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 3e6k_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVAPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.369 176.300 0.115 0.000 0.893 6 R CA 0.000 56.192 56.100 0.153 0.000 0.921 6 R CB 0.000 30.451 30.300 0.251 0.000 0.687 7 T N 1.785 116.378 114.554 0.066 0.000 2.918 7 T HA 0.446 4.843 4.350 0.079 0.000 0.302 7 T C 1.139 175.834 174.700 -0.008 0.000 1.045 7 T CA 0.168 62.279 62.100 0.017 0.000 1.114 7 T CB 1.235 70.119 68.868 0.027 0.000 0.965 7 T HN 0.143 nan 8.240 nan 0.000 0.540 8 I N 1.054 121.568 120.570 -0.093 0.000 2.525 8 I HA 0.577 4.794 4.170 0.079 0.000 0.301 8 I C 0.826 176.928 176.117 -0.025 0.000 0.992 8 I CA -0.845 60.358 61.300 -0.161 0.000 1.162 8 I CB 1.765 39.509 38.000 -0.428 0.000 1.332 8 I HN 0.756 nan 8.210 nan 0.000 0.458 9 G N 6.665 115.464 108.800 -0.001 0.000 4.138 9 G HA2 0.394 4.401 3.960 0.079 0.000 0.335 9 G HA3 0.394 4.401 3.960 0.079 0.000 0.335 9 G C -0.191 174.737 174.900 0.045 0.000 1.517 9 G CA -0.324 44.848 45.100 0.120 0.000 0.960 9 G HN 0.326 nan 8.290 nan 0.000 0.493 10 I N 1.786 122.418 120.570 0.105 0.000 2.826 10 I HA 0.008 4.225 4.170 0.079 0.000 0.295 10 I C 0.232 176.414 176.117 0.108 0.000 1.213 10 I CA 0.854 62.194 61.300 0.067 0.000 1.436 10 I CB 0.261 38.288 38.000 0.046 0.000 1.348 10 I HN 0.257 nan 8.210 nan 0.000 0.570 11 I N 5.371 125.962 120.570 0.036 0.000 2.497 11 I HA 0.308 4.526 4.170 0.079 0.000 0.284 11 I C 0.409 176.558 176.117 0.053 0.000 1.060 11 I CA -0.412 60.902 61.300 0.024 0.000 1.071 11 I CB 2.041 40.013 38.000 -0.048 0.000 1.216 11 I HN 0.611 nan 8.210 nan 0.000 0.442 12 G N 4.574 113.412 108.800 0.063 0.000 2.319 12 G HA2 0.610 4.617 3.960 0.079 0.000 0.308 12 G HA3 0.610 4.617 3.960 0.079 0.000 0.308 12 G C -0.268 174.717 174.900 0.142 0.000 1.117 12 G CA -0.343 44.807 45.100 0.082 0.000 0.903 12 G HN 0.707 nan 8.290 nan 0.000 0.436 13 A N 5.186 128.144 122.820 0.229 0.000 2.923 13 A HA 0.617 4.984 4.320 0.079 0.000 0.343 13 A C -2.011 175.855 177.584 0.471 0.000 1.199 13 A CA -1.424 50.901 52.037 0.479 0.000 0.878 13 A CB 0.871 20.085 19.000 0.357 0.000 1.104 13 A HN 0.465 nan 8.150 nan 0.000 0.483 14 P HA 0.089 nan 4.420 nan 0.000 0.238 14 P C -0.790 176.767 177.300 0.428 0.000 1.729 14 P CA 0.394 63.695 63.100 0.335 0.000 1.055 14 P CB -0.554 31.284 31.700 0.230 0.000 1.980 15 F N 1.744 121.754 119.950 0.100 0.000 2.507 15 F HA 0.452 5.027 4.527 0.079 0.000 0.327 15 F C 1.118 176.898 175.800 -0.034 0.000 1.068 15 F CA -0.449 57.507 58.000 -0.074 0.000 0.965 15 F CB 2.167 40.905 39.000 -0.437 0.000 1.192 15 F HN 0.057 nan 8.300 nan 0.000 0.476 16 S N 0.968 116.061 115.700 -1.012 0.000 2.560 16 S HA 0.133 4.651 4.470 0.079 0.000 0.281 16 S C 0.622 174.800 174.600 -0.703 0.000 1.075 16 S CA -0.422 57.408 58.200 -0.617 0.000 1.295 16 S CB -0.307 62.702 63.200 -0.319 0.000 1.156 16 S HN 0.623 nan 8.310 nan 0.000 0.627 17 K N 1.848 121.548 120.400 -1.167 0.000 2.720 17 K HA 0.123 4.491 4.320 0.079 0.000 0.206 17 K C 1.333 177.812 176.600 -0.202 0.000 1.000 17 K CA 0.596 56.564 56.287 -0.532 0.000 1.067 17 K CB -0.451 31.864 32.500 -0.307 0.000 0.861 17 K HN 0.581 nan 8.250 nan 0.000 0.492 18 G N 0.751 109.437 108.800 -0.189 0.000 3.088 18 G HA2 -0.029 3.979 3.960 0.079 0.000 0.217 18 G HA3 -0.029 3.979 3.960 0.079 0.000 0.217 18 G C 0.059 174.829 174.900 -0.215 0.000 1.159 18 G CA -0.001 45.096 45.100 -0.005 0.000 0.760 18 G HN 0.337 nan 8.290 nan 0.000 0.550 19 Q N -1.912 117.697 119.800 -0.319 0.000 2.737 19 Q HA 0.512 4.899 4.340 0.079 0.000 0.307 19 Q C -2.660 173.205 176.000 -0.226 0.000 0.905 19 Q CA -1.383 54.155 55.803 -0.442 0.000 0.753 19 Q CB 0.924 29.156 28.738 -0.844 0.000 1.463 19 Q HN -0.125 nan 8.270 nan 0.000 0.455 20 P HA -0.032 nan 4.420 nan 0.000 0.208 20 P C -0.705 176.547 177.300 -0.081 0.000 1.203 20 P CA 0.800 63.845 63.100 -0.092 0.000 0.920 20 P CB 0.071 31.738 31.700 -0.055 0.000 0.769 21 R N -0.230 120.233 120.500 -0.062 0.000 2.566 21 R HA 0.210 4.597 4.340 0.079 0.000 0.273 21 R C 1.423 177.686 176.300 -0.063 0.000 0.981 21 R CA 0.871 56.945 56.100 -0.043 0.000 1.091 21 R CB -0.386 29.903 30.300 -0.018 0.000 0.924 21 R HN 0.257 nan 8.270 nan 0.000 0.411 22 G N 1.136 109.905 108.800 -0.053 0.000 3.192 22 G HA2 0.014 4.021 3.960 0.079 0.000 0.239 22 G HA3 0.014 4.021 3.960 0.079 0.000 0.239 22 G C 1.058 175.930 174.900 -0.046 0.000 1.084 22 G CA 0.131 45.189 45.100 -0.069 0.000 0.784 22 G HN 0.707 nan 8.290 nan 0.000 0.540 23 G N 0.457 109.244 108.800 -0.022 0.000 2.776 23 G HA2 0.012 4.020 3.960 0.079 0.000 0.209 23 G HA3 0.012 4.020 3.960 0.079 0.000 0.209 23 G C 1.427 176.328 174.900 0.003 0.000 1.145 23 G CA 0.756 45.853 45.100 -0.006 0.000 0.791 23 G HN 0.304 nan 8.290 nan 0.000 0.530 24 V N 1.126 121.036 119.914 -0.006 0.000 2.759 24 V HA -0.092 4.076 4.120 0.079 0.000 0.256 24 V C 2.621 178.729 176.094 0.022 0.000 1.080 24 V CA 2.298 64.604 62.300 0.011 0.000 1.101 24 V CB -0.138 31.691 31.823 0.009 0.000 0.698 24 V HN 0.772 nan 8.190 nan 0.000 0.477 25 E N -0.530 119.676 120.200 0.009 0.000 2.347 25 E HA -0.172 4.226 4.350 0.079 0.000 0.196 25 E C 1.203 177.842 176.600 0.065 0.000 1.008 25 E CA 0.865 57.296 56.400 0.052 0.000 0.852 25 E CB -0.204 29.520 29.700 0.039 0.000 0.783 25 E HN 0.688 nan 8.360 nan 0.000 0.505 26 E N 0.711 120.936 120.200 0.041 0.000 2.304 26 E HA 0.123 4.521 4.350 0.079 0.000 0.212 26 E C 0.867 177.489 176.600 0.037 0.000 1.185 26 E CA -0.107 56.316 56.400 0.039 0.000 1.326 26 E CB 0.705 30.421 29.700 0.027 0.000 1.283 26 E HN 0.441 nan 8.360 nan 0.000 0.440 27 G N 1.194 110.021 108.800 0.046 0.000 2.559 27 G HA2 -0.035 3.972 3.960 0.079 0.000 0.209 27 G HA3 -0.035 3.972 3.960 0.079 0.000 0.209 27 G C -0.936 173.987 174.900 0.039 0.000 1.151 27 G CA 0.004 45.128 45.100 0.040 0.000 0.824 27 G HN 0.162 nan 8.290 nan 0.000 0.543 28 P HA -0.019 nan 4.420 nan 0.000 0.226 28 P C 1.638 178.957 177.300 0.031 0.000 1.146 28 P CA 1.297 64.425 63.100 0.046 0.000 0.773 28 P CB 0.082 31.821 31.700 0.065 0.000 0.772 29 T N -0.931 113.641 114.554 0.031 0.000 2.755 29 T HA -0.080 4.318 4.350 0.079 0.000 0.251 29 T C 1.834 176.544 174.700 0.017 0.000 1.044 29 T CA 1.614 63.727 62.100 0.022 0.000 1.154 29 T CB -1.106 67.776 68.868 0.022 0.000 0.866 29 T HN -0.052 nan 8.240 nan 0.000 0.416 30 V N 1.494 121.420 119.914 0.019 0.000 2.324 30 V HA -0.182 3.985 4.120 0.079 0.000 0.250 30 V C 2.420 178.521 176.094 0.013 0.000 1.060 30 V CA 1.655 63.966 62.300 0.017 0.000 1.042 30 V CB -1.503 30.332 31.823 0.020 0.000 0.650 30 V HN 0.350 nan 8.190 nan 0.000 0.450 31 L N -0.799 120.431 121.223 0.012 0.000 1.976 31 L HA -0.092 4.295 4.340 0.079 0.000 0.209 31 L C 3.108 179.980 176.870 0.002 0.000 1.071 31 L CA 1.898 56.741 54.840 0.006 0.000 0.746 31 L CB -0.706 41.355 42.059 0.004 0.000 0.890 31 L HN 0.164 nan 8.230 nan 0.000 0.432 32 R N 0.906 121.408 120.500 0.004 0.000 2.103 32 R HA -0.220 4.167 4.340 0.079 0.000 0.242 32 R C 2.286 178.585 176.300 -0.003 0.000 1.142 32 R CA 2.104 58.204 56.100 -0.001 0.000 0.960 32 R CB -0.352 29.950 30.300 0.003 0.000 0.858 32 R HN 0.507 nan 8.270 nan 0.000 0.439 33 K N -0.558 119.843 120.400 0.002 0.000 2.296 33 K HA 0.112 4.480 4.320 0.079 0.000 0.200 33 K C 1.877 178.478 176.600 0.001 0.000 1.048 33 K CA 1.135 57.422 56.287 0.001 0.000 0.966 33 K CB -0.026 32.476 32.500 0.004 0.000 0.754 33 K HN -0.002 nan 8.250 nan 0.000 0.466 34 A N 1.297 124.119 122.820 0.003 0.000 2.067 34 A HA 0.140 4.507 4.320 0.079 0.000 0.219 34 A C 1.784 179.368 177.584 0.001 0.000 1.158 34 A CA 1.158 53.198 52.037 0.005 0.000 0.661 34 A CB -0.628 18.377 19.000 0.008 0.000 0.801 34 A HN 0.672 nan 8.150 nan 0.000 0.452 35 G N -2.223 106.575 108.800 -0.004 0.000 2.173 35 G HA2 -0.128 3.879 3.960 0.079 0.000 0.142 35 G HA3 -0.128 3.879 3.960 0.079 0.000 0.142 35 G C 0.618 175.508 174.900 -0.016 0.000 1.019 35 G CA 0.490 45.584 45.100 -0.010 0.000 0.699 35 G HN 0.782 nan 8.290 nan 0.000 0.495 36 L N 1.246 122.459 121.223 -0.016 0.000 1.957 36 L HA -0.063 4.325 4.340 0.079 0.000 0.228 36 L C 2.839 179.685 176.870 -0.041 0.000 1.086 36 L CA 3.073 57.898 54.840 -0.024 0.000 0.796 36 L CB -0.791 41.257 42.059 -0.020 0.000 0.900 36 L HN 0.381 nan 8.230 nan 0.000 0.439 37 L N -1.186 120.010 121.223 -0.044 0.000 2.127 37 L HA -0.191 4.196 4.340 0.079 0.000 0.211 37 L C 2.444 179.280 176.870 -0.058 0.000 1.089 37 L CA 1.313 56.117 54.840 -0.060 0.000 0.757 37 L CB -1.041 40.989 42.059 -0.049 0.000 0.899 37 L HN 0.334 nan 8.230 nan 0.000 0.434 38 E N 0.804 120.979 120.200 -0.042 0.000 2.072 38 E HA -0.112 4.286 4.350 0.079 0.000 0.190 38 E C 2.154 178.732 176.600 -0.037 0.000 0.982 38 E CA 0.994 57.372 56.400 -0.037 0.000 0.803 38 E CB -0.126 29.558 29.700 -0.026 0.000 0.755 38 E HN 0.368 nan 8.360 nan 0.000 0.453 39 K N 0.186 120.566 120.400 -0.034 0.000 2.283 39 K HA 0.010 4.377 4.320 0.079 0.000 0.202 39 K C 1.949 178.524 176.600 -0.042 0.000 1.048 39 K CA 0.535 56.804 56.287 -0.030 0.000 0.948 39 K CB -0.059 32.429 32.500 -0.021 0.000 0.742 39 K HN 0.120 nan 8.250 nan 0.000 0.458 40 L N 0.806 121.992 121.223 -0.062 0.000 2.217 40 L HA -0.136 4.252 4.340 0.079 0.000 0.211 40 L C 2.209 179.027 176.870 -0.087 0.000 1.107 40 L CA 0.845 55.629 54.840 -0.093 0.000 0.783 40 L CB -0.144 41.821 42.059 -0.157 0.000 0.919 40 L HN 0.040 nan 8.230 nan 0.000 0.442 41 K N 0.212 120.571 120.400 -0.069 0.000 2.103 41 K HA -0.122 4.246 4.320 0.079 0.000 0.204 41 K C 1.755 178.329 176.600 -0.043 0.000 1.052 41 K CA 0.928 57.181 56.287 -0.057 0.000 0.945 41 K CB -0.108 32.364 32.500 -0.048 0.000 0.722 41 K HN 0.366 nan 8.250 nan 0.000 0.443 42 E N 1.002 121.181 120.200 -0.036 0.000 2.396 42 E HA -0.146 4.252 4.350 0.079 0.000 0.200 42 E C 0.127 176.710 176.600 -0.028 0.000 1.023 42 E CA 0.740 57.125 56.400 -0.026 0.000 0.857 42 E CB 0.158 29.846 29.700 -0.021 0.000 0.775 42 E HN 0.405 nan 8.360 nan 0.000 0.525 43 Q N -0.074 119.702 119.800 -0.039 0.000 2.248 43 Q HA 0.122 4.509 4.340 0.079 0.000 0.263 43 Q C 0.058 176.034 176.000 -0.040 0.000 1.007 43 Q CA -0.380 55.398 55.803 -0.042 0.000 0.877 43 Q CB 0.974 29.679 28.738 -0.055 0.000 1.315 43 Q HN 0.121 nan 8.270 nan 0.000 0.454 44 E N -0.337 119.844 120.200 -0.032 0.000 2.506 44 E HA 0.004 4.401 4.350 0.079 0.000 0.210 44 E C -0.810 175.774 176.600 -0.027 0.000 1.325 44 E CA -0.201 56.185 56.400 -0.023 0.000 1.273 44 E CB -0.442 29.252 29.700 -0.009 0.000 1.276 44 E HN 0.283 nan 8.360 nan 0.000 0.442 45 C N 1.728 120.997 119.300 -0.051 0.000 2.435 45 C HA 0.192 4.699 4.460 0.079 0.000 0.375 45 C C 0.267 175.209 174.990 -0.079 0.000 1.281 45 C CA -0.972 57.997 59.018 -0.080 0.000 1.963 45 C CB 0.178 27.829 27.740 -0.148 0.000 2.490 45 C HN 0.476 nan 8.230 nan 0.000 0.557 46 D N 2.879 123.237 120.400 -0.069 0.000 2.380 46 D HA 0.339 5.026 4.640 0.079 0.000 0.230 46 D C -0.712 175.542 176.300 -0.078 0.000 1.154 46 D CA 0.109 54.076 54.000 -0.055 0.000 0.859 46 D CB 0.910 41.693 40.800 -0.028 0.000 1.045 46 D HN 0.357 nan 8.370 nan 0.000 0.495 47 V N 4.603 124.468 119.914 -0.082 0.000 2.448 47 V HA 0.417 4.584 4.120 0.079 0.000 0.295 47 V C -0.012 176.042 176.094 -0.066 0.000 1.025 47 V CA -0.884 61.363 62.300 -0.089 0.000 0.859 47 V CB 1.732 33.486 31.823 -0.115 0.000 0.988 47 V HN 0.293 nan 8.190 nan 0.000 0.431 48 K N 2.542 122.919 120.400 -0.038 0.000 2.535 48 K HA 0.396 4.763 4.320 0.079 0.000 0.253 48 K C -0.994 175.568 176.600 -0.064 0.000 0.953 48 K CA -0.592 55.636 56.287 -0.099 0.000 0.863 48 K CB 2.046 34.449 32.500 -0.161 0.000 1.111 48 K HN 0.767 nan 8.250 nan 0.000 0.431 49 D N 1.974 122.322 120.400 -0.087 0.000 2.352 49 D HA 0.056 4.744 4.640 0.079 0.000 0.245 49 D C -0.018 176.254 176.300 -0.046 0.000 1.224 49 D CA -0.236 53.764 54.000 0.001 0.000 0.879 49 D CB 0.348 41.137 40.800 -0.018 0.000 1.057 49 D HN 0.299 nan 8.370 nan 0.000 0.491 50 Y N 3.095 123.370 120.300 -0.041 0.000 2.542 50 Y HA 0.234 4.831 4.550 0.079 0.000 0.326 50 Y C 1.821 177.693 175.900 -0.048 0.000 1.218 50 Y CA 0.415 58.490 58.100 -0.042 0.000 1.277 50 Y CB -0.576 37.862 38.460 -0.037 0.000 1.064 50 Y HN 0.631 nan 8.280 nan 0.000 0.499 51 G N 0.493 109.331 108.800 0.063 0.000 2.877 51 G HA2 -0.276 3.732 3.960 0.079 0.000 0.279 51 G HA3 -0.276 3.732 3.960 0.079 0.000 0.279 51 G C -0.962 173.947 174.900 0.015 0.000 1.431 51 G CA -0.541 44.569 45.100 0.017 0.000 0.883 51 G HN 0.333 nan 8.290 nan 0.000 0.547 52 D N -0.247 120.144 120.400 -0.015 0.000 2.304 52 D HA 0.466 5.154 4.640 0.079 0.000 0.250 52 D C 0.735 176.960 176.300 -0.125 0.000 1.107 52 D CA -0.225 53.755 54.000 -0.033 0.000 0.885 52 D CB 0.975 41.766 40.800 -0.016 0.000 1.192 52 D HN 0.502 nan 8.370 nan 0.000 0.436 53 L N 4.464 125.552 121.223 -0.226 0.000 2.325 53 L HA 0.250 4.638 4.340 0.079 0.000 0.284 53 L C -1.894 174.446 176.870 -0.883 0.000 1.089 53 L CA -1.725 52.787 54.840 -0.546 0.000 0.836 53 L CB 0.443 42.089 42.059 -0.689 0.000 1.184 53 L HN 0.202 nan 8.230 nan 0.000 0.444 54 P HA 0.026 nan 4.420 nan 0.000 0.275 54 P C -0.832 176.203 177.300 -0.442 0.000 1.276 54 P CA -0.052 62.825 63.100 -0.371 0.000 0.782 54 P CB 0.251 31.838 31.700 -0.190 0.000 0.851 55 F N 2.800 122.769 119.950 0.031 0.000 2.395 55 F HA 0.385 4.959 4.527 0.079 0.000 0.347 55 F C 1.371 177.204 175.800 0.054 0.000 1.157 55 F CA -0.910 57.108 58.000 0.029 0.000 1.272 55 F CB -0.253 38.809 39.000 0.103 0.000 1.607 55 F HN 0.329 nan 8.300 nan 0.000 0.571 56 A N 2.063 124.963 122.820 0.133 0.000 2.609 56 A HA 0.061 4.428 4.320 0.079 0.000 0.232 56 A C 0.622 178.282 177.584 0.127 0.000 1.041 56 A CA -0.069 52.026 52.037 0.095 0.000 0.753 56 A CB -0.058 18.968 19.000 0.044 0.000 0.966 56 A HN 0.666 nan 8.150 nan 0.000 0.510 57 D N 0.783 121.246 120.400 0.105 0.000 2.329 57 D HA 0.352 5.040 4.640 0.079 0.000 0.246 57 D C -0.483 175.862 176.300 0.075 0.000 1.111 57 D CA -0.214 53.849 54.000 0.105 0.000 0.941 57 D CB 0.953 41.803 40.800 0.083 0.000 1.169 57 D HN 0.357 nan 8.370 nan 0.000 0.441 58 I N 1.837 122.452 120.570 0.075 0.000 2.405 58 I HA 0.116 4.333 4.170 0.079 0.000 0.280 58 I C -1.289 174.860 176.117 0.053 0.000 1.027 58 I CA -1.988 59.346 61.300 0.056 0.000 1.161 58 I CB 2.096 40.129 38.000 0.054 0.000 1.300 58 I HN 0.282 nan 8.210 nan 0.000 0.463 59 P HA -0.110 nan 4.420 nan 0.000 0.217 59 P C 0.030 177.354 177.300 0.039 0.000 1.150 59 P CA 1.195 64.317 63.100 0.038 0.000 0.832 59 P CB 0.253 31.972 31.700 0.031 0.000 0.787 60 N N 1.582 120.306 118.700 0.040 0.000 2.801 60 N HA 0.126 4.913 4.740 0.079 0.000 0.235 60 N C -0.685 174.856 175.510 0.053 0.000 1.069 60 N CA 0.045 53.121 53.050 0.043 0.000 0.946 60 N CB 0.436 38.945 38.487 0.038 0.000 1.212 60 N HN 0.045 nan 8.380 nan 0.000 0.509 61 D N 0.562 120.999 120.400 0.060 0.000 2.735 61 D HA 0.026 4.713 4.640 0.079 0.000 0.291 61 D C -0.497 175.855 176.300 0.087 0.000 1.205 61 D CA -0.171 53.875 54.000 0.077 0.000 0.777 61 D CB 0.481 41.329 40.800 0.080 0.000 1.234 61 D HN 0.123 nan 8.370 nan 0.000 0.520 62 S N 1.553 117.305 115.700 0.087 0.000 2.572 62 S HA 0.377 4.895 4.470 0.079 0.000 0.279 62 S C -2.179 172.493 174.600 0.121 0.000 1.341 62 S CA -0.830 57.423 58.200 0.088 0.000 1.043 62 S CB 0.528 63.774 63.200 0.078 0.000 0.887 62 S HN 0.141 nan 8.310 nan 0.000 0.516 63 P HA 0.070 nan 4.420 nan 0.000 0.264 63 P C -1.007 176.394 177.300 0.168 0.000 1.183 63 P CA 0.049 63.225 63.100 0.127 0.000 0.763 63 P CB 0.100 31.842 31.700 0.070 0.000 0.807 64 F N 4.434 124.431 119.950 0.079 0.000 2.350 64 F HA 0.239 4.813 4.527 0.079 0.000 0.365 64 F C 1.065 176.900 175.800 0.057 0.000 1.122 64 F CA 0.025 58.070 58.000 0.075 0.000 1.139 64 F CB -0.209 38.853 39.000 0.104 0.000 1.220 64 F HN 0.549 nan 8.300 nan 0.000 0.499 65 Q N 2.954 122.477 119.800 -0.462 0.000 1.748 65 Q HA -0.337 4.050 4.340 0.079 0.000 0.350 65 Q C 0.973 176.873 176.000 -0.167 0.000 0.773 65 Q CA 2.333 57.891 55.803 -0.409 0.000 0.909 65 Q CB -1.198 27.155 28.738 -0.642 0.000 3.006 65 Q HN 0.863 nan 8.270 nan 0.000 0.690 66 I N -2.096 118.404 120.570 -0.117 0.000 4.025 66 I HA 0.354 4.572 4.170 0.079 0.000 0.336 66 I C 0.102 176.240 176.117 0.035 0.000 1.390 66 I CA -0.501 60.783 61.300 -0.027 0.000 1.099 66 I CB 1.000 38.986 38.000 -0.024 0.000 1.049 66 I HN 0.061 nan 8.210 nan 0.000 0.394 67 V N 3.206 123.166 119.914 0.076 0.000 2.446 67 V HA 0.136 4.303 4.120 0.079 0.000 0.276 67 V C 0.417 176.625 176.094 0.189 0.000 1.030 67 V CA 0.143 62.550 62.300 0.177 0.000 1.033 67 V CB 0.079 32.097 31.823 0.324 0.000 0.993 67 V HN 0.262 nan 8.190 nan 0.000 0.477 68 K N 4.043 124.534 120.400 0.150 0.000 2.202 68 K HA 0.269 4.636 4.320 0.079 0.000 0.264 68 K C 0.824 177.524 176.600 0.166 0.000 1.010 68 K CA -0.193 56.172 56.287 0.130 0.000 0.940 68 K CB 0.119 32.664 32.500 0.076 0.000 0.983 68 K HN 0.649 nan 8.250 nan 0.000 0.475 69 N N 2.021 120.807 118.700 0.142 0.000 2.712 69 N HA -0.186 4.601 4.740 0.079 0.000 0.263 69 N C -1.949 173.690 175.510 0.214 0.000 0.954 69 N CA 0.530 53.672 53.050 0.153 0.000 0.812 69 N CB -0.716 37.844 38.487 0.121 0.000 0.912 69 N HN 0.518 nan 8.380 nan 0.000 0.551 70 P HA -0.151 nan 4.420 nan 0.000 0.217 70 P C 1.203 178.591 177.300 0.147 0.000 1.151 70 P CA 1.217 64.564 63.100 0.411 0.000 0.828 70 P CB 0.210 32.188 31.700 0.463 0.000 0.788 71 R N -0.173 120.370 120.500 0.073 0.000 2.093 71 R HA 0.055 4.442 4.340 0.079 0.000 0.224 71 R C 2.642 178.895 176.300 -0.078 0.000 1.101 71 R CA 1.197 57.270 56.100 -0.044 0.000 0.979 71 R CB -0.728 29.582 30.300 0.017 0.000 0.877 71 R HN 0.173 nan 8.270 nan 0.000 0.441 72 S N 0.572 116.287 115.700 0.026 0.000 2.368 72 S HA -0.078 4.439 4.470 0.079 0.000 0.224 72 S C 2.108 176.718 174.600 0.016 0.000 1.029 72 S CA 1.087 59.339 58.200 0.087 0.000 0.988 72 S CB -0.048 63.281 63.200 0.215 0.000 0.838 72 S HN 0.058 nan 8.310 nan 0.000 0.462 73 V N 1.471 121.421 119.914 0.059 0.000 2.379 73 V HA -0.042 4.125 4.120 0.079 0.000 0.245 73 V C 2.605 178.467 176.094 -0.387 0.000 1.044 73 V CA 1.810 64.093 62.300 -0.029 0.000 1.036 73 V CB -1.346 30.640 31.823 0.272 0.000 0.664 73 V HN 0.572 nan 8.190 nan 0.000 0.453 74 G N -0.292 108.026 108.800 -0.804 0.000 2.443 74 G HA2 -0.272 3.736 3.960 0.079 0.000 0.219 74 G HA3 -0.272 3.736 3.960 0.079 0.000 0.219 74 G C 1.601 176.306 174.900 -0.325 0.000 1.131 74 G CA 1.069 45.518 45.100 -1.085 0.000 0.775 74 G HN 0.450 nan 8.290 nan 0.000 0.547 75 K N 1.025 121.208 120.400 -0.361 0.000 2.076 75 K HA 0.298 4.666 4.320 0.079 0.000 0.204 75 K C 2.626 178.991 176.600 -0.392 0.000 1.051 75 K CA 1.246 57.338 56.287 -0.324 0.000 0.949 75 K CB -0.575 31.808 32.500 -0.195 0.000 0.726 75 K HN 0.097 nan 8.250 nan 0.000 0.443 76 A N -0.312 122.192 122.820 -0.527 0.000 2.015 76 A HA -0.070 4.297 4.320 0.079 0.000 0.219 76 A C 2.230 179.457 177.584 -0.594 0.000 1.163 76 A CA 1.942 53.529 52.037 -0.750 0.000 0.646 76 A CB -0.621 17.219 19.000 -1.933 0.000 0.806 76 A HN 0.324 nan 8.150 nan 0.000 0.448 77 S N -1.241 114.175 115.700 -0.474 0.000 2.406 77 S HA -0.070 4.447 4.470 0.079 0.000 0.224 77 S C 1.956 176.232 174.600 -0.541 0.000 1.030 77 S CA 0.990 59.048 58.200 -0.237 0.000 0.958 77 S CB -0.118 63.170 63.200 0.147 0.000 0.811 77 S HN 0.761 nan 8.310 nan 0.000 0.489 78 E N 0.867 120.428 120.200 -1.065 0.000 2.150 78 E HA -0.180 4.218 4.350 0.079 0.000 0.193 78 E C 2.066 178.180 176.600 -0.811 0.000 0.985 78 E CA 0.875 56.169 56.400 -1.844 0.000 0.814 78 E CB -0.092 28.381 29.700 -2.045 0.000 0.752 78 E HN 0.499 nan 8.360 nan 0.000 0.466 79 Q N 0.017 119.536 119.800 -0.468 0.000 2.079 79 Q HA -0.162 4.226 4.340 0.079 0.000 0.200 79 Q C 2.274 178.204 176.000 -0.118 0.000 0.974 79 Q CA 1.214 56.896 55.803 -0.202 0.000 0.840 79 Q CB -0.010 28.726 28.738 -0.003 0.000 0.898 79 Q HN 0.308 nan 8.270 nan 0.000 0.430 80 L N 0.255 121.434 121.223 -0.074 0.000 2.109 80 L HA 0.001 4.388 4.340 0.079 0.000 0.207 80 L C 2.103 178.938 176.870 -0.059 0.000 1.086 80 L CA 1.973 56.809 54.840 -0.007 0.000 0.760 80 L CB -0.862 41.222 42.059 0.041 0.000 0.910 80 L HN 0.192 nan 8.230 nan 0.000 0.437 81 A N -0.310 122.430 122.820 -0.134 0.000 1.892 81 A HA -0.172 4.195 4.320 0.079 0.000 0.218 81 A C 2.312 179.865 177.584 -0.052 0.000 1.188 81 A CA 1.881 53.877 52.037 -0.068 0.000 0.631 81 A CB -1.609 17.315 19.000 -0.126 0.000 0.822 81 A HN 0.534 nan 8.150 nan 0.000 0.447 82 G N -1.016 107.721 108.800 -0.105 0.000 2.464 82 G HA2 -0.130 3.877 3.960 0.079 0.000 0.217 82 G HA3 -0.130 3.877 3.960 0.079 0.000 0.217 82 G C 1.581 176.447 174.900 -0.056 0.000 1.138 82 G CA 1.253 46.312 45.100 -0.068 0.000 0.793 82 G HN 0.529 nan 8.290 nan 0.000 0.539 83 K N 0.333 120.692 120.400 -0.067 0.000 2.155 83 K HA 0.106 4.474 4.320 0.079 0.000 0.203 83 K C 2.359 178.889 176.600 -0.117 0.000 1.052 83 K CA 0.737 56.978 56.287 -0.076 0.000 0.948 83 K CB -0.358 32.102 32.500 -0.067 0.000 0.728 83 K HN 0.143 nan 8.250 nan 0.000 0.448 84 V N 0.603 120.469 119.914 -0.080 0.000 2.488 84 V HA -0.072 4.095 4.120 0.079 0.000 0.246 84 V C 2.215 178.275 176.094 -0.058 0.000 1.046 84 V CA 1.581 63.830 62.300 -0.085 0.000 1.053 84 V CB -0.485 31.331 31.823 -0.012 0.000 0.679 84 V HN 0.419 nan 8.190 nan 0.000 0.458 85 A N -0.112 122.700 122.820 -0.012 0.000 1.933 85 A HA -0.286 4.081 4.320 0.079 0.000 0.218 85 A C 2.229 179.809 177.584 -0.007 0.000 1.175 85 A CA 2.124 54.171 52.037 0.017 0.000 0.628 85 A CB -0.458 18.557 19.000 0.024 0.000 0.814 85 A HN 0.645 nan 8.150 nan 0.000 0.444 86 E N 0.039 120.219 120.200 -0.034 0.000 2.017 86 E HA -0.173 4.224 4.350 0.079 0.000 0.193 86 E C 2.025 178.601 176.600 -0.040 0.000 0.997 86 E CA 2.171 58.556 56.400 -0.025 0.000 0.804 86 E CB -0.279 29.409 29.700 -0.020 0.000 0.757 86 E HN 0.554 nan 8.360 nan 0.000 0.448 87 V N -0.218 119.592 119.914 -0.174 0.000 2.515 87 V HA -0.165 4.003 4.120 0.079 0.000 0.250 87 V C 1.941 178.002 176.094 -0.056 0.000 1.058 87 V CA 1.583 63.754 62.300 -0.216 0.000 1.064 87 V CB -0.443 31.037 31.823 -0.572 0.000 0.675 87 V HN 0.097 nan 8.190 nan 0.000 0.461 88 K N 1.148 121.528 120.400 -0.034 0.000 2.097 88 K HA -0.029 4.338 4.320 0.079 0.000 0.205 88 K C 1.964 178.627 176.600 0.105 0.000 1.050 88 K CA 1.460 57.789 56.287 0.070 0.000 0.938 88 K CB -0.466 32.115 32.500 0.135 0.000 0.718 88 K HN 0.546 nan 8.250 nan 0.000 0.442 89 K N 1.298 121.729 120.400 0.051 0.000 2.569 89 K HA -0.005 4.363 4.320 0.079 0.000 0.193 89 K C 1.097 177.728 176.600 0.052 0.000 1.026 89 K CA 0.096 56.406 56.287 0.038 0.000 1.093 89 K CB 0.023 32.533 32.500 0.017 0.000 0.849 89 K HN 0.108 nan 8.250 nan 0.000 0.509 90 N N 0.169 118.909 118.700 0.068 0.000 2.171 90 N HA -0.025 4.763 4.740 0.079 0.000 0.212 90 N C 0.411 175.968 175.510 0.079 0.000 1.184 90 N CA 0.618 53.715 53.050 0.079 0.000 0.888 90 N CB 0.918 39.476 38.487 0.118 0.000 1.038 90 N HN 0.240 nan 8.380 nan 0.000 0.517 91 G N 1.723 110.575 108.800 0.087 0.000 2.225 91 G HA2 -0.249 3.758 3.960 0.079 0.000 0.264 91 G HA3 -0.249 3.758 3.960 0.079 0.000 0.264 91 G C -0.303 174.641 174.900 0.075 0.000 1.060 91 G CA 0.036 45.189 45.100 0.087 0.000 0.833 91 G HN 0.390 nan 8.290 nan 0.000 0.498 92 R N -1.123 119.418 120.500 0.069 0.000 2.750 92 R HA 0.623 5.011 4.340 0.079 0.000 0.281 92 R C 0.305 176.617 176.300 0.020 0.000 0.972 92 R CA -1.091 55.040 56.100 0.051 0.000 0.912 92 R CB 1.547 31.888 30.300 0.069 0.000 1.187 92 R HN 0.211 nan 8.270 nan 0.000 0.464 93 I N 1.912 122.504 120.570 0.036 0.000 2.474 93 I HA 0.047 4.264 4.170 0.079 0.000 0.287 93 I C 0.536 176.650 176.117 -0.005 0.000 1.048 93 I CA 0.048 61.372 61.300 0.041 0.000 1.383 93 I CB 1.325 39.448 38.000 0.205 0.000 1.412 93 I HN 0.600 nan 8.210 nan 0.000 0.531 94 S N 7.527 123.183 115.700 -0.073 0.000 2.489 94 S HA 0.449 4.966 4.470 0.079 0.000 0.277 94 S C -0.530 174.067 174.600 -0.006 0.000 1.230 94 S CA -0.818 57.327 58.200 -0.091 0.000 1.053 94 S CB 1.246 64.361 63.200 -0.143 0.000 0.955 94 S HN 0.555 nan 8.310 nan 0.000 0.488 95 L N 4.393 125.617 121.223 0.003 0.000 2.277 95 L HA 0.473 4.861 4.340 0.079 0.000 0.284 95 L C -1.189 175.697 176.870 0.026 0.000 1.028 95 L CA -0.779 54.092 54.840 0.052 0.000 0.835 95 L CB 1.111 43.196 42.059 0.044 0.000 1.215 95 L HN 0.611 nan 8.230 nan 0.000 0.425 96 V N 6.803 126.738 119.914 0.036 0.000 2.284 96 V HA 0.203 4.370 4.120 0.079 0.000 0.260 96 V C 0.449 176.571 176.094 0.046 0.000 1.084 96 V CA -0.368 61.961 62.300 0.048 0.000 0.894 96 V CB 0.938 32.804 31.823 0.072 0.000 1.119 96 V HN 0.585 nan 8.190 nan 0.000 0.484 97 L N 5.232 126.485 121.223 0.049 0.000 2.433 97 L HA 0.466 4.854 4.340 0.079 0.000 0.284 97 L C 1.083 177.996 176.870 0.073 0.000 1.120 97 L CA 0.302 55.168 54.840 0.044 0.000 0.879 97 L CB 0.193 42.276 42.059 0.040 0.000 1.232 97 L HN 0.678 nan 8.230 nan 0.000 0.454 98 G N 1.630 110.468 108.800 0.064 0.000 2.705 98 G HA2 0.605 4.612 3.960 0.079 0.000 0.299 98 G HA3 0.605 4.612 3.960 0.079 0.000 0.299 98 G C 0.358 175.316 174.900 0.096 0.000 1.315 98 G CA 0.072 45.231 45.100 0.099 0.000 1.045 98 G HN 0.577 nan 8.290 nan 0.000 0.517 99 G N -0.696 108.180 108.800 0.127 0.000 2.756 99 G HA2 0.312 4.319 3.960 0.079 0.000 0.203 99 G HA3 0.312 4.319 3.960 0.079 0.000 0.203 99 G C 0.168 175.125 174.900 0.096 0.000 2.015 99 G CA 0.502 45.662 45.100 0.100 0.000 0.835 99 G HN 0.750 nan 8.290 nan 0.000 0.648 100 D N -1.283 119.191 120.400 0.123 0.000 2.387 100 D HA 0.107 4.794 4.640 0.079 0.000 0.251 100 D C 0.012 176.469 176.300 0.261 0.000 1.141 100 D CA -0.489 53.622 54.000 0.185 0.000 0.987 100 D CB 1.467 42.362 40.800 0.158 0.000 1.116 100 D HN 0.443 nan 8.370 nan 0.000 0.491 101 H N -0.946 118.252 119.070 0.214 0.000 2.553 101 H HA -0.038 4.565 4.556 0.078 0.000 0.269 101 H C 1.707 177.187 175.328 0.252 0.000 1.011 101 H CA 0.410 56.572 56.048 0.190 0.000 1.150 101 H CB 0.424 30.283 29.762 0.162 0.000 1.339 101 H HN 0.435 nan 8.280 nan 0.000 0.604 102 S N -0.339 115.596 115.700 0.391 0.000 2.461 102 S HA -0.071 4.447 4.470 0.079 0.000 0.228 102 S C 1.824 176.575 174.600 0.252 0.000 1.005 102 S CA 0.214 58.598 58.200 0.307 0.000 0.942 102 S CB -0.249 63.133 63.200 0.303 0.000 0.776 102 S HN 0.407 nan 8.310 nan 0.000 0.514 103 L N 1.050 122.419 121.223 0.242 0.000 2.456 103 L HA 0.090 4.478 4.340 0.079 0.000 0.224 103 L C 2.777 179.775 176.870 0.213 0.000 1.148 103 L CA 0.754 55.683 54.840 0.149 0.000 0.825 103 L CB -0.577 41.551 42.059 0.115 0.000 0.937 103 L HN 0.476 nan 8.230 nan 0.000 0.450 104 A N -0.065 122.942 122.820 0.311 0.000 2.168 104 A HA -0.034 4.333 4.320 0.079 0.000 0.215 104 A C 2.166 179.930 177.584 0.300 0.000 1.152 104 A CA 0.771 53.015 52.037 0.345 0.000 0.716 104 A CB -0.407 18.855 19.000 0.437 0.000 0.794 104 A HN 0.375 nan 8.150 nan 0.000 0.465 105 I N -0.593 120.140 120.570 0.271 0.000 2.202 105 I HA -0.154 4.064 4.170 0.079 0.000 0.242 105 I C 2.616 178.941 176.117 0.346 0.000 1.091 105 I CA 1.336 62.791 61.300 0.257 0.000 1.368 105 I CB -0.465 37.657 38.000 0.203 0.000 1.058 105 I HN 0.383 nan 8.210 nan 0.000 0.410 106 G N -0.812 108.193 108.800 0.343 0.000 2.511 106 G HA2 -0.164 3.844 3.960 0.079 0.000 0.217 106 G HA3 -0.164 3.844 3.960 0.079 0.000 0.217 106 G C 1.694 176.705 174.900 0.185 0.000 1.133 106 G CA 0.744 46.019 45.100 0.293 0.000 0.792 106 G HN 0.323 nan 8.290 nan 0.000 0.539 107 S N 0.348 116.158 115.700 0.184 0.000 2.335 107 S HA -0.029 4.489 4.470 0.079 0.000 0.216 107 S C 2.393 177.081 174.600 0.147 0.000 1.032 107 S CA 0.920 59.232 58.200 0.186 0.000 1.000 107 S CB -0.301 63.053 63.200 0.258 0.000 0.928 107 S HN 0.314 nan 8.310 nan 0.000 0.434 108 I N 1.187 121.769 120.570 0.019 0.000 2.226 108 I HA -0.138 4.080 4.170 0.079 0.000 0.245 108 I C 2.758 178.897 176.117 0.037 0.000 1.100 108 I CA 1.266 62.450 61.300 -0.194 0.000 1.374 108 I CB -0.717 37.147 38.000 -0.227 0.000 1.057 108 I HN 0.373 nan 8.210 nan 0.000 0.413 109 S N 1.240 117.019 115.700 0.132 0.000 2.359 109 S HA -0.194 4.323 4.470 0.079 0.000 0.223 109 S C 2.126 176.839 174.600 0.190 0.000 1.039 109 S CA 2.022 60.335 58.200 0.189 0.000 1.042 109 S CB -0.771 62.636 63.200 0.345 0.000 0.915 109 S HN 0.559 nan 8.310 nan 0.000 0.439 110 G N -0.758 108.154 108.800 0.188 0.000 2.443 110 G HA2 -0.151 3.857 3.960 0.079 0.000 0.219 110 G HA3 -0.151 3.857 3.960 0.079 0.000 0.219 110 G C 1.303 176.318 174.900 0.192 0.000 1.131 110 G CA 0.950 46.140 45.100 0.150 0.000 0.775 110 G HN 0.793 nan 8.290 nan 0.000 0.547 111 H N 0.438 119.566 119.070 0.096 0.000 2.321 111 H HA 0.046 4.649 4.556 0.078 0.000 0.300 111 H C 2.786 178.205 175.328 0.151 0.000 1.087 111 H CA 0.891 57.023 56.048 0.140 0.000 1.319 111 H CB 0.133 29.973 29.762 0.130 0.000 1.379 111 H HN 0.336 nan 8.280 nan 0.000 0.501 112 A N 0.995 123.925 122.820 0.183 0.000 2.070 112 A HA -0.153 4.214 4.320 0.079 0.000 0.220 112 A C 2.351 179.988 177.584 0.088 0.000 1.159 112 A CA 1.132 53.220 52.037 0.084 0.000 0.656 112 A CB -0.394 18.629 19.000 0.039 0.000 0.800 112 A HN 0.455 nan 8.150 nan 0.000 0.453 113 R N -0.781 119.781 120.500 0.104 0.000 2.081 113 R HA -0.090 4.298 4.340 0.079 0.000 0.235 113 R C 1.775 178.084 176.300 0.015 0.000 1.131 113 R CA 1.696 57.834 56.100 0.063 0.000 0.960 113 R CB -0.350 29.992 30.300 0.070 0.000 0.856 113 R HN 0.427 nan 8.270 nan 0.000 0.436 114 V N -0.421 119.500 119.914 0.012 0.000 3.052 114 V HA -0.030 4.138 4.120 0.079 0.000 0.254 114 V C 0.467 176.284 176.094 -0.463 0.000 1.100 114 V CA 0.892 63.083 62.300 -0.181 0.000 1.112 114 V CB -0.225 31.511 31.823 -0.145 0.000 0.738 114 V HN 0.325 nan 8.190 nan 0.000 0.469 115 H N 0.614 119.745 119.070 0.102 0.000 2.538 115 H HA 0.224 4.828 4.556 0.080 0.000 0.239 115 H C -2.092 173.227 175.328 -0.014 0.000 1.401 115 H CA -1.224 54.856 56.048 0.054 0.000 1.499 115 H CB 1.244 31.059 29.762 0.089 0.000 1.624 115 H HN 0.201 nan 8.280 nan 0.000 0.524 116 P HA -0.092 nan 4.420 nan 0.000 0.234 116 P C 0.608 177.913 177.300 0.007 0.000 1.167 116 P CA 0.864 63.977 63.100 0.022 0.000 0.763 116 P CB 0.323 32.031 31.700 0.012 0.000 0.835 117 D N -0.402 120.011 120.400 0.020 0.000 2.388 117 D HA 0.049 4.736 4.640 0.079 0.000 0.221 117 D C 0.786 177.075 176.300 -0.019 0.000 1.133 117 D CA -0.514 53.487 54.000 0.001 0.000 0.831 117 D CB -0.899 39.910 40.800 0.014 0.000 0.962 117 D HN 0.142 nan 8.370 nan 0.000 0.502 118 L N -0.914 120.279 121.223 -0.050 0.000 2.439 118 L HA 0.668 5.055 4.340 0.079 0.000 0.269 118 L C 0.378 177.215 176.870 -0.054 0.000 1.179 118 L CA -0.306 54.474 54.840 -0.099 0.000 0.828 118 L CB 0.893 42.777 42.059 -0.291 0.000 1.106 118 L HN -0.063 nan 8.230 nan 0.000 0.467 119 G N 2.353 111.141 108.800 -0.019 0.000 2.415 119 G HA2 0.611 4.618 3.960 0.079 0.000 0.327 119 G HA3 0.611 4.618 3.960 0.079 0.000 0.327 119 G C -1.019 173.929 174.900 0.081 0.000 1.182 119 G CA -0.685 44.426 45.100 0.019 0.000 0.924 119 G HN 0.652 nan 8.290 nan 0.000 0.470 120 V N 2.980 122.959 119.914 0.108 0.000 2.427 120 V HA 0.419 4.586 4.120 0.079 0.000 0.286 120 V C 0.061 176.264 176.094 0.183 0.000 1.034 120 V CA -0.533 61.888 62.300 0.202 0.000 0.893 120 V CB 1.412 33.369 31.823 0.224 0.000 0.982 120 V HN 0.584 nan 8.190 nan 0.000 0.452 121 I N 4.413 125.102 120.570 0.198 0.000 2.382 121 I HA 0.304 4.521 4.170 0.079 0.000 0.286 121 I C -0.814 175.427 176.117 0.206 0.000 1.002 121 I CA -0.237 61.160 61.300 0.162 0.000 1.135 121 I CB 1.335 39.397 38.000 0.102 0.000 1.288 121 I HN 0.664 nan 8.210 nan 0.000 0.448 122 W N 8.255 129.550 121.300 -0.008 0.000 2.282 122 W HA 0.443 5.149 4.660 0.077 0.000 0.322 122 W C -1.344 175.209 176.519 0.057 0.000 1.011 122 W CA -0.532 56.831 57.345 0.030 0.000 1.392 122 W CB 1.531 30.935 29.460 -0.094 0.000 1.215 122 W HN 0.081 nan 8.180 nan 0.000 0.394 123 V N 6.817 126.689 119.914 -0.071 0.000 2.368 123 V HA 0.258 4.425 4.120 0.079 0.000 0.266 123 V C -0.021 175.967 176.094 -0.176 0.000 1.045 123 V CA 0.235 62.394 62.300 -0.236 0.000 0.899 123 V CB 0.899 32.223 31.823 -0.832 0.000 1.006 123 V HN 0.421 nan 8.190 nan 0.000 0.470 124 D N 3.024 123.487 120.400 0.104 0.000 2.653 124 D HA 0.498 5.185 4.640 0.079 0.000 0.258 124 D C 0.357 176.756 176.300 0.164 0.000 1.252 124 D CA -0.021 54.102 54.000 0.204 0.000 0.777 124 D CB 2.570 43.671 40.800 0.502 0.000 1.339 124 D HN 0.372 nan 8.370 nan 0.000 0.422 125 A N 0.906 123.799 122.820 0.122 0.000 2.132 125 A HA 0.146 4.514 4.320 0.079 0.000 0.213 125 A C 0.175 177.570 177.584 -0.314 0.000 1.154 125 A CA 0.954 52.928 52.037 -0.104 0.000 0.753 125 A CB -0.230 18.659 19.000 -0.185 0.000 0.826 125 A HN 0.506 nan 8.150 nan 0.000 0.469 126 H N -2.238 116.878 119.070 0.077 0.000 2.621 126 H HA 0.418 5.023 4.556 0.082 0.000 0.360 126 H C 1.255 176.572 175.328 -0.018 0.000 1.163 126 H CA 0.158 56.213 56.048 0.012 0.000 1.194 126 H CB 1.362 31.140 29.762 0.026 0.000 1.649 126 H HN 0.115 nan 8.280 nan 0.000 0.532 127 T N -2.617 111.863 114.554 -0.123 0.000 3.043 127 T HA -0.031 4.366 4.350 0.079 0.000 0.263 127 T C 0.084 174.666 174.700 -0.197 0.000 1.094 127 T CA 0.408 62.207 62.100 -0.502 0.000 1.127 127 T CB -0.198 68.209 68.868 -0.768 0.000 0.905 127 T HN 0.670 nan 8.240 nan 0.000 0.490 128 D N 0.382 120.761 120.400 -0.035 0.000 2.689 128 D HA -0.142 4.546 4.640 0.079 0.000 0.237 128 D C -0.091 176.153 176.300 -0.094 0.000 1.148 128 D CA 0.370 54.362 54.000 -0.013 0.000 0.656 128 D CB -1.645 39.224 40.800 0.115 0.000 1.050 128 D HN 0.599 nan 8.370 nan 0.000 0.426 129 I N -0.490 120.023 120.570 -0.095 0.000 3.569 129 I HA 0.028 4.246 4.170 0.079 0.000 0.334 129 I C -0.055 176.028 176.117 -0.056 0.000 1.570 129 I CA -0.310 60.936 61.300 -0.091 0.000 1.082 129 I CB 0.088 38.023 38.000 -0.109 0.000 1.323 129 I HN -0.130 nan 8.210 nan 0.000 0.489 130 N N 2.111 120.799 118.700 -0.020 0.000 2.497 130 N HA 0.133 4.921 4.740 0.079 0.000 0.271 130 N C 0.149 175.643 175.510 -0.028 0.000 1.142 130 N CA 0.257 53.302 53.050 -0.009 0.000 0.965 130 N CB 1.301 39.802 38.487 0.024 0.000 1.077 130 N HN 0.285 nan 8.380 nan 0.000 0.462 131 T N -0.592 113.924 114.554 -0.064 0.000 2.918 131 T HA 0.328 4.725 4.350 0.079 0.000 0.283 131 T C -1.824 172.823 174.700 -0.089 0.000 1.001 131 T CA -1.737 60.280 62.100 -0.139 0.000 1.041 131 T CB 1.647 70.435 68.868 -0.133 0.000 1.028 131 T HN 0.142 nan 8.240 nan 0.000 0.511 132 P HA 0.005 nan 4.420 nan 0.000 0.224 132 P C 0.997 178.289 177.300 -0.014 0.000 1.142 132 P CA 0.919 64.015 63.100 -0.006 0.000 0.778 132 P CB -0.052 31.681 31.700 0.056 0.000 0.764 133 L N -2.416 118.783 121.223 -0.041 0.000 2.556 133 L HA 0.069 4.457 4.340 0.079 0.000 0.226 133 L C 2.214 179.064 176.870 -0.034 0.000 1.089 133 L CA 1.104 55.920 54.840 -0.040 0.000 0.864 133 L CB -0.813 41.219 42.059 -0.044 0.000 1.067 133 L HN 0.093 nan 8.230 nan 0.000 0.477 134 T N -4.434 110.103 114.554 -0.028 0.000 2.901 134 T HA -0.065 4.332 4.350 0.079 0.000 0.252 134 T C 1.247 175.943 174.700 -0.007 0.000 1.035 134 T CA 0.457 62.547 62.100 -0.018 0.000 1.142 134 T CB -0.384 68.477 68.868 -0.011 0.000 0.869 134 T HN 0.115 nan 8.240 nan 0.000 0.442 135 T N 2.682 117.239 114.554 0.005 0.000 2.934 135 T HA 0.131 4.528 4.350 0.079 0.000 0.321 135 T C 1.093 175.803 174.700 0.016 0.000 1.080 135 T CA 1.020 63.134 62.100 0.024 0.000 1.132 135 T CB 0.457 69.355 68.868 0.051 0.000 1.039 135 T HN 0.662 nan 8.240 nan 0.000 0.543 136 T N -0.251 114.317 114.554 0.022 0.000 3.145 136 T HA 0.258 4.655 4.350 0.079 0.000 0.281 136 T C 1.417 176.131 174.700 0.024 0.000 1.003 136 T CA 0.276 62.385 62.100 0.015 0.000 0.901 136 T CB -0.002 68.871 68.868 0.008 0.000 1.112 136 T HN 0.593 nan 8.240 nan 0.000 0.535 137 S N -0.230 115.494 115.700 0.040 0.000 2.593 137 S HA 0.524 5.042 4.470 0.079 0.000 0.235 137 S C 2.026 176.656 174.600 0.050 0.000 1.059 137 S CA 0.641 58.868 58.200 0.045 0.000 0.953 137 S CB -0.124 63.114 63.200 0.063 0.000 0.897 137 S HN 1.261 nan 8.310 nan 0.000 0.507 138 G N 2.068 110.907 108.800 0.065 0.000 2.205 138 G HA2 -0.256 3.752 3.960 0.079 0.000 0.261 138 G HA3 -0.256 3.752 3.960 0.079 0.000 0.261 138 G C -0.284 174.676 174.900 0.101 0.000 0.980 138 G CA 0.099 45.247 45.100 0.079 0.000 0.632 138 G HN 0.555 nan 8.290 nan 0.000 0.533 139 N N 0.826 119.584 118.700 0.097 0.000 2.427 139 N HA 0.334 5.122 4.740 0.079 0.000 0.269 139 N C 1.471 177.099 175.510 0.197 0.000 1.235 139 N CA -0.113 52.989 53.050 0.087 0.000 0.934 139 N CB 0.890 39.394 38.487 0.029 0.000 1.121 139 N HN 0.292 nan 8.380 nan 0.000 0.480 140 L N 1.626 122.957 121.223 0.181 0.000 2.642 140 L HA -0.146 4.241 4.340 0.079 0.000 0.236 140 L C 1.659 178.699 176.870 0.283 0.000 1.169 140 L CA 0.763 55.736 54.840 0.222 0.000 0.851 140 L CB -0.470 41.720 42.059 0.218 0.000 0.968 140 L HN 0.732 nan 8.230 nan 0.000 0.453 141 H N -3.359 115.793 119.070 0.137 0.000 2.539 141 H HA 0.160 4.764 4.556 0.080 0.000 0.267 141 H C 1.424 176.842 175.328 0.149 0.000 0.982 141 H CA 0.315 56.460 56.048 0.162 0.000 1.146 141 H CB 0.204 30.058 29.762 0.152 0.000 1.382 141 H HN 0.141 nan 8.280 nan 0.000 0.577 142 G N 0.269 109.195 108.800 0.210 0.000 3.863 142 G HA2 0.107 4.115 3.960 0.079 0.000 0.290 142 G HA3 0.107 4.115 3.960 0.079 0.000 0.290 142 G C 0.448 175.406 174.900 0.096 0.000 1.018 142 G CA -0.279 44.850 45.100 0.048 0.000 0.824 142 G HN 0.422 nan 8.290 nan 0.000 0.507 143 Q N -0.225 119.671 119.800 0.160 0.000 2.126 143 Q HA 0.089 4.477 4.340 0.079 0.000 0.233 143 Q C -1.101 175.057 176.000 0.263 0.000 0.788 143 Q CA -0.545 55.377 55.803 0.198 0.000 0.968 143 Q CB 1.095 30.029 28.738 0.327 0.000 1.163 143 Q HN 0.254 nan 8.270 nan 0.000 0.471 144 P HA -0.184 nan 4.420 nan 0.000 0.216 144 P C 1.312 178.697 177.300 0.141 0.000 1.154 144 P CA 1.336 64.560 63.100 0.207 0.000 0.865 144 P CB 0.082 31.942 31.700 0.267 0.000 0.789 145 V N 0.270 120.136 119.914 -0.080 0.000 2.759 145 V HA -0.147 4.021 4.120 0.079 0.000 0.256 145 V C 3.032 179.082 176.094 -0.073 0.000 1.080 145 V CA 2.017 64.186 62.300 -0.218 0.000 1.101 145 V CB -1.594 29.936 31.823 -0.489 0.000 0.698 145 V HN 0.264 nan 8.190 nan 0.000 0.477 146 S N 0.203 115.902 115.700 -0.000 0.000 2.382 146 S HA -0.142 4.376 4.470 0.079 0.000 0.228 146 S C 1.716 176.240 174.600 -0.126 0.000 1.027 146 S CA 1.560 59.718 58.200 -0.069 0.000 0.991 146 S CB -0.332 62.812 63.200 -0.094 0.000 0.823 146 S HN 0.542 nan 8.310 nan 0.000 0.469 147 F N 1.144 121.021 119.950 -0.121 0.000 2.615 147 F HA 0.351 4.925 4.527 0.078 0.000 0.297 147 F C 1.722 177.455 175.800 -0.113 0.000 1.124 147 F CA 0.303 58.217 58.000 -0.143 0.000 1.451 147 F CB -0.184 38.713 39.000 -0.171 0.000 1.103 147 F HN 0.179 nan 8.300 nan 0.000 0.569 148 L N -0.704 120.574 121.223 0.092 0.000 2.375 148 L HA 0.086 4.473 4.340 0.079 0.000 0.215 148 L C 0.462 177.322 176.870 -0.017 0.000 1.108 148 L CA 0.229 55.089 54.840 0.034 0.000 0.830 148 L CB -0.202 41.883 42.059 0.042 0.000 0.959 148 L HN -0.043 nan 8.230 nan 0.000 0.457 149 L N 0.207 121.403 121.223 -0.045 0.000 2.312 149 L HA 0.162 4.550 4.340 0.079 0.000 0.281 149 L C 1.189 178.025 176.870 -0.058 0.000 1.070 149 L CA -0.195 54.612 54.840 -0.056 0.000 0.805 149 L CB 1.538 43.555 42.059 -0.069 0.000 1.174 149 L HN 0.002 nan 8.230 nan 0.000 0.434 150 K N 1.611 121.982 120.400 -0.047 0.000 2.002 150 K HA -0.184 4.183 4.320 0.079 0.000 0.209 150 K C 1.592 178.161 176.600 -0.052 0.000 1.048 150 K CA 1.417 57.677 56.287 -0.046 0.000 0.930 150 K CB 0.058 32.537 32.500 -0.035 0.000 0.714 150 K HN 0.509 nan 8.250 nan 0.000 0.438 151 E N 1.046 121.215 120.200 -0.051 0.000 2.108 151 E HA -0.199 4.198 4.350 0.079 0.000 0.203 151 E C 1.800 178.362 176.600 -0.063 0.000 1.022 151 E CA 1.294 57.661 56.400 -0.054 0.000 0.823 151 E CB -0.191 29.474 29.700 -0.058 0.000 0.744 151 E HN 0.232 nan 8.360 nan 0.000 0.456 152 L N 0.204 121.381 121.223 -0.076 0.000 2.395 152 L HA 0.008 4.395 4.340 0.079 0.000 0.218 152 L C 1.098 177.908 176.870 -0.101 0.000 1.130 152 L CA 0.101 54.887 54.840 -0.090 0.000 0.826 152 L CB -0.294 41.699 42.059 -0.109 0.000 0.941 152 L HN 0.028 nan 8.230 nan 0.000 0.451 153 K N 0.707 121.050 120.400 -0.095 0.000 2.484 153 K HA 0.143 4.511 4.320 0.079 0.000 0.280 153 K C 0.976 177.528 176.600 -0.079 0.000 1.013 153 K CA 1.117 57.345 56.287 -0.098 0.000 1.029 153 K CB 0.378 32.831 32.500 -0.079 0.000 0.902 153 K HN 0.199 nan 8.250 nan 0.000 0.481 154 G N 3.458 112.209 108.800 -0.081 0.000 2.218 154 G HA2 -0.199 3.809 3.960 0.079 0.000 0.216 154 G HA3 -0.199 3.809 3.960 0.079 0.000 0.216 154 G C 0.390 175.253 174.900 -0.061 0.000 0.994 154 G CA 0.310 45.374 45.100 -0.060 0.000 0.637 154 G HN 0.594 nan 8.290 nan 0.000 0.505 155 K N -0.398 119.952 120.400 -0.083 0.000 2.440 155 K HA 0.461 4.829 4.320 0.079 0.000 0.207 155 K C 0.403 176.927 176.600 -0.126 0.000 1.112 155 K CA 0.015 56.253 56.287 -0.082 0.000 1.036 155 K CB 0.927 33.383 32.500 -0.072 0.000 0.935 155 K HN 0.331 nan 8.250 nan 0.000 0.564 156 I N 4.144 124.611 120.570 -0.171 0.000 2.307 156 I HA 0.235 4.452 4.170 0.079 0.000 0.289 156 I C -1.903 174.094 176.117 -0.200 0.000 1.021 156 I CA -2.910 58.224 61.300 -0.276 0.000 1.224 156 I CB 0.497 38.249 38.000 -0.412 0.000 1.376 156 I HN 0.022 nan 8.210 nan 0.000 0.470 157 P HA 0.095 nan 4.420 nan 0.000 0.280 157 P C -0.647 176.600 177.300 -0.089 0.000 1.278 157 P CA -0.267 62.815 63.100 -0.030 0.000 0.787 157 P CB 0.973 32.754 31.700 0.135 0.000 1.163 158 D N 0.041 120.395 120.400 -0.077 0.000 2.524 158 D HA 0.215 4.903 4.640 0.079 0.000 0.222 158 D C -0.293 175.728 176.300 -0.464 0.000 1.142 158 D CA -0.189 53.710 54.000 -0.168 0.000 0.973 158 D CB 0.022 40.760 40.800 -0.103 0.000 1.025 158 D HN -0.017 nan 8.370 nan 0.000 0.519 159 V N 3.141 122.825 119.914 -0.383 0.000 2.470 159 V HA 0.140 4.308 4.120 0.079 0.000 0.276 159 V C -1.905 174.138 176.094 -0.084 0.000 1.040 159 V CA -1.503 60.486 62.300 -0.519 0.000 1.008 159 V CB 0.626 32.394 31.823 -0.092 0.000 0.990 159 V HN 0.202 nan 8.190 nan 0.000 0.477 160 P HA 0.223 nan 4.420 nan 0.000 0.262 160 P C 0.973 178.349 177.300 0.127 0.000 1.182 160 P CA 1.399 64.498 63.100 -0.003 0.000 0.761 160 P CB 0.556 32.248 31.700 -0.014 0.000 0.795 161 G N 1.658 110.491 108.800 0.055 0.000 2.195 161 G HA2 -0.265 3.742 3.960 0.079 0.000 0.224 161 G HA3 -0.265 3.742 3.960 0.079 0.000 0.224 161 G C 0.347 175.123 174.900 -0.207 0.000 0.990 161 G CA -0.358 44.674 45.100 -0.113 0.000 0.639 161 G HN 0.437 nan 8.290 nan 0.000 0.514 162 F N 1.711 121.680 119.950 0.031 0.000 2.688 162 F HA 0.297 4.872 4.527 0.079 0.000 0.310 162 F C 2.103 177.654 175.800 -0.415 0.000 1.098 162 F CA 0.562 58.414 58.000 -0.246 0.000 1.228 162 F CB 0.631 39.520 39.000 -0.184 0.000 1.042 162 F HN 0.235 nan 8.300 nan 0.000 0.557 163 S N 0.534 116.242 115.700 0.013 0.000 2.584 163 S HA -0.169 4.348 4.470 0.079 0.000 0.240 163 S C 1.432 176.037 174.600 0.009 0.000 0.975 163 S CA 0.638 58.839 58.200 0.001 0.000 0.949 163 S CB -0.946 62.286 63.200 0.053 0.000 0.761 163 S HN 0.692 nan 8.310 nan 0.000 0.536 164 W N 0.612 121.946 121.300 0.055 0.000 3.211 164 W HA 0.465 5.171 4.660 0.078 0.000 0.292 164 W C -0.374 176.182 176.519 0.060 0.000 1.268 164 W CA -0.603 56.763 57.345 0.035 0.000 1.702 164 W CB -0.654 28.806 29.460 -0.000 0.000 1.092 164 W HN -0.010 nan 8.180 nan 0.000 0.643 165 V N 2.314 121.710 119.914 -0.863 0.000 2.834 165 V HA 0.460 4.627 4.120 0.079 0.000 0.301 165 V C 0.118 176.060 176.094 -0.253 0.000 1.066 165 V CA 0.571 62.410 62.300 -0.768 0.000 1.052 165 V CB 1.313 32.674 31.823 -0.771 0.000 1.021 165 V HN 0.033 nan 8.190 nan 0.000 0.480 166 T N 4.227 118.695 114.554 -0.143 0.000 3.798 166 T HA 0.335 4.732 4.350 0.079 0.000 0.339 166 T C -2.885 171.793 174.700 -0.036 0.000 0.967 166 T CA -0.821 61.242 62.100 -0.062 0.000 1.046 166 T CB 1.393 70.251 68.868 -0.017 0.000 1.092 166 T HN 0.482 nan 8.240 nan 0.000 0.465 167 P HA -0.007 nan 4.420 nan 0.000 0.255 167 P C 0.911 178.203 177.300 -0.014 0.000 1.151 167 P CA 0.127 63.210 63.100 -0.028 0.000 0.767 167 P CB -0.033 31.642 31.700 -0.042 0.000 0.736 168 C N 3.626 122.924 119.300 -0.003 0.000 3.019 168 C HA 0.411 4.918 4.460 0.079 0.000 0.295 168 C C 0.891 175.875 174.990 -0.010 0.000 1.256 168 C CA -0.327 58.692 59.018 0.002 0.000 1.706 168 C CB -1.255 26.497 27.740 0.019 0.000 2.153 168 C HN 0.547 nan 8.230 nan 0.000 0.618 169 I N -0.434 120.126 120.570 -0.017 0.000 2.892 169 I HA 0.702 4.920 4.170 0.079 0.000 0.306 169 I C -0.525 175.576 176.117 -0.027 0.000 1.078 169 I CA -0.421 60.865 61.300 -0.023 0.000 1.032 169 I CB 2.055 40.042 38.000 -0.023 0.000 1.229 169 I HN -0.075 nan 8.210 nan 0.000 0.435 170 S N 1.895 117.579 115.700 -0.026 0.000 2.672 170 S HA 0.524 5.042 4.470 0.079 0.000 0.276 170 S C 1.165 175.754 174.600 -0.019 0.000 1.207 170 S CA -0.133 58.052 58.200 -0.025 0.000 1.002 170 S CB 1.728 64.914 63.200 -0.024 0.000 0.998 170 S HN 0.859 nan 8.310 nan 0.000 0.542 171 A N 1.324 124.134 122.820 -0.016 0.000 2.024 171 A HA -0.142 4.226 4.320 0.079 0.000 0.220 171 A C 1.700 179.312 177.584 0.047 0.000 1.164 171 A CA 1.343 53.379 52.037 -0.002 0.000 0.643 171 A CB -0.580 18.414 19.000 -0.011 0.000 0.806 171 A HN 0.819 nan 8.150 nan 0.000 0.451 172 K N -0.897 119.533 120.400 0.049 0.000 2.476 172 K HA 0.102 4.470 4.320 0.079 0.000 0.196 172 K C -0.581 176.039 176.600 0.034 0.000 1.025 172 K CA 0.591 56.936 56.287 0.096 0.000 1.138 172 K CB 0.186 32.705 32.500 0.032 0.000 0.860 172 K HN 0.192 nan 8.250 nan 0.000 0.515 173 D N 1.073 121.491 120.400 0.029 0.000 2.431 173 D HA 0.198 4.886 4.640 0.079 0.000 0.213 173 D C -0.244 176.086 176.300 0.050 0.000 1.130 173 D CA -0.019 53.984 54.000 0.005 0.000 0.834 173 D CB 0.659 41.448 40.800 -0.018 0.000 0.985 173 D HN 0.284 nan 8.370 nan 0.000 0.504 174 I N 0.536 121.155 120.570 0.082 0.000 2.686 174 I HA 0.355 4.572 4.170 0.079 0.000 0.295 174 I C -1.541 174.604 176.117 0.047 0.000 1.114 174 I CA -0.773 60.543 61.300 0.027 0.000 1.038 174 I CB 2.226 40.152 38.000 -0.124 0.000 1.238 174 I HN -0.395 nan 8.210 nan 0.000 0.420 175 V N 6.337 126.269 119.914 0.029 0.000 2.823 175 V HA 0.488 4.655 4.120 0.079 0.000 0.312 175 V C -1.400 174.716 176.094 0.037 0.000 1.072 175 V CA -0.640 61.705 62.300 0.076 0.000 0.937 175 V CB 2.001 33.947 31.823 0.206 0.000 1.013 175 V HN 0.551 nan 8.190 nan 0.000 0.430 176 Y N 3.021 123.452 120.300 0.218 0.000 2.364 176 Y HA 0.709 5.305 4.550 0.077 0.000 0.340 176 Y C -0.065 176.006 175.900 0.284 0.000 0.975 176 Y CA -0.643 57.606 58.100 0.248 0.000 1.089 176 Y CB 1.872 40.442 38.460 0.183 0.000 1.192 176 Y HN 0.413 nan 8.280 nan 0.000 0.454 177 I N 2.022 122.832 120.570 0.400 0.000 2.466 177 I HA 0.501 4.719 4.170 0.079 0.000 0.289 177 I C 0.468 176.703 176.117 0.197 0.000 1.026 177 I CA -0.450 61.023 61.300 0.289 0.000 1.078 177 I CB 2.022 40.121 38.000 0.165 0.000 1.249 177 I HN 0.854 nan 8.210 nan 0.000 0.429 178 G N 5.273 114.179 108.800 0.177 0.000 2.163 178 G HA2 -0.184 3.824 3.960 0.079 0.000 0.213 178 G HA3 -0.184 3.824 3.960 0.079 0.000 0.213 178 G C 0.051 174.998 174.900 0.078 0.000 0.991 178 G CA -0.675 44.489 45.100 0.107 0.000 0.653 178 G HN 0.457 nan 8.290 nan 0.000 0.518 179 L N 0.325 121.601 121.223 0.088 0.000 2.499 179 L HA 0.394 4.782 4.340 0.079 0.000 0.273 179 L C 1.729 178.576 176.870 -0.038 0.000 1.195 179 L CA 1.007 55.841 54.840 -0.010 0.000 0.882 179 L CB 0.464 42.485 42.059 -0.064 0.000 1.133 179 L HN 0.559 nan 8.230 nan 0.000 0.483 180 R N -0.031 120.403 120.500 -0.111 0.000 2.471 180 R HA 0.208 4.595 4.340 0.079 0.000 0.326 180 R C -0.598 175.614 176.300 -0.146 0.000 0.875 180 R CA -0.439 55.601 56.100 -0.099 0.000 1.102 180 R CB 0.433 30.696 30.300 -0.062 0.000 1.749 180 R HN 0.413 nan 8.270 nan 0.000 0.487 181 D N 1.470 121.728 120.400 -0.236 0.000 2.429 181 D HA 0.244 4.931 4.640 0.079 0.000 0.255 181 D C -1.432 174.779 176.300 -0.148 0.000 1.257 181 D CA -0.299 53.573 54.000 -0.214 0.000 0.890 181 D CB 1.832 42.427 40.800 -0.342 0.000 1.267 181 D HN 0.005 nan 8.370 nan 0.000 0.521 182 V N 2.200 122.045 119.914 -0.116 0.000 2.407 182 V HA 0.702 4.869 4.120 0.079 0.000 0.291 182 V C 0.787 176.841 176.094 -0.066 0.000 1.018 182 V CA -1.083 61.157 62.300 -0.100 0.000 0.842 182 V CB 1.264 32.988 31.823 -0.165 0.000 0.996 182 V HN 0.593 nan 8.190 nan 0.000 0.426 183 A N 6.629 129.435 122.820 -0.024 0.000 2.466 183 A HA 0.433 4.801 4.320 0.079 0.000 0.238 183 A C -1.239 176.343 177.584 -0.004 0.000 1.074 183 A CA -0.713 51.318 52.037 -0.011 0.000 0.774 183 A CB -0.066 18.938 19.000 0.007 0.000 1.015 183 A HN 0.706 nan 8.150 nan 0.000 0.498 184 P HA -0.133 nan 4.420 nan 0.000 0.217 184 P C 1.581 178.918 177.300 0.061 0.000 1.148 184 P CA 1.929 65.043 63.100 0.023 0.000 0.828 184 P CB 0.132 31.828 31.700 -0.007 0.000 0.783 185 G N -0.270 108.549 108.800 0.033 0.000 2.403 185 G HA2 -0.195 3.812 3.960 0.079 0.000 0.216 185 G HA3 -0.195 3.812 3.960 0.079 0.000 0.216 185 G C 1.415 176.358 174.900 0.071 0.000 1.154 185 G CA 0.409 45.538 45.100 0.047 0.000 0.784 185 G HN 0.274 nan 8.290 nan 0.000 0.538 186 E N -0.499 119.716 120.200 0.024 0.000 2.072 186 E HA -0.113 4.284 4.350 0.079 0.000 0.191 186 E C 2.116 178.692 176.600 -0.041 0.000 0.985 186 E CA 0.551 56.934 56.400 -0.029 0.000 0.801 186 E CB -0.304 29.354 29.700 -0.069 0.000 0.750 186 E HN 0.544 nan 8.360 nan 0.000 0.452 187 H N -0.222 118.786 119.070 -0.103 0.000 2.353 187 H HA -0.189 4.415 4.556 0.079 0.000 0.300 187 H C 2.044 177.333 175.328 -0.066 0.000 1.090 187 H CA 1.595 57.562 56.048 -0.135 0.000 1.327 187 H CB 0.002 29.703 29.762 -0.102 0.000 1.383 187 H HN 0.229 nan 8.280 nan 0.000 0.508 188 Y N 1.182 121.426 120.300 -0.095 0.000 2.224 188 Y HA -0.143 4.454 4.550 0.079 0.000 0.289 188 Y C 2.373 178.193 175.900 -0.134 0.000 1.146 188 Y CA 1.412 59.441 58.100 -0.120 0.000 1.182 188 Y CB -0.442 37.987 38.460 -0.051 0.000 0.983 188 Y HN 0.143 nan 8.280 nan 0.000 0.524 189 I N -0.656 119.802 120.570 -0.186 0.000 2.439 189 I HA -0.260 3.957 4.170 0.079 0.000 0.251 189 I C 2.407 178.375 176.117 -0.248 0.000 1.139 189 I CA 0.763 61.921 61.300 -0.238 0.000 1.438 189 I CB -0.313 37.625 38.000 -0.103 0.000 1.085 189 I HN 0.280 nan 8.210 nan 0.000 0.427 190 L N 0.678 121.749 121.223 -0.253 0.000 1.961 190 L HA -0.220 4.168 4.340 0.079 0.000 0.210 190 L C 2.710 179.440 176.870 -0.232 0.000 1.072 190 L CA 1.560 56.248 54.840 -0.254 0.000 0.749 190 L CB -0.339 41.467 42.059 -0.422 0.000 0.889 190 L HN 0.162 nan 8.230 nan 0.000 0.432 191 K N -0.819 119.376 120.400 -0.342 0.000 2.097 191 K HA -0.106 4.261 4.320 0.079 0.000 0.205 191 K C 1.975 178.421 176.600 -0.257 0.000 1.050 191 K CA 1.685 57.809 56.287 -0.271 0.000 0.938 191 K CB -0.612 31.692 32.500 -0.327 0.000 0.718 191 K HN 0.364 nan 8.250 nan 0.000 0.442 192 T N 1.878 116.195 114.554 -0.396 0.000 2.701 192 T HA -0.081 4.316 4.350 0.079 0.000 0.263 192 T C 1.666 176.223 174.700 -0.237 0.000 1.040 192 T CA 0.967 62.826 62.100 -0.402 0.000 1.147 192 T CB -0.085 68.343 68.868 -0.733 0.000 0.865 192 T HN -0.023 nan 8.240 nan 0.000 0.426 193 L N 0.637 121.737 121.223 -0.206 0.000 2.610 193 L HA 0.320 4.707 4.340 0.079 0.000 0.232 193 L C 1.798 178.624 176.870 -0.074 0.000 1.149 193 L CA 0.589 55.357 54.840 -0.121 0.000 0.872 193 L CB -1.123 40.874 42.059 -0.104 0.000 0.992 193 L HN 0.486 nan 8.230 nan 0.000 0.447 194 G N 0.275 109.026 108.800 -0.081 0.000 2.246 194 G HA2 -0.300 3.707 3.960 0.079 0.000 0.273 194 G HA3 -0.300 3.707 3.960 0.079 0.000 0.273 194 G C 0.384 175.285 174.900 0.001 0.000 1.055 194 G CA 0.001 45.077 45.100 -0.040 0.000 0.851 194 G HN 0.329 nan 8.290 nan 0.000 0.500 195 I N 0.039 120.626 120.570 0.028 0.000 2.598 195 I HA 0.131 4.348 4.170 0.079 0.000 0.284 195 I C 0.950 177.136 176.117 0.115 0.000 1.140 195 I CA -0.271 61.083 61.300 0.090 0.000 1.420 195 I CB 0.705 38.792 38.000 0.145 0.000 1.387 195 I HN 0.051 nan 8.210 nan 0.000 0.553 196 K N 7.955 128.320 120.400 -0.059 0.000 2.368 196 K HA 0.243 4.611 4.320 0.079 0.000 0.282 196 K C -1.044 175.478 176.600 -0.129 0.000 1.035 196 K CA 0.217 56.294 56.287 -0.349 0.000 0.973 196 K CB 0.336 32.297 32.500 -0.899 0.000 0.957 196 K HN 0.437 nan 8.250 nan 0.000 0.474 197 Y N 0.837 120.939 120.300 -0.330 0.000 2.625 197 Y HA 0.651 5.247 4.550 0.076 0.000 0.338 197 Y C -1.426 174.186 175.900 -0.480 0.000 1.123 197 Y CA -1.580 56.428 58.100 -0.153 0.000 1.046 197 Y CB 1.109 39.582 38.460 0.021 0.000 1.299 197 Y HN 0.304 nan 8.280 nan 0.000 0.464 198 F N 1.996 122.050 119.950 0.174 0.000 2.810 198 F HA 0.469 5.043 4.527 0.080 0.000 0.373 198 F C 0.255 176.162 175.800 0.179 0.000 1.174 198 F CA -0.686 57.362 58.000 0.079 0.000 1.141 198 F CB 1.539 40.560 39.000 0.035 0.000 1.420 198 F HN 0.759 nan 8.300 nan 0.000 0.518 199 S N 1.934 117.839 115.700 0.342 0.000 2.633 199 S HA 0.176 4.694 4.470 0.079 0.000 0.257 199 S C 1.443 176.146 174.600 0.172 0.000 1.265 199 S CA -0.691 57.648 58.200 0.230 0.000 0.980 199 S CB 0.671 63.985 63.200 0.190 0.000 1.017 199 S HN 0.481 nan 8.310 nan 0.000 0.577 200 M N 0.753 120.417 119.600 0.107 0.000 2.279 200 M HA -0.049 4.478 4.480 0.079 0.000 0.264 200 M C 2.165 178.515 176.300 0.083 0.000 1.062 200 M CA 1.315 56.666 55.300 0.086 0.000 1.099 200 M CB -2.269 30.364 32.600 0.055 0.000 1.394 200 M HN 0.832 nan 8.290 nan 0.000 0.426 201 T N 0.213 114.817 114.554 0.084 0.000 2.746 201 T HA -0.140 4.258 4.350 0.079 0.000 0.267 201 T C 1.658 176.409 174.700 0.085 0.000 1.039 201 T CA 1.413 63.556 62.100 0.072 0.000 1.142 201 T CB -0.091 68.818 68.868 0.067 0.000 0.866 201 T HN 0.322 nan 8.240 nan 0.000 0.444 202 E N 0.448 120.723 120.200 0.125 0.000 2.216 202 E HA 0.029 4.427 4.350 0.079 0.000 0.192 202 E C 2.201 178.891 176.600 0.150 0.000 0.988 202 E CA 0.196 56.695 56.400 0.165 0.000 0.834 202 E CB -0.293 29.575 29.700 0.280 0.000 0.772 202 E HN 0.251 nan 8.360 nan 0.000 0.479 203 V N 1.280 121.268 119.914 0.122 0.000 2.453 203 V HA -0.182 3.985 4.120 0.079 0.000 0.247 203 V C 1.303 177.418 176.094 0.034 0.000 1.048 203 V CA 1.646 63.981 62.300 0.058 0.000 1.049 203 V CB -0.298 31.560 31.823 0.059 0.000 0.672 203 V HN 0.199 nan 8.190 nan 0.000 0.457 204 D N -0.109 120.319 120.400 0.046 0.000 2.117 204 D HA -0.135 4.553 4.640 0.079 0.000 0.198 204 D C 2.283 178.598 176.300 0.025 0.000 0.982 204 D CA 1.144 55.163 54.000 0.032 0.000 0.828 204 D CB -0.174 40.647 40.800 0.035 0.000 0.967 204 D HN 0.325 nan 8.370 nan 0.000 0.464 205 R N 0.253 120.775 120.500 0.036 0.000 2.075 205 R HA 0.044 4.431 4.340 0.079 0.000 0.226 205 R C 2.075 178.388 176.300 0.022 0.000 1.114 205 R CA 0.678 56.796 56.100 0.030 0.000 0.972 205 R CB -0.028 30.296 30.300 0.040 0.000 0.869 205 R HN 0.166 nan 8.270 nan 0.000 0.437 206 L N -0.369 120.870 121.223 0.026 0.000 2.408 206 L HA 0.297 4.684 4.340 0.079 0.000 0.215 206 L C 0.706 177.557 176.870 -0.033 0.000 1.081 206 L CA 0.358 55.201 54.840 0.004 0.000 0.840 206 L CB 0.103 42.172 42.059 0.016 0.000 1.002 206 L HN 0.494 nan 8.230 nan 0.000 0.468 207 G N 0.566 109.342 108.800 -0.039 0.000 2.721 207 G HA2 -0.237 3.770 3.960 0.079 0.000 0.686 207 G HA3 -0.237 3.770 3.960 0.079 0.000 0.686 207 G C 0.019 174.853 174.900 -0.110 0.000 1.236 207 G CA -0.242 44.813 45.100 -0.075 0.000 0.786 207 G HN 0.021 nan 8.290 nan 0.000 0.616 208 I N 2.209 122.694 120.570 -0.142 0.000 2.493 208 I HA 0.100 4.318 4.170 0.079 0.000 0.254 208 I C 2.539 178.563 176.117 -0.155 0.000 1.160 208 I CA 2.836 64.053 61.300 -0.137 0.000 1.445 208 I CB -0.472 37.457 38.000 -0.119 0.000 1.086 208 I HN 0.904 nan 8.210 nan 0.000 0.433 209 G N 0.036 108.668 108.800 -0.281 0.000 2.480 209 G HA2 -0.355 3.652 3.960 0.079 0.000 0.216 209 G HA3 -0.355 3.652 3.960 0.079 0.000 0.216 209 G C 1.754 176.638 174.900 -0.027 0.000 1.200 209 G CA 1.079 46.074 45.100 -0.176 0.000 0.782 209 G HN 0.318 nan 8.290 nan 0.000 0.554 210 K N -0.032 120.321 120.400 -0.078 0.000 2.097 210 K HA 0.053 4.421 4.320 0.079 0.000 0.205 210 K C 2.564 179.059 176.600 -0.175 0.000 1.050 210 K CA 0.850 57.091 56.287 -0.076 0.000 0.938 210 K CB -0.533 31.934 32.500 -0.056 0.000 0.718 210 K HN 0.138 nan 8.250 nan 0.000 0.442 211 V N 0.771 120.520 119.914 -0.274 0.000 2.324 211 V HA -0.303 3.865 4.120 0.079 0.000 0.250 211 V C 2.314 178.077 176.094 -0.552 0.000 1.060 211 V CA 1.733 63.649 62.300 -0.641 0.000 1.042 211 V CB -0.419 31.128 31.823 -0.461 0.000 0.650 211 V HN 0.401 nan 8.190 nan 0.000 0.450 212 M N -0.924 118.559 119.600 -0.194 0.000 2.288 212 M HA -0.071 4.457 4.480 0.079 0.000 0.266 212 M C 2.112 178.380 176.300 -0.053 0.000 1.072 212 M CA 1.288 56.545 55.300 -0.073 0.000 1.132 212 M CB -1.095 31.561 32.600 0.093 0.000 1.386 212 M HN 0.524 nan 8.290 nan 0.000 0.432 213 E N 0.823 121.002 120.200 -0.036 0.000 2.023 213 E HA -0.232 4.165 4.350 0.079 0.000 0.196 213 E C 1.703 178.303 176.600 -0.000 0.000 1.003 213 E CA 1.718 58.113 56.400 -0.008 0.000 0.809 213 E CB 0.047 29.747 29.700 0.001 0.000 0.755 213 E HN 0.559 nan 8.360 nan 0.000 0.449 214 E N -0.310 119.877 120.200 -0.021 0.000 2.077 214 E HA -0.153 4.244 4.350 0.079 0.000 0.193 214 E C 2.207 178.897 176.600 0.150 0.000 0.989 214 E CA 1.574 58.019 56.400 0.075 0.000 0.800 214 E CB -0.138 29.646 29.700 0.140 0.000 0.746 214 E HN 0.266 nan 8.360 nan 0.000 0.452 215 T N 1.763 116.356 114.554 0.065 0.000 2.607 215 T HA -0.185 4.213 4.350 0.079 0.000 0.267 215 T C 1.947 176.756 174.700 0.181 0.000 1.049 215 T CA 1.199 63.406 62.100 0.178 0.000 1.162 215 T CB -0.345 68.564 68.868 0.068 0.000 0.863 215 T HN 0.095 nan 8.240 nan 0.000 0.424 216 L N 1.409 122.684 121.223 0.088 0.000 2.083 216 L HA -0.116 4.272 4.340 0.079 0.000 0.209 216 L C 2.856 179.767 176.870 0.070 0.000 1.083 216 L CA 1.524 56.401 54.840 0.062 0.000 0.752 216 L CB -0.780 41.287 42.059 0.013 0.000 0.899 216 L HN 0.396 nan 8.230 nan 0.000 0.433 217 S N -1.408 114.344 115.700 0.087 0.000 2.453 217 S HA -0.217 4.300 4.470 0.079 0.000 0.231 217 S C 1.906 176.575 174.600 0.116 0.000 1.005 217 S CA 0.533 58.781 58.200 0.080 0.000 0.949 217 S CB -0.622 62.625 63.200 0.078 0.000 0.774 217 S HN 0.476 nan 8.310 nan 0.000 0.510 218 Y N 1.715 122.043 120.300 0.046 0.000 2.457 218 Y HA 0.331 4.929 4.550 0.080 0.000 0.292 218 Y C 1.670 177.588 175.900 0.031 0.000 1.125 218 Y CA 0.630 58.759 58.100 0.047 0.000 1.254 218 Y CB -0.079 38.430 38.460 0.081 0.000 1.012 218 Y HN 0.215 nan 8.280 nan 0.000 0.555 219 L N -0.962 120.280 121.223 0.032 0.000 2.357 219 L HA 0.071 4.459 4.340 0.079 0.000 0.211 219 L C 0.954 177.792 176.870 -0.053 0.000 1.075 219 L CA 0.429 55.246 54.840 -0.040 0.000 0.830 219 L CB 0.114 42.203 42.059 0.049 0.000 0.996 219 L HN 0.107 nan 8.230 nan 0.000 0.467 220 L N -1.448 119.759 121.223 -0.027 0.000 3.014 220 L HA 0.350 4.737 4.340 0.079 0.000 0.263 220 L C 2.048 178.900 176.870 -0.030 0.000 1.207 220 L CA -0.041 54.782 54.840 -0.029 0.000 1.017 220 L CB 0.009 42.057 42.059 -0.019 0.000 1.360 220 L HN 0.035 nan 8.230 nan 0.000 0.560 221 G N 1.151 109.928 108.800 -0.038 0.000 2.440 221 G HA2 -0.208 3.799 3.960 0.079 0.000 0.218 221 G HA3 -0.208 3.799 3.960 0.079 0.000 0.218 221 G C 1.758 176.639 174.900 -0.032 0.000 1.154 221 G CA 0.627 45.709 45.100 -0.029 0.000 0.767 221 G HN 0.369 nan 8.290 nan 0.000 0.552 222 R N -0.671 119.802 120.500 -0.045 0.000 2.254 222 R HA 0.298 4.686 4.340 0.079 0.000 0.193 222 R C -0.000 176.282 176.300 -0.030 0.000 0.929 222 R CA 0.348 56.426 56.100 -0.037 0.000 1.038 222 R CB 0.475 30.747 30.300 -0.046 0.000 1.009 222 R HN 0.172 nan 8.270 nan 0.000 0.512 223 K N 0.518 120.898 120.400 -0.033 0.000 2.557 223 K HA 0.251 4.619 4.320 0.079 0.000 0.261 223 K C -1.215 175.371 176.600 -0.024 0.000 0.932 223 K CA -0.682 55.590 56.287 -0.024 0.000 0.829 223 K CB 2.521 35.007 32.500 -0.022 0.000 1.358 223 K HN -0.188 nan 8.250 nan 0.000 0.430 224 K N 3.204 123.594 120.400 -0.018 0.000 2.155 224 K HA 0.081 4.449 4.320 0.079 0.000 0.240 224 K C -0.312 176.280 176.600 -0.014 0.000 1.193 224 K CA -0.259 56.017 56.287 -0.019 0.000 1.104 224 K CB -0.070 32.419 32.500 -0.019 0.000 1.558 224 K HN 0.378 nan 8.250 nan 0.000 0.313 225 R N 0.679 121.169 120.500 -0.016 0.000 2.536 225 R HA 0.392 4.779 4.340 0.079 0.000 0.279 225 R C -2.861 173.430 176.300 -0.016 0.000 1.001 225 R CA -2.425 53.668 56.100 -0.011 0.000 1.027 225 R CB -0.637 29.653 30.300 -0.016 0.000 1.096 225 R HN 0.006 nan 8.270 nan 0.000 0.502 226 P HA -0.081 nan 4.420 nan 0.000 0.264 226 P C -0.577 176.713 177.300 -0.018 0.000 1.173 226 P CA 0.477 63.556 63.100 -0.035 0.000 0.761 226 P CB 0.338 31.986 31.700 -0.087 0.000 0.794 227 I N 2.887 123.469 120.570 0.020 0.000 2.404 227 I HA 0.219 4.436 4.170 0.079 0.000 0.293 227 I C 0.113 176.307 176.117 0.128 0.000 0.992 227 I CA -0.445 60.885 61.300 0.051 0.000 1.149 227 I CB 1.251 39.264 38.000 0.022 0.000 1.315 227 I HN 0.449 nan 8.210 nan 0.000 0.446 228 H N 6.363 125.475 119.070 0.070 0.000 2.638 228 H HA 0.452 5.056 4.556 0.080 0.000 0.303 228 H C -1.211 174.187 175.328 0.116 0.000 1.034 228 H CA -0.577 55.559 56.048 0.146 0.000 1.225 228 H CB 1.151 31.002 29.762 0.148 0.000 1.394 228 H HN 0.412 nan 8.280 nan 0.000 0.477 229 L N 4.784 125.838 121.223 -0.281 0.000 2.259 229 L HA 0.354 4.742 4.340 0.079 0.000 0.288 229 L C -0.438 176.274 176.870 -0.263 0.000 1.051 229 L CA 0.097 54.839 54.840 -0.163 0.000 0.824 229 L CB 0.914 42.923 42.059 -0.082 0.000 1.206 229 L HN 0.575 nan 8.230 nan 0.000 0.429 230 S N 5.506 121.112 115.700 -0.157 0.000 2.464 230 S HA 0.374 4.891 4.470 0.079 0.000 0.313 230 S C -0.694 173.751 174.600 -0.258 0.000 1.078 230 S CA -0.465 57.610 58.200 -0.209 0.000 1.096 230 S CB -0.369 62.650 63.200 -0.303 0.000 1.032 230 S HN 0.433 nan 8.310 nan 0.000 0.498 231 F N 4.395 124.173 119.950 -0.287 0.000 2.391 231 F HA 0.413 4.983 4.527 0.072 0.000 0.359 231 F C 0.120 175.743 175.800 -0.295 0.000 1.122 231 F CA -1.185 56.676 58.000 -0.233 0.000 1.120 231 F CB 0.877 39.779 39.000 -0.162 0.000 1.142 231 F HN 0.397 nan 8.300 nan 0.000 0.483 232 D N 4.802 125.141 120.400 -0.100 0.000 2.280 232 D HA 0.129 4.817 4.640 0.079 0.000 0.236 232 D C 1.078 177.492 176.300 0.189 0.000 1.082 232 D CA -0.260 53.714 54.000 -0.042 0.000 0.834 232 D CB 1.690 42.491 40.800 0.002 0.000 1.100 232 D HN 0.427 nan 8.370 nan 0.000 0.486 233 V N 2.080 122.148 119.914 0.257 0.000 2.828 233 V HA -0.158 4.010 4.120 0.079 0.000 0.260 233 V C 1.169 177.401 176.094 0.230 0.000 1.101 233 V CA 1.936 64.414 62.300 0.297 0.000 1.123 233 V CB -0.584 31.337 31.823 0.163 0.000 0.704 233 V HN 0.551 nan 8.190 nan 0.000 0.493 234 D N 0.758 121.267 120.400 0.181 0.000 2.349 234 D HA 0.106 4.794 4.640 0.079 0.000 0.224 234 D C 1.927 178.321 176.300 0.157 0.000 1.029 234 D CA 0.931 55.038 54.000 0.179 0.000 0.879 234 D CB -0.253 40.669 40.800 0.203 0.000 0.906 234 D HN 0.447 nan 8.370 nan 0.000 0.528 235 G N 0.282 109.151 108.800 0.114 0.000 2.421 235 G HA2 0.038 4.046 3.960 0.079 0.000 0.217 235 G HA3 0.038 4.046 3.960 0.079 0.000 0.217 235 G C 0.841 175.796 174.900 0.091 0.000 1.143 235 G CA -0.041 45.086 45.100 0.045 0.000 0.784 235 G HN 0.283 nan 8.290 nan 0.000 0.541 236 L N 0.825 122.148 121.223 0.168 0.000 2.417 236 L HA 0.246 4.633 4.340 0.079 0.000 0.268 236 L C 0.169 177.200 176.870 0.268 0.000 1.158 236 L CA -0.798 54.182 54.840 0.235 0.000 0.819 236 L CB 0.939 43.164 42.059 0.277 0.000 1.112 236 L HN 0.069 nan 8.230 nan 0.000 0.458 237 D N 2.460 123.070 120.400 0.352 0.000 2.472 237 D HA 0.007 4.694 4.640 0.079 0.000 0.237 237 D C -1.672 174.738 176.300 0.184 0.000 1.141 237 D CA -0.826 53.322 54.000 0.247 0.000 0.875 237 D CB 1.087 42.027 40.800 0.235 0.000 1.192 237 D HN 0.244 nan 8.370 nan 0.000 0.450 238 P HA -0.145 nan 4.420 nan 0.000 0.222 238 P C 0.739 178.021 177.300 -0.029 0.000 1.142 238 P CA 1.013 64.143 63.100 0.050 0.000 0.788 238 P CB 0.019 31.739 31.700 0.034 0.000 0.767 239 S N -3.046 112.541 115.700 -0.188 0.000 2.603 239 S HA 0.007 4.524 4.470 0.079 0.000 0.229 239 S C 1.166 175.481 174.600 -0.475 0.000 0.972 239 S CA 0.596 58.568 58.200 -0.380 0.000 0.935 239 S CB -1.053 61.809 63.200 -0.564 0.000 0.769 239 S HN 0.037 nan 8.310 nan 0.000 0.536 240 F N 2.016 122.029 119.950 0.105 0.000 2.549 240 F HA 0.264 4.803 4.527 0.020 0.000 0.275 240 F C 1.285 177.161 175.800 0.126 0.000 0.990 240 F CA 0.407 58.495 58.000 0.147 0.000 1.274 240 F CB -0.291 38.841 39.000 0.220 0.000 1.064 240 F HN 0.248 nan 8.300 nan 0.000 0.715 241 T N -0.910 113.819 114.554 0.292 0.000 3.401 241 T HA 0.311 4.709 4.350 0.079 0.000 0.341 241 T C -2.152 172.629 174.700 0.136 0.000 1.674 241 T CA -1.761 60.455 62.100 0.194 0.000 1.600 241 T CB 1.028 70.013 68.868 0.195 0.000 0.974 241 T HN -0.097 nan 8.240 nan 0.000 0.672 242 P HA 0.126 nan 4.420 nan 0.000 0.222 242 P C 0.787 178.127 177.300 0.066 0.000 1.153 242 P CA 0.256 63.397 63.100 0.068 0.000 0.798 242 P CB -0.014 31.711 31.700 0.041 0.000 0.796 243 A N 0.256 123.116 122.820 0.067 0.000 3.026 243 A HA 0.357 4.724 4.320 0.079 0.000 0.272 243 A C 0.192 177.816 177.584 0.067 0.000 1.782 243 A CA 0.388 52.460 52.037 0.058 0.000 1.451 243 A CB -1.324 17.707 19.000 0.052 0.000 1.081 243 A HN 0.166 nan 8.150 nan 0.000 0.611 244 T N -0.449 114.150 114.554 0.074 0.000 2.982 244 T HA 0.481 4.879 4.350 0.079 0.000 0.321 244 T C 1.366 176.120 174.700 0.090 0.000 1.229 244 T CA 0.224 62.376 62.100 0.087 0.000 1.044 244 T CB 1.180 70.113 68.868 0.107 0.000 1.184 244 T HN 0.621 nan 8.240 nan 0.000 0.477 245 G N 2.094 110.953 108.800 0.097 0.000 2.476 245 G HA2 -0.056 3.952 3.960 0.079 0.000 0.218 245 G HA3 -0.056 3.952 3.960 0.079 0.000 0.218 245 G C 0.561 175.526 174.900 0.109 0.000 1.164 245 G CA 1.219 46.381 45.100 0.102 0.000 0.768 245 G HN 0.730 nan 8.290 nan 0.000 0.560 246 T N 2.637 117.264 114.554 0.123 0.000 3.327 246 T HA 0.435 4.833 4.350 0.079 0.000 0.373 246 T C -2.760 172.059 174.700 0.197 0.000 1.589 246 T CA -0.911 61.268 62.100 0.132 0.000 1.497 246 T CB 2.352 71.243 68.868 0.039 0.000 1.032 246 T HN 0.126 nan 8.240 nan 0.000 0.640 247 P HA 0.513 nan 4.420 nan 0.000 0.284 247 P C -0.895 176.474 177.300 0.114 0.000 1.253 247 P CA -0.462 62.718 63.100 0.134 0.000 0.800 247 P CB 1.542 33.300 31.700 0.096 0.000 0.961 248 V N 3.262 123.230 119.914 0.091 0.000 2.709 248 V HA 0.276 4.444 4.120 0.079 0.000 0.308 248 V C 0.742 176.858 176.094 0.036 0.000 1.062 248 V CA -1.079 61.248 62.300 0.046 0.000 0.901 248 V CB 1.817 33.632 31.823 -0.013 0.000 1.003 248 V HN 0.513 nan 8.190 nan 0.000 0.425 249 V N 0.963 120.893 119.914 0.025 0.000 3.051 249 V HA 0.838 5.005 4.120 0.079 0.000 0.306 249 V C 1.073 177.182 176.094 0.025 0.000 1.083 249 V CA 0.509 62.823 62.300 0.023 0.000 1.104 249 V CB 0.658 32.489 31.823 0.013 0.000 1.027 249 V HN 2.099 nan 8.190 nan 0.000 0.483 250 G N 1.609 110.431 108.800 0.036 0.000 2.248 250 G HA2 0.063 4.070 3.960 0.079 0.000 0.252 250 G HA3 0.063 4.070 3.960 0.079 0.000 0.252 250 G C 0.301 175.237 174.900 0.060 0.000 1.085 250 G CA 0.061 45.187 45.100 0.043 0.000 0.845 250 G HN 1.767 nan 8.290 nan 0.000 0.494 251 G N -1.285 107.569 108.800 0.090 0.000 2.642 251 G HA2 0.705 4.713 3.960 0.079 0.000 0.291 251 G HA3 0.705 4.713 3.960 0.079 0.000 0.291 251 G C 0.412 175.398 174.900 0.144 0.000 1.345 251 G CA -1.220 43.946 45.100 0.110 0.000 1.043 251 G HN 0.654 nan 8.290 nan 0.000 0.528 252 L N 0.951 122.254 121.223 0.133 0.000 2.453 252 L HA 0.215 4.603 4.340 0.079 0.000 0.272 252 L C 1.520 178.487 176.870 0.162 0.000 1.182 252 L CA -0.387 54.523 54.840 0.117 0.000 0.858 252 L CB 0.736 42.841 42.059 0.077 0.000 1.120 252 L HN 0.722 nan 8.230 nan 0.000 0.474 253 T N -0.789 113.832 114.554 0.112 0.000 2.816 253 T HA 0.040 4.437 4.350 0.079 0.000 0.282 253 T C 0.981 175.476 174.700 -0.341 0.000 0.993 253 T CA -0.272 61.851 62.100 0.038 0.000 0.994 253 T CB 0.650 69.580 68.868 0.104 0.000 1.025 253 T HN 0.497 nan 8.240 nan 0.000 0.529 254 Y N 1.645 121.246 120.300 -1.165 0.000 2.069 254 Y HA -0.212 4.375 4.550 0.062 0.000 0.278 254 Y C 2.897 178.594 175.900 -0.337 0.000 1.175 254 Y CA 2.013 59.569 58.100 -0.906 0.000 1.134 254 Y CB -0.237 37.644 38.460 -0.965 0.000 0.965 254 Y HN 0.653 nan 8.280 nan 0.000 0.498 255 R N 0.035 120.512 120.500 -0.038 0.000 2.083 255 R HA -0.200 4.188 4.340 0.079 0.000 0.237 255 R C 2.213 178.524 176.300 0.019 0.000 1.137 255 R CA 2.043 58.162 56.100 0.031 0.000 0.951 255 R CB -0.361 29.974 30.300 0.059 0.000 0.851 255 R HN 0.506 nan 8.270 nan 0.000 0.434 256 E N -0.644 119.557 120.200 0.001 0.000 2.150 256 E HA -0.119 4.279 4.350 0.079 0.000 0.193 256 E C 2.065 178.702 176.600 0.062 0.000 0.985 256 E CA 0.972 57.404 56.400 0.053 0.000 0.814 256 E CB -0.127 29.594 29.700 0.034 0.000 0.752 256 E HN 0.516 nan 8.360 nan 0.000 0.466 257 G N 1.213 109.997 108.800 -0.026 0.000 2.418 257 G HA2 -0.226 3.782 3.960 0.079 0.000 0.217 257 G HA3 -0.226 3.782 3.960 0.079 0.000 0.217 257 G C 1.548 176.424 174.900 -0.040 0.000 1.158 257 G CA 0.388 45.495 45.100 0.012 0.000 0.771 257 G HN 0.100 nan 8.290 nan 0.000 0.545 258 L N -1.285 119.859 121.223 -0.132 0.000 2.179 258 L HA 0.056 4.444 4.340 0.079 0.000 0.208 258 L C 2.539 179.403 176.870 -0.010 0.000 1.096 258 L CA 0.683 55.460 54.840 -0.106 0.000 0.779 258 L CB -0.320 41.680 42.059 -0.098 0.000 0.922 258 L HN 0.278 nan 8.230 nan 0.000 0.443 259 Y N 0.835 121.107 120.300 -0.046 0.000 2.220 259 Y HA -0.180 4.424 4.550 0.091 0.000 0.291 259 Y C 2.392 178.283 175.900 -0.015 0.000 1.129 259 Y CA 1.320 59.405 58.100 -0.024 0.000 1.161 259 Y CB -0.026 38.421 38.460 -0.022 0.000 0.997 259 Y HN -0.012 nan 8.280 nan 0.000 0.522 260 I N -0.288 120.330 120.570 0.079 0.000 2.163 260 I HA -0.360 3.858 4.170 0.079 0.000 0.243 260 I C 2.401 178.487 176.117 -0.051 0.000 1.085 260 I CA 2.149 63.466 61.300 0.028 0.000 1.347 260 I CB -0.734 37.321 38.000 0.092 0.000 1.044 260 I HN 0.361 nan 8.210 nan 0.000 0.408 261 T N -2.613 111.922 114.554 -0.031 0.000 3.023 261 T HA -0.031 4.366 4.350 0.079 0.000 0.266 261 T C 1.573 176.217 174.700 -0.093 0.000 1.093 261 T CA 0.646 62.708 62.100 -0.064 0.000 1.129 261 T CB -0.240 68.579 68.868 -0.083 0.000 0.899 261 T HN 0.374 nan 8.240 nan 0.000 0.491 262 E N 0.752 120.873 120.200 -0.132 0.000 2.152 262 E HA -0.080 4.318 4.350 0.079 0.000 0.192 262 E C 2.361 178.884 176.600 -0.129 0.000 0.983 262 E CA 0.795 57.134 56.400 -0.102 0.000 0.818 262 E CB 0.058 29.674 29.700 -0.140 0.000 0.758 262 E HN 0.475 nan 8.360 nan 0.000 0.467 263 E N 0.725 120.759 120.200 -0.278 0.000 2.051 263 E HA -0.092 4.305 4.350 0.079 0.000 0.189 263 E C 2.192 178.696 176.600 -0.160 0.000 0.979 263 E CA 0.489 56.727 56.400 -0.271 0.000 0.803 263 E CB -0.139 29.331 29.700 -0.385 0.000 0.761 263 E HN 0.291 nan 8.360 nan 0.000 0.451 264 I N 0.890 121.388 120.570 -0.120 0.000 2.163 264 I HA -0.339 3.879 4.170 0.079 0.000 0.243 264 I C 2.550 178.611 176.117 -0.094 0.000 1.085 264 I CA 1.432 62.680 61.300 -0.087 0.000 1.347 264 I CB -0.346 37.617 38.000 -0.061 0.000 1.044 264 I HN 0.111 nan 8.210 nan 0.000 0.408 265 Y N 2.218 122.421 120.300 -0.161 0.000 2.081 265 Y HA -0.329 4.267 4.550 0.077 0.000 0.280 265 Y C 2.296 178.132 175.900 -0.106 0.000 1.163 265 Y CA 1.732 59.738 58.100 -0.157 0.000 1.135 265 Y CB -0.624 37.736 38.460 -0.166 0.000 0.970 265 Y HN -0.020 nan 8.280 nan 0.000 0.498 266 K N -0.218 119.852 120.400 -0.549 0.000 2.520 266 K HA -0.155 4.212 4.320 0.079 0.000 0.197 266 K C 1.870 178.234 176.600 -0.392 0.000 1.044 266 K CA 1.531 57.482 56.287 -0.560 0.000 0.938 266 K CB -0.355 31.999 32.500 -0.244 0.000 0.767 266 K HN 0.683 nan 8.250 nan 0.000 0.481 267 T N -3.779 110.593 114.554 -0.303 0.000 3.043 267 T HA 0.067 4.465 4.350 0.079 0.000 0.263 267 T C 1.630 176.210 174.700 -0.199 0.000 1.094 267 T CA 0.618 62.603 62.100 -0.192 0.000 1.127 267 T CB 0.018 68.813 68.868 -0.123 0.000 0.905 267 T HN 0.304 nan 8.240 nan 0.000 0.490 268 G N 1.303 109.931 108.800 -0.285 0.000 2.168 268 G HA2 -0.242 3.765 3.960 0.079 0.000 0.263 268 G HA3 -0.242 3.765 3.960 0.079 0.000 0.263 268 G C 0.595 175.440 174.900 -0.091 0.000 0.977 268 G CA 0.519 45.499 45.100 -0.200 0.000 0.659 268 G HN 0.588 nan 8.290 nan 0.000 0.533 269 L N -0.293 120.878 121.223 -0.086 0.000 2.640 269 L HA 0.408 4.796 4.340 0.079 0.000 0.230 269 L C 1.245 178.101 176.870 -0.024 0.000 1.123 269 L CA -0.624 54.189 54.840 -0.045 0.000 0.900 269 L CB 0.216 42.250 42.059 -0.042 0.000 1.146 269 L HN 0.267 nan 8.230 nan 0.000 0.484 270 L N -0.371 120.836 121.223 -0.027 0.000 2.559 270 L HA -0.065 4.322 4.340 0.079 0.000 0.274 270 L C 1.081 177.967 176.870 0.026 0.000 1.205 270 L CA 0.943 55.773 54.840 -0.017 0.000 0.907 270 L CB 1.056 43.076 42.059 -0.066 0.000 1.153 270 L HN -0.018 nan 8.230 nan 0.000 0.490 271 S N 2.462 118.199 115.700 0.062 0.000 2.830 271 S HA 0.480 4.997 4.470 0.079 0.000 0.249 271 S C 0.402 175.005 174.600 0.005 0.000 1.084 271 S CA 0.322 58.565 58.200 0.071 0.000 0.852 271 S CB 0.109 63.403 63.200 0.157 0.000 0.802 271 S HN 0.863 nan 8.310 nan 0.000 0.481 272 G N 1.404 110.284 108.800 0.132 0.000 2.638 272 G HA2 0.652 4.659 3.960 0.079 0.000 0.302 272 G HA3 0.652 4.659 3.960 0.079 0.000 0.302 272 G C -2.088 172.730 174.900 -0.136 0.000 1.365 272 G CA -0.413 44.677 45.100 -0.016 0.000 0.987 272 G HN 0.364 nan 8.290 nan 0.000 0.495 273 L N 0.716 121.862 121.223 -0.127 0.000 2.434 273 L HA 0.789 5.177 4.340 0.079 0.000 0.260 273 L C -1.759 175.053 176.870 -0.097 0.000 0.983 273 L CA -0.826 53.912 54.840 -0.170 0.000 0.820 273 L CB 2.606 44.619 42.059 -0.077 0.000 1.361 273 L HN 0.420 nan 8.230 nan 0.000 0.410 274 D N 5.270 125.602 120.400 -0.114 0.000 2.757 274 D HA 0.480 5.168 4.640 0.079 0.000 0.249 274 D C -0.684 175.579 176.300 -0.062 0.000 1.168 274 D CA 0.226 54.195 54.000 -0.051 0.000 0.870 274 D CB 2.378 43.163 40.800 -0.026 0.000 1.411 274 D HN 0.448 nan 8.370 nan 0.000 0.525 275 I N 3.031 123.570 120.570 -0.051 0.000 2.371 275 I HA 0.238 4.455 4.170 0.079 0.000 0.282 275 I C -0.071 176.007 176.117 -0.065 0.000 1.031 275 I CA -0.363 60.899 61.300 -0.063 0.000 1.180 275 I CB 0.456 38.413 38.000 -0.072 0.000 1.336 275 I HN 0.099 nan 8.210 nan 0.000 0.467 276 M N 3.912 123.439 119.600 -0.122 0.000 2.762 276 M HA 0.423 4.950 4.480 0.079 0.000 0.306 276 M C 0.715 176.979 176.300 -0.060 0.000 1.223 276 M CA -0.507 54.709 55.300 -0.141 0.000 0.896 276 M CB 1.244 33.602 32.600 -0.403 0.000 1.684 276 M HN 0.392 nan 8.290 nan 0.000 0.491 277 E N -0.703 119.496 120.200 -0.002 0.000 2.791 277 E HA -0.130 4.267 4.350 0.079 0.000 0.271 277 E C -0.916 175.721 176.600 0.062 0.000 1.044 277 E CA 0.306 56.740 56.400 0.057 0.000 0.814 277 E CB -2.130 27.620 29.700 0.082 0.000 1.400 277 E HN 0.482 nan 8.360 nan 0.000 0.423 278 V N 1.600 121.541 119.914 0.046 0.000 2.432 278 V HA 0.193 4.361 4.120 0.079 0.000 0.271 278 V C 0.750 176.871 176.094 0.045 0.000 1.046 278 V CA 0.031 62.359 62.300 0.047 0.000 0.945 278 V CB 1.071 32.915 31.823 0.034 0.000 0.992 278 V HN 0.219 nan 8.190 nan 0.000 0.471 279 N N 5.784 124.512 118.700 0.048 0.000 2.623 279 N HA 0.329 5.116 4.740 0.079 0.000 0.256 279 N C -2.137 173.395 175.510 0.036 0.000 1.045 279 N CA -1.605 51.468 53.050 0.038 0.000 0.863 279 N CB 2.376 40.886 38.487 0.038 0.000 1.182 279 N HN 0.244 nan 8.380 nan 0.000 0.523 280 P HA -0.241 nan 4.420 nan 0.000 0.215 280 P C 1.396 178.711 177.300 0.025 0.000 1.163 280 P CA 1.532 64.649 63.100 0.028 0.000 0.894 280 P CB 0.122 31.836 31.700 0.024 0.000 0.791 281 S N -1.082 114.630 115.700 0.021 0.000 2.488 281 S HA -0.134 4.384 4.470 0.079 0.000 0.246 281 S C 1.689 176.301 174.600 0.019 0.000 0.992 281 S CA 1.043 59.253 58.200 0.017 0.000 0.963 281 S CB -1.481 61.727 63.200 0.012 0.000 0.754 281 S HN 0.105 nan 8.310 nan 0.000 0.519 282 L N 1.003 122.241 121.223 0.025 0.000 2.592 282 L HA 0.256 4.644 4.340 0.079 0.000 0.227 282 L C 1.421 178.309 176.870 0.029 0.000 1.127 282 L CA 0.002 54.859 54.840 0.028 0.000 0.884 282 L CB -0.748 41.333 42.059 0.036 0.000 1.065 282 L HN 0.434 nan 8.230 nan 0.000 0.457 283 G N 0.996 109.813 108.800 0.028 0.000 2.358 283 G HA2 0.079 4.086 3.960 0.079 0.000 0.273 283 G HA3 0.079 4.086 3.960 0.079 0.000 0.273 283 G C 1.018 175.931 174.900 0.020 0.000 1.215 283 G CA -0.397 44.719 45.100 0.027 0.000 0.910 283 G HN 0.365 nan 8.290 nan 0.000 0.467 284 K N 0.799 121.210 120.400 0.018 0.000 2.504 284 K HA 0.017 4.384 4.320 0.079 0.000 0.195 284 K C 0.636 177.243 176.600 0.012 0.000 1.036 284 K CA 0.888 57.183 56.287 0.014 0.000 0.984 284 K CB -0.138 32.370 32.500 0.012 0.000 0.788 284 K HN 0.507 nan 8.250 nan 0.000 0.488 285 T N -3.873 110.689 114.554 0.013 0.000 2.816 285 T HA 0.289 4.687 4.350 0.079 0.000 0.299 285 T C -2.553 172.155 174.700 0.013 0.000 1.230 285 T CA -1.724 60.382 62.100 0.011 0.000 1.007 285 T CB 2.012 70.885 68.868 0.008 0.000 1.289 285 T HN -0.338 nan 8.240 nan 0.000 0.508 286 P HA -0.081 nan 4.420 nan 0.000 0.215 286 P C 1.171 178.480 177.300 0.016 0.000 1.153 286 P CA 1.456 64.564 63.100 0.013 0.000 0.853 286 P CB -0.017 31.689 31.700 0.010 0.000 0.788 287 E N -0.314 119.895 120.200 0.014 0.000 2.511 287 E HA -0.115 4.282 4.350 0.079 0.000 0.196 287 E C 1.638 178.252 176.600 0.024 0.000 1.066 287 E CA 0.921 57.331 56.400 0.017 0.000 0.871 287 E CB -0.907 28.801 29.700 0.012 0.000 0.863 287 E HN 0.287 nan 8.360 nan 0.000 0.520 288 E N 0.155 120.369 120.200 0.023 0.000 2.170 288 E HA -0.043 4.355 4.350 0.079 0.000 0.191 288 E C 1.632 178.256 176.600 0.040 0.000 0.981 288 E CA 0.829 57.246 56.400 0.030 0.000 0.830 288 E CB 0.310 30.024 29.700 0.024 0.000 0.775 288 E HN 0.245 nan 8.360 nan 0.000 0.470 289 V N 1.021 120.956 119.914 0.034 0.000 2.407 289 V HA -0.195 3.973 4.120 0.079 0.000 0.245 289 V C 2.609 178.728 176.094 0.041 0.000 1.041 289 V CA 2.062 64.384 62.300 0.037 0.000 1.040 289 V CB -0.721 31.119 31.823 0.028 0.000 0.671 289 V HN 0.431 nan 8.190 nan 0.000 0.455 290 T N -1.457 113.120 114.554 0.037 0.000 2.951 290 T HA -0.181 4.216 4.350 0.079 0.000 0.268 290 T C 1.947 176.680 174.700 0.055 0.000 1.073 290 T CA 1.099 63.222 62.100 0.039 0.000 1.134 290 T CB -0.275 68.611 68.868 0.030 0.000 0.884 290 T HN 0.368 nan 8.240 nan 0.000 0.479 291 R N 0.709 121.248 120.500 0.064 0.000 2.153 291 R HA -0.019 4.369 4.340 0.079 0.000 0.218 291 R C 2.101 178.479 176.300 0.130 0.000 1.072 291 R CA 1.364 57.522 56.100 0.096 0.000 0.990 291 R CB -0.473 29.879 30.300 0.087 0.000 0.889 291 R HN 0.407 nan 8.270 nan 0.000 0.452 292 T N 0.255 114.871 114.554 0.103 0.000 2.809 292 T HA -0.042 4.356 4.350 0.079 0.000 0.260 292 T C 1.805 176.552 174.700 0.078 0.000 1.039 292 T CA 1.208 63.370 62.100 0.104 0.000 1.141 292 T CB -0.025 68.892 68.868 0.083 0.000 0.869 292 T HN -0.001 nan 8.240 nan 0.000 0.437 293 V N 2.662 122.611 119.914 0.059 0.000 2.358 293 V HA -0.149 4.018 4.120 0.079 0.000 0.246 293 V C 2.424 178.541 176.094 0.039 0.000 1.047 293 V CA 1.366 63.688 62.300 0.038 0.000 1.035 293 V CB -0.624 31.218 31.823 0.031 0.000 0.658 293 V HN 0.419 nan 8.190 nan 0.000 0.452 294 N N 0.207 118.945 118.700 0.064 0.000 2.084 294 N HA -0.137 4.650 4.740 0.079 0.000 0.190 294 N C 1.940 177.515 175.510 0.108 0.000 1.030 294 N CA 1.978 55.075 53.050 0.079 0.000 0.849 294 N CB -0.670 37.872 38.487 0.093 0.000 1.012 294 N HN 0.405 nan 8.380 nan 0.000 0.423 295 T N 0.809 115.458 114.554 0.159 0.000 2.881 295 T HA -0.018 4.379 4.350 0.079 0.000 0.270 295 T C 1.831 176.485 174.700 -0.078 0.000 1.068 295 T CA 1.165 63.347 62.100 0.135 0.000 1.131 295 T CB -0.175 68.826 68.868 0.221 0.000 0.871 295 T HN 0.341 nan 8.240 nan 0.000 0.479 296 A N 0.547 123.336 122.820 -0.053 0.000 1.970 296 A HA 0.064 4.431 4.320 0.079 0.000 0.216 296 A C 2.491 179.994 177.584 -0.135 0.000 1.170 296 A CA 0.781 52.739 52.037 -0.132 0.000 0.645 296 A CB -0.631 18.328 19.000 -0.068 0.000 0.816 296 A HN 0.359 nan 8.150 nan 0.000 0.447 297 V N -0.211 119.664 119.914 -0.064 0.000 2.453 297 V HA -0.182 3.985 4.120 0.079 0.000 0.247 297 V C 2.983 179.039 176.094 -0.063 0.000 1.048 297 V CA 1.754 64.026 62.300 -0.047 0.000 1.049 297 V CB -0.887 30.930 31.823 -0.010 0.000 0.672 297 V HN 0.586 nan 8.190 nan 0.000 0.457 298 A N -0.050 122.729 122.820 -0.069 0.000 1.929 298 A HA -0.099 4.269 4.320 0.079 0.000 0.216 298 A C 2.101 179.575 177.584 -0.185 0.000 1.176 298 A CA 1.284 53.270 52.037 -0.085 0.000 0.628 298 A CB -0.372 18.612 19.000 -0.026 0.000 0.816 298 A HN 0.385 nan 8.150 nan 0.000 0.444 299 I N 0.459 120.855 120.570 -0.290 0.000 2.252 299 I HA -0.162 4.055 4.170 0.079 0.000 0.245 299 I C 2.453 178.389 176.117 -0.301 0.000 1.102 299 I CA 1.955 63.016 61.300 -0.400 0.000 1.385 299 I CB -1.934 35.626 38.000 -0.733 0.000 1.064 299 I HN 0.257 nan 8.210 nan 0.000 0.414 300 T N 1.653 116.079 114.554 -0.213 0.000 2.708 300 T HA -0.089 4.309 4.350 0.079 0.000 0.266 300 T C 2.142 176.867 174.700 0.041 0.000 1.037 300 T CA 1.050 63.109 62.100 -0.068 0.000 1.146 300 T CB -0.363 68.507 68.868 0.003 0.000 0.865 300 T HN 0.233 nan 8.240 nan 0.000 0.435 301 L N 0.763 121.984 121.223 -0.002 0.000 2.131 301 L HA -0.044 4.343 4.340 0.079 0.000 0.210 301 L C 3.071 179.900 176.870 -0.069 0.000 1.092 301 L CA 1.102 55.950 54.840 0.012 0.000 0.759 301 L CB -0.748 41.298 42.059 -0.021 0.000 0.903 301 L HN 0.265 nan 8.230 nan 0.000 0.435 302 A N -0.742 122.002 122.820 -0.127 0.000 1.930 302 A HA -0.201 4.167 4.320 0.079 0.000 0.217 302 A C 2.373 179.814 177.584 -0.237 0.000 1.175 302 A CA 1.570 53.508 52.037 -0.166 0.000 0.627 302 A CB -1.066 17.845 19.000 -0.148 0.000 0.815 302 A HN 0.520 nan 8.150 nan 0.000 0.443 303 C N -1.804 117.314 119.300 -0.303 0.000 2.410 303 C HA -0.051 4.456 4.460 0.079 0.000 0.281 303 C C 1.190 175.739 174.990 -0.734 0.000 1.318 303 C CA 0.476 59.189 59.018 -0.509 0.000 1.776 303 C CB -1.587 25.718 27.740 -0.726 0.000 1.942 303 C HN 0.554 nan 8.230 nan 0.000 0.508 304 F N 0.006 119.806 119.950 -0.251 0.000 2.923 304 F HA 0.450 5.025 4.527 0.081 0.000 0.314 304 F C 1.458 176.846 175.800 -0.688 0.000 1.196 304 F CA 0.487 58.274 58.000 -0.354 0.000 1.320 304 F CB -0.241 38.648 39.000 -0.184 0.000 0.953 304 F HN 0.251 nan 8.300 nan 0.000 0.505 305 G N -0.105 108.022 108.800 -1.123 0.000 2.284 305 G HA2 -0.248 3.759 3.960 0.079 0.000 0.216 305 G HA3 -0.248 3.759 3.960 0.079 0.000 0.216 305 G C 0.195 174.850 174.900 -0.408 0.000 1.009 305 G CA -0.553 43.910 45.100 -1.061 0.000 0.625 305 G HN 0.223 nan 8.290 nan 0.000 0.501 306 L N 2.008 123.082 121.223 -0.247 0.000 2.615 306 L HA 0.464 4.851 4.340 0.079 0.000 0.271 306 L C 0.859 177.674 176.870 -0.092 0.000 1.183 306 L CA 0.474 55.241 54.840 -0.122 0.000 0.933 306 L CB 0.499 42.511 42.059 -0.078 0.000 1.199 306 L HN 0.549 nan 8.230 nan 0.000 0.487 307 A N 5.267 128.059 122.820 -0.046 0.000 2.330 307 A HA 0.430 4.797 4.320 0.079 0.000 0.327 307 A C 0.887 178.478 177.584 0.011 0.000 1.155 307 A CA -0.674 51.358 52.037 -0.009 0.000 0.803 307 A CB 1.121 20.131 19.000 0.017 0.000 1.208 307 A HN 0.875 nan 8.150 nan 0.000 0.477 308 R N 0.468 120.982 120.500 0.024 0.000 2.193 308 R HA -0.142 4.245 4.340 0.079 0.000 0.229 308 R C 1.508 177.832 176.300 0.041 0.000 1.110 308 R CA 1.846 57.969 56.100 0.039 0.000 0.988 308 R CB 0.082 30.415 30.300 0.055 0.000 0.871 308 R HN 0.963 nan 8.270 nan 0.000 0.458 309 E N -0.726 119.500 120.200 0.043 0.000 2.435 309 E HA 0.100 4.497 4.350 0.079 0.000 0.195 309 E C 0.548 177.176 176.600 0.048 0.000 1.029 309 E CA 0.468 56.896 56.400 0.046 0.000 0.865 309 E CB 0.408 30.138 29.700 0.050 0.000 0.833 309 E HN 0.200 nan 8.360 nan 0.000 0.510 310 G N -0.100 108.727 108.800 0.044 0.000 2.392 310 G HA2 0.018 4.026 3.960 0.079 0.000 0.677 310 G HA3 0.018 4.026 3.960 0.079 0.000 0.677 310 G C -1.691 173.241 174.900 0.053 0.000 1.334 310 G CA -0.616 44.515 45.100 0.051 0.000 0.961 310 G HN 0.160 nan 8.290 nan 0.000 0.616 311 N N -0.476 118.260 118.700 0.060 0.000 2.264 311 N HA 0.747 5.534 4.740 0.079 0.000 0.288 311 N C -0.891 174.680 175.510 0.102 0.000 1.094 311 N CA -0.722 52.350 53.050 0.036 0.000 0.817 311 N CB 1.920 40.406 38.487 -0.001 0.000 1.604 311 N HN 1.084 nan 8.380 nan 0.000 0.473 312 H N -1.312 117.765 119.070 0.012 0.000 2.947 312 H HA 0.582 5.185 4.556 0.078 0.000 0.354 312 H C -0.516 174.819 175.328 0.012 0.000 1.085 312 H CA -1.017 55.037 56.048 0.010 0.000 1.253 312 H CB 0.872 30.640 29.762 0.011 0.000 1.757 312 H HN 0.231 nan 8.280 nan 0.000 0.523 313 K N 0.000 120.465 120.400 0.108 0.000 2.780 313 K HA 0.000 4.368 4.320 0.079 0.000 0.191 313 K CA 0.000 56.320 56.287 0.054 0.000 0.838 313 K CB 0.000 32.540 32.500 0.067 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543