -0.247 32.255 32.500 0.004 0.000 0.714 39 K HN 0.065 nan 8.250 nan 0.000 0.438 40 L N 1.405 122.627 121.223 -0.002 0.000 2.042 40 L HA -0.248 4.127 4.340 0.059 0.000 0.210 40 L C 2.271 179.132 176.870 -0.014 0.000 1.076 40 L CA 1.485 56.317 54.840 -0.014 0.000 0.749 40 L CB -0.276 41.755 42.059 -0.048 0.000 0.893 40 L HN 0.169 nan 8.230 nan 0.000 0.432 41 K N -0.113 120.280 120.400 -0.012 0.000 2.103 41 K HA -0.215 4.140 4.320 0.059 0.000 0.207 41 K C 1.694 178.301 176.600 0.012 0.000 1.048 41 K CA 1.395 57.681 56.287 -0.003 0.000 0.930 41 K CB -0.129 32.368 32.500 -0.005 0.000 0.716 41 K HN 0.401 nan 8.250 nan 0.000 0.444 42 E N 0.717 120.925 120.200 0.013 0.000 2.515 42 E HA -0.075 4.310 4.350 0.059 0.000 0.201 42 E C 0.733 177.351 176.600 0.030 0.000 1.071 42 E CA 0.579 56.991 56.400 0.020 0.000 0.880 42 E CB -0.010 29.700 29.700 0.017 0.000 0.828 42 E HN 0.390 nan 8.360 nan 0.000 0.540 43 T N -1.559 113.022 114.554 0.044 0.000 2.880 43 T HA 0.097 4.482 4.350 0.059 0.000 0.279 43 T C 0.848 175.603 174.700 0.092 0.000 0.990 43 T CA -0.835 61.311 62.100 0.077 0.000 0.938 43 T CB 1.222 70.167 68.868 0.127 0.000 1.206 43 T HN 0.113 nan 8.240 nan 0.000 0.573 44 E N -0.280 119.987 120.200 0.111 0.000 2.335 44 E HA 0.107 4.492 4.350 0.059 0.000 0.191 44 E C -1.062 175.471 176.600 -0.112 0.000 1.150 44 E CA -0.375 56.021 56.400 -0.006 0.000 1.001 44 E CB -0.513 29.151 29.700 -0.059 0.000 1.127 44 E HN 0.607 nan 8.360 nan 0.000 0.462 45 Y N 0.137 120.406 120.300 -0.052 0.000 2.536 45 Y HA 0.316 4.902 4.550 0.060 0.000 0.347 45 Y C 0.229 176.069 175.900 -0.100 0.000 1.000 45 Y CA -1.410 56.634 58.100 -0.094 0.000 1.051 45 Y CB 1.467 39.809 38.460 -0.197 0.000 1.259 45 Y HN -0.022 nan 8.280 nan 0.000 0.468 46 N N 1.503 120.247 118.700 0.073 0.000 2.422 46 N HA 0.287 5.062 4.740 0.059 0.000 0.264 46 N C -1.306 174.197 175.510 -0.011 0.000 1.063 46 N CA -0.065 52.994 53.050 0.015 0.000 0.959 46 N CB 1.479 39.967 38.487 0.003 0.000 1.087 46 N HN 0.258 nan 8.380 nan 0.000 0.483 47 V N 3.232 123.129 119.914 -0.028 0.000 2.370 47 V HA 0.403 4.558 4.120 0.059 0.000 0.279 47 V C 0.589 176.663 176.094 -0.033 0.000 1.029 47 V CA -0.695 61.573 62.300 -0.054 0.000 0.870 47 V CB 1.414 33.202 31.823 -0.058 0.000 0.984 47 V HN 0.456 nan 8.190 nan 0.000 0.451 48 R N 2.716 123.197 120.500 -0.031 0.000 2.439 48 R HA 0.325 4.700 4.340 0.059 0.000 0.310 48 R C -1.399 174.904 176.300 0.006 0.000 0.955 48 R CA -0.573 55.522 56.100 -0.009 0.000 0.853 48 R CB 1.588 31.890 30.300 0.003 0.000 1.171 48 R HN 0.767 nan 8.270 nan 0.000 0.449 49 D N 2.480 122.884 120.400 0.007 0.000 2.380 49 D HA 0.020 4.695 4.640 0.059 0.000 0.230 49 D C 0.755 177.083 176.300 0.047 0.000 1.154 49 D CA 0.007 54.023 54.000 0.025 0.000 0.859 49 D CB 0.723 41.528 40.800 0.008 0.000 1.045 49 D HN 0.604 nan 8.370 nan 0.000 0.495 50 H N 3.738 122.795 119.070 -0.022 0.000 2.547 50 H HA 0.083 4.676 4.556 0.060 0.000 0.272 50 H C 0.878 176.188 175.328 -0.030 0.000 0.989 50 H CA 1.385 57.418 56.048 -0.025 0.000 1.214 50 H CB 0.405 30.154 29.762 -0.022 0.000 1.389 50 H HN 0.687 nan 8.280 nan 0.000 0.577 51 G N 0.637 109.502 108.800 0.109 0.000 2.548 51 G HA2 -0.212 3.783 3.960 0.059 0.000 0.208 51 G HA3 -0.212 3.783 3.960 0.059 0.000 0.208 51 G C -1.464 173.488 174.900 0.086 0.000 1.308 51 G CA -0.162 44.972 45.100 0.057 0.000 0.924 51 G HN 0.373 nan 8.290 nan 0.000 0.540 52 D N 0.852 121.271 120.400 0.031 0.000 2.381 52 D HA 0.557 5.232 4.640 0.059 0.000 0.235 52 D C 0.979 177.224 176.300 -0.091 0.000 1.068 52 D CA -0.390 53.609 54.000 -0.002 0.000 0.832 52 D CB 1.079 41.880 40.800 0.002 0.000 1.101 52 D HN 0.575 nan 8.370 nan 0.000 0.515 53 L N 1.407 122.519 121.223 -0.185 0.000 2.514 53 L HA 0.220 4.595 4.340 0.059 0.000 0.280 53 L C 0.632 177.115 176.870 -0.645 0.000 1.223 53 L CA -0.133 54.437 54.840 -0.450 0.000 0.864 53 L CB 0.238 41.867 42.059 -0.716 0.000 1.118 53 L HN 0.372 nan 8.230 nan 0.000 0.494 54 A N 4.389 126.898 122.820 -0.519 0.000 2.273 54 A HA 0.607 4.962 4.320 0.059 0.000 0.320 54 A C -0.735 176.611 177.584 -0.397 0.000 1.358 54 A CA -0.457 51.372 52.037 -0.347 0.000 0.910 54 A CB -0.056 18.849 19.000 -0.158 0.000 1.159 54 A HN 0.440 nan 8.150 nan 0.000 0.526 55 F N 2.306 122.270 119.950 0.024 0.000 2.410 55 F HA 0.390 4.959 4.527 0.071 0.000 0.348 55 F C 0.815 176.629 175.800 0.023 0.000 1.106 55 F CA -0.617 57.383 58.000 0.000 0.000 1.163 55 F CB 1.471 40.484 39.000 0.021 0.000 1.129 55 F HN 0.454 nan 8.300 nan 0.000 0.516 56 V N 0.274 120.291 119.914 0.172 0.000 2.488 56 V HA 0.275 4.430 4.120 0.059 0.000 0.277 56 V C -0.063 176.106 176.094 0.125 0.000 1.046 56 V CA -0.707 61.656 62.300 0.105 0.000 0.986 56 V CB 1.063 32.915 31.823 0.048 0.000 0.989 56 V HN 0.653 nan 8.190 nan 0.000 0.475 57 D N 3.892 124.362 120.400 0.116 0.000 2.339 57 D HA 0.240 4.915 4.640 0.059 0.000 0.241 57 D C -0.101 176.248 176.300 0.081 0.000 1.183 57 D CA -0.115 53.955 54.000 0.117 0.000 0.859 57 D CB 1.821 42.688 40.800 0.111 0.000 1.067 57 D HN 0.562 nan 8.370 nan 0.000 0.484 58 V N 7.416 127.377 119.914 0.078 0.000 2.434 58 V HA 0.025 4.180 4.120 0.059 0.000 0.281 58 V C -1.533 174.596 176.094 0.060 0.000 1.005 58 V CA -0.811 61.525 62.300 0.060 0.000 1.089 58 V CB 0.166 32.025 31.823 0.059 0.000 0.978 58 V HN 0.450 nan 8.190 nan 0.000 0.474 59 P HA 0.086 nan 4.420 nan 0.000 0.271 59 P C 0.178 177.506 177.300 0.047 0.000 1.216 59 P CA -0.115 63.012 63.100 0.045 0.000 0.776 59 P CB 0.286 32.008 31.700 0.038 0.000 0.881 60 N N 0.712 119.440 118.700 0.047 0.000 2.727 60 N HA -0.210 4.565 4.740 0.059 0.000 0.251 60 N C -0.754 174.793 175.510 0.060 0.000 1.040 60 N CA 0.577 53.656 53.050 0.049 0.000 0.712 60 N CB -1.594 36.919 38.487 0.044 0.000 0.912 60 N HN 0.437 nan 8.380 nan 0.000 0.545 61 D N 0.209 120.649 120.400 0.067 0.000 2.435 61 D HA 0.211 4.886 4.640 0.059 0.000 0.230 61 D C -0.571 175.784 176.300 0.091 0.000 1.215 61 D CA 0.043 54.093 54.000 0.084 0.000 0.947 61 D CB 0.124 40.979 40.800 0.091 0.000 1.048 61 D HN 0.278 nan 8.370 nan 0.000 0.512 62 S N 3.743 119.501 115.700 0.097 0.000 2.565 62 S HA 0.284 4.789 4.470 0.059 0.000 0.276 62 S C -2.234 172.447 174.600 0.135 0.000 1.326 62 S CA -1.091 57.169 58.200 0.100 0.000 1.045 62 S CB 1.022 64.277 63.200 0.092 0.000 0.918 62 S HN 0.406 nan 8.310 nan 0.000 0.505 63 P HA 0.053 nan 4.420 nan 0.000 0.264 63 P C -0.610 176.795 177.300 0.175 0.000 1.229 63 P CA -0.113 63.069 63.100 0.136 0.000 0.780 63 P CB -0.147 31.601 31.700 0.080 0.000 0.808 64 F N 5.515 125.516 119.950 0.084 0.000 2.613 64 F HA 0.044 4.597 4.527 0.044 0.000 0.341 64 F C 1.235 177.076 175.800 0.068 0.000 1.288 64 F CA 0.582 58.633 58.000 0.084 0.000 1.103 64 F CB -0.786 38.283 39.000 0.115 0.000 1.423 64 F HN 0.519 nan 8.300 nan 0.000 0.651 65 Q N 2.120 121.777 119.800 -0.239 0.000 1.509 65 Q HA -0.363 4.012 4.340 0.059 0.000 0.310 65 Q C 1.227 177.184 176.000 -0.072 0.000 0.846 65 Q CA 1.896 57.558 55.803 -0.235 0.000 0.908 65 Q CB -1.456 27.045 28.738 -0.394 0.000 3.004 65 Q HN 0.632 nan 8.270 nan 0.000 0.574 66 I N 0.602 121.146 120.570 -0.042 0.000 2.494 66 I HA -0.005 4.200 4.170 0.059 0.000 0.250 66 I C 0.746 176.900 176.117 0.061 0.000 1.112 66 I CA 0.271 61.577 61.300 0.009 0.000 1.438 66 I CB 0.388 38.389 38.000 0.002 0.000 1.111 66 I HN 0.175 nan 8.210 nan 0.000 0.431 67 V N 4.118 124.101 119.914 0.116 0.000 2.555 67 V HA -0.156 3.999 4.120 0.059 0.000 0.299 67 V C 0.338 176.535 176.094 0.171 0.000 1.012 67 V CA 0.864 63.268 62.300 0.173 0.000 1.180 67 V CB -0.877 31.126 31.823 0.300 0.000 0.887 67 V HN 0.269 nan 8.190 nan 0.000 0.476 68 K N 4.689 125.165 120.400 0.126 0.000 2.098 68 K HA 0.397 4.753 4.320 0.059 0.000 0.258 68 K C 0.647 177.328 176.600 0.135 0.000 0.973 68 K CA -0.818 55.535 56.287 0.110 0.000 0.898 68 K CB 0.628 33.162 32.500 0.057 0.000 1.057 68 K HN 0.664 nan 8.250 nan 0.000 0.447 69 N N 0.881 119.659 118.700 0.131 0.000 2.710 69 N HA -0.148 4.628 4.740 0.059 0.000 0.249 69 N C -1.750 173.888 175.510 0.213 0.000 1.059 69 N CA 0.557 53.695 53.050 0.146 0.000 0.720 69 N CB -1.053 37.500 38.487 0.111 0.000 0.983 69 N HN 0.583 nan 8.380 nan 0.000 0.544 70 P HA -0.203 nan 4.420 nan 0.000 0.216 70 P C 1.285 178.761 177.300 0.293 0.000 1.153 70 P CA 1.442 64.784 63.100 0.404 0.000 0.858 70 P CB 0.082 32.000 31.700 0.363 0.000 0.789 71 R N -0.103 120.497 120.500 0.168 0.000 2.075 71 R HA 0.000 4.376 4.340 0.059 0.000 0.232 71 R C 2.734 179.042 176.300 0.013 0.000 1.126 71 R CA 1.531 57.673 56.100 0.070 0.000 0.963 71 R CB -0.861 29.485 30.300 0.077 0.000 0.858 71 R HN 0.210 nan 8.270 nan 0.000 0.435 72 S N 0.530 116.277 115.700 0.078 0.000 2.383 72 S HA -0.071 4.434 4.470 0.059 0.000 0.227 72 S C 2.077 176.688 174.600 0.018 0.000 1.026 72 S CA 1.066 59.324 58.200 0.097 0.000 0.981 72 S CB -0.038 63.290 63.200 0.212 0.000 0.818 72 S HN 0.063 nan 8.310 nan 0.000 0.472 73 V N 1.414 121.385 119.914 0.095 0.000 2.667 73 V HA -0.023 4.132 4.120 0.059 0.000 0.252 73 V C 2.444 178.306 176.094 -0.387 0.000 1.065 73 V CA 1.668 63.968 62.300 0.000 0.000 1.083 73 V CB -1.085 30.928 31.823 0.316 0.000 0.692 73 V HN 0.583 nan 8.190 nan 0.000 0.468 74 G N -0.363 108.074 108.800 -0.605 0.000 2.464 74 G HA2 -0.187 3.808 3.960 0.059 0.000 0.217 74 G HA3 -0.187 3.808 3.960 0.059 0.000 0.217 74 G C 1.578 176.287 174.900 -0.318 0.000 1.138 74 G CA 0.658 45.236 45.100 -0.871 0.000 0.793 74 G HN 0.436 nan 8.290 nan 0.000 0.539 75 K N 1.162 121.384 120.400 -0.296 0.000 2.186 75 K HA 0.337 4.693 4.320 0.059 0.000 0.202 75 K C 2.558 178.965 176.600 -0.321 0.000 1.052 75 K CA 1.166 57.294 56.287 -0.266 0.000 0.965 75 K CB -0.481 31.933 32.500 -0.144 0.000 0.746 75 K HN 0.097 nan 8.250 nan 0.000 0.457 76 A N 1.162 123.688 122.820 -0.491 0.000 1.877 76 A HA -0.150 4.205 4.320 0.059 0.000 0.216 76 A C 1.967 179.249 177.584 -0.503 0.000 1.186 76 A CA 1.762 53.320 52.037 -0.799 0.000 0.620 76 A CB -0.669 17.119 19.000 -2.020 0.000 0.822 76 A HN 0.378 nan 8.150 nan 0.000 0.443 77 N N -0.538 117.914 118.700 -0.413 0.000 2.216 77 N HA -0.146 4.629 4.740 0.059 0.000 0.183 77 N C 1.798 177.051 175.510 -0.427 0.000 1.017 77 N CA 1.413 54.374 53.050 -0.148 0.000 0.861 77 N CB -0.281 38.329 38.487 0.206 0.000 0.986 77 N HN 0.783 nan 8.380 nan 0.000 0.428 78 E N 1.271 120.918 120.200 -0.922 0.000 2.058 78 E HA -0.250 4.135 4.350 0.059 0.000 0.194 78 E C 1.956 178.048 176.600 -0.846 0.000 0.997 78 E CA 1.211 56.521 56.400 -1.818 0.000 0.801 78 E CB -0.054 28.660 29.700 -1.643 0.000 0.746 78 E HN 0.345 nan 8.360 nan 0.000 0.450 79 Q N 0.128 119.651 119.800 -0.461 0.000 2.084 79 Q HA -0.201 4.174 4.340 0.059 0.000 0.202 79 Q C 2.332 178.246 176.000 -0.143 0.000 0.978 79 Q CA 1.513 57.182 55.803 -0.224 0.000 0.844 79 Q CB -0.154 28.539 28.738 -0.075 0.000 0.898 79 Q HN 0.391 nan 8.270 nan 0.000 0.426 80 L N 0.833 122.005 121.223 -0.085 0.000 1.976 80 L HA -0.055 4.320 4.340 0.059 0.000 0.209 80 L C 2.347 179.187 176.870 -0.049 0.000 1.071 80 L CA 2.418 57.247 54.840 -0.018 0.000 0.746 80 L CB -1.239 40.854 42.059 0.056 0.000 0.890 80 L HN 0.243 nan 8.230 nan 0.000 0.432 81 A N -0.258 122.525 122.820 -0.062 0.000 1.971 81 A HA -0.282 4.074 4.320 0.059 0.000 0.222 81 A C 2.439 180.009 177.584 -0.023 0.000 1.182 81 A CA 2.531 54.576 52.037 0.012 0.000 0.649 81 A CB -1.373 17.677 19.000 0.083 0.000 0.818 81 A HN 0.710 nan 8.150 nan 0.000 0.458 82 A N -0.827 121.931 122.820 -0.103 0.000 1.873 82 A HA 0.031 4.387 4.320 0.059 0.000 0.215 82 A C 2.223 179.777 177.584 -0.050 0.000 1.186 82 A CA 1.779 53.769 52.037 -0.077 0.000 0.616 82 A CB -0.938 17.991 19.000 -0.117 0.000 0.823 82 A HN 0.497 nan 8.150 nan 0.000 0.442 83 V N -0.322 119.546 119.914 -0.076 0.000 2.427 83 V HA -0.197 3.958 4.120 0.059 0.000 0.248 83 V C 2.524 178.559 176.094 -0.098 0.000 1.051 83 V CA 1.836 64.069 62.300 -0.111 0.000 1.048 83 V CB -0.765 30.922 31.823 -0.226 0.000 0.666 83 V HN 0.351 nan 8.190 nan 0.000 0.456 84 V N 0.402 120.284 119.914 -0.053 0.000 2.358 84 V HA -0.204 3.952 4.120 0.059 0.000 0.246 84 V C 2.739 178.853 176.094 0.034 0.000 1.047 84 V CA 1.896 64.192 62.300 -0.007 0.000 1.035 84 V CB -1.069 30.779 31.823 0.043 0.000 0.658 84 V HN 0.543 nan 8.190 nan 0.000 0.452 85 A N -0.031 122.818 122.820 0.048 0.000 1.902 85 A HA -0.268 4.088 4.320 0.059 0.000 0.217 85 A C 2.159 179.773 177.584 0.050 0.000 1.181 85 A CA 2.155 54.234 52.037 0.070 0.000 0.623 85 A CB -0.488 18.547 19.000 0.060 0.000 0.818 85 A HN 0.574 nan 8.150 nan 0.000 0.443 86 E N 0.174 120.390 120.200 0.026 0.000 2.012 86 E HA -0.187 4.198 4.350 0.059 0.000 0.197 86 E C 2.242 178.863 176.600 0.035 0.000 1.007 86 E CA 2.791 59.206 56.400 0.026 0.000 0.816 86 E CB -0.740 28.973 29.700 0.020 0.000 0.762 86 E HN 0.636 nan 8.360 nan 0.000 0.451 87 T N -1.307 113.262 114.554 0.026 0.000 2.788 87 T HA -0.171 4.214 4.350 0.059 0.000 0.268 87 T C 1.846 176.573 174.700 0.046 0.000 1.044 87 T CA 1.270 63.390 62.100 0.034 0.000 1.139 87 T CB -0.313 68.564 68.868 0.015 0.000 0.867 87 T HN 0.067 nan 8.240 nan 0.000 0.454 88 Q N 0.974 120.809 119.800 0.057 0.000 2.170 88 Q HA -0.066 4.309 4.340 0.059 0.000 0.203 88 Q C 2.334 178.415 176.000 0.135 0.000 0.976 88 Q CA 1.376 57.246 55.803 0.111 0.000 0.858 88 Q CB -0.346 28.492 28.738 0.166 0.000 0.907 88 Q HN 0.674 nan 8.270 nan 0.000 0.433 89 K N 0.701 121.151 120.400 0.083 0.000 2.057 89 K HA -0.100 4.255 4.320 0.059 0.000 0.206 89 K C 1.175 177.806 176.600 0.050 0.000 1.050 89 K CA 1.006 57.324 56.287 0.051 0.000 0.935 89 K CB 0.088 32.607 32.500 0.032 0.000 0.715 89 K HN 0.143 nan 8.250 nan 0.000 0.439 90 N N 0.216 118.945 118.700 0.050 0.000 2.609 90 N HA -0.050 4.725 4.740 0.059 0.000 0.190 90 N C 0.847 176.388 175.510 0.052 0.000 1.157 90 N CA 1.166 54.242 53.050 0.043 0.000 0.918 90 N CB 0.348 38.857 38.487 0.037 0.000 0.978 90 N HN 0.528 nan 8.380 nan 0.000 0.448 91 G N 0.488 109.334 108.800 0.076 0.000 2.143 91 G HA2 -0.283 3.712 3.960 0.059 0.000 0.249 91 G HA3 -0.283 3.712 3.960 0.059 0.000 0.249 91 G C 0.299 175.245 174.900 0.076 0.000 0.981 91 G CA 0.700 45.855 45.100 0.091 0.000 0.665 91 G HN 0.550 nan 8.290 nan 0.000 0.528 92 T N -1.053 113.537 114.554 0.060 0.000 2.928 92 T HA 0.728 5.113 4.350 0.059 0.000 0.284 92 T C 0.561 175.275 174.700 0.023 0.000 1.008 92 T CA -0.899 61.224 62.100 0.039 0.000 1.057 92 T CB 1.869 70.751 68.868 0.023 0.000 1.018 92 T HN 0.470 nan 8.240 nan 0.000 0.493 93 I N 3.224 123.799 120.570 0.010 0.000 2.441 93 I HA 0.251 4.456 4.170 0.059 0.000 0.287 93 I C 0.899 177.000 176.117 -0.026 0.000 1.049 93 I CA -0.551 60.745 61.300 -0.006 0.000 1.381 93 I CB 1.228 39.253 38.000 0.042 0.000 1.409 93 I HN 0.853 nan 8.210 nan 0.000 0.523 94 S N 5.634 121.314 115.700 -0.034 0.000 2.541 94 S HA 0.642 5.147 4.470 0.059 0.000 0.283 94 S C -0.518 174.104 174.600 0.036 0.000 1.196 94 S CA -0.742 57.451 58.200 -0.013 0.000 1.062 94 S CB 1.892 65.078 63.200 -0.024 0.000 1.009 94 S HN 0.335 nan 8.310 nan 0.000 0.502 95 V N 3.272 123.211 119.914 0.042 0.000 2.385 95 V HA 0.278 4.433 4.120 0.059 0.000 0.277 95 V C -0.460 175.664 176.094 0.050 0.000 1.012 95 V CA -0.742 61.601 62.300 0.072 0.000 0.832 95 V CB 1.226 33.120 31.823 0.119 0.000 1.028 95 V HN 0.852 nan 8.190 nan 0.000 0.436 96 V N 6.261 126.210 119.914 0.058 0.000 2.455 96 V HA 0.333 4.488 4.120 0.059 0.000 0.273 96 V C 0.220 176.346 176.094 0.055 0.000 1.045 96 V CA -0.234 62.105 62.300 0.066 0.000 0.976 96 V CB 1.295 33.179 31.823 0.101 0.000 0.993 96 V HN 0.595 nan 8.190 nan 0.000 0.475 97 L N 4.850 126.109 121.223 0.059 0.000 2.276 97 L HA 0.537 4.912 4.340 0.059 0.000 0.286 97 L C 1.024 177.941 176.870 0.078 0.000 1.061 97 L CA -0.258 54.613 54.840 0.051 0.000 0.807 97 L CB 0.971 43.059 42.059 0.048 0.000 1.177 97 L HN 0.743 nan 8.230 nan 0.000 0.429 98 G N 2.021 110.857 108.800 0.059 0.000 2.406 98 G HA2 0.380 4.375 3.960 0.059 0.000 0.251 98 G HA3 0.380 4.375 3.960 0.059 0.000 0.251 98 G C 0.669 175.628 174.900 0.098 0.000 1.271 98 G CA 0.059 45.209 45.100 0.083 0.000 0.859 98 G HN 0.788 nan 8.290 nan 0.000 0.540 99 G N 2.031 110.915 108.800 0.139 0.000 2.378 99 G HA2 0.197 4.192 3.960 0.059 0.000 0.334 99 G HA3 0.197 4.192 3.960 0.059 0.000 0.334 99 G C 0.494 175.470 174.900 0.126 0.000 1.339 99 G CA 0.448 45.625 45.100 0.129 0.000 1.158 99 G HN 0.976 nan 8.290 nan 0.000 0.636 100 D N -2.974 117.508 120.400 0.138 0.000 2.325 100 D HA -0.041 4.634 4.640 0.059 0.000 0.237 100 D C 1.048 177.504 176.300 0.260 0.000 1.328 100 D CA 0.352 54.469 54.000 0.195 0.000 0.918 100 D CB 0.147 41.073 40.800 0.209 0.000 1.156 100 D HN 0.526 nan 8.370 nan 0.000 0.485 101 H N -1.751 117.438 119.070 0.198 0.000 2.555 101 H HA -0.021 4.581 4.556 0.077 0.000 0.269 101 H C 1.578 177.053 175.328 0.245 0.000 0.988 101 H CA 0.408 56.566 56.048 0.184 0.000 1.178 101 H CB 0.345 30.206 29.762 0.164 0.000 1.373 101 H HN 0.474 nan 8.280 nan 0.000 0.588 102 S N -0.174 115.752 115.700 0.377 0.000 2.474 102 S HA -0.118 4.387 4.470 0.059 0.000 0.235 102 S C 1.836 176.592 174.600 0.259 0.000 0.997 102 S CA 0.415 58.790 58.200 0.291 0.000 0.949 102 S CB -0.097 63.273 63.200 0.283 0.000 0.766 102 S HN 0.291 nan 8.310 nan 0.000 0.517 103 M N 1.684 121.442 119.600 0.264 0.000 2.632 103 M HA 0.234 4.749 4.480 0.059 0.000 0.256 103 M C 2.223 178.664 176.300 0.235 0.000 1.080 103 M CA 0.477 55.889 55.300 0.187 0.000 1.084 103 M CB -1.871 30.831 32.600 0.171 0.000 1.439 103 M HN 0.573 nan 8.290 nan 0.000 0.509 104 A N 0.273 123.281 122.820 0.313 0.000 2.015 104 A HA -0.075 4.280 4.320 0.059 0.000 0.219 104 A C 2.235 180.007 177.584 0.314 0.000 1.163 104 A CA 0.917 53.166 52.037 0.353 0.000 0.646 104 A CB -0.594 18.664 19.000 0.430 0.000 0.806 104 A HN 0.458 nan 8.150 nan 0.000 0.448 105 I N -0.351 120.385 120.570 0.277 0.000 2.179 105 I HA -0.208 3.998 4.170 0.059 0.000 0.242 105 I C 2.715 179.023 176.117 0.318 0.000 1.088 105 I CA 1.201 62.657 61.300 0.259 0.000 1.357 105 I CB -0.739 37.396 38.000 0.226 0.000 1.051 105 I HN 0.387 nan 8.210 nan 0.000 0.409 106 G N -0.179 108.818 108.800 0.328 0.000 2.484 106 G HA2 -0.304 3.691 3.960 0.059 0.000 0.215 106 G HA3 -0.304 3.691 3.960 0.059 0.000 0.215 106 G C 1.743 176.779 174.900 0.227 0.000 1.219 106 G CA 1.030 46.321 45.100 0.318 0.000 0.791 106 G HN 0.377 nan 8.290 nan 0.000 0.550 107 S N 0.497 116.315 115.700 0.197 0.000 2.369 107 S HA -0.177 4.329 4.470 0.059 0.000 0.225 107 S C 2.451 177.114 174.600 0.105 0.000 1.043 107 S CA 1.704 60.013 58.200 0.182 0.000 1.074 107 S CB -0.420 62.936 63.200 0.261 0.000 0.962 107 S HN 0.341 nan 8.310 nan 0.000 0.433 108 I N 0.911 121.513 120.570 0.053 0.000 2.264 108 I HA -0.150 4.056 4.170 0.059 0.000 0.248 108 I C 2.628 178.753 176.117 0.013 0.000 1.111 108 I CA 1.132 62.348 61.300 -0.141 0.000 1.382 108 I CB -0.657 37.344 38.000 0.001 0.000 1.060 108 I HN 0.311 nan 8.210 nan 0.000 0.418 109 S N 0.992 116.774 115.700 0.137 0.000 2.344 109 S HA -0.119 4.386 4.470 0.059 0.000 0.217 109 S C 2.197 176.903 174.600 0.177 0.000 1.033 109 S CA 1.506 59.818 58.200 0.186 0.000 1.017 109 S CB -0.883 62.528 63.200 0.352 0.000 0.941 109 S HN 0.613 nan 8.310 nan 0.000 0.430 110 G N 0.876 109.788 108.800 0.187 0.000 2.529 110 G HA2 -0.335 3.660 3.960 0.059 0.000 0.219 110 G HA3 -0.335 3.660 3.960 0.059 0.000 0.219 110 G C 1.188 176.197 174.900 0.181 0.000 1.177 110 G CA 1.500 46.690 45.100 0.150 0.000 0.773 110 G HN 0.700 nan 8.290 nan 0.000 0.573 111 H N 0.802 119.907 119.070 0.057 0.000 2.352 111 H HA -0.060 4.530 4.556 0.057 0.000 0.299 111 H C 2.842 178.230 175.328 0.100 0.000 1.097 111 H CA 1.104 57.197 56.048 0.076 0.000 1.311 111 H CB -0.002 29.760 29.762 -0.000 0.000 1.377 111 H HN 0.353 nan 8.280 nan 0.000 0.504 112 A N 1.329 124.164 122.820 0.025 0.000 1.940 112 A HA -0.210 4.145 4.320 0.059 0.000 0.219 112 A C 2.442 180.047 177.584 0.034 0.000 1.176 112 A CA 1.495 53.509 52.037 -0.037 0.000 0.631 112 A CB -0.535 18.456 19.000 -0.016 0.000 0.814 112 A HN 0.482 nan 8.150 nan 0.000 0.446 113 R N -0.779 119.766 120.500 0.075 0.000 2.097 113 R HA -0.150 4.225 4.340 0.059 0.000 0.236 113 R C 2.000 178.320 176.300 0.033 0.000 1.135 113 R CA 1.859 57.997 56.100 0.062 0.000 0.934 113 R CB -0.736 29.612 30.300 0.079 0.000 0.846 113 R HN 0.405 nan 8.270 nan 0.000 0.431 114 V N -0.350 119.599 119.914 0.059 0.000 2.548 114 V HA -0.147 4.008 4.120 0.059 0.000 0.249 114 V C 0.179 176.122 176.094 -0.252 0.000 1.055 114 V CA 1.464 63.733 62.300 -0.052 0.000 1.065 114 V CB -0.479 31.368 31.823 0.041 0.000 0.681 114 V HN 0.367 nan 8.190 nan 0.000 0.462 115 H N -0.310 118.793 119.070 0.055 0.000 2.448 115 H HA 0.249 4.840 4.556 0.058 0.000 0.237 115 H C -1.847 173.439 175.328 -0.069 0.000 1.391 115 H CA -1.517 54.535 56.048 0.006 0.000 1.477 115 H CB 0.850 30.636 29.762 0.040 0.000 1.520 115 H HN 0.108 nan 8.280 nan 0.000 0.502 116 P HA -0.181 nan 4.420 nan 0.000 0.222 116 P C 0.380 177.683 177.300 0.004 0.000 1.142 116 P CA 1.218 64.321 63.100 0.005 0.000 0.788 116 P CB 0.493 32.195 31.700 0.003 0.000 0.767 117 D N -0.430 119.986 120.400 0.026 0.000 2.388 117 D HA 0.053 4.728 4.640 0.059 0.000 0.221 117 D C 0.805 177.113 176.300 0.014 0.000 1.133 117 D CA -0.386 53.626 54.000 0.020 0.000 0.831 117 D CB -0.626 40.193 40.800 0.031 0.000 0.962 117 D HN 0.140 nan 8.370 nan 0.000 0.502 118 L N 0.827 122.039 121.223 -0.018 0.000 2.461 118 L HA 0.313 4.688 4.340 0.059 0.000 0.272 118 L C 0.305 177.179 176.870 0.008 0.000 1.197 118 L CA -1.540 53.277 54.840 -0.038 0.000 0.836 118 L CB 0.234 42.158 42.059 -0.224 0.000 1.105 118 L HN 0.155 nan 8.230 nan 0.000 0.477 119 C N 0.950 120.285 119.300 0.058 0.000 2.397 119 C HA 0.901 5.396 4.460 0.059 0.000 0.343 119 C C 0.167 175.246 174.990 0.149 0.000 1.188 119 C CA -0.971 58.101 59.018 0.091 0.000 1.992 119 C CB 1.007 28.807 27.740 0.100 0.000 2.358 119 C HN 0.768 nan 8.230 nan 0.000 0.518 120 V N 3.141 123.154 119.914 0.164 0.000 2.448 120 V HA 0.442 4.597 4.120 0.059 0.000 0.295 120 V C -0.103 176.110 176.094 0.198 0.000 1.025 120 V CA -0.262 62.177 62.300 0.232 0.000 0.859 120 V CB 1.461 33.456 31.823 0.286 0.000 0.988 120 V HN 0.841 nan 8.190 nan 0.000 0.431 121 I N 4.933 125.615 120.570 0.186 0.000 2.312 121 I HA 0.290 4.495 4.170 0.059 0.000 0.290 121 I C -0.700 175.510 176.117 0.155 0.000 1.008 121 I CA -0.246 61.140 61.300 0.143 0.000 1.226 121 I CB 1.024 39.085 38.000 0.102 0.000 1.371 121 I HN 0.623 nan 8.210 nan 0.000 0.468 122 W N 8.288 129.558 121.300 -0.049 0.000 2.322 122 W HA 0.427 5.116 4.660 0.048 0.000 0.321 122 W C -1.422 175.102 176.519 0.009 0.000 0.991 122 W CA -0.533 56.803 57.345 -0.015 0.000 1.448 122 W CB 1.433 30.823 29.460 -0.117 0.000 1.239 122 W HN 0.087 nan 8.180 nan 0.000 0.399 123 V N 6.999 126.811 119.914 -0.171 0.000 2.368 123 V HA 0.230 4.385 4.120 0.059 0.000 0.266 123 V C -0.020 175.868 176.094 -0.345 0.000 1.045 123 V CA 0.382 62.460 62.300 -0.370 0.000 0.899 123 V CB 0.969 32.180 31.823 -1.020 0.000 1.006 123 V HN 0.444 nan 8.190 nan 0.000 0.470 124 D N 3.280 123.678 120.400 -0.003 0.000 2.653 124 D HA 0.472 5.147 4.640 0.059 0.000 0.258 124 D C 0.483 176.839 176.300 0.093 0.000 1.252 124 D CA 0.044 54.111 54.000 0.112 0.000 0.777 124 D CB 2.500 43.578 40.800 0.463 0.000 1.339 124 D HN 0.362 nan 8.370 nan 0.000 0.422 125 A N 0.905 123.757 122.820 0.053 0.000 2.016 125 A HA 0.086 4.441 4.320 0.059 0.000 0.217 125 A C 0.337 177.701 177.584 -0.367 0.000 1.162 125 A CA 1.248 53.185 52.037 -0.166 0.000 0.662 125 A CB -0.349 18.518 19.000 -0.222 0.000 0.812 125 A HN 0.568 nan 8.150 nan 0.000 0.450 126 H N -2.735 116.380 119.070 0.075 0.000 2.771 126 H HA 0.436 5.039 4.556 0.079 0.000 0.367 126 H C 1.357 176.671 175.328 -0.023 0.000 1.172 126 H CA 0.097 56.147 56.048 0.003 0.000 1.186 126 H CB 1.197 30.966 29.762 0.013 0.000 1.790 126 H HN 0.115 nan 8.280 nan 0.000 0.556 127 T N -2.845 111.637 114.554 -0.120 0.000 2.937 127 T HA -0.036 4.349 4.350 0.059 0.000 0.260 127 T C 0.135 174.738 174.700 -0.160 0.000 1.051 127 T CA 0.687 62.509 62.100 -0.463 0.000 1.141 127 T CB -0.240 68.269 68.868 -0.598 0.000 0.879 127 T HN 0.675 nan 8.240 nan 0.000 0.459 128 D N 0.249 120.620 120.400 -0.049 0.000 2.723 128 D HA -0.126 4.549 4.640 0.059 0.000 0.236 128 D C -0.103 176.123 176.300 -0.123 0.000 1.138 128 D CA 0.407 54.377 54.000 -0.049 0.000 0.676 128 D CB -1.694 39.133 40.800 0.045 0.000 1.069 128 D HN 0.622 nan 8.370 nan 0.000 0.430 129 I N -0.726 119.775 120.570 -0.115 0.000 3.707 129 I HA 0.043 4.249 4.170 0.059 0.000 0.330 129 I C 0.087 176.140 176.117 -0.108 0.000 1.572 129 I CA -0.280 60.952 61.300 -0.115 0.000 1.104 129 I CB 0.077 38.023 38.000 -0.091 0.000 1.240 129 I HN -0.092 nan 8.210 nan 0.000 0.475 130 N N 1.878 120.525 118.700 -0.088 0.000 2.525 130 N HA 0.172 4.947 4.740 0.059 0.000 0.271 130 N C 0.049 175.457 175.510 -0.170 0.000 1.194 130 N CA 0.337 53.331 53.050 -0.094 0.000 0.964 130 N CB 1.315 39.773 38.487 -0.048 0.000 1.126 130 N HN 0.241 nan 8.380 nan 0.000 0.452 131 T N -1.504 112.902 114.554 -0.247 0.000 2.943 131 T HA 0.373 4.758 4.350 0.059 0.000 0.284 131 T C -1.975 172.561 174.700 -0.274 0.000 1.015 131 T CA -1.901 59.899 62.100 -0.501 0.000 1.042 131 T CB 1.903 70.397 68.868 -0.623 0.000 1.055 131 T HN 0.106 nan 8.240 nan 0.000 0.500 132 P HA 0.002 nan 4.420 nan 0.000 0.223 132 P C 0.887 178.195 177.300 0.013 0.000 1.140 132 P CA 0.973 64.079 63.100 0.010 0.000 0.783 132 P CB -0.075 31.748 31.700 0.204 0.000 0.759 133 L N -2.348 118.858 121.223 -0.028 0.000 2.640 133 L HA 0.134 4.509 4.340 0.059 0.000 0.230 133 L C 1.598 178.447 176.870 -0.037 0.000 1.123 133 L CA 0.881 55.713 54.840 -0.014 0.000 0.900 133 L CB -0.455 41.613 42.059 0.015 0.000 1.146 133 L HN 0.092 nan 8.230 nan 0.000 0.484 134 T N -5.876 108.647 114.554 -0.053 0.000 2.958 134 T HA 0.070 4.455 4.350 0.059 0.000 0.256 134 T C 0.903 175.584 174.700 -0.031 0.000 0.983 134 T CA 0.043 62.115 62.100 -0.045 0.000 0.924 134 T CB -0.165 68.672 68.868 -0.052 0.000 1.136 134 T HN 0.115 nan 8.240 nan 0.000 0.506 135 T N 1.490 116.028 114.554 -0.026 0.000 2.855 135 T HA 0.334 4.719 4.350 0.059 0.000 0.314 135 T C 1.007 175.706 174.700 -0.002 0.000 1.077 135 T CA -0.223 61.874 62.100 -0.005 0.000 1.095 135 T CB 1.135 70.011 68.868 0.013 0.000 0.987 135 T HN 0.118 nan 8.240 nan 0.000 0.546 136 S N 0.464 116.167 115.700 0.005 0.000 2.475 136 S HA 0.170 4.675 4.470 0.059 0.000 0.224 136 S C 1.203 175.807 174.600 0.007 0.000 1.042 136 S CA 0.028 58.230 58.200 0.003 0.000 0.935 136 S CB 0.065 63.268 63.200 0.005 0.000 0.801 136 S HN 0.963 nan 8.310 nan 0.000 0.509 137 S N 0.094 115.804 115.700 0.016 0.000 2.704 137 S HA 0.686 5.191 4.470 0.059 0.000 0.305 137 S C 0.659 175.274 174.600 0.026 0.000 1.107 137 S CA -0.359 57.850 58.200 0.016 0.000 0.993 137 S CB 1.513 64.722 63.200 0.015 0.000 1.110 137 S HN 0.186 nan 8.310 nan 0.000 0.534 138 G N 0.637 109.453 108.800 0.026 0.000 3.371 138 G HA2 0.138 4.133 3.960 0.059 0.000 0.248 138 G HA3 0.138 4.133 3.960 0.059 0.000 0.248 138 G C -0.163 174.766 174.900 0.048 0.000 1.161 138 G CA -0.630 44.498 45.100 0.048 0.000 0.796 138 G HN 0.673 nan 8.290 nan 0.000 0.539 139 N N 1.293 120.006 118.700 0.023 0.000 2.427 139 N HA 0.054 4.829 4.740 0.059 0.000 0.269 139 N C 1.248 176.815 175.510 0.096 0.000 1.235 139 N CA -0.037 53.004 53.050 -0.016 0.000 0.934 139 N CB 1.700 40.094 38.487 -0.155 0.000 1.121 139 N HN 0.098 nan 8.380 nan 0.000 0.480 140 L N 1.583 122.862 121.223 0.093 0.000 2.456 140 L HA -0.158 4.217 4.340 0.059 0.000 0.224 140 L C 2.078 179.064 176.870 0.193 0.000 1.148 140 L CA 0.821 55.727 54.840 0.111 0.000 0.825 140 L CB -0.459 41.664 42.059 0.106 0.000 0.937 140 L HN 0.723 nan 8.230 nan 0.000 0.450 141 H N -2.480 116.634 119.070 0.075 0.000 2.545 141 H HA 0.006 4.559 4.556 -0.004 0.000 0.282 141 H C 1.771 177.155 175.328 0.093 0.000 1.020 141 H CA 0.556 56.672 56.048 0.113 0.000 1.243 141 H CB -0.003 29.829 29.762 0.117 0.000 1.377 141 H HN 0.213 nan 8.280 nan 0.000 0.581 142 G N 0.053 109.023 108.800 0.282 0.000 3.337 142 G HA2 0.057 4.052 3.960 0.059 0.000 0.246 142 G HA3 0.057 4.052 3.960 0.059 0.000 0.246 142 G C 0.763 175.684 174.900 0.034 0.000 1.131 142 G CA -0.268 44.860 45.100 0.048 0.000 0.773 142 G HN 0.497 nan 8.290 nan 0.000 0.544 143 Q N -0.747 119.089 119.800 0.061 0.000 2.140 143 Q HA 0.086 4.462 4.340 0.059 0.000 0.227 143 Q C -1.289 174.760 176.000 0.082 0.000 0.798 143 Q CA -0.783 55.049 55.803 0.048 0.000 0.987 143 Q CB 0.828 29.627 28.738 0.101 0.000 1.161 143 Q HN 0.169 nan 8.270 nan 0.000 0.480 144 P HA -0.241 nan 4.420 nan 0.000 0.219 144 P C 1.354 178.690 177.300 0.060 0.000 1.161 144 P CA 1.513 64.665 63.100 0.087 0.000 0.909 144 P CB 0.089 31.887 31.700 0.163 0.000 0.793 145 V N -1.032 118.791 119.914 -0.151 0.000 3.078 145 V HA -0.157 3.999 4.120 0.059 0.000 0.265 145 V C 2.213 178.265 176.094 -0.069 0.000 1.122 145 V CA 1.775 63.947 62.300 -0.214 0.000 1.141 145 V CB -1.659 29.875 31.823 -0.481 0.000 0.735 145 V HN 0.127 nan 8.190 nan 0.000 0.498 146 A N -0.935 121.872 122.820 -0.021 0.000 2.021 146 A HA 0.038 4.393 4.320 0.059 0.000 0.216 146 A C 1.839 179.409 177.584 -0.023 0.000 1.163 146 A CA 0.874 52.849 52.037 -0.102 0.000 0.676 146 A CB -0.413 18.398 19.000 -0.316 0.000 0.818 146 A HN 0.462 nan 8.150 nan 0.000 0.453 147 F N -0.230 119.699 119.950 -0.033 0.000 2.512 147 F HA 0.164 4.692 4.527 0.002 0.000 0.296 147 F C 1.797 177.618 175.800 0.034 0.000 1.110 147 F CA 0.675 58.719 58.000 0.072 0.000 1.446 147 F CB -0.047 38.962 39.000 0.015 0.000 1.092 147 F HN 0.086 nan 8.300 nan 0.000 0.554 148 L N -0.839 120.493 121.223 0.182 0.000 2.375 148 L HA 0.084 4.460 4.340 0.059 0.000 0.215 148 L C 0.612 177.511 176.870 0.047 0.000 1.108 148 L CA 0.154 55.054 54.840 0.099 0.000 0.830 148 L CB -0.168 41.948 42.059 0.095 0.000 0.959 148 L HN -0.060 nan 8.230 nan 0.000 0.457 149 L N 0.745 121.988 121.223 0.033 0.000 2.367 149 L HA 0.058 4.433 4.340 0.059 0.000 0.275 149 L C 1.269 178.148 176.870 0.016 0.000 1.129 149 L CA 0.078 54.925 54.840 0.011 0.000 0.839 149 L CB 1.330 43.385 42.059 -0.006 0.000 1.133 149 L HN 0.096 nan 8.230 nan 0.000 0.453 150 K N 1.902 122.304 120.400 0.004 0.000 2.007 150 K HA -0.144 4.211 4.320 0.059 0.000 0.206 150 K C 1.505 178.103 176.600 -0.003 0.000 1.047 150 K CA 1.240 57.525 56.287 -0.005 0.000 0.937 150 K CB 0.086 32.582 32.500 -0.008 0.000 0.718 150 K HN 0.517 nan 8.250 nan 0.000 0.438 151 E N 0.716 120.915 120.200 -0.001 0.000 2.333 151 E HA -0.164 4.221 4.350 0.059 0.000 0.200 151 E C 0.899 177.507 176.600 0.014 0.000 1.010 151 E CA 0.800 57.200 56.400 -0.000 0.000 0.841 151 E CB 0.012 29.709 29.700 -0.006 0.000 0.757 151 E HN 0.050 nan 8.360 nan 0.000 0.508 152 L N 0.105 121.349 121.223 0.034 0.000 2.700 152 L HA 0.170 4.546 4.340 0.059 0.000 0.234 152 L C 0.321 177.270 176.870 0.132 0.000 1.156 152 L CA 0.110 55.004 54.840 0.090 0.000 0.946 152 L CB -0.054 42.054 42.059 0.081 0.000 1.216 152 L HN -0.147 nan 8.230 nan 0.000 0.493 153 K N -0.416 119.991 120.400 0.012 0.000 2.322 153 K HA 0.392 4.747 4.320 0.059 0.000 0.283 153 K C 1.269 177.784 176.600 -0.140 0.000 1.042 153 K CA 0.808 57.031 56.287 -0.107 0.000 0.958 153 K CB 0.368 32.809 32.500 -0.098 0.000 0.984 153 K HN 0.226 nan 8.250 nan 0.000 0.473 154 G N 3.463 112.089 108.800 -0.290 0.000 2.184 154 G HA2 -0.260 3.735 3.960 0.059 0.000 0.264 154 G HA3 -0.260 3.735 3.960 0.059 0.000 0.264 154 G C 0.674 175.499 174.900 -0.124 0.000 0.975 154 G CA 0.310 45.280 45.100 -0.218 0.000 0.642 154 G HN 0.648 nan 8.290 nan 0.000 0.536 155 K N -0.331 120.053 120.400 -0.027 0.000 2.487 155 K HA 0.287 4.642 4.320 0.059 0.000 0.192 155 K C 0.581 177.323 176.600 0.236 0.000 1.027 155 K CA 0.931 57.291 56.287 0.120 0.000 1.054 155 K CB -0.169 32.435 32.500 0.175 0.000 0.824 155 K HN 0.805 nan 8.250 nan 0.000 0.510 156 F N -0.839 119.055 119.950 -0.093 0.000 2.645 156 F HA 0.531 5.129 4.527 0.118 0.000 0.310 156 F C -3.020 172.748 175.800 -0.052 0.000 1.102 156 F CA -3.672 54.281 58.000 -0.078 0.000 0.952 156 F CB -0.073 38.851 39.000 -0.126 0.000 1.326 156 F HN -0.306 nan 8.300 nan 0.000 0.456 157 P HA 0.091 nan 4.420 nan 0.000 0.265 157 P C -0.714 176.590 177.300 0.006 0.000 1.193 157 P CA 0.131 63.312 63.100 0.134 0.000 0.765 157 P CB 0.450 32.390 31.700 0.400 0.000 0.823 158 D N 1.477 121.805 120.400 -0.120 0.000 2.533 158 D HA 0.016 4.692 4.640 0.059 0.000 0.236 158 D C 0.150 176.238 176.300 -0.353 0.000 1.137 158 D CA 0.399 54.266 54.000 -0.221 0.000 0.867 158 D CB 0.415 41.123 40.800 -0.154 0.000 1.170 158 D HN -0.004 nan 8.370 nan 0.000 0.474 159 V N 4.571 124.314 119.914 -0.286 0.000 2.481 159 V HA 0.187 4.343 4.120 0.059 0.000 0.286 159 V C -1.991 174.018 176.094 -0.141 0.000 1.042 159 V CA -1.773 60.260 62.300 -0.445 0.000 0.928 159 V CB 1.530 33.319 31.823 -0.056 0.000 0.986 159 V HN 0.358 nan 8.190 nan 0.000 0.462 160 P HA 0.154 nan 4.420 nan 0.000 0.252 160 P C 0.892 178.286 177.300 0.155 0.000 1.183 160 P CA 1.554 64.640 63.100 -0.023 0.000 0.973 160 P CB -0.051 31.642 31.700 -0.012 0.000 0.990 161 G N 1.783 110.671 108.800 0.146 0.000 2.284 161 G HA2 -0.264 3.731 3.960 0.059 0.000 0.201 161 G HA3 -0.264 3.731 3.960 0.059 0.000 0.201 161 G C 0.576 175.529 174.900 0.088 0.000 0.998 161 G CA -0.502 44.649 45.100 0.085 0.000 0.651 161 G HN 0.372 nan 8.290 nan 0.000 0.489 162 F N 2.917 122.932 119.950 0.108 0.000 2.765 162 F HA 0.202 4.778 4.527 0.082 0.000 0.302 162 F C 2.486 178.139 175.800 -0.245 0.000 1.111 162 F CA 1.074 59.035 58.000 -0.064 0.000 1.359 162 F CB 0.349 39.403 39.000 0.090 0.000 1.097 162 F HN 0.245 nan 8.300 nan 0.000 0.577 163 S N 0.699 116.458 115.700 0.098 0.000 2.428 163 S HA -0.277 4.228 4.470 0.059 0.000 0.240 163 S C 1.848 176.462 174.600 0.023 0.000 1.036 163 S CA 1.546 59.773 58.200 0.045 0.000 1.009 163 S CB -1.186 62.064 63.200 0.085 0.000 0.803 163 S HN 0.742 nan 8.310 nan 0.000 0.486 164 W N 1.973 123.307 121.300 0.057 0.000 2.519 164 W HA 0.315 5.011 4.660 0.059 0.000 0.266 164 W C 0.001 176.562 176.519 0.071 0.000 1.253 164 W CA -0.358 57.011 57.345 0.041 0.000 1.274 164 W CB -1.145 28.319 29.460 0.007 0.000 1.114 164 W HN 0.003 nan 8.180 nan 0.000 0.596 165 V N 3.141 122.538 119.914 -0.861 0.000 2.740 165 V HA 0.107 4.262 4.120 0.059 0.000 0.303 165 V C 0.288 176.245 176.094 -0.229 0.000 1.054 165 V CA 0.880 62.747 62.300 -0.722 0.000 1.106 165 V CB 0.907 32.360 31.823 -0.616 0.000 0.957 165 V HN 0.017 nan 8.190 nan 0.000 0.486 166 T N 6.321 120.803 114.554 -0.119 0.000 2.930 166 T HA 0.311 4.696 4.350 0.059 0.000 0.313 166 T C -2.599 172.088 174.700 -0.022 0.000 1.019 166 T CA -1.055 61.018 62.100 -0.045 0.000 1.004 166 T CB 1.490 70.359 68.868 0.003 0.000 0.987 166 T HN 0.422 nan 8.240 nan 0.000 0.456 167 P HA -0.008 nan 4.420 nan 0.000 0.242 167 P C 1.072 178.373 177.300 0.003 0.000 1.116 167 P CA 0.006 63.105 63.100 -0.003 0.000 0.954 167 P CB -0.417 31.273 31.700 -0.015 0.000 0.908 168 C N 3.623 122.931 119.300 0.014 0.000 2.495 168 C HA 0.188 4.683 4.460 0.059 0.000 0.275 168 C C 1.142 176.135 174.990 0.005 0.000 1.392 168 C CA -0.205 58.820 59.018 0.011 0.000 1.766 168 C CB -0.992 26.759 27.740 0.018 0.000 1.933 168 C HN 0.436 nan 8.230 nan 0.000 0.519 169 I N 0.789 121.364 120.570 0.008 0.000 3.002 169 I HA 0.706 4.912 4.170 0.059 0.000 0.310 169 I C -0.350 175.769 176.117 0.004 0.000 1.087 169 I CA -0.754 60.549 61.300 0.006 0.000 1.017 169 I CB 1.350 39.358 38.000 0.013 0.000 1.226 169 I HN 0.262 nan 8.210 nan 0.000 0.443 170 S N 1.691 117.393 115.700 0.003 0.000 2.664 170 S HA 0.729 5.235 4.470 0.059 0.000 0.304 170 S C 0.884 175.489 174.600 0.009 0.000 1.099 170 S CA -0.178 58.024 58.200 0.002 0.000 1.003 170 S CB 1.628 64.828 63.200 -0.000 0.000 1.092 170 S HN 1.126 nan 8.310 nan 0.000 0.525 171 A N 0.114 122.940 122.820 0.010 0.000 2.259 171 A HA 0.055 4.411 4.320 0.059 0.000 0.212 171 A C 1.503 179.125 177.584 0.063 0.000 1.178 171 A CA 1.093 53.143 52.037 0.023 0.000 0.734 171 A CB -0.698 18.312 19.000 0.015 0.000 0.774 171 A HN 0.634 nan 8.150 nan 0.000 0.481 172 K N -0.282 120.149 120.400 0.052 0.000 2.372 172 K HA 0.134 4.489 4.320 0.059 0.000 0.200 172 K C 0.023 176.649 176.600 0.043 0.000 1.022 172 K CA 0.369 56.695 56.287 0.065 0.000 1.125 172 K CB 0.396 32.898 32.500 0.004 0.000 0.855 172 K HN 0.324 nan 8.250 nan 0.000 0.524 173 D N -0.638 119.798 120.400 0.059 0.000 2.474 173 D HA 0.113 4.789 4.640 0.059 0.000 0.213 173 D C -0.050 176.310 176.300 0.099 0.000 1.120 173 D CA -0.025 54.010 54.000 0.058 0.000 0.836 173 D CB 1.057 41.875 40.800 0.030 0.000 1.019 173 D HN 0.176 nan 8.370 nan 0.000 0.507 174 I N 1.097 121.720 120.570 0.089 0.000 2.525 174 I HA 0.358 4.563 4.170 0.059 0.000 0.301 174 I C -1.315 174.836 176.117 0.056 0.000 0.992 174 I CA -0.664 60.653 61.300 0.028 0.000 1.162 174 I CB 1.816 39.736 38.000 -0.133 0.000 1.332 174 I HN -0.408 nan 8.210 nan 0.000 0.458 175 V N 7.126 127.063 119.914 0.038 0.000 2.569 175 V HA 0.350 4.505 4.120 0.059 0.000 0.301 175 V C -1.143 175.016 176.094 0.108 0.000 1.044 175 V CA -0.539 61.821 62.300 0.101 0.000 0.874 175 V CB 1.528 33.462 31.823 0.185 0.000 1.002 175 V HN 0.537 nan 8.190 nan 0.000 0.424 176 Y N 4.679 125.118 120.300 0.232 0.000 2.310 176 Y HA 0.701 5.278 4.550 0.044 0.000 0.326 176 Y C 0.288 176.341 175.900 0.256 0.000 1.151 176 Y CA -0.759 57.489 58.100 0.246 0.000 1.195 176 Y CB 1.506 40.084 38.460 0.196 0.000 1.210 176 Y HN 0.439 nan 8.280 nan 0.000 0.483 177 I N 1.771 122.557 120.570 0.360 0.000 2.534 177 I HA 0.434 4.640 4.170 0.059 0.000 0.286 177 I C 0.292 176.471 176.117 0.104 0.000 1.094 177 I CA -0.557 60.856 61.300 0.188 0.000 1.055 177 I CB 1.913 39.916 38.000 0.005 0.000 1.225 177 I HN 0.790 nan 8.210 nan 0.000 0.435 178 G N 5.146 114.008 108.800 0.103 0.000 2.138 178 G HA2 -0.160 3.835 3.960 0.059 0.000 0.193 178 G HA3 -0.160 3.835 3.960 0.059 0.000 0.193 178 G C -0.060 174.842 174.900 0.004 0.000 0.998 178 G CA -0.713 44.409 45.100 0.037 0.000 0.668 178 G HN 0.462 nan 8.290 nan 0.000 0.516 179 L N 0.021 121.242 121.223 -0.002 0.000 2.456 179 L HA 0.489 4.865 4.340 0.059 0.000 0.272 179 L C 1.724 178.521 176.870 -0.121 0.000 1.189 179 L CA 0.937 55.708 54.840 -0.114 0.000 0.846 179 L CB 0.612 42.535 42.059 -0.227 0.000 1.111 179 L HN 0.567 nan 8.230 nan 0.000 0.475 180 R N 0.055 120.453 120.500 -0.170 0.000 2.359 180 R HA 0.122 4.497 4.340 0.059 0.000 0.242 180 R C -0.636 175.570 176.300 -0.157 0.000 0.809 180 R CA -0.377 55.638 56.100 -0.140 0.000 1.067 180 R CB 0.103 30.341 30.300 -0.103 0.000 1.693 180 R HN 0.530 nan 8.270 nan 0.000 0.451 181 D N 1.669 121.941 120.400 -0.215 0.000 2.443 181 D HA 0.254 4.929 4.640 0.059 0.000 0.281 181 D C -1.269 174.992 176.300 -0.064 0.000 1.210 181 D CA -0.363 53.554 54.000 -0.138 0.000 0.875 181 D CB 1.647 42.353 40.800 -0.157 0.000 1.125 181 D HN 0.078 nan 8.370 nan 0.000 0.503 182 V N 2.761 122.623 119.914 -0.086 0.000 2.347 182 V HA 0.333 4.488 4.120 0.059 0.000 0.280 182 V C 0.470 176.543 176.094 -0.034 0.000 1.021 182 V CA -1.029 61.227 62.300 -0.073 0.000 0.847 182 V CB 1.321 33.070 31.823 -0.123 0.000 0.990 182 V HN 0.400 nan 8.190 nan 0.000 0.444 183 D N 6.138 126.534 120.400 -0.005 0.000 2.419 183 D HA 0.087 4.762 4.640 0.059 0.000 0.236 183 D C -1.366 174.943 176.300 0.015 0.000 1.165 183 D CA -1.092 52.910 54.000 0.002 0.000 0.882 183 D CB 1.381 42.184 40.800 0.005 0.000 1.201 183 D HN 0.240 nan 8.370 nan 0.000 0.443 184 P HA -0.134 nan 4.420 nan 0.000 0.214 184 P C 1.376 178.726 177.300 0.083 0.000 1.163 184 P CA 1.654 64.777 63.100 0.038 0.000 0.889 184 P CB 0.111 31.815 31.700 0.006 0.000 0.790 185 G N -0.003 108.820 108.800 0.039 0.000 2.459 185 G HA2 -0.289 3.706 3.960 0.059 0.000 0.217 185 G HA3 -0.289 3.706 3.960 0.059 0.000 0.217 185 G C 1.479 176.431 174.900 0.086 0.000 1.183 185 G CA 0.855 45.983 45.100 0.047 0.000 0.776 185 G HN 0.278 nan 8.290 nan 0.000 0.552 186 E N -0.593 119.627 120.200 0.033 0.000 2.097 186 E HA -0.223 4.162 4.350 0.059 0.000 0.196 186 E C 2.173 178.770 176.600 -0.005 0.000 1.000 186 E CA 0.993 57.389 56.400 -0.007 0.000 0.804 186 E CB -0.310 29.363 29.700 -0.046 0.000 0.740 186 E HN 0.604 nan 8.360 nan 0.000 0.454 187 H N -0.495 118.545 119.070 -0.049 0.000 2.387 187 H HA -0.174 4.414 4.556 0.054 0.000 0.299 187 H C 2.031 177.358 175.328 -0.002 0.000 1.090 187 H CA 1.605 57.612 56.048 -0.068 0.000 1.332 187 H CB -0.032 29.693 29.762 -0.061 0.000 1.386 187 H HN 0.226 nan 8.280 nan 0.000 0.516 188 Y N 1.465 121.726 120.300 -0.066 0.000 2.070 188 Y HA -0.233 4.347 4.550 0.050 0.000 0.279 188 Y C 2.696 178.527 175.900 -0.115 0.000 1.134 188 Y CA 1.981 60.032 58.100 -0.082 0.000 1.113 188 Y CB -0.777 37.669 38.460 -0.025 0.000 0.981 188 Y HN 0.095 nan 8.280 nan 0.000 0.487 189 I N 0.825 121.396 120.570 0.001 0.000 2.143 189 I HA -0.378 3.827 4.170 0.059 0.000 0.245 189 I C 2.456 178.479 176.117 -0.155 0.000 1.068 189 I CA 2.395 63.646 61.300 -0.083 0.000 1.326 189 I CB -0.793 37.203 38.000 -0.007 0.000 1.028 189 I HN 0.487 nan 8.210 nan 0.000 0.412 190 I N -2.053 118.424 120.570 -0.155 0.000 2.928 190 I HA -0.104 4.101 4.170 0.059 0.000 0.266 190 I C 2.229 178.271 176.117 -0.125 0.000 1.234 190 I CA 1.129 62.368 61.300 -0.102 0.000 1.483 190 I CB -0.272 37.666 38.000 -0.102 0.000 1.097 190 I HN 0.046 nan 8.210 nan 0.000 0.455 191 K N 1.242 121.477 120.400 -0.276 0.000 2.099 191 K HA 0.088 4.443 4.320 0.059 0.000 0.203 191 K C 2.135 178.584 176.600 -0.252 0.000 1.047 191 K CA 1.488 57.617 56.287 -0.262 0.000 0.963 191 K CB -0.710 31.570 32.500 -0.367 0.000 0.759 191 K HN 0.277 nan 8.250 nan 0.000 0.451 192 T N 2.284 116.603 114.554 -0.391 0.000 2.684 192 T HA -0.113 4.272 4.350 0.059 0.000 0.267 192 T C 1.580 176.158 174.700 -0.202 0.000 1.036 192 T CA 1.150 63.023 62.100 -0.378 0.000 1.148 192 T CB -0.124 68.371 68.868 -0.623 0.000 0.863 192 T HN -0.048 nan 8.240 nan 0.000 0.436 193 L N 0.668 121.795 121.223 -0.160 0.000 2.610 193 L HA 0.308 4.683 4.340 0.059 0.000 0.232 193 L C 1.766 178.604 176.870 -0.053 0.000 1.149 193 L CA 0.461 55.251 54.840 -0.083 0.000 0.872 193 L CB -1.240 40.785 42.059 -0.055 0.000 0.992 193 L HN 0.457 nan 8.230 nan 0.000 0.447 194 G N 0.583 109.341 108.800 -0.069 0.000 2.366 194 G HA2 -0.307 3.688 3.960 0.059 0.000 0.299 194 G HA3 -0.307 3.688 3.960 0.059 0.000 0.299 194 G C 0.387 175.275 174.900 -0.020 0.000 1.020 194 G CA 0.136 45.205 45.100 -0.052 0.000 1.026 194 G HN 0.348 nan 8.290 nan 0.000 0.512 195 I N -0.522 120.057 120.570 0.016 0.000 2.529 195 I HA 0.226 4.431 4.170 0.059 0.000 0.284 195 I C 0.796 176.912 176.117 -0.003 0.000 1.082 195 I CA -0.499 60.842 61.300 0.068 0.000 1.406 195 I CB 1.029 39.124 38.000 0.159 0.000 1.405 195 I HN 0.069 nan 8.210 nan 0.000 0.548 196 K N 7.129 127.474 120.400 -0.092 0.000 2.276 196 K HA 0.286 4.641 4.320 0.059 0.000 0.285 196 K C -1.148 175.364 176.600 -0.146 0.000 1.062 196 K CA -0.036 56.016 56.287 -0.392 0.000 0.918 196 K CB 0.291 32.261 32.500 -0.882 0.000 1.055 196 K HN 0.417 nan 8.250 nan 0.000 0.477 197 Y N 1.350 121.548 120.300 -0.171 0.000 2.669 197 Y HA 0.700 5.289 4.550 0.065 0.000 0.335 197 Y C -1.322 174.445 175.900 -0.222 0.000 1.116 197 Y CA -1.866 56.249 58.100 0.025 0.000 1.081 197 Y CB 1.049 39.562 38.460 0.087 0.000 1.297 197 Y HN 0.273 nan 8.280 nan 0.000 0.484 198 F N 1.598 121.738 119.950 0.317 0.000 2.824 198 F HA 0.456 5.016 4.527 0.055 0.000 0.375 198 F C 0.028 175.939 175.800 0.184 0.000 1.190 198 F CA -0.800 57.308 58.000 0.180 0.000 1.180 198 F CB 1.355 40.386 39.000 0.053 0.000 1.477 198 F HN 0.706 nan 8.300 nan 0.000 0.542 199 S N 1.991 117.889 115.700 0.329 0.000 2.589 199 S HA 0.135 4.640 4.470 0.059 0.000 0.265 199 S C 1.588 176.261 174.600 0.120 0.000 1.342 199 S CA -0.771 57.506 58.200 0.129 0.000 1.005 199 S CB 0.813 64.032 63.200 0.032 0.000 0.909 199 S HN 0.482 nan 8.310 nan 0.000 0.555 200 M N 1.813 121.446 119.600 0.056 0.000 2.116 200 M HA -0.142 4.374 4.480 0.059 0.000 0.255 200 M C 2.620 178.954 176.300 0.057 0.000 1.075 200 M CA 2.462 57.791 55.300 0.049 0.000 1.087 200 M CB -2.659 29.952 32.600 0.018 0.000 1.340 200 M HN 1.081 nan 8.290 nan 0.000 0.402 201 T N -1.696 112.887 114.554 0.049 0.000 2.759 201 T HA -0.186 4.200 4.350 0.059 0.000 0.269 201 T C 1.673 176.413 174.700 0.067 0.000 1.042 201 T CA 1.875 64.002 62.100 0.045 0.000 1.140 201 T CB -0.159 68.728 68.868 0.033 0.000 0.864 201 T HN 0.297 nan 8.240 nan 0.000 0.455 202 E N 0.705 120.968 120.200 0.105 0.000 2.072 202 E HA 0.019 4.405 4.350 0.059 0.000 0.191 202 E C 2.441 179.139 176.600 0.163 0.000 0.985 202 E CA 1.037 57.522 56.400 0.142 0.000 0.801 202 E CB -0.575 29.246 29.700 0.201 0.000 0.750 202 E HN 0.473 nan 8.360 nan 0.000 0.452 203 V N 1.531 121.534 119.914 0.147 0.000 2.332 203 V HA -0.268 3.887 4.120 0.059 0.000 0.248 203 V C 1.542 177.666 176.094 0.050 0.000 1.055 203 V CA 1.999 64.350 62.300 0.085 0.000 1.038 203 V CB -0.553 31.303 31.823 0.055 0.000 0.651 203 V HN 0.196 nan 8.190 nan 0.000 0.450 204 D N 0.057 120.486 120.400 0.049 0.000 2.097 204 D HA -0.169 4.506 4.640 0.059 0.000 0.195 204 D C 2.190 178.507 176.300 0.029 0.000 0.989 204 D CA 1.639 55.658 54.000 0.031 0.000 0.827 204 D CB -0.235 40.583 40.800 0.029 0.000 0.966 204 D HN 0.471 nan 8.370 nan 0.000 0.456 205 K N 0.344 120.768 120.400 0.040 0.000 2.025 205 K HA -0.050 4.305 4.320 0.059 0.000 0.207 205 K C 2.050 178.671 176.600 0.035 0.000 1.049 205 K CA 0.815 57.123 56.287 0.034 0.000 0.933 205 K CB -0.015 32.507 32.500 0.036 0.000 0.714 205 K HN 0.128 nan 8.250 nan 0.000 0.438 206 L N -0.240 121.016 121.223 0.054 0.000 2.354 206 L HA 0.217 4.593 4.340 0.059 0.000 0.212 206 L C 0.655 177.533 176.870 0.013 0.000 1.091 206 L CA 0.269 55.139 54.840 0.050 0.000 0.828 206 L CB -0.014 42.108 42.059 0.105 0.000 0.973 206 L HN 0.488 nan 8.230 nan 0.000 0.461 207 G N 0.562 109.362 108.800 0.000 0.000 3.019 207 G HA2 -0.223 3.773 3.960 0.059 0.000 0.686 207 G HA3 -0.223 3.773 3.960 0.059 0.000 0.686 207 G C 0.166 175.019 174.900 -0.078 0.000 1.056 207 G CA -0.281 44.793 45.100 -0.044 0.000 0.774 207 G HN 0.016 nan 8.290 nan 0.000 0.583 208 I N 2.642 123.147 120.570 -0.108 0.000 2.290 208 I HA -0.124 4.082 4.170 0.059 0.000 0.253 208 I C 2.597 178.640 176.117 -0.123 0.000 1.112 208 I CA 3.398 64.627 61.300 -0.118 0.000 1.377 208 I CB -0.535 37.398 38.000 -0.113 0.000 1.060 208 I HN 0.949 nan 8.210 nan 0.000 0.428 209 G N -0.245 108.425 108.800 -0.217 0.000 2.511 209 G HA2 -0.366 3.629 3.960 0.059 0.000 0.216 209 G HA3 -0.366 3.629 3.960 0.059 0.000 0.216 209 G C 1.704 176.600 174.900 -0.007 0.000 1.218 209 G CA 1.066 46.092 45.100 -0.124 0.000 0.788 209 G HN 0.339 nan 8.290 nan 0.000 0.560 210 K N 0.402 120.782 120.400 -0.034 0.000 2.152 210 K HA -0.033 4.322 4.320 0.059 0.000 0.206 210 K C 2.496 179.055 176.600 -0.069 0.000 1.048 210 K CA 1.307 57.589 56.287 -0.009 0.000 0.933 210 K CB -0.731 31.779 32.500 0.017 0.000 0.721 210 K HN 0.196 nan 8.250 nan 0.000 0.447 211 V N 0.772 120.585 119.914 -0.169 0.000 2.282 211 V HA -0.326 3.829 4.120 0.059 0.000 0.249 211 V C 2.403 178.119 176.094 -0.630 0.000 1.057 211 V CA 2.035 64.020 62.300 -0.525 0.000 1.032 211 V CB -0.509 30.997 31.823 -0.529 0.000 0.645 211 V HN 0.339 nan 8.190 nan 0.000 0.447 212 M N -0.572 118.788 119.600 -0.401 0.000 2.099 212 M HA -0.138 4.377 4.480 0.059 0.000 0.262 212 M C 2.197 178.231 176.300 -0.444 0.000 1.067 212 M CA 1.586 56.548 55.300 -0.562 0.000 1.124 212 M CB -1.363 31.011 32.600 -0.377 0.000 1.353 212 M HN 0.493 nan 8.290 nan 0.000 0.410 213 E N 0.476 120.606 120.200 -0.116 0.000 2.086 213 E HA -0.243 4.142 4.350 0.059 0.000 0.200 213 E C 1.844 178.481 176.600 0.062 0.000 1.012 213 E CA 1.747 58.178 56.400 0.051 0.000 0.812 213 E CB 0.109 29.849 29.700 0.067 0.000 0.743 213 E HN 0.569 nan 8.360 nan 0.000 0.453 214 E N -0.815 119.392 120.200 0.011 0.000 2.046 214 E HA -0.130 4.256 4.350 0.059 0.000 0.190 214 E C 2.250 178.945 176.600 0.159 0.000 0.982 214 E CA 1.589 58.066 56.400 0.129 0.000 0.800 214 E CB -0.077 29.779 29.700 0.259 0.000 0.756 214 E HN 0.438 nan 8.360 nan 0.000 0.449 215 T N -0.590 113.937 114.554 -0.046 0.000 2.849 215 T HA -0.157 4.228 4.350 0.059 0.000 0.270 215 T C 1.598 176.405 174.700 0.178 0.000 1.066 215 T CA 0.902 63.016 62.100 0.023 0.000 1.130 215 T CB -0.291 68.414 68.868 -0.272 0.000 0.864 215 T HN -0.046 nan 8.240 nan 0.000 0.481 216 F N 2.706 122.717 119.950 0.101 0.000 2.094 216 F HA 0.116 4.678 4.527 0.059 0.000 0.291 216 F C 3.085 178.941 175.800 0.093 0.000 1.109 216 F CA 0.467 58.514 58.000 0.079 0.000 1.221 216 F CB -1.298 37.722 39.000 0.033 0.000 1.014 216 F HN 0.334 nan 8.300 nan 0.000 0.473 217 S N -0.779 115.101 115.700 0.301 0.000 2.440 217 S HA -0.291 4.215 4.470 0.059 0.000 0.238 217 S C 1.905 176.617 174.600 0.185 0.000 1.010 217 S CA 1.156 59.471 58.200 0.192 0.000 0.972 217 S CB -1.393 61.903 63.200 0.159 0.000 0.774 217 S HN 0.512 nan 8.310 nan 0.000 0.501 218 Y N 1.220 121.596 120.300 0.125 0.000 2.420 218 Y HA 0.374 4.959 4.550 0.058 0.000 0.292 218 Y C 1.699 177.656 175.900 0.096 0.000 1.119 218 Y CA 0.774 58.934 58.100 0.100 0.000 1.229 218 Y CB 0.062 38.590 38.460 0.113 0.000 1.026 218 Y HN 0.232 nan 8.280 nan 0.000 0.554 219 L N -0.639 120.665 121.223 0.136 0.000 2.609 219 L HA 0.164 4.539 4.340 0.059 0.000 0.230 219 L C 0.677 177.568 176.870 0.035 0.000 1.087 219 L CA 0.222 55.093 54.840 0.051 0.000 0.874 219 L CB 0.404 42.595 42.059 0.220 0.000 1.114 219 L HN 0.145 nan 8.230 nan 0.000 0.488 220 L N -1.533 119.731 121.223 0.069 0.000 3.184 220 L HA 0.340 4.715 4.340 0.059 0.000 0.283 220 L C 1.943 178.820 176.870 0.011 0.000 1.218 220 L CA 0.007 54.861 54.840 0.024 0.000 1.028 220 L CB 0.299 42.360 42.059 0.003 0.000 1.400 220 L HN 0.059 nan 8.230 nan 0.000 0.591 221 G N 0.742 109.550 108.800 0.013 0.000 2.433 221 G HA2 -0.191 3.804 3.960 0.059 0.000 0.216 221 G HA3 -0.191 3.804 3.960 0.059 0.000 0.216 221 G C 1.645 176.541 174.900 -0.008 0.000 1.186 221 G CA 0.584 45.691 45.100 0.011 0.000 0.779 221 G HN 0.204 nan 8.290 nan 0.000 0.543 222 R N -0.312 120.173 120.500 -0.026 0.000 2.060 222 R HA 0.139 4.514 4.340 0.059 0.000 0.218 222 R C 0.339 176.627 176.300 -0.019 0.000 1.200 222 R CA 0.662 56.747 56.100 -0.025 0.000 0.935 222 R CB -0.100 30.178 30.300 -0.037 0.000 0.814 222 R HN 0.069 nan 8.270 nan 0.000 0.460 223 K N 1.725 122.112 120.400 -0.022 0.000 2.110 223 K HA 0.207 4.562 4.320 0.059 0.000 0.263 223 K C -0.666 175.926 176.600 -0.014 0.000 0.975 223 K CA -0.596 55.682 56.287 -0.015 0.000 0.895 223 K CB 1.466 33.960 32.500 -0.010 0.000 1.060 223 K HN -0.158 nan 8.250 nan 0.000 0.448 224 K N 3.285 123.677 120.400 -0.014 0.000 2.231 224 K HA 0.138 4.494 4.320 0.059 0.000 0.275 224 K C 0.253 176.849 176.600 -0.006 0.000 1.105 224 K CA -0.308 55.966 56.287 -0.021 0.000 0.931 224 K CB 0.447 32.927 32.500 -0.032 0.000 1.296 224 K HN 0.484 nan 8.250 nan 0.000 0.446 225 R N 2.037 122.538 120.500 0.002 0.000 2.810 225 R HA 0.621 4.996 4.340 0.059 0.000 0.245 225 R C -2.534 173.778 176.300 0.020 0.000 1.168 225 R CA -2.276 53.836 56.100 0.020 0.000 1.096 225 R CB -0.409 29.906 30.300 0.025 0.000 1.259 225 R HN 0.108 nan 8.270 nan 0.000 0.518 226 P HA 0.223 nan 4.420 nan 0.000 0.272 226 P C -0.584 176.761 177.300 0.074 0.000 1.223 226 P CA 0.002 63.115 63.100 0.020 0.000 0.784 226 P CB 0.481 32.151 31.700 -0.049 0.000 0.923 227 I N 1.851 122.492 120.570 0.118 0.000 2.474 227 I HA 0.303 4.508 4.170 0.059 0.000 0.294 227 I C 0.014 176.289 176.117 0.263 0.000 1.005 227 I CA -0.674 60.722 61.300 0.160 0.000 1.113 227 I CB 1.440 39.510 38.000 0.118 0.000 1.289 227 I HN 0.392 nan 8.210 nan 0.000 0.436 228 H N 6.193 125.371 119.070 0.180 0.000 2.551 228 H HA 0.485 5.074 4.556 0.054 0.000 0.321 228 H C -1.418 174.001 175.328 0.152 0.000 1.028 228 H CA -0.616 55.565 56.048 0.222 0.000 1.215 228 H CB 1.380 31.299 29.762 0.262 0.000 1.414 228 H HN 0.378 nan 8.280 nan 0.000 0.480 229 L N 4.687 125.710 121.223 -0.334 0.000 2.264 229 L HA 0.370 4.745 4.340 0.059 0.000 0.287 229 L C -0.477 176.171 176.870 -0.370 0.000 1.039 229 L CA 0.045 54.746 54.840 -0.230 0.000 0.829 229 L CB 1.004 43.000 42.059 -0.105 0.000 1.211 229 L HN 0.589 nan 8.230 nan 0.000 0.427 230 S N 5.420 120.939 115.700 -0.301 0.000 2.466 230 S HA 0.386 4.892 4.470 0.059 0.000 0.313 230 S C -0.761 173.600 174.600 -0.399 0.000 1.078 230 S CA -0.427 57.559 58.200 -0.357 0.000 1.115 230 S CB -0.357 62.541 63.200 -0.504 0.000 1.006 230 S HN 0.411 nan 8.310 nan 0.000 0.487 231 F N 4.368 124.097 119.950 -0.367 0.000 2.371 231 F HA 0.371 4.934 4.527 0.061 0.000 0.363 231 F C 0.141 175.727 175.800 -0.357 0.000 1.122 231 F CA -1.302 56.516 58.000 -0.304 0.000 1.129 231 F CB 0.861 39.729 39.000 -0.221 0.000 1.173 231 F HN 0.392 nan 8.300 nan 0.000 0.489 232 D N 5.561 125.832 120.400 -0.213 0.000 2.428 232 D HA 0.032 4.708 4.640 0.059 0.000 0.221 232 D C 1.188 177.558 176.300 0.117 0.000 1.123 232 D CA 0.088 53.986 54.000 -0.169 0.000 0.869 232 D CB 1.291 41.999 40.800 -0.153 0.000 1.032 232 D HN 0.469 nan 8.370 nan 0.000 0.506 233 V N 4.192 124.224 119.914 0.196 0.000 2.842 233 V HA -0.263 3.892 4.120 0.059 0.000 0.267 233 V C 1.516 177.723 176.094 0.189 0.000 1.144 233 V CA 2.013 64.444 62.300 0.218 0.000 1.156 233 V CB -0.253 31.627 31.823 0.095 0.000 0.731 233 V HN 0.550 nan 8.190 nan 0.000 0.509 234 E N -0.700 119.589 120.200 0.148 0.000 2.478 234 E HA 0.057 4.442 4.350 0.059 0.000 0.194 234 E C 2.062 178.734 176.600 0.119 0.000 1.045 234 E CA 0.538 57.027 56.400 0.147 0.000 0.868 234 E CB -0.106 29.706 29.700 0.187 0.000 0.885 234 E HN 0.676 nan 8.360 nan 0.000 0.505 235 G N 0.907 109.764 108.800 0.095 0.000 2.598 235 G HA2 -0.041 3.954 3.960 0.059 0.000 0.215 235 G HA3 -0.041 3.954 3.960 0.059 0.000 0.215 235 G C 0.695 175.640 174.900 0.075 0.000 1.131 235 G CA 0.175 45.289 45.100 0.023 0.000 0.785 235 G HN 0.019 nan 8.290 nan 0.000 0.539 236 L N 0.037 121.357 121.223 0.160 0.000 2.375 236 L HA 0.318 4.693 4.340 0.059 0.000 0.268 236 L C 0.037 177.048 176.870 0.234 0.000 1.058 236 L CA -1.073 53.884 54.840 0.195 0.000 0.803 236 L CB 1.298 43.496 42.059 0.232 0.000 1.212 236 L HN -0.005 nan 8.230 nan 0.000 0.451 237 D N 1.651 122.253 120.400 0.337 0.000 2.443 237 D HA 0.025 4.700 4.640 0.059 0.000 0.239 237 D C -1.793 174.639 176.300 0.220 0.000 1.136 237 D CA -1.234 52.927 54.000 0.269 0.000 0.879 237 D CB 1.887 42.861 40.800 0.291 0.000 1.195 237 D HN 0.213 nan 8.370 nan 0.000 0.443 238 P HA -0.179 nan 4.420 nan 0.000 0.218 238 P C 1.573 178.871 177.300 -0.002 0.000 1.146 238 P CA 0.504 63.641 63.100 0.061 0.000 0.820 238 P CB 0.293 32.015 31.700 0.036 0.000 0.778 239 V N -1.872 117.974 119.914 -0.112 0.000 2.392 239 V HA -0.246 3.909 4.120 0.059 0.000 0.249 239 V C 1.899 177.784 176.094 -0.348 0.000 1.059 239 V CA 1.898 64.013 62.300 -0.308 0.000 1.051 239 V CB -1.003 30.489 31.823 -0.551 0.000 0.658 239 V HN 0.021 nan 8.190 nan 0.000 0.455 240 F N 0.334 120.316 119.950 0.054 0.000 2.317 240 F HA 0.056 4.617 4.527 0.057 0.000 0.293 240 F C 1.584 177.429 175.800 0.076 0.000 1.085 240 F CA 1.149 59.194 58.000 0.074 0.000 1.390 240 F CB -0.485 38.602 39.000 0.145 0.000 1.077 240 F HN 0.226 nan 8.300 nan 0.000 0.517 241 T N -1.848 112.853 114.554 0.245 0.000 3.401 241 T HA 0.277 4.662 4.350 0.059 0.000 0.341 241 T C -1.972 172.792 174.700 0.107 0.000 1.674 241 T CA -1.856 60.342 62.100 0.164 0.000 1.600 241 T CB 0.893 69.866 68.868 0.174 0.000 0.974 241 T HN -0.121 nan 8.240 nan 0.000 0.672 242 P HA -0.036 nan 4.420 nan 0.000 0.214 242 P C 0.983 178.311 177.300 0.048 0.000 1.162 242 P CA 0.793 63.919 63.100 0.044 0.000 0.879 242 P CB -0.156 31.555 31.700 0.018 0.000 0.786 243 A N 1.086 123.933 122.820 0.046 0.000 3.076 243 A HA 0.274 4.629 4.320 0.059 0.000 0.269 243 A C 0.430 178.046 177.584 0.053 0.000 1.916 243 A CA 0.316 52.379 52.037 0.043 0.000 1.492 243 A CB -1.614 17.408 19.000 0.036 0.000 1.000 243 A HN 0.363 nan 8.150 nan 0.000 0.615 244 T N -2.915 111.675 114.554 0.061 0.000 2.887 244 T HA 0.613 4.998 4.350 0.059 0.000 0.292 244 T C 1.209 175.954 174.700 0.075 0.000 1.087 244 T CA -0.062 62.082 62.100 0.074 0.000 1.009 244 T CB 1.648 70.573 68.868 0.095 0.000 1.203 244 T HN 0.322 nan 8.240 nan 0.000 0.518 245 G N -0.035 108.818 108.800 0.089 0.000 2.453 245 G HA2 0.214 4.209 3.960 0.059 0.000 0.215 245 G HA3 0.214 4.209 3.960 0.059 0.000 0.215 245 G C 0.419 175.379 174.900 0.100 0.000 1.147 245 G CA 0.211 45.365 45.100 0.089 0.000 0.802 245 G HN 0.741 nan 8.290 nan 0.000 0.535 246 T N 2.855 117.482 114.554 0.122 0.000 3.410 246 T HA 0.364 4.749 4.350 0.059 0.000 0.328 246 T C -2.789 172.024 174.700 0.188 0.000 1.567 246 T CA -0.919 61.268 62.100 0.144 0.000 1.626 246 T CB 2.153 71.084 68.868 0.105 0.000 0.939 246 T HN 0.079 nan 8.240 nan 0.000 0.656 247 P HA 0.384 nan 4.420 nan 0.000 0.271 247 P C -0.792 176.566 177.300 0.097 0.000 1.216 247 P CA -0.292 62.874 63.100 0.110 0.000 0.776 247 P CB 1.364 33.109 31.700 0.076 0.000 0.881 248 V N 3.755 123.709 119.914 0.067 0.000 2.567 248 V HA 0.114 4.270 4.120 0.059 0.000 0.298 248 V C 0.714 176.818 176.094 0.016 0.000 1.047 248 V CA -0.890 61.424 62.300 0.023 0.000 0.880 248 V CB 1.836 33.629 31.823 -0.051 0.000 1.009 248 V HN 0.552 nan 8.190 nan 0.000 0.429 249 V N 2.519 122.443 119.914 0.017 0.000 3.432 249 V HA 0.697 4.852 4.120 0.059 0.000 0.304 249 V C 1.223 177.328 176.094 0.018 0.000 1.107 249 V CA 0.724 63.036 62.300 0.020 0.000 1.153 249 V CB 0.519 32.349 31.823 0.011 0.000 1.072 249 V HN 2.067 nan 8.190 nan 0.000 0.485 250 G N 1.245 110.064 108.800 0.032 0.000 2.272 250 G HA2 0.071 4.066 3.960 0.059 0.000 0.280 250 G HA3 0.071 4.066 3.960 0.059 0.000 0.280 250 G C 0.361 175.285 174.900 0.040 0.000 1.067 250 G CA 0.366 45.487 45.100 0.034 0.000 0.902 250 G HN 1.907 nan 8.290 nan 0.000 0.500 251 G N -1.364 107.477 108.800 0.068 0.000 2.887 251 G HA2 0.753 4.748 3.960 0.059 0.000 0.277 251 G HA3 0.753 4.748 3.960 0.059 0.000 0.277 251 G C 0.441 175.401 174.900 0.099 0.000 1.346 251 G CA -1.173 43.967 45.100 0.068 0.000 1.058 251 G HN 0.749 nan 8.290 nan 0.000 0.535 252 L N 0.897 122.164 121.223 0.073 0.000 2.573 252 L HA 0.137 4.513 4.340 0.059 0.000 0.290 252 L C 1.235 178.136 176.870 0.052 0.000 1.247 252 L CA -0.115 54.755 54.840 0.051 0.000 0.876 252 L CB 0.222 42.297 42.059 0.028 0.000 1.123 252 L HN 0.599 nan 8.230 nan 0.000 0.505 253 S N 1.220 116.895 115.700 -0.042 0.000 2.672 253 S HA 0.158 4.663 4.470 0.059 0.000 0.276 253 S C 0.707 174.954 174.600 -0.589 0.000 1.207 253 S CA -0.695 57.339 58.200 -0.276 0.000 1.002 253 S CB 0.873 64.026 63.200 -0.078 0.000 0.998 253 S HN 0.573 nan 8.310 nan 0.000 0.542 254 Y N 1.806 121.213 120.300 -1.488 0.000 2.151 254 Y HA -0.208 4.377 4.550 0.058 0.000 0.284 254 Y C 2.509 178.193 175.900 -0.360 0.000 1.166 254 Y CA 2.020 59.612 58.100 -0.847 0.000 1.163 254 Y CB -0.254 37.755 38.460 -0.751 0.000 0.974 254 Y HN 0.716 nan 8.280 nan 0.000 0.511 255 R N 0.181 120.591 120.500 -0.149 0.000 2.070 255 R HA -0.183 4.193 4.340 0.059 0.000 0.232 255 R C 2.256 178.505 176.300 -0.084 0.000 1.138 255 R CA 2.073 58.130 56.100 -0.072 0.000 0.936 255 R CB -0.414 29.882 30.300 -0.006 0.000 0.839 255 R HN 0.470 nan 8.270 nan 0.000 0.429 256 E N -0.417 119.735 120.200 -0.080 0.000 2.097 256 E HA -0.188 4.197 4.350 0.059 0.000 0.196 256 E C 2.107 178.707 176.600 0.001 0.000 1.000 256 E CA 1.200 57.586 56.400 -0.023 0.000 0.804 256 E CB -0.304 29.375 29.700 -0.035 0.000 0.740 256 E HN 0.533 nan 8.360 nan 0.000 0.454 257 G N 1.560 110.316 108.800 -0.074 0.000 2.491 257 G HA2 -0.265 3.731 3.960 0.059 0.000 0.218 257 G HA3 -0.265 3.731 3.960 0.059 0.000 0.218 257 G C 1.582 176.434 174.900 -0.080 0.000 1.180 257 G CA 0.700 45.791 45.100 -0.016 0.000 0.774 257 G HN 0.105 nan 8.290 nan 0.000 0.562 258 L N -1.058 120.024 121.223 -0.235 0.000 2.201 258 L HA -0.031 4.345 4.340 0.059 0.000 0.212 258 L C 2.565 179.390 176.870 -0.075 0.000 1.105 258 L CA 0.803 55.508 54.840 -0.226 0.000 0.775 258 L CB -0.374 41.496 42.059 -0.315 0.000 0.913 258 L HN 0.295 nan 8.230 nan 0.000 0.440 259 Y N 0.755 120.989 120.300 -0.110 0.000 2.224 259 Y HA -0.226 4.358 4.550 0.058 0.000 0.289 259 Y C 2.320 178.199 175.900 -0.035 0.000 1.146 259 Y CA 1.346 59.410 58.100 -0.059 0.000 1.182 259 Y CB -0.051 38.374 38.460 -0.057 0.000 0.983 259 Y HN 0.025 nan 8.280 nan 0.000 0.524 260 I N -0.518 120.047 120.570 -0.007 0.000 2.163 260 I HA -0.322 3.883 4.170 0.059 0.000 0.240 260 I C 2.516 178.593 176.117 -0.066 0.000 1.081 260 I CA 1.961 63.227 61.300 -0.057 0.000 1.353 260 I CB -0.903 37.110 38.000 0.021 0.000 1.054 260 I HN 0.317 nan 8.210 nan 0.000 0.407 261 T N -1.729 112.798 114.554 -0.044 0.000 2.881 261 T HA -0.171 4.215 4.350 0.059 0.000 0.270 261 T C 1.573 176.220 174.700 -0.088 0.000 1.068 261 T CA 1.291 63.341 62.100 -0.083 0.000 1.131 261 T CB -0.402 68.361 68.868 -0.177 0.000 0.871 261 T HN 0.416 nan 8.240 nan 0.000 0.479 262 E N 0.631 120.755 120.200 -0.126 0.000 2.072 262 E HA -0.082 4.304 4.350 0.059 0.000 0.190 262 E C 2.533 179.088 176.600 -0.074 0.000 0.982 262 E CA 0.892 57.238 56.400 -0.091 0.000 0.803 262 E CB -0.025 29.594 29.700 -0.136 0.000 0.755 262 E HN 0.462 nan 8.360 nan 0.000 0.453 263 E N 0.742 120.807 120.200 -0.224 0.000 2.150 263 E HA -0.123 4.262 4.350 0.059 0.000 0.193 263 E C 2.090 178.760 176.600 0.118 0.000 0.985 263 E CA 0.597 56.940 56.400 -0.095 0.000 0.814 263 E CB -0.050 29.558 29.700 -0.152 0.000 0.752 263 E HN 0.339 nan 8.360 nan 0.000 0.466 264 I N 0.292 120.949 120.570 0.145 0.000 2.252 264 I HA -0.283 3.922 4.170 0.059 0.000 0.245 264 I C 2.431 178.564 176.117 0.026 0.000 1.102 264 I CA 0.914 62.309 61.300 0.158 0.000 1.385 264 I CB -0.267 37.807 38.000 0.124 0.000 1.064 264 I HN 0.094 nan 8.210 nan 0.000 0.414 265 Y N 2.182 122.438 120.300 -0.073 0.000 2.145 265 Y HA -0.256 4.329 4.550 0.058 0.000 0.286 265 Y C 2.300 178.178 175.900 -0.037 0.000 1.145 265 Y CA 1.580 59.645 58.100 -0.059 0.000 1.148 265 Y CB -0.392 38.030 38.460 -0.063 0.000 0.981 265 Y HN -0.055 nan 8.280 nan 0.000 0.507 266 K N -0.388 119.856 120.400 -0.260 0.000 2.442 266 K HA -0.143 4.212 4.320 0.059 0.000 0.199 266 K C 1.873 178.280 176.600 -0.321 0.000 1.044 266 K CA 1.546 57.635 56.287 -0.330 0.000 0.941 266 K CB -0.273 32.152 32.500 -0.125 0.000 0.759 266 K HN 0.628 nan 8.250 nan 0.000 0.472 267 T N -3.830 110.531 114.554 -0.322 0.000 3.067 267 T HA 0.096 4.482 4.350 0.059 0.000 0.257 267 T C 1.526 176.073 174.700 -0.255 0.000 1.105 267 T CA 0.596 62.486 62.100 -0.349 0.000 1.104 267 T CB 0.219 68.777 68.868 -0.516 0.000 0.925 267 T HN 0.283 nan 8.240 nan 0.000 0.498 268 G N 1.523 110.175 108.800 -0.247 0.000 2.175 268 G HA2 -0.241 3.754 3.960 0.059 0.000 0.265 268 G HA3 -0.241 3.754 3.960 0.059 0.000 0.265 268 G C 0.567 175.429 174.900 -0.064 0.000 0.979 268 G CA 0.603 45.609 45.100 -0.157 0.000 0.663 268 G HN 0.607 nan 8.290 nan 0.000 0.533 269 L N -0.367 120.810 121.223 -0.077 0.000 2.700 269 L HA 0.410 4.785 4.340 0.059 0.000 0.234 269 L C 1.131 178.010 176.870 0.016 0.000 1.156 269 L CA -0.682 54.138 54.840 -0.034 0.000 0.946 269 L CB 0.221 42.243 42.059 -0.062 0.000 1.216 269 L HN 0.231 nan 8.230 nan 0.000 0.493 270 L N -0.337 120.911 121.223 0.041 0.000 2.534 270 L HA -0.017 4.358 4.340 0.059 0.000 0.271 270 L C 1.152 178.075 176.870 0.089 0.000 1.178 270 L CA 0.869 55.749 54.840 0.068 0.000 0.907 270 L CB 1.158 43.254 42.059 0.062 0.000 1.164 270 L HN -0.041 nan 8.230 nan 0.000 0.482 271 S N 2.475 118.225 115.700 0.083 0.000 2.599 271 S HA 0.494 4.999 4.470 0.059 0.000 0.236 271 S C 0.399 174.923 174.600 -0.126 0.000 1.077 271 S CA 0.341 58.543 58.200 0.004 0.000 0.906 271 S CB 0.170 63.434 63.200 0.107 0.000 0.804 271 S HN 0.870 nan 8.310 nan 0.000 0.497 272 G N 0.761 109.565 108.800 0.007 0.000 2.733 272 G HA2 0.614 4.609 3.960 0.059 0.000 0.297 272 G HA3 0.614 4.609 3.960 0.059 0.000 0.297 272 G C -2.015 172.859 174.900 -0.044 0.000 1.422 272 G CA -0.470 44.645 45.100 0.025 0.000 0.942 272 G HN 0.292 nan 8.290 nan 0.000 0.510 273 L N 0.751 121.953 121.223 -0.036 0.000 2.354 273 L HA 0.656 5.032 4.340 0.059 0.000 0.264 273 L C -1.294 175.533 176.870 -0.072 0.000 1.008 273 L CA -1.043 53.722 54.840 -0.124 0.000 0.819 273 L CB 2.671 44.688 42.059 -0.071 0.000 1.339 273 L HN 0.417 nan 8.230 nan 0.000 0.420 274 D N 4.165 124.497 120.400 -0.113 0.000 2.686 274 D HA 0.341 5.016 4.640 0.059 0.000 0.249 274 D C -0.731 175.523 176.300 -0.077 0.000 1.260 274 D CA -0.213 53.752 54.000 -0.059 0.000 0.910 274 D CB 2.572 43.340 40.800 -0.053 0.000 1.323 274 D HN 0.155 nan 8.370 nan 0.000 0.561 275 I N 3.424 123.958 120.570 -0.060 0.000 2.442 275 I HA 0.237 4.442 4.170 0.059 0.000 0.279 275 I C 0.034 176.115 176.117 -0.061 0.000 1.081 275 I CA -0.275 60.980 61.300 -0.075 0.000 1.197 275 I CB 0.024 37.975 38.000 -0.082 0.000 1.394 275 I HN 0.171 nan 8.210 nan 0.000 0.488 276 M N 4.090 123.621 119.600 -0.114 0.000 2.598 276 M HA 0.470 4.986 4.480 0.059 0.000 0.317 276 M C 0.813 177.065 176.300 -0.080 0.000 1.201 276 M CA -0.262 54.963 55.300 -0.124 0.000 0.971 276 M CB 1.361 33.779 32.600 -0.303 0.000 1.657 276 M HN 0.278 nan 8.290 nan 0.000 0.470 277 E N -1.308 118.885 120.200 -0.012 0.000 4.028 277 E HA -0.112 4.273 4.350 0.059 0.000 0.343 277 E C -0.720 175.908 176.600 0.047 0.000 0.700 277 E CA 0.326 56.749 56.400 0.037 0.000 1.288 277 E CB -1.886 27.838 29.700 0.041 0.000 1.677 277 E HN 0.547 nan 8.360 nan 0.000 0.424 278 V N 2.511 122.446 119.914 0.034 0.000 2.446 278 V HA 0.078 4.233 4.120 0.059 0.000 0.276 278 V C 0.858 176.976 176.094 0.040 0.000 1.030 278 V CA 0.242 62.564 62.300 0.038 0.000 1.033 278 V CB 0.831 32.670 31.823 0.026 0.000 0.993 278 V HN 0.132 nan 8.190 nan 0.000 0.477 279 N N 7.600 126.325 118.700 0.042 0.000 2.898 279 N HA 0.322 5.097 4.740 0.059 0.000 0.245 279 N C -1.817 173.712 175.510 0.030 0.000 1.185 279 N CA -2.056 51.016 53.050 0.036 0.000 0.879 279 N CB 1.743 40.253 38.487 0.038 0.000 1.157 279 N HN 0.228 nan 8.380 nan 0.000 0.503 280 P HA -0.192 nan 4.420 nan 0.000 0.219 280 P C 1.085 178.396 177.300 0.019 0.000 1.149 280 P CA 1.734 64.847 63.100 0.023 0.000 0.835 280 P CB 0.200 31.913 31.700 0.022 0.000 0.778 281 T N -4.630 109.935 114.554 0.018 0.000 3.067 281 T HA 0.053 4.438 4.350 0.059 0.000 0.257 281 T C 1.409 176.118 174.700 0.015 0.000 1.105 281 T CA 0.374 62.483 62.100 0.014 0.000 1.104 281 T CB -0.867 68.007 68.868 0.011 0.000 0.925 281 T HN 0.080 nan 8.240 nan 0.000 0.498 282 L N 1.585 122.820 121.223 0.019 0.000 2.645 282 L HA 0.334 4.709 4.340 0.059 0.000 0.235 282 L C 1.374 178.256 176.870 0.020 0.000 1.150 282 L CA -0.484 54.368 54.840 0.020 0.000 0.911 282 L CB -0.556 41.520 42.059 0.028 0.000 1.077 282 L HN 0.344 nan 8.230 nan 0.000 0.438 283 G N 0.046 108.856 108.800 0.017 0.000 2.364 283 G HA2 0.123 4.118 3.960 0.059 0.000 0.267 283 G HA3 0.123 4.118 3.960 0.059 0.000 0.267 283 G C 0.641 175.547 174.900 0.009 0.000 1.233 283 G CA -0.423 44.686 45.100 0.015 0.000 0.885 283 G HN 0.209 nan 8.290 nan 0.000 0.490 284 K N 0.405 120.809 120.400 0.007 0.000 2.515 284 K HA 0.015 4.370 4.320 0.059 0.000 0.196 284 K C 0.849 177.449 176.600 0.001 0.000 1.038 284 K CA 1.054 57.343 56.287 0.003 0.000 0.967 284 K CB -0.065 32.435 32.500 0.001 0.000 0.780 284 K HN 0.724 nan 8.250 nan 0.000 0.483 285 T N -5.184 109.370 114.554 0.001 0.000 2.827 285 T HA 0.147 4.532 4.350 0.059 0.000 0.328 285 T C -2.741 171.960 174.700 0.001 0.000 1.598 285 T CA -1.446 60.654 62.100 -0.001 0.000 1.043 285 T CB 1.731 70.597 68.868 -0.005 0.000 1.447 285 T HN -0.350 nan 8.240 nan 0.000 0.491 286 P HA -0.181 nan 4.420 nan 0.000 0.216 286 P C 1.554 178.855 177.300 0.002 0.000 1.157 286 P CA 1.778 64.879 63.100 0.002 0.000 0.880 286 P CB 0.123 31.824 31.700 0.001 0.000 0.791 287 E N 1.019 121.217 120.200 -0.002 0.000 2.048 287 E HA -0.272 4.113 4.350 0.059 0.000 0.202 287 E C 1.823 178.422 176.600 -0.002 0.000 1.021 287 E CA 2.033 58.430 56.400 -0.005 0.000 0.825 287 E CB -1.230 28.463 29.700 -0.012 0.000 0.756 287 E HN 0.285 nan 8.360 nan 0.000 0.454 288 E N -0.190 120.009 120.200 -0.002 0.000 2.114 288 E HA -0.197 4.189 4.350 0.059 0.000 0.199 288 E C 2.281 178.890 176.600 0.015 0.000 1.008 288 E CA 1.722 58.125 56.400 0.004 0.000 0.810 288 E CB -0.184 29.518 29.700 0.003 0.000 0.739 288 E HN 0.255 nan 8.360 nan 0.000 0.456 289 V N 1.174 121.097 119.914 0.015 0.000 2.283 289 V HA -0.203 3.953 4.120 0.059 0.000 0.243 289 V C 2.392 178.498 176.094 0.020 0.000 1.039 289 V CA 2.109 64.421 62.300 0.020 0.000 1.016 289 V CB -0.799 31.034 31.823 0.017 0.000 0.650 289 V HN 0.290 nan 8.190 nan 0.000 0.449 290 T N -0.182 114.381 114.554 0.014 0.000 2.720 290 T HA -0.267 4.118 4.350 0.059 0.000 0.268 290 T C 2.023 176.734 174.700 0.018 0.000 1.037 290 T CA 1.866 63.974 62.100 0.013 0.000 1.144 290 T CB -0.299 68.573 68.868 0.006 0.000 0.864 290 T HN 0.355 nan 8.240 nan 0.000 0.444 291 R N 0.431 120.941 120.500 0.017 0.000 2.080 291 R HA -0.137 4.238 4.340 0.059 0.000 0.236 291 R C 2.534 178.868 176.300 0.055 0.000 1.137 291 R CA 1.905 58.020 56.100 0.025 0.000 0.943 291 R CB -0.620 29.689 30.300 0.015 0.000 0.846 291 R HN 0.315 nan 8.270 nan 0.000 0.431 292 T N 0.472 115.059 114.554 0.055 0.000 2.674 292 T HA -0.107 4.278 4.350 0.059 0.000 0.265 292 T C 1.849 176.581 174.700 0.054 0.000 1.039 292 T CA 1.573 63.715 62.100 0.069 0.000 1.150 292 T CB -0.215 68.688 68.868 0.058 0.000 0.864 292 T HN 0.051 nan 8.240 nan 0.000 0.427 293 V N 2.727 122.663 119.914 0.037 0.000 2.469 293 V HA -0.189 3.966 4.120 0.059 0.000 0.251 293 V C 2.336 178.444 176.094 0.024 0.000 1.064 293 V CA 1.476 63.790 62.300 0.024 0.000 1.066 293 V CB -0.605 31.230 31.823 0.020 0.000 0.667 293 V HN 0.482 nan 8.190 nan 0.000 0.461 294 N N 0.107 118.829 118.700 0.037 0.000 2.250 294 N HA -0.108 4.667 4.740 0.059 0.000 0.181 294 N C 2.119 177.677 175.510 0.079 0.000 1.017 294 N CA 1.806 54.882 53.050 0.044 0.000 0.866 294 N CB -0.368 38.141 38.487 0.037 0.000 0.985 294 N HN 0.643 nan 8.380 nan 0.000 0.429 295 T N -0.924 113.705 114.554 0.126 0.000 2.995 295 T HA 0.154 4.539 4.350 0.059 0.000 0.269 295 T C 1.884 176.586 174.700 0.003 0.000 1.091 295 T CA 0.955 63.184 62.100 0.215 0.000 1.128 295 T CB 0.017 69.105 68.868 0.368 0.000 0.891 295 T HN 0.120 nan 8.240 nan 0.000 0.492 296 A N 1.122 123.927 122.820 -0.025 0.000 1.840 296 A HA 0.143 4.498 4.320 0.059 0.000 0.214 296 A C 2.585 180.094 177.584 -0.124 0.000 1.198 296 A CA 1.492 53.462 52.037 -0.112 0.000 0.608 296 A CB -1.102 17.862 19.000 -0.061 0.000 0.839 296 A HN 0.400 nan 8.150 nan 0.000 0.443 297 V N 0.143 120.022 119.914 -0.059 0.000 2.453 297 V HA -0.288 3.867 4.120 0.059 0.000 0.252 297 V C 2.991 179.045 176.094 -0.067 0.000 1.068 297 V CA 2.016 64.287 62.300 -0.049 0.000 1.070 297 V CB -1.184 30.631 31.823 -0.014 0.000 0.664 297 V HN 0.625 nan 8.190 nan 0.000 0.461 298 A N -0.473 122.312 122.820 -0.058 0.000 1.897 298 A HA -0.089 4.266 4.320 0.059 0.000 0.215 298 A C 2.186 179.659 177.584 -0.184 0.000 1.181 298 A CA 1.467 53.463 52.037 -0.068 0.000 0.620 298 A CB -0.435 18.587 19.000 0.035 0.000 0.821 298 A HN 0.493 nan 8.150 nan 0.000 0.443 299 L N -0.554 120.500 121.223 -0.281 0.000 2.083 299 L HA -0.161 4.215 4.340 0.059 0.000 0.209 299 L C 2.775 179.422 176.870 -0.372 0.000 1.083 299 L CA 1.661 56.253 54.840 -0.413 0.000 0.752 299 L CB -0.906 40.753 42.059 -0.667 0.000 0.899 299 L HN 0.363 nan 8.230 nan 0.000 0.433 300 T N 0.449 114.824 114.554 -0.300 0.000 2.643 300 T HA -0.192 4.194 4.350 0.059 0.000 0.264 300 T C 1.944 176.500 174.700 -0.241 0.000 1.045 300 T CA 1.307 63.248 62.100 -0.264 0.000 1.155 300 T CB -0.413 68.387 68.868 -0.113 0.000 0.863 300 T HN 0.183 nan 8.240 nan 0.000 0.420 301 L N 1.074 122.228 121.223 -0.116 0.000 2.197 301 L HA -0.166 4.209 4.340 0.059 0.000 0.215 301 L C 2.811 179.583 176.870 -0.163 0.000 1.095 301 L CA 0.977 55.779 54.840 -0.065 0.000 0.764 301 L CB -0.602 41.427 42.059 -0.050 0.000 0.897 301 L HN 0.270 nan 8.230 nan 0.000 0.436 302 S N -0.950 114.612 115.700 -0.229 0.000 2.355 302 S HA -0.185 4.321 4.470 0.059 0.000 0.222 302 S C 2.105 176.513 174.600 -0.319 0.000 1.031 302 S CA 1.368 59.417 58.200 -0.252 0.000 0.993 302 S CB -0.258 62.799 63.200 -0.238 0.000 0.859 302 S HN 0.554 nan 8.310 nan 0.000 0.453 303 C N 0.886 119.927 119.300 -0.432 0.000 2.409 303 C HA 0.045 4.541 4.460 0.059 0.000 0.284 303 C C 1.076 175.727 174.990 -0.564 0.000 1.354 303 C CA 0.218 58.911 59.018 -0.541 0.000 1.787 303 C CB -1.707 25.491 27.740 -0.903 0.000 1.900 303 C HN 0.568 nan 8.230 nan 0.000 0.520 304 F N 0.490 120.270 119.950 -0.283 0.000 2.963 304 F HA 0.500 5.062 4.527 0.059 0.000 0.321 304 F C 1.298 176.823 175.800 -0.458 0.000 1.234 304 F CA 0.181 57.956 58.000 -0.375 0.000 1.296 304 F CB -0.429 38.264 39.000 -0.512 0.000 0.981 304 F HN 0.304 nan 8.300 nan 0.000 0.507 305 G N -0.423 107.716 108.800 -1.101 0.000 3.700 305 G HA2 -0.264 3.731 3.960 0.059 0.000 0.211 305 G HA3 -0.264 3.731 3.960 0.059 0.000 0.211 305 G C 0.404 174.959 174.900 -0.576 0.000 1.777 305 G CA -0.373 44.075 45.100 -1.087 0.000 1.460 305 G HN 0.107 nan 8.290 nan 0.000 0.615 306 T N 3.722 118.109 114.554 -0.278 0.000 2.276 306 T HA 0.181 4.566 4.350 0.059 0.000 0.202 306 T C 0.409 175.025 174.700 -0.141 0.000 1.117 306 T CA 1.498 63.506 62.100 -0.153 0.000 1.808 306 T CB -0.320 68.483 68.868 -0.109 0.000 1.045 306 T HN 0.529 nan 8.240 nan 0.000 0.441 307 K N 2.845 123.199 120.400 -0.077 0.000 2.110 307 K HA 0.329 4.684 4.320 0.059 0.000 0.263 307 K C 1.343 177.940 176.600 -0.004 0.000 0.975 307 K CA -0.940 55.332 56.287 -0.025 0.000 0.895 307 K CB 1.250 33.764 32.500 0.023 0.000 1.060 307 K HN 0.375 nan 8.250 nan 0.000 0.448 308 R N 1.245 121.753 120.500 0.012 0.000 2.189 308 R HA -0.129 4.246 4.340 0.059 0.000 0.218 308 R C 1.543 177.862 176.300 0.032 0.000 1.074 308 R CA 1.372 57.488 56.100 0.025 0.000 0.991 308 R CB 0.133 30.456 30.300 0.040 0.000 0.883 308 R HN 0.706 nan 8.270 nan 0.000 0.457 309 E N -0.228 119.994 120.200 0.038 0.000 2.427 309 E HA 0.080 4.465 4.350 0.059 0.000 0.196 309 E C 0.526 177.146 176.600 0.032 0.000 1.028 309 E CA 0.474 56.898 56.400 0.039 0.000 0.864 309 E CB 0.298 30.027 29.700 0.049 0.000 0.813 309 E HN 0.199 nan 8.360 nan 0.000 0.514 310 G N 0.313 109.131 108.800 0.030 0.000 2.459 310 G HA2 -0.047 3.948 3.960 0.059 0.000 0.685 310 G HA3 -0.047 3.948 3.960 0.059 0.000 0.685 310 G C -1.746 173.181 174.900 0.046 0.000 1.303 310 G CA -0.620 44.496 45.100 0.027 0.000 0.907 310 G HN 0.114 nan 8.290 nan 0.000 0.632 311 N N 0.784 119.509 118.700 0.042 0.000 2.397 311 N HA 0.468 5.244 4.740 0.059 0.000 0.291 311 N C -0.940 174.622 175.510 0.087 0.000 1.065 311 N CA -0.643 52.438 53.050 0.051 0.000 0.884 311 N CB 1.822 40.315 38.487 0.010 0.000 1.551 311 N HN 0.899 nan 8.380 nan 0.000 0.487 312 H N -0.700 118.393 119.070 0.038 0.000 2.572 312 H HA 0.427 5.018 4.556 0.059 0.000 0.359 312 H C -0.883 174.561 175.328 0.193 0.000 1.134 312 H CA -0.595 55.517 56.048 0.107 0.000 1.187 312 H CB 1.983 31.803 29.762 0.097 0.000 1.597 312 H HN 0.212 nan 8.280 nan 0.000 0.524 313 K N 3.636 124.203 120.400 0.278 0.000 2.379 313 K HA 0.211 4.566 4.320 0.059 0.000 0.284 313 K C -2.361 174.283 176.600 0.073 0.000 1.044 313 K CA -1.442 54.905 56.287 0.101 0.000 0.974 313 K CB 0.469 33.039 32.500 0.117 0.000 0.962 313 K HN 0.440 nan 8.250 nan 0.000 0.474 314 P HA -0.052 nan 4.420 nan 0.000 0.268 314 P C -0.714 176.594 177.300 0.012 0.000 1.208 314 P CA 0.343 63.441 63.100 -0.003 0.000 0.777 314 P CB 0.490 32.167 31.700 -0.039 0.000 0.875 315 E N -2.202 118.015 120.200 0.028 0.000 3.801 315 E HA -0.166 4.219 4.350 0.059 0.000 0.319 315 E C -0.582 175.994 176.600 -0.041 0.000 0.784 315 E CA 0.982 57.380 56.400 -0.002 0.000 1.183 315 E CB -1.757 27.934 29.700 -0.016 0.000 1.601 315 E HN 0.465 nan 8.360 nan 0.000 0.441 316 T N 0.839 115.352 114.554 -0.069 0.000 2.779 316 T HA 0.307 4.693 4.350 0.059 0.000 0.280 316 T C -0.656 173.889 174.700 -0.258 0.000 0.987 316 T CA -0.665 61.301 62.100 -0.223 0.000 0.966 316 T CB 1.459 70.076 68.868 -0.417 0.000 0.933 316 T HN 0.084 nan 8.240 nan 0.000 0.442 317 D N 1.620 121.903 120.400 -0.196 0.000 2.380 317 D HA 0.176 4.851 4.640 0.059 0.000 0.230 317 D C 0.017 176.242 176.300 -0.125 0.000 1.154 317 D CA -0.454 53.487 54.000 -0.099 0.000 0.859 317 D CB 0.318 41.093 40.800 -0.042 0.000 1.045 317 D HN 0.488 nan 8.370 nan 0.000 0.495 318 Y N 2.691 122.991 120.300 0.000 0.000 2.619 318 Y HA 0.156 4.741 4.550 0.059 0.000 0.308 318 Y C 0.445 176.340 175.900 -0.007 0.000 1.192 318 Y CA 0.181 58.280 58.100 -0.001 0.000 1.319 318 Y CB -0.122 38.332 38.460 -0.009 0.000 1.030 318 Y HN 0.312 nan 8.280 nan 0.000 0.517 319 L N 0.000 121.281 121.223 0.097 0.000 2.949 319 L HA 0.000 4.375 4.340 0.059 0.000 0.249 319 L CA 0.000 54.875 54.840 0.058 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502