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 3h06_1_H DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.725 174.700 0.041 0.000 1.109 5 T CA 0.000 62.139 62.100 0.065 0.000 1.349 5 T CB 0.000 68.898 68.868 0.050 0.000 0.612 6 V N 3.502 123.448 119.914 0.054 0.000 2.572 6 V HA 0.192 4.311 4.120 -0.002 0.000 0.291 6 V C 0.638 176.753 176.094 0.035 0.000 1.039 6 V CA -0.325 61.931 62.300 -0.074 0.000 1.055 6 V CB 1.175 32.754 31.823 -0.407 0.000 0.969 6 V HN 0.708 nan 8.190 nan 0.000 0.482 7 V N 6.785 126.687 119.914 -0.020 0.000 2.372 7 V HA 0.182 4.301 4.120 -0.002 0.000 0.261 7 V C 0.172 176.259 176.094 -0.012 0.000 1.055 7 V CA -0.174 62.129 62.300 0.006 0.000 0.930 7 V CB 1.262 33.075 31.823 -0.016 0.000 1.031 7 V HN 0.619 nan 8.190 nan 0.000 0.479 8 V N 4.660 124.592 119.914 0.029 0.000 2.407 8 V HA 0.380 4.499 4.120 -0.002 0.000 0.278 8 V C 0.463 176.530 176.094 -0.045 0.000 1.037 8 V CA -0.139 62.153 62.300 -0.014 0.000 0.900 8 V CB 1.812 33.637 31.823 0.004 0.000 0.983 8 V HN 0.878 nan 8.190 nan 0.000 0.459 9 T N 3.647 118.158 114.554 -0.071 0.000 2.859 9 T HA 0.652 5.001 4.350 -0.002 0.000 0.281 9 T C -0.403 174.231 174.700 -0.110 0.000 1.005 9 T CA -0.100 61.946 62.100 -0.089 0.000 1.025 9 T CB 1.414 70.233 68.868 -0.081 0.000 0.977 9 T HN 0.913 nan 8.240 nan 0.000 0.458 10 T N 3.622 118.089 114.554 -0.144 0.000 2.792 10 T HA 0.639 4.988 4.350 -0.002 0.000 0.303 10 T C -1.441 173.143 174.700 -0.194 0.000 1.310 10 T CA -0.702 61.303 62.100 -0.158 0.000 1.007 10 T CB 1.270 70.038 68.868 -0.166 0.000 1.335 10 T HN 0.706 nan 8.240 nan 0.000 0.504 11 I N 1.569 122.015 120.570 -0.207 0.000 3.023 11 I HA 0.620 4.789 4.170 -0.002 0.000 0.312 11 I C -1.113 174.913 176.117 -0.151 0.000 1.056 11 I CA -1.505 59.653 61.300 -0.237 0.000 1.033 11 I CB 1.719 39.444 38.000 -0.459 0.000 1.233 11 I HN 0.605 nan 8.210 nan 0.000 0.462 12 L N 4.310 125.464 121.223 -0.115 0.000 2.302 12 L HA 0.348 4.687 4.340 -0.002 0.000 0.285 12 L C -0.925 175.942 176.870 -0.006 0.000 1.090 12 L CA 0.157 54.968 54.840 -0.049 0.000 0.866 12 L CB 0.206 42.248 42.059 -0.029 0.000 1.244 12 L HN 0.508 nan 8.230 nan 0.000 0.435 13 E N 1.734 121.954 120.200 0.034 0.000 2.290 13 E HA 0.358 4.708 4.350 -0.002 0.000 0.274 13 E C -1.205 175.406 176.600 0.018 0.000 0.889 13 E CA -0.385 56.080 56.400 0.108 0.000 0.760 13 E CB 1.899 31.759 29.700 0.267 0.000 1.206 13 E HN 0.258 nan 8.360 nan 0.000 0.419 14 S N 4.702 120.303 115.700 -0.165 0.000 2.537 14 S HA 0.402 4.871 4.470 -0.002 0.000 0.275 14 S C -2.087 171.824 174.600 -1.148 0.000 1.272 14 S CA -1.008 56.862 58.200 -0.550 0.000 1.050 14 S CB 1.129 64.048 63.200 -0.468 0.000 0.961 14 S HN 0.450 nan 8.310 nan 0.000 0.496 15 P HA 0.259 nan 4.420 nan 0.000 0.263 15 P C -0.328 176.463 177.300 -0.849 0.000 1.821 15 P CA -0.223 62.245 63.100 -1.053 0.000 1.186 15 P CB -0.072 31.018 31.700 -1.016 0.000 1.623 16 Y N 0.132 120.209 120.300 -0.371 0.000 2.286 16 Y HA 0.114 4.662 4.550 -0.002 0.000 0.293 16 Y C 1.555 177.303 175.900 -0.253 0.000 1.124 16 Y CA 0.720 58.709 58.100 -0.186 0.000 1.178 16 Y CB 0.140 38.561 38.460 -0.065 0.000 1.010 16 Y HN -0.060 nan 8.280 nan 0.000 0.536 17 V N 0.218 120.061 119.914 -0.120 0.000 2.851 17 V HA 0.542 4.661 4.120 -0.002 0.000 0.290 17 V C -1.707 174.335 176.094 -0.086 0.000 1.330 17 V CA -0.921 61.300 62.300 -0.132 0.000 0.944 17 V CB 1.266 33.031 31.823 -0.096 0.000 1.090 17 V HN 0.129 nan 8.190 nan 0.000 0.436 18 M N 6.400 125.969 119.600 -0.052 0.000 2.622 18 M HA 0.720 5.199 4.480 -0.002 0.000 0.276 18 M C -0.729 175.610 176.300 0.064 0.000 1.265 18 M CA -0.751 54.550 55.300 0.001 0.000 0.850 18 M CB 2.102 34.682 32.600 -0.032 0.000 1.720 18 M HN 0.468 nan 8.290 nan 0.000 0.465 19 M N 1.463 121.079 119.600 0.026 0.000 2.245 19 M HA 0.287 4.766 4.480 -0.002 0.000 0.344 19 M C -0.109 176.234 176.300 0.071 0.000 1.170 19 M CA 0.307 55.584 55.300 -0.039 0.000 1.135 19 M CB -0.320 32.128 32.600 -0.254 0.000 1.574 19 M HN 0.537 nan 8.290 nan 0.000 0.452 20 K N 1.766 122.220 120.400 0.089 0.000 2.276 20 K HA 0.050 4.369 4.320 -0.002 0.000 0.259 20 K C 0.346 177.032 176.600 0.142 0.000 1.001 20 K CA -0.097 56.258 56.287 0.114 0.000 0.927 20 K CB 0.540 33.089 32.500 0.082 0.000 0.969 20 K HN 0.449 nan 8.250 nan 0.000 0.490 21 K N 2.891 123.351 120.400 0.100 0.000 3.277 21 K HA -0.054 4.265 4.320 -0.002 0.000 0.291 21 K C -0.023 176.586 176.600 0.014 0.000 0.994 21 K CA 0.284 56.613 56.287 0.070 0.000 1.147 21 K CB -0.639 31.896 32.500 0.059 0.000 1.185 21 K HN 0.582 nan 8.250 nan 0.000 0.422 22 N N -1.531 117.156 118.700 -0.022 0.000 3.361 22 N HA -0.125 4.614 4.740 -0.002 0.000 0.153 22 N C 0.583 175.988 175.510 -0.175 0.000 1.094 22 N CA 0.014 52.989 53.050 -0.124 0.000 2.730 22 N CB -1.249 37.202 38.487 -0.059 0.000 1.175 22 N HN 0.388 nan 8.380 nan 0.000 0.776 23 H N 1.558 120.598 119.070 -0.049 0.000 2.400 23 H HA -0.199 4.356 4.556 -0.001 0.000 0.295 23 H C 1.739 177.017 175.328 -0.082 0.000 1.118 23 H CA 2.170 58.162 56.048 -0.092 0.000 1.256 23 H CB -0.283 29.401 29.762 -0.131 0.000 1.365 23 H HN 0.505 nan 8.280 nan 0.000 0.502 24 E N 1.094 120.972 120.200 -0.537 0.000 2.187 24 E HA -0.259 4.090 4.350 -0.002 0.000 0.199 24 E C 1.980 178.515 176.600 -0.109 0.000 1.004 24 E CA 1.894 58.148 56.400 -0.243 0.000 0.813 24 E CB -0.424 29.088 29.700 -0.313 0.000 0.736 24 E HN 0.676 nan 8.360 nan 0.000 0.468 25 M N 0.275 119.807 119.600 -0.113 0.000 2.435 25 M HA 0.163 4.642 4.480 -0.002 0.000 0.265 25 M C 1.185 177.461 176.300 -0.041 0.000 1.104 25 M CA 0.373 55.635 55.300 -0.064 0.000 1.140 25 M CB 0.193 32.756 32.600 -0.061 0.000 1.372 25 M HN 0.007 nan 8.290 nan 0.000 0.456 26 L N 0.480 121.679 121.223 -0.039 0.000 2.469 26 L HA 0.258 4.597 4.340 -0.002 0.000 0.253 26 L C 0.332 177.184 176.870 -0.031 0.000 1.143 26 L CA -0.403 54.420 54.840 -0.029 0.000 0.804 26 L CB 0.628 42.672 42.059 -0.025 0.000 1.214 26 L HN 0.173 nan 8.230 nan 0.000 0.476 27 E N -1.024 119.158 120.200 -0.030 0.000 2.458 27 E HA 0.609 4.958 4.350 -0.002 0.000 0.278 27 E C -0.160 176.428 176.600 -0.021 0.000 1.004 27 E CA -0.498 55.885 56.400 -0.029 0.000 0.823 27 E CB 1.588 31.281 29.700 -0.013 0.000 1.396 27 E HN 0.700 nan 8.360 nan 0.000 0.463 28 G N 1.555 110.355 108.800 -0.000 0.000 2.547 28 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.271 28 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.271 28 G C 0.314 175.268 174.900 0.091 0.000 1.209 28 G CA 0.410 45.532 45.100 0.036 0.000 0.959 28 G HN 0.590 nan 8.290 nan 0.000 0.563 29 N N 0.801 119.562 118.700 0.102 0.000 2.409 29 N HA -0.015 4.724 4.740 -0.002 0.000 0.179 29 N C 1.927 177.539 175.510 0.170 0.000 1.032 29 N CA 1.212 54.384 53.050 0.203 0.000 0.898 29 N CB -0.170 38.374 38.487 0.096 0.000 0.971 29 N HN 0.699 nan 8.380 nan 0.000 0.441 30 E N 1.120 121.357 120.200 0.062 0.000 2.265 30 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 30 E C 1.424 178.022 176.600 -0.003 0.000 0.996 30 E CA 0.506 56.929 56.400 0.038 0.000 0.832 30 E CB 0.177 29.885 29.700 0.012 0.000 0.756 30 E HN 0.340 nan 8.360 nan 0.000 0.491 31 R N -0.678 119.752 120.500 -0.117 0.000 2.096 31 R HA -0.103 4.237 4.340 -0.002 0.000 0.235 31 R C 0.384 176.486 176.300 -0.330 0.000 1.127 31 R CA 0.926 56.844 56.100 -0.304 0.000 0.968 31 R CB -0.136 29.777 30.300 -0.644 0.000 0.861 31 R HN 0.124 nan 8.270 nan 0.000 0.440 32 Y N 0.606 120.926 120.300 0.034 0.000 2.432 32 Y HA 0.281 4.831 4.550 -0.001 0.000 0.322 32 Y C 0.276 176.186 175.900 0.018 0.000 1.246 32 Y CA -1.137 56.969 58.100 0.009 0.000 1.268 32 Y CB 0.948 39.401 38.460 -0.011 0.000 1.276 32 Y HN 0.038 nan 8.280 nan 0.000 0.499 33 E N -0.337 119.950 120.200 0.145 0.000 2.407 33 E HA 0.750 5.099 4.350 -0.002 0.000 0.279 33 E C -0.871 175.564 176.600 -0.275 0.000 1.012 33 E CA -1.077 55.350 56.400 0.046 0.000 0.800 33 E CB 2.248 32.054 29.700 0.178 0.000 1.276 33 E HN 0.959 nan 8.360 nan 0.000 0.452 34 G N 0.310 108.708 108.800 -0.669 0.000 2.359 34 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.314 34 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.314 34 G C -0.493 173.751 174.900 -1.094 0.000 1.364 34 G CA -0.325 43.915 45.100 -1.434 0.000 0.978 34 G HN 0.648 nan 8.290 nan 0.000 0.615 35 Y N 0.009 119.566 120.300 -1.239 0.000 2.030 35 Y HA -0.280 4.269 4.550 -0.002 0.000 0.272 35 Y C 3.104 178.917 175.900 -0.145 0.000 1.185 35 Y CA 3.410 61.268 58.100 -0.404 0.000 1.120 35 Y CB -0.605 37.855 38.460 0.000 0.000 0.955 35 Y HN 0.603 nan 8.280 nan 0.000 0.495 36 C N -1.019 118.284 119.300 0.006 0.000 2.425 36 C HA -0.157 4.302 4.460 -0.002 0.000 0.277 36 C C 2.813 177.692 174.990 -0.184 0.000 1.280 36 C CA 0.969 59.926 59.018 -0.101 0.000 1.744 36 C CB -1.293 26.459 27.740 0.020 0.000 1.989 36 C HN 0.561 nan 8.230 nan 0.000 0.491 37 V N 1.340 121.163 119.914 -0.152 0.000 2.324 37 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 37 V C 2.102 178.163 176.094 -0.055 0.000 1.060 37 V CA 2.363 64.618 62.300 -0.075 0.000 1.042 37 V CB -0.658 31.151 31.823 -0.024 0.000 0.650 37 V HN 0.496 nan 8.190 nan 0.000 0.450 38 D N -0.435 119.919 120.400 -0.076 0.000 2.117 38 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 38 D C 1.923 178.132 176.300 -0.152 0.000 0.982 38 D CA 0.929 54.907 54.000 -0.037 0.000 0.828 38 D CB -0.302 40.532 40.800 0.056 0.000 0.967 38 D HN 0.342 nan 8.370 nan 0.000 0.464 39 L N 0.963 122.000 121.223 -0.310 0.000 2.083 39 L HA -0.036 4.303 4.340 -0.002 0.000 0.209 39 L C 2.068 178.769 176.870 -0.282 0.000 1.083 39 L CA 1.555 56.176 54.840 -0.365 0.000 0.752 39 L CB -0.795 40.927 42.059 -0.563 0.000 0.899 39 L HN -0.034 nan 8.230 nan 0.000 0.433 40 A N -0.522 122.137 122.820 -0.269 0.000 1.933 40 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 40 A C 2.458 179.795 177.584 -0.410 0.000 1.175 40 A CA 1.816 53.647 52.037 -0.345 0.000 0.628 40 A CB -1.105 17.683 19.000 -0.352 0.000 0.814 40 A HN 0.570 nan 8.150 nan 0.000 0.444 41 A N -0.296 122.411 122.820 -0.188 0.000 1.858 41 A HA -0.154 4.166 4.320 -0.002 0.000 0.216 41 A C 1.945 179.486 177.584 -0.071 0.000 1.190 41 A CA 1.664 53.683 52.037 -0.029 0.000 0.617 41 A CB -0.473 18.572 19.000 0.075 0.000 0.827 41 A HN 0.459 nan 8.150 nan 0.000 0.443 42 E N -0.026 120.133 120.200 -0.069 0.000 2.110 42 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 42 E C 2.056 178.653 176.600 -0.005 0.000 0.988 42 E CA 0.933 57.337 56.400 0.007 0.000 0.804 42 E CB -0.393 29.265 29.700 -0.070 0.000 0.745 42 E HN 0.565 nan 8.360 nan 0.000 0.458 43 I N 1.159 121.638 120.570 -0.152 0.000 2.142 43 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 43 I C 2.448 178.395 176.117 -0.283 0.000 1.078 43 I CA 1.166 62.377 61.300 -0.148 0.000 1.343 43 I CB -1.564 36.361 38.000 -0.126 0.000 1.046 43 I HN -0.046 nan 8.210 nan 0.000 0.405 44 A N 0.508 122.960 122.820 -0.613 0.000 2.070 44 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 44 A C 2.428 179.672 177.584 -0.567 0.000 1.159 44 A CA 1.856 53.138 52.037 -1.257 0.000 0.656 44 A CB -0.524 17.888 19.000 -0.981 0.000 0.800 44 A HN 0.466 nan 8.150 nan 0.000 0.453 45 K N -0.952 119.313 120.400 -0.225 0.000 1.980 45 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 45 K C 1.680 178.217 176.600 -0.105 0.000 1.043 45 K CA 1.453 57.671 56.287 -0.115 0.000 0.938 45 K CB -0.337 32.143 32.500 -0.033 0.000 0.724 45 K HN 0.501 nan 8.250 nan 0.000 0.438 46 H N -1.029 117.973 119.070 -0.113 0.000 2.568 46 H HA -0.025 4.530 4.556 -0.002 0.000 0.281 46 H C 1.132 176.438 175.328 -0.036 0.000 1.028 46 H CA 0.905 56.917 56.048 -0.059 0.000 1.199 46 H CB -0.082 29.656 29.762 -0.040 0.000 1.352 46 H HN 0.223 nan 8.280 nan 0.000 0.605 47 C N -1.191 118.127 119.300 0.030 0.000 3.392 47 C HA 0.426 4.885 4.460 -0.002 0.000 0.301 47 C C 1.367 176.423 174.990 0.110 0.000 1.354 47 C CA 0.305 59.385 59.018 0.103 0.000 1.732 47 C CB -0.273 27.618 27.740 0.251 0.000 2.269 47 C HN 0.773 nan 8.230 nan 0.000 0.673 48 G N 2.367 111.160 108.800 -0.012 0.000 2.351 48 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.297 48 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.297 48 G C -0.474 174.514 174.900 0.147 0.000 1.054 48 G CA 0.672 45.788 45.100 0.027 0.000 1.123 48 G HN 0.929 nan 8.290 nan 0.000 0.512 49 F N -1.884 118.106 119.950 0.068 0.000 2.631 49 F HA 0.837 5.363 4.527 -0.002 0.000 0.308 49 F C -0.348 175.536 175.800 0.139 0.000 1.097 49 F CA -2.331 55.718 58.000 0.081 0.000 0.952 49 F CB 1.057 40.098 39.000 0.068 0.000 1.307 49 F HN 0.092 nan 8.300 nan 0.000 0.450 50 K N 1.650 122.316 120.400 0.443 0.000 2.087 50 K HA 0.574 4.893 4.320 -0.002 0.000 0.255 50 K C -1.579 175.321 176.600 0.500 0.000 0.988 50 K CA -0.703 55.759 56.287 0.291 0.000 0.915 50 K CB 1.622 34.193 32.500 0.118 0.000 1.043 50 K HN 0.856 nan 8.250 nan 0.000 0.457 51 Y N -1.859 118.569 120.300 0.213 0.000 2.638 51 Y HA 0.495 5.044 4.550 -0.000 0.000 0.335 51 Y C -1.506 174.456 175.900 0.103 0.000 1.155 51 Y CA -1.367 56.851 58.100 0.197 0.000 1.046 51 Y CB 1.510 40.172 38.460 0.337 0.000 1.303 51 Y HN 0.411 nan 8.280 nan 0.000 0.460 52 K N 2.826 123.377 120.400 0.251 0.000 2.545 52 K HA 0.539 4.858 4.320 -0.002 0.000 0.252 52 K C -1.822 174.890 176.600 0.187 0.000 0.948 52 K CA -0.581 55.786 56.287 0.135 0.000 0.827 52 K CB 1.267 33.810 32.500 0.072 0.000 1.128 52 K HN 0.882 nan 8.250 nan 0.000 0.429 53 L N 3.503 124.833 121.223 0.179 0.000 2.380 53 L HA 0.302 4.641 4.340 -0.002 0.000 0.273 53 L C 0.237 177.075 176.870 -0.053 0.000 1.138 53 L CA -0.041 54.827 54.840 0.046 0.000 0.832 53 L CB 1.259 43.298 42.059 -0.033 0.000 1.124 53 L HN 0.769 nan 8.230 nan 0.000 0.454 54 T N 0.906 115.392 114.554 -0.112 0.000 2.921 54 T HA 0.497 4.846 4.350 -0.002 0.000 0.297 54 T C -0.405 174.204 174.700 -0.152 0.000 1.013 54 T CA -0.885 61.158 62.100 -0.095 0.000 0.990 54 T CB 1.376 70.224 68.868 -0.033 0.000 1.023 54 T HN 0.138 nan 8.240 nan 0.000 0.447 55 I N 3.521 124.009 120.570 -0.137 0.000 2.556 55 I HA 0.141 4.310 4.170 -0.002 0.000 0.284 55 I C 1.296 177.357 176.117 -0.093 0.000 1.114 55 I CA -0.705 60.515 61.300 -0.133 0.000 1.418 55 I CB 0.942 38.899 38.000 -0.072 0.000 1.394 55 I HN 0.712 nan 8.210 nan 0.000 0.552 56 V N 7.867 127.712 119.914 -0.115 0.000 2.644 56 V HA 0.063 4.182 4.120 -0.002 0.000 0.305 56 V C 1.617 177.674 176.094 -0.061 0.000 1.053 56 V CA 0.887 63.132 62.300 -0.092 0.000 1.186 56 V CB 0.902 32.649 31.823 -0.127 0.000 0.895 56 V HN 1.032 nan 8.190 nan 0.000 0.490 57 G N 5.227 114.007 108.800 -0.034 0.000 2.672 57 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.218 57 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.218 57 G C 0.837 175.728 174.900 -0.016 0.000 1.238 57 G CA 1.145 46.235 45.100 -0.016 0.000 0.791 57 G HN 1.077 nan 8.290 nan 0.000 0.606 58 D N -0.200 120.193 120.400 -0.011 0.000 2.363 58 D HA 0.256 4.895 4.640 -0.002 0.000 0.226 58 D C 1.609 177.894 176.300 -0.026 0.000 1.020 58 D CA 0.683 54.679 54.000 -0.007 0.000 0.892 58 D CB -0.768 40.039 40.800 0.011 0.000 0.900 58 D HN 0.768 nan 8.370 nan 0.000 0.531 59 G N 0.179 108.946 108.800 -0.056 0.000 2.295 59 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.287 59 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.287 59 G C -0.156 174.669 174.900 -0.124 0.000 1.055 59 G CA 0.385 45.428 45.100 -0.096 0.000 0.922 59 G HN 0.505 nan 8.290 nan 0.000 0.503 60 K N -1.975 118.346 120.400 -0.132 0.000 2.444 60 K HA 0.594 4.913 4.320 -0.002 0.000 0.252 60 K C 0.506 176.987 176.600 -0.198 0.000 0.993 60 K CA -1.174 55.049 56.287 -0.107 0.000 0.847 60 K CB 1.211 33.724 32.500 0.021 0.000 1.340 60 K HN -0.039 nan 8.250 nan 0.000 0.446 61 Y N 0.494 120.809 120.300 0.025 0.000 2.206 61 Y HA 0.099 4.648 4.550 -0.001 0.000 0.292 61 Y C 1.058 176.995 175.900 0.062 0.000 1.123 61 Y CA 1.217 59.330 58.100 0.020 0.000 1.142 61 Y CB 0.529 38.993 38.460 0.007 0.000 1.006 61 Y HN 0.790 nan 8.280 nan 0.000 0.518 62 G N -0.652 108.300 108.800 0.254 0.000 2.677 62 G HA2 0.471 4.430 3.960 -0.002 0.000 0.321 62 G HA3 0.471 4.430 3.960 -0.002 0.000 0.321 62 G C -1.614 173.528 174.900 0.404 0.000 1.449 62 G CA -0.572 44.704 45.100 0.292 0.000 1.064 62 G HN 0.480 nan 8.290 nan 0.000 0.627 63 A N 1.750 124.800 122.820 0.383 0.000 2.594 63 A HA 0.916 5.235 4.320 -0.002 0.000 0.295 63 A C -0.223 177.215 177.584 -0.243 0.000 1.071 63 A CA -0.911 51.226 52.037 0.166 0.000 0.685 63 A CB 1.678 20.721 19.000 0.071 0.000 1.285 63 A HN 1.330 nan 8.150 nan 0.000 0.405 64 R N 1.455 121.461 120.500 -0.823 0.000 2.351 64 R HA 0.194 4.533 4.340 -0.002 0.000 0.318 64 R C -0.402 175.656 176.300 -0.404 0.000 1.055 64 R CA 0.022 55.528 56.100 -0.991 0.000 0.968 64 R CB 0.241 29.948 30.300 -0.988 0.000 0.974 64 R HN 0.689 nan 8.270 nan 0.000 0.439 65 D N 3.838 124.077 120.400 -0.269 0.000 2.382 65 D HA -0.005 4.634 4.640 -0.002 0.000 0.259 65 D C 0.746 176.973 176.300 -0.122 0.000 1.224 65 D CA 0.474 54.393 54.000 -0.136 0.000 0.894 65 D CB 1.234 41.987 40.800 -0.078 0.000 1.127 65 D HN 0.668 nan 8.370 nan 0.000 0.487 66 A N 4.468 127.233 122.820 -0.092 0.000 1.971 66 A HA -0.279 4.040 4.320 -0.002 0.000 0.222 66 A C 1.800 179.349 177.584 -0.059 0.000 1.182 66 A CA 2.067 54.061 52.037 -0.072 0.000 0.649 66 A CB -0.254 18.717 19.000 -0.048 0.000 0.818 66 A HN 0.684 nan 8.150 nan 0.000 0.458 67 D N -2.149 118.221 120.400 -0.051 0.000 2.113 67 D HA -0.051 4.588 4.640 -0.002 0.000 0.206 67 D C 1.960 178.232 176.300 -0.046 0.000 0.979 67 D CA 1.845 55.821 54.000 -0.040 0.000 0.862 67 D CB -0.077 40.704 40.800 -0.032 0.000 1.013 67 D HN 0.296 nan 8.370 nan 0.000 0.455 68 T N -0.953 113.570 114.554 -0.052 0.000 3.107 68 T HA 0.064 4.413 4.350 -0.002 0.000 0.249 68 T C 0.307 174.965 174.700 -0.068 0.000 1.096 68 T CA 0.156 62.224 62.100 -0.054 0.000 1.012 68 T CB -0.312 68.526 68.868 -0.049 0.000 0.977 68 T HN 0.183 nan 8.240 nan 0.000 0.527 69 K N 0.343 120.683 120.400 -0.100 0.000 3.104 69 K HA -0.163 4.156 4.320 -0.002 0.000 0.285 69 K C -0.270 176.232 176.600 -0.164 0.000 1.136 69 K CA 0.675 56.875 56.287 -0.145 0.000 0.842 69 K CB -1.611 30.834 32.500 -0.091 0.000 1.217 69 K HN 0.508 nan 8.250 nan 0.000 0.467 70 I N 0.585 121.089 120.570 -0.111 0.000 2.359 70 I HA 0.161 4.331 4.170 -0.002 0.000 0.294 70 I C 0.551 176.685 176.117 0.029 0.000 0.987 70 I CA -0.795 60.502 61.300 -0.006 0.000 1.225 70 I CB 0.609 38.594 38.000 -0.025 0.000 1.366 70 I HN 0.005 nan 8.210 nan 0.000 0.466 71 W N 6.450 127.921 121.300 0.285 0.000 2.264 71 W HA 0.023 4.682 4.660 -0.002 0.000 0.331 71 W C 0.676 177.331 176.519 0.228 0.000 1.364 71 W CA 0.013 57.490 57.345 0.219 0.000 1.253 71 W CB 0.121 29.639 29.460 0.097 0.000 1.215 71 W HN 0.574 nan 8.180 nan 0.000 0.561 72 N N 1.811 120.723 118.700 0.354 0.000 2.992 72 N HA 0.758 5.497 4.740 -0.002 0.000 0.338 72 N C 0.789 176.426 175.510 0.213 0.000 1.376 72 N CA -0.049 53.140 53.050 0.231 0.000 0.778 72 N CB -0.559 38.004 38.487 0.127 0.000 1.232 72 N HN 0.609 nan 8.380 nan 0.000 0.581 73 G N -0.441 108.433 108.800 0.122 0.000 2.581 73 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.289 73 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.289 73 G C 0.685 175.610 174.900 0.042 0.000 1.303 73 G CA 0.925 46.065 45.100 0.066 0.000 0.931 73 G HN 0.690 nan 8.290 nan 0.000 0.555 74 M N -0.687 118.909 119.600 -0.007 0.000 2.159 74 M HA -0.080 4.399 4.480 -0.002 0.000 0.263 74 M C 2.760 179.026 176.300 -0.058 0.000 1.063 74 M CA 1.806 57.082 55.300 -0.041 0.000 1.110 74 M CB -0.552 32.011 32.600 -0.061 0.000 1.374 74 M HN 0.366 nan 8.290 nan 0.000 0.411 75 V N 0.490 120.379 119.914 -0.041 0.000 2.233 75 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 75 V C 2.629 178.587 176.094 -0.227 0.000 1.050 75 V CA 2.283 64.466 62.300 -0.196 0.000 1.010 75 V CB -1.871 29.804 31.823 -0.247 0.000 0.637 75 V HN 0.621 nan 8.190 nan 0.000 0.444 76 G N -0.753 108.049 108.800 0.003 0.000 2.529 76 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.219 76 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.219 76 G C 1.483 176.360 174.900 -0.039 0.000 1.177 76 G CA 1.189 46.327 45.100 0.064 0.000 0.773 76 G HN 0.567 nan 8.290 nan 0.000 0.573 77 E N -0.351 119.860 120.200 0.019 0.000 2.209 77 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 77 E C 2.563 179.113 176.600 -0.084 0.000 0.993 77 E CA 0.446 56.849 56.400 0.005 0.000 0.819 77 E CB -0.129 29.565 29.700 -0.010 0.000 0.745 77 E HN 0.440 nan 8.360 nan 0.000 0.477 78 L N -0.256 120.862 121.223 -0.175 0.000 2.095 78 L HA -0.116 4.223 4.340 -0.002 0.000 0.204 78 L C 2.289 178.987 176.870 -0.287 0.000 1.080 78 L CA 0.534 55.241 54.840 -0.222 0.000 0.759 78 L CB -0.056 41.842 42.059 -0.268 0.000 0.914 78 L HN 0.066 nan 8.230 nan 0.000 0.439 79 V N -1.351 118.288 119.914 -0.459 0.000 2.548 79 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 79 V C 1.768 177.563 176.094 -0.497 0.000 1.055 79 V CA 1.399 63.342 62.300 -0.595 0.000 1.065 79 V CB -0.556 30.696 31.823 -0.953 0.000 0.681 79 V HN 0.358 nan 8.190 nan 0.000 0.462 80 Y N 0.262 120.537 120.300 -0.041 0.000 2.466 80 Y HA 0.479 5.028 4.550 -0.002 0.000 0.272 80 Y C 1.968 177.853 175.900 -0.026 0.000 1.169 80 Y CA 0.049 58.139 58.100 -0.015 0.000 1.285 80 Y CB -0.071 38.397 38.460 0.012 0.000 1.078 80 Y HN 0.281 nan 8.280 nan 0.000 0.523 81 G N -0.278 108.544 108.800 0.035 0.000 2.213 81 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.226 81 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.226 81 G C 1.383 176.287 174.900 0.007 0.000 0.992 81 G CA 0.273 45.379 45.100 0.010 0.000 0.632 81 G HN 0.352 nan 8.290 nan 0.000 0.511 82 K N 0.504 120.922 120.400 0.030 0.000 2.360 82 K HA 0.355 4.674 4.320 -0.002 0.000 0.201 82 K C 1.083 177.675 176.600 -0.013 0.000 1.046 82 K CA 1.219 57.517 56.287 0.018 0.000 0.945 82 K CB 0.072 32.595 32.500 0.039 0.000 0.750 82 K HN 0.973 nan 8.250 nan 0.000 0.464 83 A N 0.429 123.227 122.820 -0.036 0.000 2.594 83 A HA 0.301 4.620 4.320 -0.002 0.000 0.291 83 A C -0.693 176.842 177.584 -0.083 0.000 1.105 83 A CA -0.819 51.184 52.037 -0.056 0.000 0.694 83 A CB 1.282 20.245 19.000 -0.061 0.000 1.291 83 A HN -0.082 nan 8.150 nan 0.000 0.410 84 D N -0.171 120.174 120.400 -0.092 0.000 2.277 84 D HA 0.201 4.840 4.640 -0.002 0.000 0.209 84 D C 0.295 176.508 176.300 -0.144 0.000 0.970 84 D CA 1.303 55.229 54.000 -0.124 0.000 0.874 84 D CB 0.772 41.486 40.800 -0.143 0.000 0.982 84 D HN 0.488 nan 8.370 nan 0.000 0.504 85 I N -0.531 119.961 120.570 -0.129 0.000 2.828 85 I HA 0.422 4.591 4.170 -0.002 0.000 0.295 85 I C -2.094 173.964 176.117 -0.097 0.000 1.459 85 I CA -0.839 60.387 61.300 -0.123 0.000 1.015 85 I CB 2.172 40.094 38.000 -0.130 0.000 1.345 85 I HN -0.188 nan 8.210 nan 0.000 0.449 86 A N 7.991 130.759 122.820 -0.086 0.000 2.267 86 A HA 0.690 5.009 4.320 -0.002 0.000 0.315 86 A C -0.826 176.750 177.584 -0.013 0.000 1.297 86 A CA -0.439 51.563 52.037 -0.059 0.000 0.865 86 A CB 0.344 19.307 19.000 -0.061 0.000 1.165 86 A HN 0.562 nan 8.150 nan 0.000 0.513 87 I N 2.969 123.516 120.570 -0.038 0.000 2.377 87 I HA 0.526 4.695 4.170 -0.002 0.000 0.282 87 I C 0.419 176.519 176.117 -0.028 0.000 1.091 87 I CA 0.178 61.453 61.300 -0.041 0.000 1.207 87 I CB 0.548 38.477 38.000 -0.120 0.000 1.429 87 I HN 0.717 nan 8.210 nan 0.000 0.491 88 A N 7.471 130.327 122.820 0.061 0.000 2.588 88 A HA 0.731 5.050 4.320 -0.002 0.000 0.290 88 A C -2.704 174.899 177.584 0.032 0.000 1.136 88 A CA -1.088 50.963 52.037 0.024 0.000 0.681 88 A CB 1.316 20.314 19.000 -0.004 0.000 1.282 88 A HN 0.294 nan 8.150 nan 0.000 0.421 89 P HA 0.193 nan 4.420 nan 0.000 0.238 89 P C -0.948 175.788 177.300 -0.939 0.000 1.729 89 P CA 0.489 62.938 63.100 -1.085 0.000 1.055 89 P CB -0.452 30.109 31.700 -1.898 0.000 1.980 90 L N 1.849 122.879 121.223 -0.322 0.000 2.259 90 L HA 0.203 4.543 4.340 -0.002 0.000 0.288 90 L C 0.813 177.652 176.870 -0.052 0.000 1.051 90 L CA -0.217 54.582 54.840 -0.068 0.000 0.824 90 L CB 0.653 42.846 42.059 0.225 0.000 1.206 90 L HN 0.040 nan 8.230 nan 0.000 0.429 91 T N 4.866 119.398 114.554 -0.038 0.000 2.902 91 T HA 0.185 4.534 4.350 -0.002 0.000 0.301 91 T C 0.416 174.886 174.700 -0.383 0.000 1.012 91 T CA 0.097 62.148 62.100 -0.082 0.000 1.151 91 T CB 0.071 68.896 68.868 -0.072 0.000 0.946 91 T HN 0.265 nan 8.240 nan 0.000 0.542 92 I N 4.515 124.693 120.570 -0.655 0.000 2.379 92 I HA 0.255 4.424 4.170 -0.002 0.000 0.290 92 I C 1.075 176.928 176.117 -0.440 0.000 1.063 92 I CA -0.170 60.494 61.300 -1.061 0.000 1.351 92 I CB 0.328 37.761 38.000 -0.946 0.000 1.410 92 I HN 0.686 nan 8.210 nan 0.000 0.505 93 T N 2.817 117.250 114.554 -0.203 0.000 2.883 93 T HA 0.340 4.689 4.350 -0.002 0.000 0.296 93 T C 0.511 175.248 174.700 0.061 0.000 1.117 93 T CA -0.868 61.206 62.100 -0.043 0.000 1.006 93 T CB 1.803 70.674 68.868 0.006 0.000 1.191 93 T HN 0.338 nan 8.240 nan 0.000 0.508 94 L N 2.510 123.758 121.223 0.042 0.000 1.944 94 L HA -0.085 4.254 4.340 -0.002 0.000 0.218 94 L C 2.665 179.599 176.870 0.108 0.000 1.075 94 L CA 2.342 57.220 54.840 0.063 0.000 0.767 94 L CB -1.337 40.746 42.059 0.041 0.000 0.890 94 L HN 0.761 nan 8.230 nan 0.000 0.434 95 V N -0.092 119.903 119.914 0.134 0.000 2.257 95 V HA -0.442 3.677 4.120 -0.002 0.000 0.257 95 V C 2.632 178.875 176.094 0.248 0.000 1.077 95 V CA 2.721 65.156 62.300 0.225 0.000 1.063 95 V CB -1.221 30.769 31.823 0.278 0.000 0.664 95 V HN 0.512 nan 8.190 nan 0.000 0.450 96 R N -0.116 120.500 120.500 0.193 0.000 2.115 96 R HA -0.097 4.242 4.340 -0.002 0.000 0.226 96 R C 2.336 178.605 176.300 -0.052 0.000 1.100 96 R CA 1.201 57.292 56.100 -0.016 0.000 0.980 96 R CB -0.306 30.075 30.300 0.134 0.000 0.875 96 R HN 0.590 nan 8.270 nan 0.000 0.445 97 E N 1.362 121.639 120.200 0.127 0.000 2.338 97 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 97 E C 1.081 177.681 176.600 -0.000 0.000 1.007 97 E CA 1.069 57.529 56.400 0.099 0.000 0.849 97 E CB 0.163 29.968 29.700 0.176 0.000 0.774 97 E HN 0.366 nan 8.360 nan 0.000 0.506 98 E N -0.742 119.461 120.200 0.005 0.000 2.230 98 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 98 E C 1.908 178.473 176.600 -0.057 0.000 0.987 98 E CA 1.133 57.535 56.400 0.003 0.000 0.841 98 E CB 0.419 30.155 29.700 0.061 0.000 0.783 98 E HN 0.368 nan 8.360 nan 0.000 0.481 99 V N -0.975 118.844 119.914 -0.159 0.000 3.455 99 V HA 0.195 4.314 4.120 -0.002 0.000 0.250 99 V C 0.701 176.575 176.094 -0.367 0.000 1.230 99 V CA -0.209 61.921 62.300 -0.284 0.000 1.105 99 V CB -0.120 31.398 31.823 -0.508 0.000 0.850 99 V HN 0.114 nan 8.190 nan 0.000 0.461 100 I N -2.014 118.310 120.570 -0.410 0.000 3.206 100 I HA 0.779 4.948 4.170 -0.002 0.000 0.313 100 I C -1.316 174.560 176.117 -0.402 0.000 1.103 100 I CA -0.959 60.077 61.300 -0.440 0.000 0.985 100 I CB 1.476 39.129 38.000 -0.578 0.000 1.240 100 I HN -0.164 nan 8.210 nan 0.000 0.464 101 D N 1.688 121.857 120.400 -0.385 0.000 2.217 101 D HA 0.454 5.093 4.640 -0.002 0.000 0.243 101 D C -1.274 174.820 176.300 -0.344 0.000 1.054 101 D CA 0.210 54.046 54.000 -0.273 0.000 0.838 101 D CB 1.610 42.319 40.800 -0.151 0.000 1.162 101 D HN 0.259 nan 8.370 nan 0.000 0.472 102 F N 0.841 120.762 119.950 -0.049 0.000 2.458 102 F HA 0.235 4.761 4.527 -0.002 0.000 0.330 102 F C 1.324 177.119 175.800 -0.008 0.000 1.082 102 F CA -0.753 57.230 58.000 -0.028 0.000 0.995 102 F CB 1.391 40.369 39.000 -0.037 0.000 1.170 102 F HN 0.133 nan 8.300 nan 0.000 0.478 103 S N 2.223 118.095 115.700 0.286 0.000 2.661 103 S HA 0.450 4.919 4.470 -0.002 0.000 0.265 103 S C -0.179 174.499 174.600 0.130 0.000 1.225 103 S CA -1.029 57.275 58.200 0.173 0.000 0.986 103 S CB 0.655 63.970 63.200 0.192 0.000 1.008 103 S HN 0.351 nan 8.310 nan 0.000 0.565 104 K N 1.871 122.321 120.400 0.084 0.000 2.258 104 K HA 0.326 4.645 4.320 -0.002 0.000 0.264 104 K C -2.424 174.186 176.600 0.018 0.000 1.007 104 K CA -2.157 54.148 56.287 0.031 0.000 0.941 104 K CB -0.370 32.145 32.500 0.023 0.000 0.966 104 K HN 0.527 nan 8.250 nan 0.000 0.480 105 P HA -0.087 nan 4.420 nan 0.000 0.260 105 P C 0.118 177.384 177.300 -0.056 0.000 1.172 105 P CA 0.304 63.304 63.100 -0.166 0.000 0.760 105 P CB 0.022 31.588 31.700 -0.223 0.000 0.773 106 F N 1.924 121.894 119.950 0.034 0.000 2.727 106 F HA 0.508 5.034 4.527 -0.001 0.000 0.302 106 F C 0.432 176.284 175.800 0.086 0.000 1.097 106 F CA -0.704 57.344 58.000 0.080 0.000 1.330 106 F CB 0.103 39.185 39.000 0.138 0.000 1.084 106 F HN 0.167 nan 8.300 nan 0.000 0.578 107 M N 0.757 120.238 119.600 -0.198 0.000 2.333 107 M HA 0.462 4.941 4.480 -0.002 0.000 0.286 107 M C -1.739 174.306 176.300 -0.424 0.000 1.113 107 M CA -0.125 55.067 55.300 -0.180 0.000 0.959 107 M CB 1.799 34.380 32.600 -0.032 0.000 1.776 107 M HN -0.078 nan 8.290 nan 0.000 0.492 108 S N 4.806 120.301 115.700 -0.342 0.000 2.638 108 S HA 0.962 5.432 4.470 -0.002 0.000 0.298 108 S C -0.819 173.535 174.600 -0.411 0.000 1.111 108 S CA -0.810 57.161 58.200 -0.383 0.000 1.027 108 S CB 1.715 64.763 63.200 -0.254 0.000 1.064 108 S HN 0.712 nan 8.310 nan 0.000 0.525 109 L N -1.464 119.505 121.223 -0.423 0.000 2.947 109 L HA 1.064 5.403 4.340 -0.002 0.000 0.272 109 L C -0.396 176.279 176.870 -0.324 0.000 1.071 109 L CA -1.054 53.566 54.840 -0.367 0.000 0.987 109 L CB 1.116 42.909 42.059 -0.443 0.000 1.577 109 L HN 0.827 nan 8.230 nan 0.000 0.373 110 G N -0.395 108.230 108.800 -0.292 0.000 2.506 110 G HA2 0.548 4.507 3.960 -0.002 0.000 0.292 110 G HA3 0.548 4.507 3.960 -0.002 0.000 0.292 110 G C -1.806 172.912 174.900 -0.304 0.000 1.425 110 G CA -0.915 43.992 45.100 -0.320 0.000 0.788 110 G HN 0.654 nan 8.290 nan 0.000 0.490 111 I N 1.527 121.856 120.570 -0.401 0.000 2.529 111 I HA 0.424 4.593 4.170 -0.002 0.000 0.284 111 I C 0.951 176.941 176.117 -0.212 0.000 1.082 111 I CA 0.034 61.126 61.300 -0.346 0.000 1.406 111 I CB 1.462 39.144 38.000 -0.530 0.000 1.405 111 I HN 0.671 nan 8.210 nan 0.000 0.548 112 S N 5.976 121.601 115.700 -0.126 0.000 2.900 112 S HA 0.742 5.211 4.470 -0.002 0.000 0.320 112 S C -0.652 173.931 174.600 -0.029 0.000 1.130 112 S CA -0.920 57.244 58.200 -0.060 0.000 0.863 112 S CB 1.624 64.799 63.200 -0.042 0.000 1.295 112 S HN 0.393 nan 8.310 nan 0.000 0.596 113 I N 1.025 121.589 120.570 -0.011 0.000 2.509 113 I HA 0.447 4.616 4.170 -0.002 0.000 0.293 113 I C -0.691 175.434 176.117 0.014 0.000 1.020 113 I CA -0.560 60.733 61.300 -0.011 0.000 1.088 113 I CB 1.936 39.918 38.000 -0.030 0.000 1.267 113 I HN 0.614 nan 8.210 nan 0.000 0.430 114 M N 7.875 127.497 119.600 0.036 0.000 2.167 114 M HA 0.587 5.066 4.480 -0.002 0.000 0.333 114 M C -1.443 174.879 176.300 0.038 0.000 1.030 114 M CA -0.662 54.678 55.300 0.066 0.000 0.963 114 M CB 1.320 34.003 32.600 0.138 0.000 1.589 114 M HN 0.594 nan 8.290 nan 0.000 0.431 115 I N 1.976 122.564 120.570 0.031 0.000 2.740 115 I HA 0.573 4.742 4.170 -0.002 0.000 0.303 115 I C -0.513 175.626 176.117 0.037 0.000 1.044 115 I CA -0.845 60.468 61.300 0.022 0.000 1.064 115 I CB 1.159 39.166 38.000 0.011 0.000 1.249 115 I HN 0.487 nan 8.210 nan 0.000 0.433 116 K N 3.467 123.893 120.400 0.043 0.000 2.436 116 K HA 0.005 4.325 4.320 -0.002 0.000 0.282 116 K C -0.089 176.534 176.600 0.039 0.000 1.044 116 K CA 0.268 56.584 56.287 0.048 0.000 1.028 116 K CB 0.269 32.803 32.500 0.058 0.000 0.919 116 K HN 0.804 nan 8.250 nan 0.000 0.474 117 K N 2.559 122.981 120.400 0.036 0.000 2.366 117 K HA -0.117 4.202 4.320 -0.002 0.000 0.272 117 K C 0.666 177.283 176.600 0.028 0.000 1.151 117 K CA 1.252 57.558 56.287 0.031 0.000 1.173 117 K CB -0.426 32.092 32.500 0.029 0.000 0.853 117 K HN 0.847 nan 8.250 nan 0.000 0.473 118 G N 2.452 111.268 108.800 0.026 0.000 2.421 118 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.188 118 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.188 118 G C 0.120 175.034 174.900 0.024 0.000 1.001 118 G CA -0.162 44.952 45.100 0.024 0.000 0.693 118 G HN 0.616 nan 8.290 nan 0.000 0.479 119 T N 3.100 117.671 114.554 0.027 0.000 2.923 119 T HA 0.302 4.651 4.350 -0.002 0.000 0.304 119 T C -0.463 174.249 174.700 0.021 0.000 1.044 119 T CA 0.617 62.734 62.100 0.028 0.000 1.141 119 T CB 1.393 70.278 68.868 0.029 0.000 1.023 119 T HN 0.100 nan 8.240 nan 0.000 0.533 120 P HA -0.016 nan 4.420 nan 0.000 0.216 120 P C 0.817 178.124 177.300 0.011 0.000 1.150 120 P CA 0.603 63.714 63.100 0.018 0.000 0.837 120 P CB -0.127 31.587 31.700 0.023 0.000 0.786 121 I N -1.977 118.597 120.570 0.007 0.000 3.433 121 I HA 0.196 4.365 4.170 -0.002 0.000 0.265 121 I C 0.353 176.463 176.117 -0.011 0.000 1.186 121 I CA -0.110 61.185 61.300 -0.008 0.000 1.008 121 I CB 0.257 38.242 38.000 -0.025 0.000 1.552 121 I HN -0.163 nan 8.210 nan 0.000 0.790 122 E N -0.899 119.288 120.200 -0.022 0.000 2.574 122 E HA 0.317 4.666 4.350 -0.002 0.000 0.116 122 E C -0.587 176.002 176.600 -0.018 0.000 0.812 122 E CA -0.331 56.059 56.400 -0.016 0.000 1.417 122 E CB -0.838 28.858 29.700 -0.006 0.000 0.987 122 E HN 0.550 nan 8.360 nan 0.000 0.452 123 S N -0.613 115.067 115.700 -0.032 0.000 2.578 123 S HA 0.601 5.070 4.470 -0.002 0.000 0.285 123 S C 0.753 175.324 174.600 -0.049 0.000 1.126 123 S CA -0.488 57.697 58.200 -0.025 0.000 0.878 123 S CB 1.159 64.349 63.200 -0.017 0.000 1.091 123 S HN 0.341 nan 8.310 nan 0.000 0.450 124 A N 1.985 124.795 122.820 -0.018 0.000 1.896 124 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 124 A C 1.639 179.167 177.584 -0.094 0.000 1.206 124 A CA 2.668 54.683 52.037 -0.036 0.000 0.647 124 A CB -0.930 18.162 19.000 0.152 0.000 0.828 124 A HN 0.857 nan 8.150 nan 0.000 0.455 125 E N 0.229 120.383 120.200 -0.077 0.000 2.208 125 E HA -0.218 4.131 4.350 -0.002 0.000 0.202 125 E C 1.447 177.997 176.600 -0.084 0.000 1.014 125 E CA 1.759 58.104 56.400 -0.091 0.000 0.819 125 E CB -0.382 29.275 29.700 -0.072 0.000 0.735 125 E HN 0.771 nan 8.360 nan 0.000 0.469 126 D N -0.477 119.875 120.400 -0.079 0.000 2.110 126 D HA -0.024 4.615 4.640 -0.002 0.000 0.202 126 D C 1.815 178.064 176.300 -0.086 0.000 0.975 126 D CA 0.611 54.573 54.000 -0.064 0.000 0.839 126 D CB -0.195 40.575 40.800 -0.050 0.000 0.996 126 D HN 0.096 nan 8.370 nan 0.000 0.464 127 L N 1.051 122.169 121.223 -0.175 0.000 2.131 127 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 127 L C 2.391 179.131 176.870 -0.216 0.000 1.092 127 L CA 1.066 55.722 54.840 -0.306 0.000 0.759 127 L CB -0.605 40.986 42.059 -0.780 0.000 0.903 127 L HN 0.110 nan 8.230 nan 0.000 0.435 128 S N 0.331 115.899 115.700 -0.220 0.000 2.344 128 S HA -0.212 4.257 4.470 -0.002 0.000 0.217 128 S C 1.746 176.218 174.600 -0.212 0.000 1.033 128 S CA 0.881 58.937 58.200 -0.241 0.000 1.017 128 S CB -0.442 62.640 63.200 -0.197 0.000 0.941 128 S HN 0.360 nan 8.310 nan 0.000 0.430 129 K N 1.569 121.912 120.400 -0.095 0.000 2.555 129 K HA 0.145 4.464 4.320 -0.002 0.000 0.193 129 K C 0.997 177.635 176.600 0.063 0.000 1.032 129 K CA 0.174 56.452 56.287 -0.015 0.000 1.004 129 K CB -0.011 32.480 32.500 -0.014 0.000 0.804 129 K HN 0.487 nan 8.250 nan 0.000 0.496 130 Q N 0.114 119.971 119.800 0.094 0.000 2.297 130 Q HA 0.115 4.454 4.340 -0.002 0.000 0.268 130 Q C 0.032 176.204 176.000 0.286 0.000 1.045 130 Q CA 0.052 55.948 55.803 0.156 0.000 0.861 130 Q CB 2.097 30.904 28.738 0.116 0.000 1.344 130 Q HN -0.011 nan 8.270 nan 0.000 0.452 131 T N 0.100 114.781 114.554 0.212 0.000 2.986 131 T HA 0.061 4.410 4.350 -0.002 0.000 0.264 131 T C 0.777 175.543 174.700 0.111 0.000 0.964 131 T CA 0.540 62.749 62.100 0.182 0.000 0.895 131 T CB 0.331 69.254 68.868 0.092 0.000 1.163 131 T HN 0.589 nan 8.240 nan 0.000 0.517 132 E N 2.086 122.351 120.200 0.107 0.000 2.004 132 E HA 0.151 4.500 4.350 -0.002 0.000 0.194 132 E C 0.354 177.018 176.600 0.107 0.000 0.981 132 E CA 0.688 57.138 56.400 0.083 0.000 0.842 132 E CB -0.625 29.117 29.700 0.070 0.000 0.796 132 E HN 0.613 nan 8.360 nan 0.000 0.477 133 I N 2.104 122.751 120.570 0.128 0.000 2.845 133 I HA -0.052 4.117 4.170 -0.002 0.000 0.290 133 I C 0.561 176.819 176.117 0.234 0.000 1.202 133 I CA 0.122 61.517 61.300 0.158 0.000 1.406 133 I CB -0.017 38.066 38.000 0.140 0.000 1.383 133 I HN 0.238 nan 8.210 nan 0.000 0.549 134 A N 7.638 130.588 122.820 0.217 0.000 2.296 134 A HA 0.691 5.010 4.320 -0.002 0.000 0.264 134 A C -0.585 177.214 177.584 0.358 0.000 1.097 134 A CA -0.046 52.113 52.037 0.203 0.000 0.811 134 A CB 0.548 19.655 19.000 0.179 0.000 1.072 134 A HN 0.758 nan 8.150 nan 0.000 0.495 135 Y N -3.348 117.073 120.300 0.200 0.000 2.620 135 Y HA 0.665 5.214 4.550 -0.002 0.000 0.331 135 Y C -0.135 175.837 175.900 0.119 0.000 1.173 135 Y CA -0.499 57.612 58.100 0.018 0.000 1.076 135 Y CB 0.385 38.792 38.460 -0.089 0.000 1.336 135 Y HN 1.237 nan 8.280 nan 0.000 0.459 136 G N 0.068 109.062 108.800 0.324 0.000 2.753 136 G HA2 0.709 4.668 3.960 -0.002 0.000 0.303 136 G HA3 0.709 4.668 3.960 -0.002 0.000 0.303 136 G C -1.099 174.002 174.900 0.335 0.000 1.242 136 G CA -0.315 44.908 45.100 0.206 0.000 0.810 136 G HN 1.371 nan 8.290 nan 0.000 0.515 137 T N -2.859 111.965 114.554 0.451 0.000 2.681 137 T HA 0.625 4.974 4.350 -0.002 0.000 0.296 137 T C -1.007 174.082 174.700 0.648 0.000 1.157 137 T CA -0.611 61.735 62.100 0.410 0.000 1.025 137 T CB 1.292 70.443 68.868 0.471 0.000 1.441 137 T HN 1.039 nan 8.240 nan 0.000 0.504 138 L N 1.858 123.330 121.223 0.415 0.000 2.453 138 L HA 0.307 4.646 4.340 -0.002 0.000 0.272 138 L C 1.469 178.540 176.870 0.337 0.000 1.182 138 L CA 0.439 55.522 54.840 0.405 0.000 0.858 138 L CB 0.221 42.430 42.059 0.250 0.000 1.120 138 L HN 0.935 nan 8.230 nan 0.000 0.474 139 D N 1.378 121.947 120.400 0.282 0.000 2.154 139 D HA -0.157 4.482 4.640 -0.002 0.000 0.190 139 D C -0.005 176.308 176.300 0.020 0.000 1.003 139 D CA 1.987 56.070 54.000 0.137 0.000 0.849 139 D CB 0.201 41.068 40.800 0.111 0.000 0.942 139 D HN 0.659 nan 8.370 nan 0.000 0.446 140 S N -2.022 113.711 115.700 0.054 0.000 2.547 140 S HA 0.774 5.243 4.470 -0.002 0.000 0.281 140 S C -0.100 174.520 174.600 0.032 0.000 1.118 140 S CA -0.325 57.885 58.200 0.017 0.000 0.947 140 S CB 2.244 65.449 63.200 0.008 0.000 1.053 140 S HN 0.533 nan 8.310 nan 0.000 0.482 141 G N 1.088 109.891 108.800 0.005 0.000 2.356 141 G HA2 0.339 4.299 3.960 -0.002 0.000 0.288 141 G HA3 0.339 4.299 3.960 -0.002 0.000 0.288 141 G C 0.249 175.125 174.900 -0.040 0.000 1.302 141 G CA -0.099 44.998 45.100 -0.004 0.000 0.887 141 G HN 0.700 nan 8.290 nan 0.000 0.521 142 S N -0.581 115.083 115.700 -0.060 0.000 2.365 142 S HA -0.151 4.318 4.470 -0.002 0.000 0.221 142 S C 2.634 177.153 174.600 -0.135 0.000 1.037 142 S CA 2.741 60.880 58.200 -0.101 0.000 1.060 142 S CB -0.691 62.433 63.200 -0.128 0.000 0.974 142 S HN 0.821 nan 8.310 nan 0.000 0.427 143 T N 2.446 116.908 114.554 -0.153 0.000 2.597 143 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 143 T C 1.952 176.548 174.700 -0.172 0.000 1.053 143 T CA 1.547 63.518 62.100 -0.214 0.000 1.165 143 T CB -0.384 68.389 68.868 -0.158 0.000 0.863 143 T HN 0.170 nan 8.240 nan 0.000 0.427 144 K N 1.040 121.423 120.400 -0.029 0.000 2.044 144 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 144 K C 2.163 178.620 176.600 -0.239 0.000 1.049 144 K CA 1.625 57.908 56.287 -0.006 0.000 0.927 144 K CB -0.374 32.132 32.500 0.010 0.000 0.713 144 K HN 0.335 nan 8.250 nan 0.000 0.443 145 E N 0.320 120.403 120.200 -0.195 0.000 2.023 145 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 145 E C 1.894 178.324 176.600 -0.282 0.000 1.003 145 E CA 0.945 57.211 56.400 -0.224 0.000 0.809 145 E CB -0.887 28.736 29.700 -0.129 0.000 0.755 145 E HN 0.336 nan 8.360 nan 0.000 0.449 146 F N 1.671 121.370 119.950 -0.420 0.000 2.053 146 F HA -0.344 4.182 4.527 -0.001 0.000 0.295 146 F C 2.143 177.641 175.800 -0.503 0.000 1.102 146 F CA 1.725 59.416 58.000 -0.514 0.000 1.225 146 F CB -0.800 37.749 39.000 -0.751 0.000 0.961 146 F HN -0.064 nan 8.300 nan 0.000 0.495 147 F N 0.421 119.973 119.950 -0.664 0.000 2.102 147 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 147 F C 2.778 178.088 175.800 -0.816 0.000 1.105 147 F CA 1.872 59.405 58.000 -0.779 0.000 1.239 147 F CB -1.403 37.349 39.000 -0.413 0.000 0.991 147 F HN -0.031 nan 8.300 nan 0.000 0.474 148 R N 0.389 120.309 120.500 -0.967 0.000 2.127 148 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 148 R C 2.300 178.413 176.300 -0.313 0.000 1.134 148 R CA 1.487 57.068 56.100 -0.865 0.000 0.975 148 R CB -0.218 29.678 30.300 -0.674 0.000 0.865 148 R HN 0.158 nan 8.270 nan 0.000 0.447 149 R N -0.040 120.279 120.500 -0.302 0.000 2.240 149 R HA 0.088 4.427 4.340 -0.002 0.000 0.203 149 R C 0.221 176.422 176.300 -0.165 0.000 1.011 149 R CA 0.437 56.433 56.100 -0.172 0.000 1.007 149 R CB 0.102 30.320 30.300 -0.137 0.000 0.911 149 R HN 0.060 nan 8.270 nan 0.000 0.468 150 S N 0.345 115.873 115.700 -0.288 0.000 2.549 150 S HA 0.030 4.499 4.470 -0.002 0.000 0.286 150 S C 0.490 175.074 174.600 -0.026 0.000 1.314 150 S CA -0.061 58.016 58.200 -0.206 0.000 1.062 150 S CB 0.686 63.718 63.200 -0.279 0.000 0.865 150 S HN 0.176 nan 8.310 nan 0.000 0.498 151 K N 3.392 123.807 120.400 0.024 0.000 2.402 151 K HA 0.341 4.660 4.320 -0.002 0.000 0.204 151 K C 0.024 176.658 176.600 0.057 0.000 1.056 151 K CA 0.019 56.333 56.287 0.046 0.000 1.069 151 K CB 0.250 32.770 32.500 0.034 0.000 0.888 151 K HN 0.618 nan 8.250 nan 0.000 0.546 152 I N 0.869 121.489 120.570 0.083 0.000 2.472 152 I HA 0.059 4.228 4.170 -0.002 0.000 0.290 152 I C 1.661 177.785 176.117 0.011 0.000 1.016 152 I CA -0.331 60.995 61.300 0.044 0.000 1.348 152 I CB 1.481 39.507 38.000 0.043 0.000 1.417 152 I HN -0.019 nan 8.210 nan 0.000 0.521 153 A N 6.135 128.928 122.820 -0.046 0.000 1.953 153 A HA -0.194 4.125 4.320 -0.002 0.000 0.212 153 A C 2.141 179.671 177.584 -0.090 0.000 1.250 153 A CA 2.373 54.377 52.037 -0.055 0.000 0.726 153 A CB -1.151 17.805 19.000 -0.075 0.000 0.837 153 A HN 0.626 nan 8.150 nan 0.000 0.481 154 V N -0.847 118.942 119.914 -0.209 0.000 2.257 154 V HA -0.376 3.743 4.120 -0.002 0.000 0.257 154 V C 2.410 178.435 176.094 -0.116 0.000 1.077 154 V CA 2.767 64.913 62.300 -0.256 0.000 1.063 154 V CB -1.321 30.225 31.823 -0.461 0.000 0.664 154 V HN 0.541 nan 8.190 nan 0.000 0.450 155 F N 0.566 120.516 119.950 0.000 0.000 2.146 155 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 155 F C 2.302 178.121 175.800 0.031 0.000 1.096 155 F CA 1.399 59.414 58.000 0.026 0.000 1.275 155 F CB -1.124 37.911 39.000 0.058 0.000 1.008 155 F HN 0.296 nan 8.300 nan 0.000 0.480 156 D N 0.178 120.710 120.400 0.220 0.000 2.219 156 D HA -0.170 4.469 4.640 -0.002 0.000 0.205 156 D C 2.095 178.508 176.300 0.187 0.000 0.970 156 D CA 0.950 55.086 54.000 0.225 0.000 0.851 156 D CB 0.026 40.922 40.800 0.160 0.000 0.943 156 D HN -0.009 nan 8.370 nan 0.000 0.488 157 K N 0.423 120.870 120.400 0.079 0.000 2.026 157 K HA -0.108 4.211 4.320 -0.002 0.000 0.208 157 K C 2.163 178.733 176.600 -0.051 0.000 1.048 157 K CA 1.801 58.089 56.287 0.001 0.000 0.929 157 K CB -0.430 32.005 32.500 -0.108 0.000 0.713 157 K HN 0.345 nan 8.250 nan 0.000 0.439 158 M N -1.645 117.908 119.600 -0.077 0.000 2.476 158 M HA -0.041 4.438 4.480 -0.002 0.000 0.262 158 M C 2.051 178.441 176.300 0.149 0.000 1.079 158 M CA 1.108 56.382 55.300 -0.043 0.000 1.104 158 M CB -0.697 31.867 32.600 -0.059 0.000 1.409 158 M HN 0.294 nan 8.290 nan 0.000 0.467 159 W N 2.787 124.067 121.300 -0.032 0.000 2.436 159 W HA -0.124 4.535 4.660 -0.002 0.000 0.284 159 W C 1.172 177.775 176.519 0.140 0.000 1.225 159 W CA 1.515 58.903 57.345 0.072 0.000 1.271 159 W CB 0.037 29.565 29.460 0.113 0.000 1.114 159 W HN 0.276 nan 8.180 nan 0.000 0.559 160 T N 0.433 114.995 114.554 0.014 0.000 2.732 160 T HA -0.250 4.099 4.350 -0.002 0.000 0.261 160 T C 1.364 176.060 174.700 -0.007 0.000 1.040 160 T CA 1.635 63.678 62.100 -0.095 0.000 1.145 160 T CB -1.014 67.896 68.868 0.070 0.000 0.866 160 T HN 0.040 nan 8.240 nan 0.000 0.427 161 Y N 1.566 121.795 120.300 -0.118 0.000 2.053 161 Y HA -0.122 4.427 4.550 -0.002 0.000 0.277 161 Y C 2.606 178.374 175.900 -0.220 0.000 1.159 161 Y CA 0.900 58.906 58.100 -0.157 0.000 1.125 161 Y CB -0.800 37.567 38.460 -0.156 0.000 0.969 161 Y HN 0.168 nan 8.280 nan 0.000 0.492 162 M N -0.930 118.658 119.600 -0.019 0.000 2.132 162 M HA -0.213 4.266 4.480 -0.002 0.000 0.263 162 M C 2.352 178.652 176.300 0.001 0.000 1.065 162 M CA 1.500 56.707 55.300 -0.155 0.000 1.122 162 M CB -0.426 32.136 32.600 -0.064 0.000 1.365 162 M HN 0.151 nan 8.290 nan 0.000 0.411 163 R N 0.530 120.917 120.500 -0.188 0.000 2.168 163 R HA -0.139 4.201 4.340 -0.002 0.000 0.242 163 R C -0.111 176.141 176.300 -0.079 0.000 1.123 163 R CA 1.674 57.551 56.100 -0.371 0.000 0.928 163 R CB -0.191 29.697 30.300 -0.686 0.000 0.873 163 R HN 0.224 nan 8.270 nan 0.000 0.434 164 S N -0.448 115.182 115.700 -0.117 0.000 2.566 164 S HA 0.687 5.156 4.470 -0.002 0.000 0.324 164 S C -1.133 173.409 174.600 -0.096 0.000 1.081 164 S CA -0.306 57.847 58.200 -0.079 0.000 1.105 164 S CB 1.870 65.009 63.200 -0.103 0.000 0.981 164 S HN 0.560 nan 8.310 nan 0.000 0.464 165 A N 3.274 126.056 122.820 -0.063 0.000 2.547 165 A HA 0.655 4.974 4.320 -0.002 0.000 0.298 165 A C -1.146 176.402 177.584 -0.060 0.000 1.062 165 A CA -0.984 50.995 52.037 -0.098 0.000 0.748 165 A CB 1.170 20.078 19.000 -0.155 0.000 1.288 165 A HN 0.733 nan 8.150 nan 0.000 0.396 166 E N 2.522 122.683 120.200 -0.065 0.000 2.314 166 E HA 0.699 5.048 4.350 -0.002 0.000 0.272 166 E C -2.664 173.905 176.600 -0.053 0.000 0.884 166 E CA -1.766 54.606 56.400 -0.046 0.000 0.753 166 E CB 0.950 30.630 29.700 -0.034 0.000 1.213 166 E HN 0.367 nan 8.360 nan 0.000 0.432 167 P HA 0.022 nan 4.420 nan 0.000 0.268 167 P C -0.391 176.882 177.300 -0.045 0.000 1.205 167 P CA -0.298 62.775 63.100 -0.045 0.000 0.771 167 P CB 0.675 32.341 31.700 -0.056 0.000 0.858 168 S N 1.772 117.469 115.700 -0.006 0.000 3.897 168 S HA -0.080 4.389 4.470 -0.002 0.000 0.466 168 S C 1.486 176.087 174.600 0.001 0.000 1.095 168 S CA 0.075 58.303 58.200 0.047 0.000 1.179 168 S CB -0.464 62.798 63.200 0.103 0.000 0.777 168 S HN 0.317 nan 8.310 nan 0.000 0.521 169 V N 4.850 124.719 119.914 -0.074 0.000 2.392 169 V HA -0.041 4.078 4.120 -0.002 0.000 0.249 169 V C 1.267 177.315 176.094 -0.076 0.000 1.059 169 V CA 1.014 63.221 62.300 -0.155 0.000 1.051 169 V CB -1.482 30.126 31.823 -0.359 0.000 0.658 169 V HN 0.677 nan 8.190 nan 0.000 0.455 170 F N 0.975 121.038 119.950 0.189 0.000 2.426 170 F HA 0.549 5.075 4.527 -0.002 0.000 0.309 170 F C 0.468 176.377 175.800 0.181 0.000 1.246 170 F CA 0.185 58.333 58.000 0.247 0.000 1.229 170 F CB 0.470 39.602 39.000 0.221 0.000 1.255 170 F HN 0.143 nan 8.300 nan 0.000 0.558 171 V N -1.733 118.442 119.914 0.435 0.000 3.188 171 V HA 0.577 4.696 4.120 -0.002 0.000 0.305 171 V C -0.018 176.209 176.094 0.222 0.000 1.232 171 V CA -1.229 61.217 62.300 0.244 0.000 1.043 171 V CB 1.731 33.646 31.823 0.154 0.000 1.068 171 V HN 0.804 nan 8.190 nan 0.000 0.439 172 R N 0.552 121.136 120.500 0.140 0.000 1.583 172 R HA 0.192 4.531 4.340 -0.002 0.000 0.125 172 R C 1.263 177.639 176.300 0.127 0.000 0.977 172 R CA 0.885 57.056 56.100 0.118 0.000 1.738 172 R CB -0.572 29.776 30.300 0.079 0.000 0.679 172 R HN 1.072 nan 8.270 nan 0.000 0.652 173 T N -0.899 113.713 114.554 0.096 0.000 2.854 173 T HA -0.101 4.248 4.350 -0.002 0.000 0.336 173 T C 1.123 175.897 174.700 0.123 0.000 1.095 173 T CA 0.851 63.011 62.100 0.100 0.000 1.118 173 T CB 0.743 69.655 68.868 0.073 0.000 1.025 173 T HN 0.488 nan 8.240 nan 0.000 0.549 174 T N 2.187 116.828 114.554 0.145 0.000 2.942 174 T HA 0.161 4.510 4.350 -0.002 0.000 0.265 174 T C 2.120 176.888 174.700 0.114 0.000 1.062 174 T CA 1.138 63.354 62.100 0.193 0.000 1.139 174 T CB -0.695 68.304 68.868 0.218 0.000 0.883 174 T HN 0.766 nan 8.240 nan 0.000 0.468 175 A N 0.786 123.659 122.820 0.087 0.000 2.121 175 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 175 A C 2.040 179.628 177.584 0.007 0.000 1.154 175 A CA 1.556 53.628 52.037 0.058 0.000 0.679 175 A CB -0.451 18.587 19.000 0.063 0.000 0.795 175 A HN 0.647 nan 8.150 nan 0.000 0.458 176 E N -0.189 120.009 120.200 -0.003 0.000 2.106 176 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 176 E C 2.022 178.548 176.600 -0.122 0.000 0.984 176 E CA 0.952 57.332 56.400 -0.033 0.000 0.806 176 E CB -0.345 29.356 29.700 0.001 0.000 0.750 176 E HN 0.519 nan 8.360 nan 0.000 0.458 177 G N 1.116 109.740 108.800 -0.293 0.000 2.484 177 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.215 177 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.215 177 G C 1.679 176.353 174.900 -0.377 0.000 1.219 177 G CA 1.677 46.326 45.100 -0.752 0.000 0.791 177 G HN 0.347 nan 8.290 nan 0.000 0.550 178 V N -0.011 119.763 119.914 -0.233 0.000 2.370 178 V HA -0.125 3.995 4.120 -0.002 0.000 0.252 178 V C 2.922 179.020 176.094 0.007 0.000 1.068 178 V CA 2.369 64.656 62.300 -0.022 0.000 1.061 178 V CB -1.278 30.574 31.823 0.048 0.000 0.656 178 V HN 0.493 nan 8.190 nan 0.000 0.455 179 A N 0.762 123.573 122.820 -0.015 0.000 1.865 179 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 179 A C 2.507 180.104 177.584 0.021 0.000 1.191 179 A CA 2.389 54.428 52.037 0.004 0.000 0.623 179 A CB -0.789 18.205 19.000 -0.009 0.000 0.826 179 A HN 0.619 nan 8.150 nan 0.000 0.444 180 R N -0.495 120.014 120.500 0.014 0.000 2.120 180 R HA -0.067 4.272 4.340 -0.002 0.000 0.234 180 R C 0.929 177.367 176.300 0.228 0.000 1.123 180 R CA 1.382 57.502 56.100 0.034 0.000 0.975 180 R CB -0.283 29.924 30.300 -0.156 0.000 0.866 180 R HN 0.285 nan 8.270 nan 0.000 0.446 181 V N 0.995 121.071 119.914 0.271 0.000 3.513 181 V HA 0.043 4.162 4.120 -0.002 0.000 0.311 181 V C 1.230 177.399 176.094 0.124 0.000 1.218 181 V CA 0.878 63.313 62.300 0.226 0.000 1.266 181 V CB -0.623 31.274 31.823 0.122 0.000 1.074 181 V HN 0.332 nan 8.190 nan 0.000 0.421 182 R N -0.555 120.006 120.500 0.101 0.000 3.749 182 R HA 0.238 4.577 4.340 -0.002 0.000 0.142 182 R C 0.536 176.869 176.300 0.054 0.000 0.750 182 R CA -0.392 55.747 56.100 0.064 0.000 1.004 182 R CB 0.077 30.404 30.300 0.045 0.000 1.509 182 R HN 0.128 nan 8.270 nan 0.000 0.494 183 K N 1.818 122.243 120.400 0.042 0.000 3.216 183 K HA 0.227 4.546 4.320 -0.002 0.000 0.277 183 K C -0.234 176.383 176.600 0.029 0.000 1.246 183 K CA 0.278 56.581 56.287 0.027 0.000 1.227 183 K CB 0.612 33.119 32.500 0.012 0.000 1.487 183 K HN 0.055 nan 8.250 nan 0.000 0.341 184 S N 0.238 115.970 115.700 0.053 0.000 3.078 184 S HA 0.085 4.554 4.470 -0.002 0.000 0.248 184 S C 0.164 174.808 174.600 0.074 0.000 0.857 184 S CA -0.537 57.701 58.200 0.064 0.000 1.139 184 S CB 0.523 63.788 63.200 0.108 0.000 1.186 184 S HN 0.274 nan 8.310 nan 0.000 0.567 185 K N 0.999 121.433 120.400 0.057 0.000 10.248 185 K HA -0.260 4.060 4.320 -0.002 0.000 0.479 185 K C 1.103 177.741 176.600 0.065 0.000 0.461 185 K CA 2.207 58.525 56.287 0.052 0.000 1.712 185 K CB -1.737 30.790 32.500 0.045 0.000 0.800 185 K HN 0.641 nan 8.250 nan 0.000 1.182 186 G N 0.418 109.264 108.800 0.076 0.000 4.490 186 G HA2 0.191 4.150 3.960 -0.002 0.000 0.233 186 G HA3 0.191 4.150 3.960 -0.002 0.000 0.233 186 G C 0.199 175.162 174.900 0.105 0.000 1.027 186 G CA 0.123 45.272 45.100 0.082 0.000 0.829 186 G HN 0.194 nan 8.290 nan 0.000 0.343 187 K N 0.458 120.933 120.400 0.124 0.000 2.551 187 K HA 0.301 4.620 4.320 -0.002 0.000 0.204 187 K C -0.761 175.990 176.600 0.252 0.000 1.033 187 K CA -0.198 56.176 56.287 0.145 0.000 1.187 187 K CB 0.290 32.851 32.500 0.102 0.000 0.900 187 K HN 0.287 nan 8.250 nan 0.000 0.499 188 Y N 0.134 120.483 120.300 0.082 0.000 2.442 188 Y HA 0.453 5.002 4.550 -0.002 0.000 0.330 188 Y C -1.722 174.263 175.900 0.142 0.000 1.100 188 Y CA -1.519 56.645 58.100 0.107 0.000 1.034 188 Y CB 1.403 39.906 38.460 0.071 0.000 1.285 188 Y HN -0.039 nan 8.280 nan 0.000 0.440 189 A N 4.572 127.095 122.820 -0.495 0.000 2.380 189 A HA 0.778 5.098 4.320 -0.002 0.000 0.315 189 A C -2.465 174.769 177.584 -0.583 0.000 1.101 189 A CA -0.598 51.219 52.037 -0.367 0.000 0.771 189 A CB 1.367 20.297 19.000 -0.116 0.000 1.287 189 A HN 0.679 nan 8.150 nan 0.000 0.436 190 Y N 0.517 120.585 120.300 -0.386 0.000 2.462 190 Y HA 0.665 5.214 4.550 -0.002 0.000 0.346 190 Y C -1.211 174.677 175.900 -0.020 0.000 0.976 190 Y CA -1.301 56.681 58.100 -0.197 0.000 1.044 190 Y CB 1.745 40.158 38.460 -0.077 0.000 1.230 190 Y HN 0.599 nan 8.280 nan 0.000 0.455 191 L N 6.995 127.995 121.223 -0.371 0.000 2.296 191 L HA 0.682 5.021 4.340 -0.002 0.000 0.286 191 L C -1.345 175.237 176.870 -0.480 0.000 1.023 191 L CA -0.914 53.784 54.840 -0.236 0.000 0.812 191 L CB 1.140 43.251 42.059 0.087 0.000 1.223 191 L HN 0.537 nan 8.230 nan 0.000 0.421 192 L N -0.214 120.855 121.223 -0.255 0.000 2.838 192 L HA 0.517 4.856 4.340 -0.002 0.000 0.266 192 L C -0.650 176.154 176.870 -0.109 0.000 1.040 192 L CA -1.073 53.651 54.840 -0.192 0.000 0.906 192 L CB 0.534 42.535 42.059 -0.096 0.000 1.501 192 L HN 0.268 nan 8.230 nan 0.000 0.407 193 E N 0.768 120.923 120.200 -0.075 0.000 2.465 193 E HA 0.049 4.398 4.350 -0.002 0.000 0.260 193 E C 0.992 177.581 176.600 -0.018 0.000 0.980 193 E CA 0.801 57.158 56.400 -0.072 0.000 0.927 193 E CB 0.900 30.592 29.700 -0.013 0.000 0.934 193 E HN 0.824 nan 8.360 nan 0.000 0.459 194 S N 2.704 118.361 115.700 -0.071 0.000 2.368 194 S HA -0.309 4.161 4.470 -0.002 0.000 0.226 194 S C 1.949 176.573 174.600 0.041 0.000 1.044 194 S CA 2.276 60.452 58.200 -0.040 0.000 1.062 194 S CB -1.092 62.044 63.200 -0.107 0.000 0.931 194 S HN 0.711 nan 8.310 nan 0.000 0.440 195 T N 0.673 115.259 114.554 0.054 0.000 2.592 195 T HA -0.296 4.053 4.350 -0.002 0.000 0.267 195 T C 1.714 176.670 174.700 0.426 0.000 1.060 195 T CA 1.973 64.205 62.100 0.220 0.000 1.167 195 T CB -0.796 68.297 68.868 0.376 0.000 0.863 195 T HN 0.330 nan 8.240 nan 0.000 0.431 196 M N 2.561 122.364 119.600 0.339 0.000 2.086 196 M HA -0.002 4.477 4.480 -0.002 0.000 0.261 196 M C 2.063 178.542 176.300 0.298 0.000 1.067 196 M CA 1.637 57.138 55.300 0.334 0.000 1.116 196 M CB -1.298 31.456 32.600 0.258 0.000 1.348 196 M HN 0.299 nan 8.290 nan 0.000 0.407 197 N N 0.343 119.173 118.700 0.217 0.000 2.061 197 N HA -0.205 4.534 4.740 -0.002 0.000 0.193 197 N C 1.514 177.141 175.510 0.194 0.000 1.030 197 N CA 2.167 55.322 53.050 0.174 0.000 0.856 197 N CB -0.257 38.297 38.487 0.112 0.000 1.023 197 N HN 0.593 nan 8.380 nan 0.000 0.424 198 E N -0.968 119.378 120.200 0.243 0.000 2.012 198 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 198 E C 1.817 178.635 176.600 0.364 0.000 1.007 198 E CA 1.401 57.976 56.400 0.292 0.000 0.816 198 E CB -0.500 29.362 29.700 0.270 0.000 0.762 198 E HN 0.431 nan 8.360 nan 0.000 0.451 199 Y N 2.051 122.608 120.300 0.428 0.000 2.030 199 Y HA -0.327 4.222 4.550 -0.002 0.000 0.272 199 Y C 2.117 177.989 175.900 -0.046 0.000 1.185 199 Y CA 1.683 59.745 58.100 -0.063 0.000 1.120 199 Y CB -0.426 37.880 38.460 -0.257 0.000 0.955 199 Y HN 0.024 nan 8.280 nan 0.000 0.495 200 I N 0.810 121.344 120.570 -0.059 0.000 2.118 200 I HA -0.343 3.827 4.170 -0.002 0.000 0.241 200 I C 2.516 178.558 176.117 -0.124 0.000 1.070 200 I CA 2.154 63.371 61.300 -0.139 0.000 1.327 200 I CB -1.669 36.356 38.000 0.042 0.000 1.034 200 I HN 0.448 nan 8.210 nan 0.000 0.405 201 E N 0.418 120.610 120.200 -0.013 0.000 2.219 201 E HA -0.248 4.101 4.350 -0.002 0.000 0.198 201 E C 1.206 177.798 176.600 -0.014 0.000 0.998 201 E CA 1.068 57.477 56.400 0.015 0.000 0.818 201 E CB 0.164 29.910 29.700 0.077 0.000 0.741 201 E HN 0.418 nan 8.360 nan 0.000 0.477 202 Q N 0.283 120.032 119.800 -0.085 0.000 2.225 202 Q HA 0.142 4.481 4.340 -0.002 0.000 0.259 202 Q C 0.166 176.046 176.000 -0.201 0.000 0.872 202 Q CA -0.159 55.588 55.803 -0.094 0.000 1.042 202 Q CB 0.580 29.261 28.738 -0.096 0.000 1.142 202 Q HN 0.097 nan 8.270 nan 0.000 0.463 203 R N -0.166 120.196 120.500 -0.231 0.000 1.734 203 R HA 0.290 4.629 4.340 -0.002 0.000 0.117 203 R C 1.505 177.732 176.300 -0.122 0.000 1.243 203 R CA -0.443 55.507 56.100 -0.252 0.000 1.776 203 R CB -0.024 30.082 30.300 -0.323 0.000 1.324 203 R HN -0.157 nan 8.270 nan 0.000 0.640 204 K N 0.300 120.644 120.400 -0.094 0.000 2.161 204 K HA 0.179 4.498 4.320 -0.002 0.000 0.205 204 K C -0.818 175.765 176.600 -0.029 0.000 1.035 204 K CA 0.453 56.712 56.287 -0.047 0.000 0.970 204 K CB -1.308 31.173 32.500 -0.033 0.000 0.866 204 K HN 0.115 nan 8.250 nan 0.000 0.461 205 P HA -0.075 nan 4.420 nan 0.000 0.220 205 P C -0.110 177.187 177.300 -0.005 0.000 1.144 205 P CA 0.742 63.837 63.100 -0.009 0.000 0.800 205 P CB -0.174 31.524 31.700 -0.004 0.000 0.772 206 c N -0.029 118.563 118.600 -0.014 0.000 3.943 206 c HA -0.148 4.421 4.570 -0.002 0.000 0.295 206 c C 1.133 175.229 174.090 0.010 0.000 1.465 206 c CA 0.801 57.128 56.329 -0.003 0.000 2.038 206 c CB -2.795 39.717 42.510 0.002 0.000 1.299 206 c HN 0.516 nan 8.230 nan 0.000 0.709 207 D N -0.504 119.903 120.400 0.012 0.000 2.402 207 D HA 0.152 4.791 4.640 -0.002 0.000 0.216 207 D C 0.503 176.820 176.300 0.029 0.000 1.128 207 D CA 0.695 54.708 54.000 0.021 0.000 0.833 207 D CB 0.031 40.844 40.800 0.021 0.000 0.971 207 D HN 0.664 nan 8.370 nan 0.000 0.503 208 T N -1.850 112.722 114.554 0.029 0.000 2.901 208 T HA 0.756 5.105 4.350 -0.002 0.000 0.293 208 T C -0.048 174.678 174.700 0.043 0.000 1.084 208 T CA -1.044 61.080 62.100 0.040 0.000 1.008 208 T CB 2.252 71.148 68.868 0.047 0.000 1.170 208 T HN 0.253 nan 8.240 nan 0.000 0.509 209 M N -0.611 119.019 119.600 0.050 0.000 2.490 209 M HA 0.545 5.024 4.480 -0.002 0.000 0.286 209 M C -1.554 174.779 176.300 0.056 0.000 1.185 209 M CA -1.043 54.291 55.300 0.056 0.000 0.912 209 M CB 2.267 34.896 32.600 0.049 0.000 1.744 209 M HN 0.630 nan 8.290 nan 0.000 0.494 210 K N 2.171 122.609 120.400 0.064 0.000 2.316 210 K HA 0.544 4.863 4.320 -0.002 0.000 0.289 210 K C -1.706 174.916 176.600 0.035 0.000 1.070 210 K CA -0.456 55.862 56.287 0.052 0.000 0.928 210 K CB 1.257 33.793 32.500 0.060 0.000 1.039 210 K HN 0.648 nan 8.250 nan 0.000 0.480 211 V N 4.999 124.926 119.914 0.022 0.000 2.417 211 V HA 0.733 4.852 4.120 -0.002 0.000 0.291 211 V C 0.040 176.137 176.094 0.005 0.000 1.024 211 V CA 0.987 63.294 62.300 0.013 0.000 0.861 211 V CB 0.696 32.523 31.823 0.008 0.000 0.985 211 V HN 1.145 nan 8.190 nan 0.000 0.436 212 G N 4.488 113.291 108.800 0.005 0.000 2.526 212 G HA2 0.274 4.233 3.960 -0.002 0.000 0.250 212 G HA3 0.274 4.233 3.960 -0.002 0.000 0.250 212 G C -0.012 174.888 174.900 0.000 0.000 1.289 212 G CA -0.238 44.865 45.100 0.004 0.000 0.947 212 G HN 1.568 nan 8.290 nan 0.000 0.517 213 G N -0.885 107.917 108.800 0.003 0.000 2.471 213 G HA2 0.622 4.581 3.960 -0.002 0.000 0.332 213 G HA3 0.622 4.581 3.960 -0.002 0.000 0.332 213 G C -0.039 174.851 174.900 -0.016 0.000 1.176 213 G CA -0.296 44.799 45.100 -0.009 0.000 0.949 213 G HN 0.863 nan 8.290 nan 0.000 0.488 214 N N -0.232 118.439 118.700 -0.049 0.000 2.416 214 N HA 0.082 4.821 4.740 -0.002 0.000 0.246 214 N C 1.134 176.599 175.510 -0.076 0.000 1.260 214 N CA -0.487 52.508 53.050 -0.093 0.000 0.897 214 N CB 1.319 39.721 38.487 -0.141 0.000 1.110 214 N HN 0.296 nan 8.380 nan 0.000 0.439 215 L N 0.244 121.377 121.223 -0.149 0.000 2.046 215 L HA -0.008 4.331 4.340 -0.002 0.000 0.203 215 L C 1.143 177.874 176.870 -0.233 0.000 1.111 215 L CA 0.703 55.465 54.840 -0.130 0.000 0.769 215 L CB -0.603 41.260 42.059 -0.327 0.000 0.914 215 L HN 0.692 nan 8.230 nan 0.000 0.448 216 D N -0.265 119.808 120.400 -0.546 0.000 2.447 216 D HA 0.119 4.758 4.640 -0.002 0.000 0.265 216 D C -0.610 175.496 176.300 -0.323 0.000 1.250 216 D CA -0.185 53.532 54.000 -0.473 0.000 1.046 216 D CB 1.443 41.773 40.800 -0.784 0.000 1.095 216 D HN -0.054 nan 8.370 nan 0.000 0.555 217 S N -0.985 114.551 115.700 -0.272 0.000 2.672 217 S HA 0.445 4.914 4.470 -0.002 0.000 0.291 217 S C -0.429 174.016 174.600 -0.259 0.000 1.145 217 S CA -0.900 57.158 58.200 -0.237 0.000 1.013 217 S CB 1.683 64.782 63.200 -0.169 0.000 1.017 217 S HN 0.342 nan 8.310 nan 0.000 0.487 218 K N 0.839 121.056 120.400 -0.306 0.000 2.399 218 K HA 0.860 5.179 4.320 -0.002 0.000 0.260 218 K C -0.504 175.848 176.600 -0.412 0.000 1.049 218 K CA -1.279 54.806 56.287 -0.337 0.000 0.890 218 K CB 2.239 34.527 32.500 -0.354 0.000 1.430 218 K HN 0.672 nan 8.250 nan 0.000 0.459 219 G N 0.417 108.940 108.800 -0.462 0.000 2.742 219 G HA2 0.493 4.452 3.960 -0.002 0.000 0.296 219 G HA3 0.493 4.452 3.960 -0.002 0.000 0.296 219 G C -1.878 172.682 174.900 -0.567 0.000 1.436 219 G CA -0.489 44.277 45.100 -0.557 0.000 0.928 219 G HN 0.225 nan 8.290 nan 0.000 0.520 220 Y N -0.034 119.882 120.300 -0.641 0.000 2.316 220 Y HA 0.741 5.290 4.550 -0.001 0.000 0.324 220 Y C 1.004 176.336 175.900 -0.946 0.000 1.267 220 Y CA -0.572 57.054 58.100 -0.790 0.000 1.311 220 Y CB 2.010 39.911 38.460 -0.932 0.000 1.267 220 Y HN 0.770 nan 8.280 nan 0.000 0.516 221 G N 0.875 109.489 108.800 -0.310 0.000 2.718 221 G HA2 0.569 4.528 3.960 -0.002 0.000 0.295 221 G HA3 0.569 4.528 3.960 -0.002 0.000 0.295 221 G C -1.644 173.584 174.900 0.547 0.000 1.421 221 G CA -0.967 44.189 45.100 0.093 0.000 0.902 221 G HN 0.531 nan 8.290 nan 0.000 0.501 222 I N 1.511 122.412 120.570 0.552 0.000 2.416 222 I HA 0.425 4.595 4.170 -0.002 0.000 0.288 222 I C 0.850 177.093 176.117 0.211 0.000 1.051 222 I CA -0.236 61.270 61.300 0.342 0.000 1.375 222 I CB 1.371 39.493 38.000 0.204 0.000 1.407 222 I HN 0.538 nan 8.210 nan 0.000 0.516 223 A N 5.119 127.966 122.820 0.046 0.000 2.312 223 A HA 0.827 5.146 4.320 -0.002 0.000 0.328 223 A C -0.012 177.451 177.584 -0.201 0.000 1.158 223 A CA -0.378 51.511 52.037 -0.246 0.000 0.821 223 A CB 1.227 19.937 19.000 -0.485 0.000 1.170 223 A HN 0.734 nan 8.150 nan 0.000 0.490 224 T N -0.716 113.690 114.554 -0.247 0.000 2.883 224 T HA 0.772 5.121 4.350 -0.002 0.000 0.296 224 T C -3.223 171.337 174.700 -0.233 0.000 1.117 224 T CA -2.044 59.938 62.100 -0.197 0.000 1.006 224 T CB 1.606 70.388 68.868 -0.143 0.000 1.191 224 T HN 0.303 nan 8.240 nan 0.000 0.508 225 P HA 0.382 nan 4.420 nan 0.000 0.272 225 P C -0.749 176.444 177.300 -0.178 0.000 1.230 225 P CA -0.602 62.375 63.100 -0.205 0.000 0.788 225 P CB 0.334 31.935 31.700 -0.166 0.000 0.949 226 K N 1.395 121.688 120.400 -0.178 0.000 2.412 226 K HA 0.362 4.681 4.320 -0.002 0.000 0.284 226 K C 1.257 177.795 176.600 -0.102 0.000 1.046 226 K CA 1.469 57.674 56.287 -0.138 0.000 0.999 226 K CB -0.960 31.462 32.500 -0.130 0.000 0.941 226 K HN 0.720 nan 8.250 nan 0.000 0.474 227 G N 1.822 110.572 108.800 -0.084 0.000 2.176 227 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.232 227 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.232 227 G C 0.154 175.013 174.900 -0.067 0.000 0.986 227 G CA 0.219 45.280 45.100 -0.065 0.000 0.643 227 G HN 0.709 nan 8.290 nan 0.000 0.522 228 S N 0.715 116.365 115.700 -0.083 0.000 2.537 228 S HA 0.433 4.902 4.470 -0.002 0.000 0.286 228 S C 1.833 176.392 174.600 -0.068 0.000 1.299 228 S CA 0.954 59.103 58.200 -0.086 0.000 1.067 228 S CB 0.755 63.890 63.200 -0.108 0.000 0.864 228 S HN 1.496 nan 8.310 nan 0.000 0.494 229 S N 4.798 120.459 115.700 -0.066 0.000 2.607 229 S HA 0.098 4.567 4.470 -0.002 0.000 0.224 229 S C 1.240 175.811 174.600 -0.047 0.000 0.969 229 S CA 0.122 58.293 58.200 -0.049 0.000 0.927 229 S CB -0.385 62.788 63.200 -0.045 0.000 0.772 229 S HN 0.748 nan 8.310 nan 0.000 0.533 230 L N 0.468 121.648 121.223 -0.070 0.000 2.556 230 L HA 0.301 4.640 4.340 -0.002 0.000 0.226 230 L C 2.674 179.529 176.870 -0.025 0.000 1.089 230 L CA 0.352 55.155 54.840 -0.060 0.000 0.864 230 L CB -0.986 40.989 42.059 -0.140 0.000 1.067 230 L HN 0.451 nan 8.230 nan 0.000 0.477 231 G N 1.351 110.128 108.800 -0.039 0.000 2.719 231 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.219 231 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.219 231 G C 1.225 176.126 174.900 0.002 0.000 1.234 231 G CA 1.792 46.876 45.100 -0.026 0.000 0.788 231 G HN 0.368 nan 8.290 nan 0.000 0.619 232 N N 0.716 119.419 118.700 0.005 0.000 2.018 232 N HA -0.051 4.688 4.740 -0.002 0.000 0.196 232 N C 2.518 178.048 175.510 0.033 0.000 1.043 232 N CA 2.241 55.302 53.050 0.017 0.000 0.856 232 N CB -0.434 38.062 38.487 0.014 0.000 1.042 232 N HN 0.349 nan 8.380 nan 0.000 0.423 233 A N -0.139 122.707 122.820 0.042 0.000 1.908 233 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 233 A C 2.385 180.015 177.584 0.076 0.000 1.181 233 A CA 1.756 53.833 52.037 0.066 0.000 0.627 233 A CB -0.961 18.093 19.000 0.090 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.445 234 V N 0.629 120.588 119.914 0.074 0.000 2.295 234 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 234 V C 2.434 178.564 176.094 0.060 0.000 1.049 234 V CA 2.338 64.684 62.300 0.076 0.000 1.024 234 V CB -1.145 30.715 31.823 0.062 0.000 0.648 234 V HN 0.751 nan 8.190 nan 0.000 0.447 235 N N 0.346 119.079 118.700 0.055 0.000 2.069 235 N HA -0.153 4.586 4.740 -0.002 0.000 0.191 235 N C 1.703 177.241 175.510 0.046 0.000 1.031 235 N CA 1.746 54.830 53.050 0.056 0.000 0.852 235 N CB -0.307 38.207 38.487 0.046 0.000 1.018 235 N HN 0.422 nan 8.380 nan 0.000 0.423 236 L N -0.166 121.082 121.223 0.041 0.000 2.017 236 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 236 L C 2.499 179.386 176.870 0.027 0.000 1.073 236 L CA 1.323 56.185 54.840 0.036 0.000 0.745 236 L CB -0.901 41.182 42.059 0.041 0.000 0.894 236 L HN 0.248 nan 8.230 nan 0.000 0.432 237 A N -0.019 122.818 122.820 0.028 0.000 1.927 237 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 237 A C 2.332 179.867 177.584 -0.081 0.000 1.185 237 A CA 2.247 54.272 52.037 -0.020 0.000 0.639 237 A CB -0.951 18.051 19.000 0.003 0.000 0.820 237 A HN 0.237 nan 8.150 nan 0.000 0.451 238 V N -0.011 119.892 119.914 -0.019 0.000 2.307 238 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 238 V C 2.557 178.657 176.094 0.011 0.000 1.045 238 V CA 1.890 64.193 62.300 0.006 0.000 1.024 238 V CB -0.826 31.050 31.823 0.089 0.000 0.651 238 V HN 0.575 nan 8.190 nan 0.000 0.449 239 L N 0.009 121.245 121.223 0.021 0.000 2.042 239 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 239 L C 2.625 179.498 176.870 0.005 0.000 1.076 239 L CA 2.131 56.983 54.840 0.020 0.000 0.749 239 L CB -0.635 41.437 42.059 0.022 0.000 0.893 239 L HN 0.343 nan 8.230 nan 0.000 0.432 240 K N 0.860 121.255 120.400 -0.010 0.000 2.032 240 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 240 K C 1.963 178.536 176.600 -0.044 0.000 1.048 240 K CA 1.575 57.855 56.287 -0.011 0.000 0.927 240 K CB -0.327 32.179 32.500 0.010 0.000 0.712 240 K HN 0.182 nan 8.250 nan 0.000 0.441 241 L N 0.544 121.697 121.223 -0.117 0.000 2.141 241 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 241 L C 2.120 178.977 176.870 -0.022 0.000 1.094 241 L CA 1.300 56.068 54.840 -0.119 0.000 0.763 241 L CB -0.507 41.438 42.059 -0.190 0.000 0.908 241 L HN 0.337 nan 8.230 nan 0.000 0.437 242 N N 0.049 118.754 118.700 0.007 0.000 2.446 242 N HA -0.131 4.608 4.740 -0.002 0.000 0.179 242 N C 1.496 177.022 175.510 0.027 0.000 1.054 242 N CA 0.778 53.851 53.050 0.037 0.000 0.905 242 N CB 0.230 38.748 38.487 0.052 0.000 0.973 242 N HN 0.306 nan 8.380 nan 0.000 0.448 243 E N -0.845 119.365 120.200 0.018 0.000 2.472 243 E HA 0.091 4.440 4.350 -0.002 0.000 0.196 243 E C 0.986 177.599 176.600 0.023 0.000 1.033 243 E CA 0.095 56.507 56.400 0.019 0.000 0.886 243 E CB 0.303 30.013 29.700 0.018 0.000 0.944 243 E HN 0.484 nan 8.360 nan 0.000 0.492 244 Q N -0.794 119.021 119.800 0.024 0.000 2.384 244 Q HA 0.108 4.447 4.340 -0.002 0.000 0.207 244 Q C 0.980 176.999 176.000 0.033 0.000 0.904 244 Q CA 0.467 56.289 55.803 0.032 0.000 0.933 244 Q CB 1.169 29.932 28.738 0.042 0.000 1.077 244 Q HN 0.347 nan 8.270 nan 0.000 0.522 245 G N 0.828 109.648 108.800 0.034 0.000 2.176 245 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 245 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 245 G C 0.621 175.555 174.900 0.055 0.000 0.979 245 G CA 0.278 45.404 45.100 0.043 0.000 0.641 245 G HN 0.320 nan 8.290 nan 0.000 0.530 246 L N 0.093 121.343 121.223 0.046 0.000 2.191 246 L HA 0.128 4.467 4.340 -0.002 0.000 0.212 246 L C 2.917 179.832 176.870 0.075 0.000 1.103 246 L CA 1.729 56.597 54.840 0.047 0.000 0.769 246 L CB -0.181 41.887 42.059 0.014 0.000 0.908 246 L HN 0.463 nan 8.230 nan 0.000 0.438 247 L N -1.334 119.946 121.223 0.095 0.000 2.023 247 L HA -0.182 4.157 4.340 -0.002 0.000 0.205 247 L C 2.159 179.169 176.870 0.233 0.000 1.073 247 L CA 1.177 56.128 54.840 0.185 0.000 0.745 247 L CB -0.788 41.392 42.059 0.201 0.000 0.900 247 L HN 0.247 nan 8.230 nan 0.000 0.435 248 D N 0.302 120.793 120.400 0.153 0.000 2.182 248 D HA -0.226 4.413 4.640 -0.002 0.000 0.201 248 D C 2.070 178.467 176.300 0.161 0.000 0.986 248 D CA 1.314 55.394 54.000 0.132 0.000 0.847 248 D CB 0.059 40.906 40.800 0.078 0.000 0.942 248 D HN 0.271 nan 8.370 nan 0.000 0.467 249 K N 0.670 121.157 120.400 0.146 0.000 2.001 249 K HA -0.087 4.232 4.320 -0.002 0.000 0.208 249 K C 2.402 179.125 176.600 0.204 0.000 1.048 249 K CA 0.535 56.906 56.287 0.140 0.000 0.932 249 K CB -0.136 32.421 32.500 0.096 0.000 0.715 249 K HN 0.046 nan 8.250 nan 0.000 0.437 250 L N 1.241 122.614 121.223 0.249 0.000 1.990 250 L HA -0.260 4.079 4.340 -0.002 0.000 0.213 250 L C 2.815 180.062 176.870 0.630 0.000 1.072 250 L CA 1.503 56.569 54.840 0.377 0.000 0.755 250 L CB -0.617 41.591 42.059 0.248 0.000 0.889 250 L HN 0.301 nan 8.230 nan 0.000 0.432 251 K N 0.489 121.277 120.400 0.647 0.000 2.044 251 K HA -0.263 4.056 4.320 -0.002 0.000 0.210 251 K C 1.725 178.618 176.600 0.489 0.000 1.049 251 K CA 2.048 58.638 56.287 0.506 0.000 0.927 251 K CB -0.517 32.057 32.500 0.123 0.000 0.713 251 K HN 0.433 nan 8.250 nan 0.000 0.443 252 N N 0.478 119.400 118.700 0.370 0.000 2.188 252 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 252 N C 1.942 177.658 175.510 0.342 0.000 1.018 252 N CA 0.933 54.221 53.050 0.397 0.000 0.858 252 N CB 0.021 38.666 38.487 0.263 0.000 0.989 252 N HN 0.192 nan 8.380 nan 0.000 0.426 253 K N -0.284 120.256 120.400 0.233 0.000 2.097 253 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 253 K C 1.040 177.564 176.600 -0.128 0.000 1.049 253 K CA 1.393 57.678 56.287 -0.003 0.000 0.933 253 K CB -0.133 32.290 32.500 -0.129 0.000 0.717 253 K HN 0.312 nan 8.250 nan 0.000 0.442 254 W N -1.242 120.230 121.300 0.288 0.000 3.114 254 W HA 0.132 4.791 4.660 -0.002 0.000 0.279 254 W C 1.628 178.176 176.519 0.047 0.000 1.277 254 W CA -0.723 56.720 57.345 0.164 0.000 1.630 254 W CB 0.219 29.767 29.460 0.146 0.000 1.087 254 W HN 0.145 nan 8.180 nan 0.000 0.637 255 W N -2.127 119.227 121.300 0.090 0.000 2.907 255 W HA 0.053 4.712 4.660 -0.001 0.000 0.271 255 W C 0.751 176.944 176.519 -0.542 0.000 1.253 255 W CA 0.615 57.826 57.345 -0.223 0.000 1.501 255 W CB 0.012 29.228 29.460 -0.407 0.000 1.047 255 W HN -0.029 nan 8.180 nan 0.000 0.610 256 Y N -0.888 119.578 120.300 0.277 0.000 2.723 256 Y HA 0.056 4.605 4.550 -0.001 0.000 0.272 256 Y C 1.864 177.802 175.900 0.062 0.000 1.142 256 Y CA 0.055 58.243 58.100 0.146 0.000 1.217 256 Y CB -0.740 37.799 38.460 0.132 0.000 1.391 256 Y HN -0.330 nan 8.280 nan 0.000 0.479 257 D N 0.524 121.024 120.400 0.166 0.000 2.117 257 D HA -0.104 4.536 4.640 -0.002 0.000 0.197 257 D C 1.395 177.683 176.300 -0.021 0.000 0.987 257 D CA 1.355 55.375 54.000 0.034 0.000 0.829 257 D CB 0.027 40.793 40.800 -0.056 0.000 0.961 257 D HN 0.065 nan 8.370 nan 0.000 0.460 258 K N 0.571 120.940 120.400 -0.051 0.000 2.417 258 K HA 0.221 4.540 4.320 -0.002 0.000 0.196 258 K C 0.932 177.534 176.600 0.004 0.000 1.023 258 K CA -0.142 56.119 56.287 -0.045 0.000 1.122 258 K CB 0.289 32.759 32.500 -0.050 0.000 0.850 258 K HN 0.025 nan 8.250 nan 0.000 0.521 259 G N 1.087 109.900 108.800 0.021 0.000 2.667 259 G HA2 0.020 3.979 3.960 -0.002 0.000 0.250 259 G HA3 0.020 3.979 3.960 -0.002 0.000 0.250 259 G C 0.079 174.982 174.900 0.004 0.000 1.212 259 G CA -0.290 44.811 45.100 0.001 0.000 0.874 259 G HN 0.205 nan 8.290 nan 0.000 0.561 260 E N -1.099 119.090 120.200 -0.017 0.000 2.714 260 E HA 0.176 4.525 4.350 -0.002 0.000 0.219 260 E C -0.169 176.433 176.600 0.003 0.000 0.979 260 E CA -0.330 56.064 56.400 -0.010 0.000 1.092 260 E CB 0.628 30.309 29.700 -0.032 0.000 1.049 260 E HN 0.365 nan 8.360 nan 0.000 0.487 261 c N 0.000 118.614 118.600 0.023 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.348 56.329 0.031 0.000 1.963 261 c CB 0.000 42.529 42.510 0.032 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568