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 1r1o_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.720 176.600 0.200 0.000 0.988 6 K CA 0.000 56.412 56.287 0.209 0.000 0.838 6 K CB 0.000 32.681 32.500 0.301 0.000 1.064 7 P HA 0.478 nan 4.420 nan 0.000 0.279 7 P C -0.753 176.481 177.300 -0.111 0.000 1.252 7 P CA -0.680 62.422 63.100 0.004 0.000 0.811 7 P CB 0.584 32.285 31.700 0.002 0.000 1.035 8 I N 1.058 121.528 120.570 -0.166 0.000 2.647 8 I HA 0.393 4.587 4.170 0.039 0.000 0.295 8 I C -0.180 175.833 176.117 -0.173 0.000 1.078 8 I CA -0.586 60.539 61.300 -0.291 0.000 1.048 8 I CB 1.915 39.603 38.000 -0.520 0.000 1.239 8 I HN 0.419 nan 8.210 nan 0.000 0.421 9 E N 5.088 125.202 120.200 -0.143 0.000 2.265 9 E HA 0.466 4.839 4.350 0.039 0.000 0.262 9 E C -1.461 175.104 176.600 -0.058 0.000 0.889 9 E CA -0.671 55.685 56.400 -0.072 0.000 0.789 9 E CB 1.719 31.398 29.700 -0.035 0.000 1.221 9 E HN 0.326 nan 8.360 nan 0.000 0.414 10 I N 5.322 125.873 120.570 -0.032 0.000 2.416 10 I HA 0.221 4.414 4.170 0.039 0.000 0.288 10 I C -0.176 175.953 176.117 0.019 0.000 1.051 10 I CA 0.129 61.423 61.300 -0.009 0.000 1.375 10 I CB 0.777 38.775 38.000 -0.002 0.000 1.407 10 I HN 0.494 nan 8.210 nan 0.000 0.516 11 I N 6.035 126.608 120.570 0.005 0.000 2.448 11 I HA 0.394 4.588 4.170 0.039 0.000 0.281 11 I C 0.547 176.687 176.117 0.038 0.000 1.027 11 I CA -0.530 60.765 61.300 -0.008 0.000 1.111 11 I CB 1.517 39.463 38.000 -0.090 0.000 1.236 11 I HN 0.654 nan 8.210 nan 0.000 0.452 12 G N 4.216 113.054 108.800 0.064 0.000 2.415 12 G HA2 0.558 4.541 3.960 0.039 0.000 0.269 12 G HA3 0.558 4.541 3.960 0.039 0.000 0.269 12 G C -0.068 174.913 174.900 0.136 0.000 1.209 12 G CA -0.288 44.866 45.100 0.090 0.000 0.835 12 G HN 0.754 nan 8.290 nan 0.000 0.534 13 A N 3.867 126.810 122.820 0.206 0.000 3.355 13 A HA 0.572 4.916 4.320 0.039 0.000 0.290 13 A C -2.056 175.771 177.584 0.406 0.000 0.973 13 A CA -1.032 51.235 52.037 0.384 0.000 0.933 13 A CB 1.017 20.208 19.000 0.319 0.000 1.138 13 A HN 0.488 nan 8.150 nan 0.000 0.490 14 P HA 0.051 nan 4.420 nan 0.000 0.238 14 P C -0.738 176.770 177.300 0.347 0.000 1.679 14 P CA 0.563 63.835 63.100 0.287 0.000 1.080 14 P CB -0.638 31.192 31.700 0.216 0.000 1.961 15 F N 2.051 122.039 119.950 0.064 0.000 2.507 15 F HA 0.453 4.996 4.527 0.027 0.000 0.327 15 F C 0.882 176.654 175.800 -0.045 0.000 1.068 15 F CA -0.503 57.432 58.000 -0.108 0.000 0.965 15 F CB 2.128 40.880 39.000 -0.414 0.000 1.192 15 F HN 0.082 nan 8.300 nan 0.000 0.476 16 S N 1.390 116.541 115.700 -0.916 0.000 2.998 16 S HA 0.189 4.682 4.470 0.039 0.000 0.256 16 S C 0.304 174.524 174.600 -0.633 0.000 0.970 16 S CA -0.503 57.372 58.200 -0.541 0.000 1.238 16 S CB -0.145 62.899 63.200 -0.260 0.000 1.170 16 S HN 0.539 nan 8.310 nan 0.000 0.663 17 K N 1.978 121.682 120.400 -1.161 0.000 2.505 17 K HA 0.378 4.722 4.320 0.039 0.000 0.192 17 K C 1.705 178.200 176.600 -0.175 0.000 1.025 17 K CA 0.664 56.632 56.287 -0.533 0.000 1.086 17 K CB -0.567 31.709 32.500 -0.372 0.000 0.840 17 K HN 0.518 nan 8.250 nan 0.000 0.514 18 G N 0.312 109.046 108.800 -0.111 0.000 2.572 18 G HA2 -0.113 3.870 3.960 0.039 0.000 0.216 18 G HA3 -0.113 3.870 3.960 0.039 0.000 0.216 18 G C 0.163 174.954 174.900 -0.182 0.000 1.133 18 G CA 0.313 45.449 45.100 0.060 0.000 0.791 18 G HN 0.408 nan 8.290 nan 0.000 0.538 19 Q N -1.552 118.070 119.800 -0.295 0.000 2.511 19 Q HA 0.472 4.836 4.340 0.039 0.000 0.289 19 Q C -2.402 173.454 176.000 -0.240 0.000 1.021 19 Q CA -1.701 53.820 55.803 -0.470 0.000 0.785 19 Q CB 1.701 29.954 28.738 -0.808 0.000 1.472 19 Q HN -0.069 nan 8.270 nan 0.000 0.411 20 P HA -0.141 nan 4.420 nan 0.000 0.217 20 P C -0.474 176.778 177.300 -0.081 0.000 1.151 20 P CA 0.901 63.938 63.100 -0.106 0.000 0.828 20 P CB 0.311 31.966 31.700 -0.075 0.000 0.788 21 R N 1.040 121.499 120.500 -0.068 0.000 2.404 21 R HA 0.353 4.716 4.340 0.039 0.000 0.315 21 R C 0.987 177.261 176.300 -0.043 0.000 1.032 21 R CA -0.148 55.929 56.100 -0.038 0.000 0.992 21 R CB 0.135 30.430 30.300 -0.009 0.000 0.959 21 R HN 0.124 nan 8.270 nan 0.000 0.428 22 G N 0.541 109.317 108.800 -0.039 0.000 2.503 22 G HA2 0.415 4.398 3.960 0.039 0.000 0.257 22 G HA3 0.415 4.398 3.960 0.039 0.000 0.257 22 G C 0.773 175.660 174.900 -0.021 0.000 1.214 22 G CA 0.329 45.404 45.100 -0.042 0.000 0.839 22 G HN 0.689 nan 8.290 nan 0.000 0.559 23 G N -0.862 107.926 108.800 -0.019 0.000 2.905 23 G HA2 -0.168 3.816 3.960 0.039 0.000 0.196 23 G HA3 -0.168 3.816 3.960 0.039 0.000 0.196 23 G C 1.445 176.351 174.900 0.009 0.000 1.044 23 G CA 0.777 45.877 45.100 -0.001 0.000 0.778 23 G HN 1.610 nan 8.290 nan 0.000 0.474 24 V N 1.216 121.134 119.914 0.007 0.000 2.568 24 V HA -0.066 4.077 4.120 0.039 0.000 0.253 24 V C 2.586 178.701 176.094 0.036 0.000 1.072 24 V CA 2.563 64.879 62.300 0.026 0.000 1.084 24 V CB -0.636 31.207 31.823 0.034 0.000 0.676 24 V HN 0.640 nan 8.190 nan 0.000 0.469 25 E N 1.950 122.163 120.200 0.020 0.000 2.333 25 E HA -0.236 4.137 4.350 0.039 0.000 0.198 25 E C 1.691 178.329 176.600 0.064 0.000 1.007 25 E CA 1.272 57.705 56.400 0.055 0.000 0.845 25 E CB -0.496 29.227 29.700 0.039 0.000 0.766 25 E HN 0.681 nan 8.360 nan 0.000 0.507 26 K N 0.767 121.193 120.400 0.043 0.000 2.487 26 K HA 0.118 4.462 4.320 0.039 0.000 0.192 26 K C 1.752 178.378 176.600 0.043 0.000 1.027 26 K CA 0.364 56.676 56.287 0.041 0.000 1.054 26 K CB 0.177 32.694 32.500 0.028 0.000 0.824 26 K HN 0.251 nan 8.250 nan 0.000 0.510 27 G N 2.884 111.715 108.800 0.051 0.000 2.575 27 G HA2 -0.193 3.791 3.960 0.039 0.000 0.215 27 G HA3 -0.193 3.791 3.960 0.039 0.000 0.215 27 G C -1.061 173.868 174.900 0.049 0.000 1.262 27 G CA 0.479 45.609 45.100 0.050 0.000 0.807 27 G HN 0.150 nan 8.290 nan 0.000 0.567 28 P HA -0.116 nan 4.420 nan 0.000 0.217 28 P C 2.094 179.422 177.300 0.045 0.000 1.148 28 P CA 2.068 65.202 63.100 0.057 0.000 0.834 28 P CB -0.138 31.607 31.700 0.076 0.000 0.783 29 A N -0.239 122.608 122.820 0.045 0.000 1.902 29 A HA -0.105 4.239 4.320 0.039 0.000 0.217 29 A C 2.300 179.901 177.584 0.028 0.000 1.181 29 A CA 2.084 54.142 52.037 0.035 0.000 0.623 29 A CB -1.520 17.502 19.000 0.035 0.000 0.818 29 A HN 0.218 nan 8.150 nan 0.000 0.443 30 A N -0.542 122.295 122.820 0.028 0.000 1.970 30 A HA 0.128 4.471 4.320 0.039 0.000 0.216 30 A C 2.114 179.711 177.584 0.022 0.000 1.170 30 A CA 1.132 53.183 52.037 0.023 0.000 0.645 30 A CB -0.485 18.529 19.000 0.024 0.000 0.816 30 A HN 0.447 nan 8.150 nan 0.000 0.447 31 L N -0.925 120.312 121.223 0.024 0.000 2.083 31 L HA -0.178 4.186 4.340 0.039 0.000 0.209 31 L C 2.862 179.744 176.870 0.020 0.000 1.083 31 L CA 1.313 56.165 54.840 0.021 0.000 0.752 31 L CB -0.421 41.651 42.059 0.022 0.000 0.899 31 L HN 0.358 nan 8.230 nan 0.000 0.433 32 R N -0.111 120.402 120.500 0.021 0.000 2.073 32 R HA -0.146 4.217 4.340 0.039 0.000 0.229 32 R C 2.266 178.575 176.300 0.015 0.000 1.120 32 R CA 0.852 56.963 56.100 0.018 0.000 0.967 32 R CB -0.218 30.093 30.300 0.019 0.000 0.862 32 R HN 0.032 nan 8.270 nan 0.000 0.436 33 K N 1.346 121.756 120.400 0.016 0.000 2.211 33 K HA -0.080 4.263 4.320 0.039 0.000 0.204 33 K C 1.359 177.966 176.600 0.012 0.000 1.047 33 K CA 1.542 57.837 56.287 0.013 0.000 0.935 33 K CB -0.137 32.371 32.500 0.014 0.000 0.728 33 K HN 0.167 nan 8.250 nan 0.000 0.452 34 A N -0.585 122.243 122.820 0.014 0.000 2.302 34 A HA 0.365 4.708 4.320 0.039 0.000 0.219 34 A C 1.069 178.662 177.584 0.013 0.000 1.243 34 A CA 0.448 52.493 52.037 0.013 0.000 0.856 34 A CB -0.672 18.337 19.000 0.015 0.000 0.893 34 A HN 0.463 nan 8.150 nan 0.000 0.491 35 G N -0.872 107.935 108.800 0.013 0.000 2.182 35 G HA2 -0.242 3.741 3.960 0.039 0.000 0.248 35 G HA3 -0.242 3.741 3.960 0.039 0.000 0.248 35 G C 0.682 175.590 174.900 0.014 0.000 1.042 35 G CA 0.477 45.584 45.100 0.012 0.000 0.775 35 G HN 0.910 nan 8.290 nan 0.000 0.501 36 L N 0.118 121.350 121.223 0.015 0.000 2.042 36 L HA -0.004 4.359 4.340 0.039 0.000 0.210 36 L C 2.737 179.615 176.870 0.013 0.000 1.076 36 L CA 2.867 57.718 54.840 0.018 0.000 0.749 36 L CB -0.784 41.288 42.059 0.020 0.000 0.893 36 L HN 0.325 nan 8.230 nan 0.000 0.432 37 V N -0.122 119.796 119.914 0.006 0.000 2.216 37 V HA -0.274 3.869 4.120 0.039 0.000 0.242 37 V C 2.486 178.579 176.094 -0.001 0.000 1.042 37 V CA 1.784 64.082 62.300 -0.003 0.000 0.991 37 V CB -0.969 30.852 31.823 -0.004 0.000 0.633 37 V HN 0.374 nan 8.190 nan 0.000 0.449 38 E N 0.720 120.922 120.200 0.003 0.000 2.132 38 E HA -0.310 4.064 4.350 0.039 0.000 0.218 38 E C 2.071 178.676 176.600 0.009 0.000 1.058 38 E CA 2.156 58.560 56.400 0.005 0.000 0.882 38 E CB -0.522 29.182 29.700 0.007 0.000 0.774 38 E HN 0.580 nan 8.360 nan 0.000 0.467 39 K N 0.077 120.485 120.400 0.014 0.000 2.032 39 K HA -0.125 4.219 4.320 0.039 0.000 0.209 39 K C 2.339 178.954 176.600 0.025 0.000 1.048 39 K CA 1.247 57.546 56.287 0.020 0.000 0.927 39 K CB -0.373 32.141 32.500 0.023 0.000 0.712 39 K HN 0.073 nan 8.250 nan 0.000 0.441 40 L N 1.411 122.648 121.223 0.022 0.000 2.013 40 L HA -0.279 4.084 4.340 0.039 0.000 0.212 40 L C 2.332 179.212 176.870 0.016 0.000 1.073 40 L CA 1.587 56.439 54.840 0.019 0.000 0.753 40 L CB -0.316 41.726 42.059 -0.029 0.000 0.890 40 L HN 0.180 nan 8.230 nan 0.000 0.432 41 K N -0.115 120.287 120.400 0.004 0.000 2.089 41 K HA -0.251 4.093 4.320 0.039 0.000 0.210 41 K C 1.731 178.340 176.600 0.015 0.000 1.048 41 K CA 1.756 58.047 56.287 0.007 0.000 0.926 41 K CB -0.227 32.273 32.500 0.001 0.000 0.714 41 K HN 0.399 nan 8.250 nan 0.000 0.448 42 E N 0.678 120.888 120.200 0.016 0.000 2.510 42 E HA -0.093 4.280 4.350 0.039 0.000 0.202 42 E C 0.714 177.322 176.600 0.014 0.000 1.072 42 E CA 0.720 57.129 56.400 0.015 0.000 0.883 42 E CB -0.133 29.578 29.700 0.017 0.000 0.818 42 E HN 0.410 nan 8.360 nan 0.000 0.548 43 T N -1.672 112.897 114.554 0.025 0.000 2.884 43 T HA 0.121 4.494 4.350 0.039 0.000 0.277 43 T C 0.777 175.460 174.700 -0.028 0.000 0.976 43 T CA -0.857 61.251 62.100 0.013 0.000 0.956 43 T CB 1.301 70.221 68.868 0.087 0.000 1.113 43 T HN 0.099 nan 8.240 nan 0.000 0.554 44 E N -0.294 119.828 120.200 -0.130 0.000 2.357 44 E HA 0.099 4.472 4.350 0.039 0.000 0.194 44 E C -0.989 175.434 176.600 -0.294 0.000 1.177 44 E CA -0.179 56.093 56.400 -0.214 0.000 0.998 44 E CB -0.633 28.901 29.700 -0.276 0.000 1.106 44 E HN 0.547 nan 8.360 nan 0.000 0.470 45 Y N 0.355 120.645 120.300 -0.016 0.000 2.485 45 Y HA 0.312 4.886 4.550 0.040 0.000 0.345 45 Y C 0.287 176.147 175.900 -0.067 0.000 0.998 45 Y CA -1.738 56.333 58.100 -0.049 0.000 1.059 45 Y CB 1.348 39.740 38.460 -0.114 0.000 1.234 45 Y HN -0.026 nan 8.280 nan 0.000 0.461 46 N N 1.472 120.253 118.700 0.135 0.000 2.458 46 N HA 0.330 5.093 4.740 0.039 0.000 0.270 46 N C -1.223 174.281 175.510 -0.011 0.000 1.102 46 N CA 0.021 53.096 53.050 0.042 0.000 0.967 46 N CB 1.446 39.953 38.487 0.034 0.000 1.078 46 N HN 0.261 nan 8.380 nan 0.000 0.471 47 V N 3.093 122.991 119.914 -0.025 0.000 2.513 47 V HA 0.499 4.642 4.120 0.039 0.000 0.299 47 V C 0.397 176.468 176.094 -0.039 0.000 1.035 47 V CA -0.746 61.518 62.300 -0.059 0.000 0.889 47 V CB 2.069 33.856 31.823 -0.060 0.000 0.988 47 V HN 0.533 nan 8.190 nan 0.000 0.440 48 R N 2.463 122.938 120.500 -0.042 0.000 2.518 48 R HA 0.261 4.624 4.340 0.039 0.000 0.296 48 R C -1.660 174.638 176.300 -0.003 0.000 1.080 48 R CA -0.508 55.581 56.100 -0.019 0.000 0.922 48 R CB 1.659 31.952 30.300 -0.010 0.000 1.184 48 R HN 0.803 nan 8.270 nan 0.000 0.445 49 D N 2.691 123.091 120.400 -0.000 0.000 2.352 49 D HA 0.005 4.668 4.640 0.039 0.000 0.245 49 D C 0.922 177.246 176.300 0.039 0.000 1.224 49 D CA 0.119 54.130 54.000 0.019 0.000 0.879 49 D CB 0.599 41.402 40.800 0.005 0.000 1.057 49 D HN 0.543 nan 8.370 nan 0.000 0.491 50 H N 3.835 122.886 119.070 -0.032 0.000 2.546 50 H HA 0.084 4.664 4.556 0.040 0.000 0.277 50 H C 0.836 176.143 175.328 -0.035 0.000 1.004 50 H CA 1.274 57.302 56.048 -0.034 0.000 1.231 50 H CB 0.203 29.945 29.762 -0.034 0.000 1.382 50 H HN 0.656 nan 8.280 nan 0.000 0.580 51 G N 0.858 109.716 108.800 0.097 0.000 2.728 51 G HA2 -0.216 3.768 3.960 0.039 0.000 0.294 51 G HA3 -0.216 3.768 3.960 0.039 0.000 0.294 51 G C -1.343 173.618 174.900 0.101 0.000 1.342 51 G CA -0.159 44.973 45.100 0.053 0.000 0.866 51 G HN 0.386 nan 8.290 nan 0.000 0.534 52 D N 0.830 121.258 120.400 0.047 0.000 2.280 52 D HA 0.479 5.143 4.640 0.039 0.000 0.243 52 D C 1.285 177.563 176.300 -0.037 0.000 1.129 52 D CA -0.221 53.799 54.000 0.034 0.000 0.848 52 D CB 1.042 41.867 40.800 0.041 0.000 1.107 52 D HN 0.549 nan 8.370 nan 0.000 0.471 53 L N 1.109 122.270 121.223 -0.104 0.000 2.516 53 L HA 0.170 4.533 4.340 0.039 0.000 0.288 53 L C 0.781 177.335 176.870 -0.527 0.000 1.246 53 L CA -0.012 54.630 54.840 -0.329 0.000 0.844 53 L CB 0.172 41.919 42.059 -0.519 0.000 1.106 53 L HN 0.337 nan 8.230 nan 0.000 0.509 54 A N 3.303 125.817 122.820 -0.510 0.000 2.273 54 A HA 0.676 5.020 4.320 0.039 0.000 0.315 54 A C -0.899 176.405 177.584 -0.467 0.000 1.256 54 A CA -0.437 51.378 52.037 -0.371 0.000 0.851 54 A CB 0.224 19.127 19.000 -0.162 0.000 1.172 54 A HN 0.431 nan 8.150 nan 0.000 0.508 55 F N 2.053 122.027 119.950 0.040 0.000 2.404 55 F HA 0.452 5.009 4.527 0.049 0.000 0.339 55 F C 0.642 176.467 175.800 0.042 0.000 1.105 55 F CA -0.713 57.306 58.000 0.031 0.000 1.087 55 F CB 1.896 40.950 39.000 0.091 0.000 1.143 55 F HN 0.432 nan 8.300 nan 0.000 0.491 56 V N 0.014 120.038 119.914 0.183 0.000 2.383 56 V HA 0.356 4.499 4.120 0.039 0.000 0.275 56 V C -0.129 176.042 176.094 0.128 0.000 1.036 56 V CA -0.867 61.501 62.300 0.113 0.000 0.889 56 V CB 0.965 32.818 31.823 0.051 0.000 0.985 56 V HN 0.592 nan 8.190 nan 0.000 0.459 57 D N 3.923 124.395 120.400 0.121 0.000 2.382 57 D HA 0.143 4.806 4.640 0.039 0.000 0.259 57 D C 0.112 176.459 176.300 0.077 0.000 1.224 57 D CA 0.293 54.359 54.000 0.112 0.000 0.894 57 D CB 1.723 42.578 40.800 0.093 0.000 1.127 57 D HN 0.547 nan 8.370 nan 0.000 0.487 58 V N 7.310 127.270 119.914 0.076 0.000 2.409 58 V HA 0.048 4.192 4.120 0.039 0.000 0.270 58 V C -1.494 174.633 176.094 0.055 0.000 1.019 58 V CA -0.912 61.421 62.300 0.056 0.000 1.066 58 V CB 0.325 32.180 31.823 0.053 0.000 1.021 58 V HN 0.429 nan 8.190 nan 0.000 0.476 59 P HA 0.164 nan 4.420 nan 0.000 0.275 59 P C 0.129 177.454 177.300 0.043 0.000 1.227 59 P CA -0.224 62.901 63.100 0.041 0.000 0.781 59 P CB 0.432 32.152 31.700 0.034 0.000 0.906 60 N N 0.253 118.978 118.700 0.043 0.000 2.758 60 N HA -0.191 4.573 4.740 0.039 0.000 0.248 60 N C -0.671 174.873 175.510 0.057 0.000 1.076 60 N CA 0.660 53.737 53.050 0.046 0.000 0.696 60 N CB -1.812 36.699 38.487 0.041 0.000 0.979 60 N HN 0.463 nan 8.380 nan 0.000 0.550 61 D N 0.149 120.587 120.400 0.063 0.000 2.508 61 D HA 0.185 4.848 4.640 0.039 0.000 0.224 61 D C -0.493 175.862 176.300 0.091 0.000 1.171 61 D CA 0.049 54.098 54.000 0.081 0.000 1.006 61 D CB -0.076 40.776 40.800 0.086 0.000 1.073 61 D HN 0.270 nan 8.370 nan 0.000 0.513 62 S N 3.983 119.740 115.700 0.096 0.000 2.572 62 S HA 0.217 4.711 4.470 0.039 0.000 0.279 62 S C -2.136 172.547 174.600 0.138 0.000 1.341 62 S CA -1.070 57.191 58.200 0.101 0.000 1.043 62 S CB 0.834 64.092 63.200 0.098 0.000 0.887 62 S HN 0.439 nan 8.310 nan 0.000 0.516 63 P HA 0.101 nan 4.420 nan 0.000 0.275 63 P C -0.577 176.838 177.300 0.191 0.000 1.276 63 P CA -0.345 62.845 63.100 0.150 0.000 0.782 63 P CB -0.046 31.710 31.700 0.094 0.000 0.851 64 F N 5.644 125.648 119.950 0.090 0.000 2.636 64 F HA -0.033 4.508 4.527 0.023 0.000 0.338 64 F C 1.350 177.193 175.800 0.072 0.000 1.305 64 F CA 0.843 58.896 58.000 0.089 0.000 1.138 64 F CB -0.651 38.423 39.000 0.123 0.000 1.579 64 F HN 0.547 nan 8.300 nan 0.000 0.679 65 Q N 1.428 121.113 119.800 -0.191 0.000 1.598 65 Q HA -0.354 4.009 4.340 0.039 0.000 0.295 65 Q C 1.198 177.156 176.000 -0.071 0.000 1.394 65 Q CA 1.996 57.668 55.803 -0.219 0.000 0.945 65 Q CB -1.546 26.950 28.738 -0.403 0.000 2.310 65 Q HN 0.578 nan 8.270 nan 0.000 0.564 66 I N 0.683 121.227 120.570 -0.043 0.000 3.172 66 I HA 0.050 4.244 4.170 0.039 0.000 0.278 66 I C 0.707 176.865 176.117 0.069 0.000 1.174 66 I CA 0.181 61.489 61.300 0.012 0.000 1.445 66 I CB 0.645 38.648 38.000 0.005 0.000 1.175 66 I HN 0.094 nan 8.210 nan 0.000 0.447 67 V N 3.869 123.860 119.914 0.129 0.000 2.539 67 V HA -0.124 4.019 4.120 0.039 0.000 0.300 67 V C 0.238 176.447 176.094 0.191 0.000 1.019 67 V CA 0.711 63.128 62.300 0.195 0.000 1.160 67 V CB -0.654 31.370 31.823 0.335 0.000 0.901 67 V HN 0.269 nan 8.190 nan 0.000 0.481 68 K N 4.344 124.830 120.400 0.143 0.000 2.123 68 K HA 0.407 4.751 4.320 0.039 0.000 0.259 68 K C 0.583 177.272 176.600 0.148 0.000 0.960 68 K CA -0.832 55.529 56.287 0.123 0.000 0.872 68 K CB 0.588 33.128 32.500 0.066 0.000 1.079 68 K HN 0.631 nan 8.250 nan 0.000 0.440 69 N N 1.198 119.981 118.700 0.139 0.000 2.708 69 N HA -0.150 4.613 4.740 0.039 0.000 0.251 69 N C -1.824 173.818 175.510 0.220 0.000 1.017 69 N CA 0.576 53.718 53.050 0.153 0.000 0.742 69 N CB -1.038 37.522 38.487 0.120 0.000 0.943 69 N HN 0.581 nan 8.380 nan 0.000 0.539 70 P HA -0.197 nan 4.420 nan 0.000 0.215 70 P C 1.246 178.721 177.300 0.290 0.000 1.153 70 P CA 1.409 64.748 63.100 0.397 0.000 0.853 70 P CB 0.137 32.051 31.700 0.356 0.000 0.788 71 R N -0.177 120.417 120.500 0.157 0.000 2.092 71 R HA 0.015 4.378 4.340 0.039 0.000 0.231 71 R C 2.738 179.044 176.300 0.010 0.000 1.119 71 R CA 1.398 57.530 56.100 0.052 0.000 0.970 71 R CB -0.815 29.522 30.300 0.062 0.000 0.864 71 R HN 0.193 nan 8.270 nan 0.000 0.440 72 S N 0.409 116.159 115.700 0.084 0.000 2.383 72 S HA -0.071 4.423 4.470 0.039 0.000 0.227 72 S C 2.054 176.679 174.600 0.041 0.000 1.026 72 S CA 1.032 59.300 58.200 0.112 0.000 0.981 72 S CB 0.003 63.332 63.200 0.215 0.000 0.818 72 S HN 0.067 nan 8.310 nan 0.000 0.472 73 V N 1.334 121.308 119.914 0.100 0.000 2.488 73 V HA -0.024 4.119 4.120 0.039 0.000 0.246 73 V C 2.522 178.415 176.094 -0.335 0.000 1.046 73 V CA 1.682 63.968 62.300 -0.022 0.000 1.053 73 V CB -1.189 30.831 31.823 0.328 0.000 0.679 73 V HN 0.569 nan 8.190 nan 0.000 0.458 74 G N -0.144 108.295 108.800 -0.602 0.000 2.422 74 G HA2 -0.262 3.721 3.960 0.039 0.000 0.218 74 G HA3 -0.262 3.721 3.960 0.039 0.000 0.218 74 G C 1.598 176.242 174.900 -0.426 0.000 1.140 74 G CA 0.996 45.475 45.100 -1.034 0.000 0.775 74 G HN 0.452 nan 8.290 nan 0.000 0.545 75 K N 1.081 121.280 120.400 -0.334 0.000 2.116 75 K HA 0.315 4.658 4.320 0.039 0.000 0.203 75 K C 2.589 179.010 176.600 -0.298 0.000 1.052 75 K CA 1.251 57.365 56.287 -0.288 0.000 0.952 75 K CB -0.527 31.883 32.500 -0.150 0.000 0.729 75 K HN 0.123 nan 8.250 nan 0.000 0.446 76 A N 1.136 123.720 122.820 -0.394 0.000 1.873 76 A HA -0.143 4.200 4.320 0.039 0.000 0.215 76 A C 1.968 179.330 177.584 -0.371 0.000 1.186 76 A CA 1.730 53.437 52.037 -0.550 0.000 0.616 76 A CB -0.702 17.289 19.000 -1.682 0.000 0.823 76 A HN 0.393 nan 8.150 nan 0.000 0.442 77 N N -0.494 117.980 118.700 -0.376 0.000 2.244 77 N HA -0.155 4.608 4.740 0.039 0.000 0.183 77 N C 1.769 177.049 175.510 -0.383 0.000 1.016 77 N CA 1.404 54.370 53.050 -0.139 0.000 0.866 77 N CB -0.232 38.361 38.487 0.176 0.000 0.980 77 N HN 0.779 nan 8.380 nan 0.000 0.430 78 E N 1.228 120.904 120.200 -0.874 0.000 2.051 78 E HA -0.228 4.146 4.350 0.039 0.000 0.192 78 E C 1.964 178.114 176.600 -0.750 0.000 0.991 78 E CA 1.080 56.498 56.400 -1.638 0.000 0.799 78 E CB -0.005 28.769 29.700 -1.543 0.000 0.748 78 E HN 0.310 nan 8.360 nan 0.000 0.449 79 Q N 0.109 119.659 119.800 -0.415 0.000 2.030 79 Q HA -0.225 4.139 4.340 0.039 0.000 0.204 79 Q C 2.383 178.296 176.000 -0.145 0.000 0.986 79 Q CA 1.793 57.470 55.803 -0.211 0.000 0.843 79 Q CB -0.206 28.485 28.738 -0.079 0.000 0.904 79 Q HN 0.366 nan 8.270 nan 0.000 0.420 80 L N 0.704 121.890 121.223 -0.062 0.000 1.989 80 L HA -0.133 4.230 4.340 0.039 0.000 0.211 80 L C 2.296 179.145 176.870 -0.035 0.000 1.071 80 L CA 2.435 57.269 54.840 -0.011 0.000 0.749 80 L CB -1.151 40.955 42.059 0.078 0.000 0.890 80 L HN 0.274 nan 8.230 nan 0.000 0.431 81 A N -0.307 122.493 122.820 -0.033 0.000 1.940 81 A HA -0.282 4.061 4.320 0.039 0.000 0.221 81 A C 2.468 180.054 177.584 0.002 0.000 1.190 81 A CA 2.600 54.665 52.037 0.047 0.000 0.647 81 A CB -1.402 17.695 19.000 0.161 0.000 0.821 81 A HN 0.691 nan 8.150 nan 0.000 0.457 82 A N -0.749 122.027 122.820 -0.075 0.000 1.858 82 A HA -0.025 4.319 4.320 0.039 0.000 0.216 82 A C 2.260 179.813 177.584 -0.050 0.000 1.190 82 A CA 1.985 53.984 52.037 -0.062 0.000 0.617 82 A CB -1.075 17.864 19.000 -0.101 0.000 0.827 82 A HN 0.513 nan 8.150 nan 0.000 0.443 83 V N -0.242 119.626 119.914 -0.077 0.000 2.295 83 V HA -0.235 3.908 4.120 0.039 0.000 0.246 83 V C 2.567 178.599 176.094 -0.105 0.000 1.049 83 V CA 1.982 64.215 62.300 -0.113 0.000 1.024 83 V CB -0.956 30.741 31.823 -0.209 0.000 0.648 83 V HN 0.367 nan 8.190 nan 0.000 0.447 84 V N 0.507 120.382 119.914 -0.067 0.000 2.343 84 V HA -0.268 3.875 4.120 0.039 0.000 0.247 84 V C 2.746 178.830 176.094 -0.016 0.000 1.051 84 V CA 2.026 64.304 62.300 -0.036 0.000 1.036 84 V CB -1.261 30.576 31.823 0.024 0.000 0.654 84 V HN 0.559 nan 8.190 nan 0.000 0.451 85 A N -0.123 122.701 122.820 0.006 0.000 1.933 85 A HA -0.267 4.077 4.320 0.039 0.000 0.218 85 A C 2.193 179.770 177.584 -0.012 0.000 1.175 85 A CA 2.097 54.141 52.037 0.011 0.000 0.628 85 A CB -0.502 18.513 19.000 0.025 0.000 0.814 85 A HN 0.551 nan 8.150 nan 0.000 0.444 86 E N 0.059 120.248 120.200 -0.018 0.000 2.031 86 E HA -0.165 4.209 4.350 0.039 0.000 0.193 86 E C 2.228 178.819 176.600 -0.016 0.000 0.994 86 E CA 2.410 58.802 56.400 -0.015 0.000 0.800 86 E CB -0.548 29.147 29.700 -0.010 0.000 0.752 86 E HN 0.683 nan 8.360 nan 0.000 0.447 87 T N -1.721 112.816 114.554 -0.029 0.000 2.951 87 T HA -0.077 4.297 4.350 0.039 0.000 0.268 87 T C 1.759 176.441 174.700 -0.029 0.000 1.073 87 T CA 0.737 62.822 62.100 -0.024 0.000 1.134 87 T CB -0.121 68.721 68.868 -0.042 0.000 0.884 87 T HN 0.010 nan 8.240 nan 0.000 0.479 88 Q N 1.229 121.006 119.800 -0.040 0.000 2.079 88 Q HA -0.032 4.332 4.340 0.039 0.000 0.200 88 Q C 2.374 178.337 176.000 -0.062 0.000 0.974 88 Q CA 1.335 57.106 55.803 -0.052 0.000 0.840 88 Q CB -0.404 28.303 28.738 -0.052 0.000 0.898 88 Q HN 0.660 nan 8.270 nan 0.000 0.430 89 K N 0.967 121.338 120.400 -0.048 0.000 2.020 89 K HA -0.154 4.189 4.320 0.039 0.000 0.212 89 K C 1.129 177.721 176.600 -0.012 0.000 1.050 89 K CA 1.419 57.685 56.287 -0.035 0.000 0.929 89 K CB -0.059 32.430 32.500 -0.019 0.000 0.714 89 K HN 0.168 nan 8.250 nan 0.000 0.443 90 N N 0.240 118.938 118.700 -0.004 0.000 2.575 90 N HA -0.037 4.727 4.740 0.039 0.000 0.192 90 N C 0.697 176.218 175.510 0.017 0.000 1.200 90 N CA 1.150 54.205 53.050 0.008 0.000 0.897 90 N CB 0.263 38.755 38.487 0.008 0.000 0.990 90 N HN 0.543 nan 8.380 nan 0.000 0.449 91 G N 0.967 109.780 108.800 0.022 0.000 2.149 91 G HA2 -0.268 3.715 3.960 0.039 0.000 0.235 91 G HA3 -0.268 3.715 3.960 0.039 0.000 0.235 91 G C 0.226 175.153 174.900 0.045 0.000 1.018 91 G CA 0.683 45.812 45.100 0.049 0.000 0.728 91 G HN 0.548 nan 8.290 nan 0.000 0.508 92 T N -1.905 112.662 114.554 0.021 0.000 2.950 92 T HA 0.770 5.144 4.350 0.039 0.000 0.288 92 T C 0.316 175.007 174.700 -0.016 0.000 1.035 92 T CA -1.064 61.035 62.100 -0.002 0.000 1.028 92 T CB 2.202 71.057 68.868 -0.020 0.000 1.109 92 T HN 0.515 nan 8.240 nan 0.000 0.514 93 I N 2.896 123.432 120.570 -0.056 0.000 2.342 93 I HA 0.279 4.473 4.170 0.039 0.000 0.291 93 I C 0.703 176.768 176.117 -0.085 0.000 1.010 93 I CA -0.676 60.587 61.300 -0.060 0.000 1.308 93 I CB 1.408 39.362 38.000 -0.077 0.000 1.400 93 I HN 0.827 nan 8.210 nan 0.000 0.488 94 S N 6.006 121.657 115.700 -0.083 0.000 2.499 94 S HA 0.574 5.067 4.470 0.039 0.000 0.279 94 S C -0.459 174.123 174.600 -0.030 0.000 1.219 94 S CA -0.748 57.410 58.200 -0.071 0.000 1.062 94 S CB 1.510 64.661 63.200 -0.081 0.000 0.978 94 S HN 0.331 nan 8.310 nan 0.000 0.489 95 V N 3.904 123.808 119.914 -0.017 0.000 2.376 95 V HA 0.331 4.474 4.120 0.039 0.000 0.287 95 V C -0.471 175.638 176.094 0.024 0.000 1.015 95 V CA -0.764 61.554 62.300 0.030 0.000 0.834 95 V CB 1.493 33.349 31.823 0.054 0.000 1.001 95 V HN 0.851 nan 8.190 nan 0.000 0.428 96 V N 6.770 126.708 119.914 0.040 0.000 2.318 96 V HA 0.404 4.548 4.120 0.039 0.000 0.271 96 V C 0.187 176.314 176.094 0.055 0.000 1.030 96 V CA -0.361 61.971 62.300 0.055 0.000 0.844 96 V CB 0.941 32.817 31.823 0.088 0.000 1.015 96 V HN 0.616 nan 8.190 nan 0.000 0.460 97 L N 4.302 125.558 121.223 0.056 0.000 2.421 97 L HA 0.932 5.295 4.340 0.039 0.000 0.263 97 L C 0.871 177.789 176.870 0.079 0.000 1.122 97 L CA 0.049 54.920 54.840 0.053 0.000 0.804 97 L CB 1.177 43.266 42.059 0.050 0.000 1.150 97 L HN 0.777 nan 8.230 nan 0.000 0.457 98 G N -0.096 108.750 108.800 0.077 0.000 2.489 98 G HA2 0.494 4.477 3.960 0.039 0.000 0.305 98 G HA3 0.494 4.477 3.960 0.039 0.000 0.305 98 G C -0.644 174.319 174.900 0.104 0.000 1.311 98 G CA -0.046 45.120 45.100 0.111 0.000 0.813 98 G HN 0.797 nan 8.290 nan 0.000 0.480 99 G N -0.782 108.101 108.800 0.138 0.000 2.975 99 G HA2 0.476 4.460 3.960 0.039 0.000 0.159 99 G HA3 0.476 4.460 3.960 0.039 0.000 0.159 99 G C 0.296 175.274 174.900 0.131 0.000 1.525 99 G CA 0.691 45.861 45.100 0.117 0.000 1.075 99 G HN 1.060 nan 8.290 nan 0.000 0.574 100 D N -2.291 118.201 120.400 0.154 0.000 2.300 100 D HA -0.072 4.592 4.640 0.039 0.000 0.235 100 D C 0.834 177.295 176.300 0.268 0.000 1.338 100 D CA 0.369 54.504 54.000 0.225 0.000 0.903 100 D CB 0.184 41.139 40.800 0.258 0.000 1.180 100 D HN 0.520 nan 8.370 nan 0.000 0.485 101 H N -1.822 117.363 119.070 0.191 0.000 2.539 101 H HA 0.023 4.611 4.556 0.053 0.000 0.267 101 H C 1.616 177.073 175.328 0.215 0.000 0.982 101 H CA 0.321 56.462 56.048 0.155 0.000 1.146 101 H CB 0.364 30.189 29.762 0.105 0.000 1.382 101 H HN 0.467 nan 8.280 nan 0.000 0.577 102 S N -0.058 115.857 115.700 0.358 0.000 2.447 102 S HA -0.115 4.379 4.470 0.039 0.000 0.233 102 S C 1.814 176.545 174.600 0.219 0.000 1.006 102 S CA 0.435 58.789 58.200 0.258 0.000 0.957 102 S CB -0.101 63.258 63.200 0.266 0.000 0.773 102 S HN 0.311 nan 8.310 nan 0.000 0.507 103 M N 1.485 121.225 119.600 0.234 0.000 2.630 103 M HA 0.274 4.778 4.480 0.039 0.000 0.254 103 M C 2.230 178.661 176.300 0.217 0.000 1.092 103 M CA 0.560 55.956 55.300 0.160 0.000 1.087 103 M CB -1.766 30.917 32.600 0.139 0.000 1.453 103 M HN 0.576 nan 8.290 nan 0.000 0.509 104 A N 0.427 123.423 122.820 0.294 0.000 2.015 104 A HA -0.080 4.263 4.320 0.039 0.000 0.219 104 A C 2.249 179.994 177.584 0.267 0.000 1.163 104 A CA 0.889 53.126 52.037 0.333 0.000 0.646 104 A CB -0.587 18.677 19.000 0.439 0.000 0.806 104 A HN 0.424 nan 8.150 nan 0.000 0.448 105 I N -0.373 120.331 120.570 0.224 0.000 2.127 105 I HA -0.268 3.926 4.170 0.039 0.000 0.241 105 I C 2.698 178.973 176.117 0.263 0.000 1.075 105 I CA 1.459 62.878 61.300 0.198 0.000 1.334 105 I CB -0.583 37.514 38.000 0.163 0.000 1.040 105 I HN 0.422 nan 8.210 nan 0.000 0.405 106 G N -0.731 108.249 108.800 0.299 0.000 2.402 106 G HA2 -0.274 3.709 3.960 0.039 0.000 0.216 106 G HA3 -0.274 3.709 3.960 0.039 0.000 0.216 106 G C 1.756 176.793 174.900 0.229 0.000 1.162 106 G CA 0.938 46.236 45.100 0.330 0.000 0.777 106 G HN 0.405 nan 8.290 nan 0.000 0.539 107 S N 0.504 116.322 115.700 0.197 0.000 2.353 107 S HA -0.099 4.395 4.470 0.039 0.000 0.222 107 S C 2.422 177.102 174.600 0.132 0.000 1.035 107 S CA 1.345 59.657 58.200 0.187 0.000 1.025 107 S CB -0.347 63.006 63.200 0.256 0.000 0.902 107 S HN 0.340 nan 8.310 nan 0.000 0.440 108 I N 1.160 121.757 120.570 0.046 0.000 2.493 108 I HA -0.107 4.086 4.170 0.039 0.000 0.254 108 I C 2.547 178.684 176.117 0.033 0.000 1.160 108 I CA 0.846 62.072 61.300 -0.123 0.000 1.445 108 I CB -0.469 37.472 38.000 -0.098 0.000 1.086 108 I HN 0.305 nan 8.210 nan 0.000 0.433 109 S N 1.053 116.825 115.700 0.121 0.000 2.338 109 S HA -0.096 4.397 4.470 0.039 0.000 0.218 109 S C 2.225 176.924 174.600 0.164 0.000 1.032 109 S CA 1.433 59.724 58.200 0.151 0.000 0.999 109 S CB -0.853 62.499 63.200 0.254 0.000 0.905 109 S HN 0.593 nan 8.310 nan 0.000 0.439 110 G N 0.636 109.548 108.800 0.187 0.000 2.469 110 G HA2 -0.301 3.682 3.960 0.039 0.000 0.220 110 G HA3 -0.301 3.682 3.960 0.039 0.000 0.220 110 G C 1.167 176.160 174.900 0.155 0.000 1.136 110 G CA 1.312 46.499 45.100 0.145 0.000 0.759 110 G HN 0.672 nan 8.290 nan 0.000 0.562 111 H N 0.489 119.586 119.070 0.044 0.000 2.299 111 H HA 0.044 4.622 4.556 0.037 0.000 0.302 111 H C 2.904 178.258 175.328 0.043 0.000 1.078 111 H CA 0.902 56.977 56.048 0.046 0.000 1.323 111 H CB 0.055 29.856 29.762 0.066 0.000 1.381 111 H HN 0.338 nan 8.280 nan 0.000 0.498 112 A N 1.381 124.235 122.820 0.058 0.000 1.948 112 A HA -0.246 4.098 4.320 0.039 0.000 0.220 112 A C 2.405 180.005 177.584 0.025 0.000 1.177 112 A CA 1.687 53.715 52.037 -0.014 0.000 0.636 112 A CB -0.556 18.442 19.000 -0.003 0.000 0.815 112 A HN 0.483 nan 8.150 nan 0.000 0.449 113 R N -0.837 119.694 120.500 0.051 0.000 2.103 113 R HA -0.133 4.230 4.340 0.039 0.000 0.234 113 R C 2.014 178.325 176.300 0.018 0.000 1.132 113 R CA 1.800 57.925 56.100 0.042 0.000 0.925 113 R CB -0.871 29.462 30.300 0.055 0.000 0.842 113 R HN 0.368 nan 8.270 nan 0.000 0.430 114 V N 0.305 120.208 119.914 -0.019 0.000 2.490 114 V HA -0.164 3.979 4.120 0.039 0.000 0.250 114 V C 0.435 176.438 176.094 -0.152 0.000 1.061 114 V CA 1.412 63.633 62.300 -0.132 0.000 1.064 114 V CB -0.559 31.113 31.823 -0.251 0.000 0.670 114 V HN 0.341 nan 8.190 nan 0.000 0.461 115 H N -0.139 118.955 119.070 0.039 0.000 2.716 115 H HA 0.272 4.851 4.556 0.038 0.000 0.260 115 H C -1.987 173.299 175.328 -0.070 0.000 1.280 115 H CA -2.347 53.690 56.048 -0.018 0.000 1.506 115 H CB 1.092 30.828 29.762 -0.042 0.000 1.514 115 H HN 0.191 nan 8.280 nan 0.000 0.502 116 P HA -0.040 nan 4.420 nan 0.000 0.242 116 P C 0.430 177.733 177.300 0.005 0.000 1.197 116 P CA 0.630 63.745 63.100 0.026 0.000 0.765 116 P CB 0.498 32.214 31.700 0.028 0.000 0.936 117 D N -0.491 119.912 120.400 0.004 0.000 2.395 117 D HA 0.042 4.705 4.640 0.039 0.000 0.213 117 D C 0.864 177.145 176.300 -0.033 0.000 1.110 117 D CA -0.321 53.668 54.000 -0.018 0.000 0.835 117 D CB -0.596 40.191 40.800 -0.022 0.000 0.965 117 D HN 0.098 nan 8.370 nan 0.000 0.505 118 L N 0.988 122.180 121.223 -0.052 0.000 2.473 118 L HA 0.375 4.738 4.340 0.039 0.000 0.268 118 L C 0.336 177.203 176.870 -0.005 0.000 1.215 118 L CA -1.517 53.290 54.840 -0.055 0.000 0.823 118 L CB 0.089 42.042 42.059 -0.177 0.000 1.099 118 L HN 0.187 nan 8.230 nan 0.000 0.483 119 C N -0.282 119.049 119.300 0.051 0.000 2.562 119 C HA 0.929 5.413 4.460 0.039 0.000 0.332 119 C C -0.037 175.047 174.990 0.156 0.000 1.201 119 C CA -0.968 58.102 59.018 0.087 0.000 1.803 119 C CB 1.119 28.919 27.740 0.100 0.000 2.328 119 C HN 0.766 nan 8.230 nan 0.000 0.500 120 V N 2.378 122.389 119.914 0.161 0.000 2.409 120 V HA 0.439 4.582 4.120 0.039 0.000 0.291 120 V C -0.176 176.050 176.094 0.219 0.000 1.020 120 V CA -0.227 62.215 62.300 0.237 0.000 0.848 120 V CB 1.400 33.370 31.823 0.246 0.000 0.990 120 V HN 0.814 nan 8.190 nan 0.000 0.430 121 I N 4.820 125.539 120.570 0.248 0.000 2.312 121 I HA 0.280 4.474 4.170 0.039 0.000 0.290 121 I C -0.619 175.658 176.117 0.267 0.000 1.008 121 I CA -0.189 61.238 61.300 0.212 0.000 1.226 121 I CB 0.987 39.090 38.000 0.172 0.000 1.371 121 I HN 0.656 nan 8.210 nan 0.000 0.468 122 W N 8.427 129.744 121.300 0.029 0.000 2.347 122 W HA 0.411 5.087 4.660 0.027 0.000 0.321 122 W C -1.333 175.243 176.519 0.094 0.000 0.971 122 W CA -0.589 56.799 57.345 0.072 0.000 1.508 122 W CB 1.329 30.783 29.460 -0.009 0.000 1.299 122 W HN 0.097 nan 8.180 nan 0.000 0.399 123 V N 6.885 126.747 119.914 -0.087 0.000 2.387 123 V HA 0.147 4.290 4.120 0.039 0.000 0.260 123 V C 0.062 175.944 176.094 -0.352 0.000 1.054 123 V CA 0.608 62.728 62.300 -0.300 0.000 0.967 123 V CB 0.648 31.964 31.823 -0.845 0.000 1.036 123 V HN 0.432 nan 8.190 nan 0.000 0.481 124 D N 3.502 123.890 120.400 -0.019 0.000 2.648 124 D HA 0.502 5.165 4.640 0.039 0.000 0.244 124 D C 0.367 176.693 176.300 0.043 0.000 1.244 124 D CA -0.002 54.033 54.000 0.058 0.000 0.772 124 D CB 2.516 43.540 40.800 0.373 0.000 1.379 124 D HN 0.341 nan 8.370 nan 0.000 0.428 125 A N 1.082 123.861 122.820 -0.068 0.000 2.132 125 A HA 0.158 4.502 4.320 0.039 0.000 0.213 125 A C 0.261 177.576 177.584 -0.447 0.000 1.154 125 A CA 0.914 52.784 52.037 -0.279 0.000 0.753 125 A CB -0.298 18.459 19.000 -0.404 0.000 0.826 125 A HN 0.556 nan 8.150 nan 0.000 0.469 126 H N -2.266 116.837 119.070 0.055 0.000 2.670 126 H HA 0.430 5.019 4.556 0.055 0.000 0.361 126 H C 1.302 176.613 175.328 -0.029 0.000 1.169 126 H CA 0.103 56.153 56.048 0.003 0.000 1.198 126 H CB 1.333 31.114 29.762 0.032 0.000 1.700 126 H HN 0.119 nan 8.280 nan 0.000 0.542 127 T N -2.444 112.055 114.554 -0.091 0.000 2.937 127 T HA -0.035 4.338 4.350 0.039 0.000 0.260 127 T C 0.055 174.695 174.700 -0.099 0.000 1.051 127 T CA 0.470 62.341 62.100 -0.381 0.000 1.141 127 T CB -0.130 68.433 68.868 -0.508 0.000 0.879 127 T HN 0.702 nan 8.240 nan 0.000 0.459 128 D N 0.396 120.793 120.400 -0.005 0.000 2.699 128 D HA -0.135 4.528 4.640 0.039 0.000 0.239 128 D C -0.104 176.133 176.300 -0.105 0.000 1.136 128 D CA 0.343 54.337 54.000 -0.010 0.000 0.668 128 D CB -1.683 39.175 40.800 0.097 0.000 1.060 128 D HN 0.576 nan 8.370 nan 0.000 0.429 129 I N -0.602 119.905 120.570 -0.105 0.000 3.658 129 I HA 0.024 4.217 4.170 0.039 0.000 0.328 129 I C -0.055 175.990 176.117 -0.120 0.000 1.567 129 I CA -0.276 60.949 61.300 -0.126 0.000 1.078 129 I CB 0.144 38.072 38.000 -0.120 0.000 1.267 129 I HN -0.117 nan 8.210 nan 0.000 0.495 130 N N 1.995 120.639 118.700 -0.093 0.000 2.520 130 N HA 0.167 4.930 4.740 0.039 0.000 0.273 130 N C 0.081 175.490 175.510 -0.168 0.000 1.155 130 N CA 0.282 53.276 53.050 -0.093 0.000 0.967 130 N CB 1.351 39.812 38.487 -0.042 0.000 1.092 130 N HN 0.252 nan 8.380 nan 0.000 0.457 131 T N -0.741 113.666 114.554 -0.245 0.000 2.934 131 T HA 0.342 4.715 4.350 0.039 0.000 0.283 131 T C -1.869 172.666 174.700 -0.274 0.000 1.005 131 T CA -1.802 59.999 62.100 -0.497 0.000 1.041 131 T CB 1.758 70.276 68.868 -0.583 0.000 1.042 131 T HN 0.130 nan 8.240 nan 0.000 0.505 132 P HA -0.014 nan 4.420 nan 0.000 0.221 132 P C 1.105 178.420 177.300 0.025 0.000 1.141 132 P CA 0.922 64.037 63.100 0.026 0.000 0.794 132 P CB -0.047 31.792 31.700 0.232 0.000 0.764 133 L N -2.174 119.037 121.223 -0.019 0.000 2.477 133 L HA 0.054 4.417 4.340 0.039 0.000 0.220 133 L C 1.842 178.698 176.870 -0.024 0.000 1.106 133 L CA 1.428 56.266 54.840 -0.004 0.000 0.851 133 L CB -0.659 41.413 42.059 0.022 0.000 0.994 133 L HN 0.097 nan 8.230 nan 0.000 0.462 134 T N -4.991 109.536 114.554 -0.044 0.000 3.023 134 T HA 0.062 4.435 4.350 0.039 0.000 0.253 134 T C 0.954 175.640 174.700 -0.023 0.000 1.038 134 T CA 0.058 62.139 62.100 -0.032 0.000 0.962 134 T CB -0.383 68.465 68.868 -0.033 0.000 1.018 134 T HN 0.201 nan 8.240 nan 0.000 0.521 135 T N 0.533 115.076 114.554 -0.018 0.000 2.856 135 T HA 0.357 4.731 4.350 0.039 0.000 0.306 135 T C 0.804 175.505 174.700 0.002 0.000 1.062 135 T CA -0.384 61.716 62.100 0.000 0.000 1.083 135 T CB 1.067 69.947 68.868 0.020 0.000 0.984 135 T HN 0.093 nan 8.240 nan 0.000 0.542 136 S N -0.239 115.466 115.700 0.007 0.000 2.632 136 S HA 0.164 4.658 4.470 0.039 0.000 0.237 136 S C 1.725 176.330 174.600 0.009 0.000 1.037 136 S CA -0.043 58.159 58.200 0.004 0.000 1.009 136 S CB 0.309 63.511 63.200 0.003 0.000 0.974 136 S HN 0.916 nan 8.310 nan 0.000 0.544 137 S N 0.110 115.820 115.700 0.016 0.000 2.593 137 S HA 0.469 4.963 4.470 0.039 0.000 0.235 137 S C 1.617 176.230 174.600 0.021 0.000 1.059 137 S CA 0.767 58.976 58.200 0.016 0.000 0.953 137 S CB 0.238 63.450 63.200 0.018 0.000 0.897 137 S HN 0.747 nan 8.310 nan 0.000 0.507 138 G N 1.878 110.698 108.800 0.033 0.000 2.234 138 G HA2 -0.299 3.685 3.960 0.039 0.000 0.260 138 G HA3 -0.299 3.685 3.960 0.039 0.000 0.260 138 G C -0.157 174.777 174.900 0.057 0.000 0.987 138 G CA 0.153 45.284 45.100 0.052 0.000 0.625 138 G HN 0.652 nan 8.290 nan 0.000 0.532 139 N N 0.691 119.409 118.700 0.030 0.000 2.440 139 N HA 0.410 5.173 4.740 0.039 0.000 0.265 139 N C 1.523 177.080 175.510 0.077 0.000 1.239 139 N CA 0.010 53.056 53.050 -0.006 0.000 0.909 139 N CB 0.759 39.172 38.487 -0.123 0.000 1.066 139 N HN 0.270 nan 8.380 nan 0.000 0.474 140 L N 1.706 122.977 121.223 0.080 0.000 2.291 140 L HA -0.143 4.221 4.340 0.039 0.000 0.214 140 L C 1.949 178.922 176.870 0.171 0.000 1.120 140 L CA 0.824 55.721 54.840 0.095 0.000 0.799 140 L CB -0.504 41.603 42.059 0.081 0.000 0.925 140 L HN 0.800 nan 8.230 nan 0.000 0.446 141 H N -1.986 117.125 119.070 0.069 0.000 2.568 141 H HA 0.004 4.551 4.556 -0.015 0.000 0.281 141 H C 1.430 176.812 175.328 0.089 0.000 1.028 141 H CA 0.407 56.518 56.048 0.105 0.000 1.199 141 H CB -0.007 29.828 29.762 0.122 0.000 1.352 141 H HN 0.235 nan 8.280 nan 0.000 0.605 142 G N 0.112 109.074 108.800 0.268 0.000 3.774 142 G HA2 0.118 4.101 3.960 0.039 0.000 0.287 142 G HA3 0.118 4.101 3.960 0.039 0.000 0.287 142 G C 0.445 175.373 174.900 0.047 0.000 1.030 142 G CA -0.326 44.823 45.100 0.082 0.000 0.824 142 G HN 0.473 nan 8.290 nan 0.000 0.518 143 Q N -0.746 119.082 119.800 0.047 0.000 2.081 143 Q HA 0.081 4.444 4.340 0.039 0.000 0.220 143 Q C -1.471 174.550 176.000 0.035 0.000 0.775 143 Q CA -0.735 55.086 55.803 0.031 0.000 0.983 143 Q CB 1.017 29.812 28.738 0.095 0.000 1.188 143 Q HN 0.174 nan 8.270 nan 0.000 0.458 144 P HA -0.255 nan 4.420 nan 0.000 0.218 144 P C 1.497 178.803 177.300 0.009 0.000 1.165 144 P CA 1.484 64.584 63.100 -0.000 0.000 0.922 144 P CB 0.058 31.820 31.700 0.103 0.000 0.794 145 V N -0.314 119.505 119.914 -0.159 0.000 2.453 145 V HA -0.309 3.835 4.120 0.039 0.000 0.252 145 V C 2.446 178.491 176.094 -0.080 0.000 1.068 145 V CA 2.187 64.350 62.300 -0.230 0.000 1.070 145 V CB -1.854 29.715 31.823 -0.424 0.000 0.664 145 V HN 0.147 nan 8.190 nan 0.000 0.461 146 A N -0.314 122.484 122.820 -0.036 0.000 1.908 146 A HA -0.190 4.153 4.320 0.039 0.000 0.218 146 A C 1.966 179.562 177.584 0.020 0.000 1.181 146 A CA 1.964 53.938 52.037 -0.105 0.000 0.627 146 A CB -0.643 18.180 19.000 -0.295 0.000 0.818 146 A HN 0.494 nan 8.150 nan 0.000 0.445 147 F N -0.237 119.675 119.950 -0.064 0.000 2.367 147 F HA 0.082 4.599 4.527 -0.016 0.000 0.298 147 F C 1.953 177.754 175.800 0.003 0.000 1.094 147 F CA 0.653 58.685 58.000 0.052 0.000 1.409 147 F CB -0.365 38.624 39.000 -0.017 0.000 1.064 147 F HN 0.084 nan 8.300 nan 0.000 0.528 148 L N -0.858 120.461 121.223 0.160 0.000 2.270 148 L HA 0.044 4.407 4.340 0.039 0.000 0.210 148 L C 0.856 177.734 176.870 0.013 0.000 1.104 148 L CA 0.163 55.040 54.840 0.062 0.000 0.804 148 L CB -0.376 41.708 42.059 0.041 0.000 0.937 148 L HN -0.034 nan 8.230 nan 0.000 0.450 149 L N 0.645 121.867 121.223 -0.002 0.000 2.426 149 L HA 0.009 4.372 4.340 0.039 0.000 0.271 149 L C 1.382 178.245 176.870 -0.011 0.000 1.169 149 L CA 0.213 55.038 54.840 -0.026 0.000 0.836 149 L CB 1.073 43.101 42.059 -0.051 0.000 1.112 149 L HN 0.092 nan 8.230 nan 0.000 0.465 150 K N 1.376 121.763 120.400 -0.022 0.000 2.044 150 K HA -0.110 4.234 4.320 0.039 0.000 0.204 150 K C 1.586 178.173 176.600 -0.022 0.000 1.049 150 K CA 0.981 57.254 56.287 -0.023 0.000 0.945 150 K CB 0.172 32.657 32.500 -0.026 0.000 0.724 150 K HN 0.498 nan 8.250 nan 0.000 0.440 151 E N 0.829 121.013 120.200 -0.026 0.000 2.209 151 E HA -0.144 4.230 4.350 0.039 0.000 0.196 151 E C 0.947 177.539 176.600 -0.014 0.000 0.993 151 E CA 0.770 57.153 56.400 -0.028 0.000 0.819 151 E CB -0.022 29.652 29.700 -0.042 0.000 0.745 151 E HN 0.043 nan 8.360 nan 0.000 0.477 152 L N 0.572 121.796 121.223 0.003 0.000 2.688 152 L HA 0.116 4.479 4.340 0.039 0.000 0.234 152 L C 0.248 177.195 176.870 0.129 0.000 1.192 152 L CA 0.026 54.901 54.840 0.058 0.000 0.984 152 L CB -0.415 41.662 42.059 0.031 0.000 1.232 152 L HN -0.175 nan 8.230 nan 0.000 0.465 153 K N 0.539 120.952 120.400 0.023 0.000 2.368 153 K HA 0.411 4.755 4.320 0.039 0.000 0.282 153 K C 1.196 177.735 176.600 -0.102 0.000 1.035 153 K CA 0.635 56.887 56.287 -0.058 0.000 0.973 153 K CB 0.288 32.748 32.500 -0.067 0.000 0.957 153 K HN 0.204 nan 8.250 nan 0.000 0.474 154 G N 4.176 112.825 108.800 -0.251 0.000 2.341 154 G HA2 -0.269 3.715 3.960 0.039 0.000 0.292 154 G HA3 -0.269 3.715 3.960 0.039 0.000 0.292 154 G C 0.327 175.160 174.900 -0.111 0.000 1.021 154 G CA 0.538 45.496 45.100 -0.237 0.000 0.905 154 G HN 0.601 nan 8.290 nan 0.000 0.508 155 K N -1.049 119.352 120.400 0.001 0.000 2.358 155 K HA 0.314 4.658 4.320 0.039 0.000 0.200 155 K C 0.394 177.144 176.600 0.251 0.000 1.030 155 K CA 0.443 56.810 56.287 0.133 0.000 1.097 155 K CB 0.316 32.916 32.500 0.167 0.000 0.862 155 K HN 0.756 nan 8.250 nan 0.000 0.534 156 F N 0.066 119.962 119.950 -0.091 0.000 2.641 156 F HA 0.546 5.133 4.527 0.100 0.000 0.308 156 F C -2.887 172.880 175.800 -0.056 0.000 1.105 156 F CA -3.298 54.657 58.000 -0.076 0.000 0.964 156 F CB 0.114 39.042 39.000 -0.119 0.000 1.294 156 F HN -0.242 nan 8.300 nan 0.000 0.442 157 P HA 0.057 nan 4.420 nan 0.000 0.268 157 P C -0.759 176.520 177.300 -0.036 0.000 1.208 157 P CA 0.022 63.166 63.100 0.073 0.000 0.777 157 P CB 0.786 32.651 31.700 0.274 0.000 0.875 158 D N 0.559 120.898 120.400 -0.102 0.000 2.382 158 D HA 0.164 4.827 4.640 0.039 0.000 0.245 158 D C 0.129 176.219 176.300 -0.350 0.000 1.120 158 D CA 0.061 53.930 54.000 -0.219 0.000 0.890 158 D CB 0.902 41.605 40.800 -0.161 0.000 1.201 158 D HN 0.025 nan 8.370 nan 0.000 0.433 159 V N 3.314 123.027 119.914 -0.335 0.000 2.612 159 V HA 0.238 4.381 4.120 0.039 0.000 0.301 159 V C -2.123 173.872 176.094 -0.164 0.000 1.046 159 V CA -1.847 60.139 62.300 -0.522 0.000 0.946 159 V CB 1.613 33.386 31.823 -0.084 0.000 1.003 159 V HN 0.367 nan 8.190 nan 0.000 0.459 160 P HA 0.242 nan 4.420 nan 0.000 0.257 160 P C 0.814 178.180 177.300 0.109 0.000 1.227 160 P CA 1.277 64.362 63.100 -0.024 0.000 0.981 160 P CB 0.054 31.748 31.700 -0.010 0.000 1.044 161 G N 1.686 110.548 108.800 0.103 0.000 2.255 161 G HA2 -0.255 3.728 3.960 0.039 0.000 0.196 161 G HA3 -0.255 3.728 3.960 0.039 0.000 0.196 161 G C 0.493 175.423 174.900 0.050 0.000 0.998 161 G CA -0.518 44.600 45.100 0.029 0.000 0.656 161 G HN 0.384 nan 8.290 nan 0.000 0.490 162 F N 2.655 122.715 119.950 0.183 0.000 2.693 162 F HA 0.233 4.802 4.527 0.070 0.000 0.303 162 F C 2.433 178.117 175.800 -0.193 0.000 1.097 162 F CA 0.907 58.935 58.000 0.048 0.000 1.330 162 F CB 0.500 39.614 39.000 0.190 0.000 1.067 162 F HN 0.258 nan 8.300 nan 0.000 0.565 163 S N 1.267 117.036 115.700 0.114 0.000 2.372 163 S HA -0.287 4.206 4.470 0.039 0.000 0.227 163 S C 1.960 176.551 174.600 -0.015 0.000 1.044 163 S CA 1.623 59.848 58.200 0.041 0.000 1.050 163 S CB -1.344 61.909 63.200 0.089 0.000 0.901 163 S HN 0.701 nan 8.310 nan 0.000 0.447 164 W N 2.458 123.780 121.300 0.038 0.000 2.480 164 W HA 0.217 4.900 4.660 0.038 0.000 0.257 164 W C -0.093 176.461 176.519 0.059 0.000 1.235 164 W CA -0.054 57.308 57.345 0.028 0.000 1.218 164 W CB -1.362 28.097 29.460 -0.001 0.000 1.131 164 W HN 0.056 nan 8.180 nan 0.000 0.606 165 V N 2.683 122.072 119.914 -0.875 0.000 2.732 165 V HA 0.301 4.444 4.120 0.039 0.000 0.297 165 V C 0.285 176.214 176.094 -0.274 0.000 1.060 165 V CA 0.149 62.003 62.300 -0.743 0.000 1.038 165 V CB 1.278 32.676 31.823 -0.709 0.000 1.003 165 V HN -0.051 nan 8.190 nan 0.000 0.481 166 T N 5.135 119.586 114.554 -0.171 0.000 2.890 166 T HA 0.351 4.724 4.350 0.039 0.000 0.295 166 T C -2.713 171.953 174.700 -0.057 0.000 0.993 166 T CA -1.135 60.914 62.100 -0.085 0.000 0.979 166 T CB 1.621 70.467 68.868 -0.037 0.000 0.967 166 T HN 0.422 nan 8.240 nan 0.000 0.441 167 P HA 0.068 nan 4.420 nan 0.000 0.257 167 P C 0.913 178.200 177.300 -0.022 0.000 1.227 167 P CA -0.154 62.930 63.100 -0.027 0.000 0.981 167 P CB -0.492 31.188 31.700 -0.033 0.000 1.044 168 C N 3.456 122.748 119.300 -0.014 0.000 2.512 168 C HA 0.203 4.686 4.460 0.039 0.000 0.276 168 C C 1.184 176.166 174.990 -0.014 0.000 1.368 168 C CA -0.239 58.772 59.018 -0.011 0.000 1.755 168 C CB -0.897 26.841 27.740 -0.002 0.000 2.008 168 C HN 0.417 nan 8.230 nan 0.000 0.511 169 I N 1.497 122.057 120.570 -0.017 0.000 2.693 169 I HA 0.665 4.859 4.170 0.039 0.000 0.303 169 I C -0.181 175.920 176.117 -0.026 0.000 1.025 169 I CA -0.478 60.809 61.300 -0.021 0.000 1.086 169 I CB 1.442 39.431 38.000 -0.020 0.000 1.268 169 I HN 0.298 nan 8.210 nan 0.000 0.440 170 S N 3.066 118.750 115.700 -0.026 0.000 2.745 170 S HA 0.715 5.208 4.470 0.039 0.000 0.292 170 S C 0.936 175.517 174.600 -0.031 0.000 1.133 170 S CA -0.168 58.015 58.200 -0.029 0.000 0.998 170 S CB 1.537 64.722 63.200 -0.025 0.000 1.087 170 S HN 1.058 nan 8.310 nan 0.000 0.551 171 A N 0.046 122.846 122.820 -0.033 0.000 2.239 171 A HA 0.130 4.473 4.320 0.039 0.000 0.209 171 A C 1.445 179.041 177.584 0.020 0.000 1.171 171 A CA 0.589 52.608 52.037 -0.030 0.000 0.768 171 A CB -0.477 18.499 19.000 -0.040 0.000 0.790 171 A HN 0.584 nan 8.150 nan 0.000 0.478 172 K N 0.143 120.558 120.400 0.025 0.000 2.399 172 K HA 0.106 4.449 4.320 0.039 0.000 0.204 172 K C -0.395 176.228 176.600 0.039 0.000 1.023 172 K CA 0.210 56.532 56.287 0.058 0.000 1.127 172 K CB 0.439 32.935 32.500 -0.007 0.000 0.856 172 K HN 0.449 nan 8.250 nan 0.000 0.514 173 D N -0.064 120.360 120.400 0.041 0.000 2.500 173 D HA 0.118 4.782 4.640 0.039 0.000 0.217 173 D C 0.261 176.603 176.300 0.070 0.000 1.159 173 D CA -0.084 53.942 54.000 0.042 0.000 0.828 173 D CB 1.484 42.290 40.800 0.009 0.000 1.039 173 D HN 0.130 nan 8.370 nan 0.000 0.512 174 I N 1.101 121.701 120.570 0.049 0.000 2.603 174 I HA 0.387 4.580 4.170 0.039 0.000 0.300 174 I C -1.422 174.681 176.117 -0.023 0.000 1.017 174 I CA -0.735 60.548 61.300 -0.028 0.000 1.098 174 I CB 2.119 40.002 38.000 -0.194 0.000 1.279 174 I HN -0.402 nan 8.210 nan 0.000 0.437 175 V N 6.622 126.509 119.914 -0.046 0.000 2.733 175 V HA 0.372 4.515 4.120 0.039 0.000 0.306 175 V C -1.308 174.810 176.094 0.039 0.000 1.084 175 V CA -0.575 61.724 62.300 -0.002 0.000 0.905 175 V CB 1.832 33.722 31.823 0.112 0.000 1.010 175 V HN 0.524 nan 8.190 nan 0.000 0.424 176 Y N 4.376 124.771 120.300 0.159 0.000 2.334 176 Y HA 0.736 5.303 4.550 0.029 0.000 0.328 176 Y C 0.239 176.293 175.900 0.257 0.000 1.130 176 Y CA -1.041 57.189 58.100 0.216 0.000 1.163 176 Y CB 1.653 40.214 38.460 0.168 0.000 1.207 176 Y HN 0.419 nan 8.280 nan 0.000 0.471 177 I N 2.011 122.824 120.570 0.405 0.000 2.560 177 I HA 0.434 4.628 4.170 0.039 0.000 0.283 177 I C 0.332 176.535 176.117 0.144 0.000 1.115 177 I CA -0.306 61.153 61.300 0.263 0.000 1.066 177 I CB 1.763 39.849 38.000 0.142 0.000 1.221 177 I HN 0.811 nan 8.210 nan 0.000 0.450 178 G N 5.097 113.974 108.800 0.128 0.000 2.367 178 G HA2 -0.130 3.853 3.960 0.039 0.000 0.181 178 G HA3 -0.130 3.853 3.960 0.039 0.000 0.181 178 G C 0.144 175.056 174.900 0.021 0.000 1.000 178 G CA -0.788 44.340 45.100 0.047 0.000 0.693 178 G HN 0.410 nan 8.290 nan 0.000 0.480 179 L N 1.042 122.288 121.223 0.038 0.000 2.593 179 L HA 0.271 4.634 4.340 0.039 0.000 0.287 179 L C 1.737 178.586 176.870 -0.035 0.000 1.243 179 L CA 1.487 56.300 54.840 -0.045 0.000 0.890 179 L CB 0.300 42.314 42.059 -0.074 0.000 1.134 179 L HN 0.638 nan 8.230 nan 0.000 0.502 180 R N 0.314 120.760 120.500 -0.091 0.000 2.371 180 R HA 0.140 4.503 4.340 0.039 0.000 0.261 180 R C -0.631 175.622 176.300 -0.079 0.000 0.768 180 R CA -0.384 55.678 56.100 -0.063 0.000 0.992 180 R CB 0.216 30.488 30.300 -0.048 0.000 1.687 180 R HN 0.528 nan 8.270 nan 0.000 0.463 181 D N 1.516 121.844 120.400 -0.120 0.000 2.429 181 D HA 0.254 4.917 4.640 0.039 0.000 0.255 181 D C -1.362 174.931 176.300 -0.011 0.000 1.257 181 D CA -0.361 53.605 54.000 -0.057 0.000 0.890 181 D CB 1.721 42.496 40.800 -0.041 0.000 1.267 181 D HN 0.064 nan 8.370 nan 0.000 0.521 182 V N 2.552 122.445 119.914 -0.035 0.000 2.459 182 V HA 0.403 4.546 4.120 0.039 0.000 0.295 182 V C 0.448 176.534 176.094 -0.013 0.000 1.029 182 V CA -0.960 61.319 62.300 -0.035 0.000 0.874 182 V CB 1.693 33.468 31.823 -0.079 0.000 0.985 182 V HN 0.370 nan 8.190 nan 0.000 0.438 183 D N 5.192 125.595 120.400 0.005 0.000 2.354 183 D HA 0.162 4.826 4.640 0.039 0.000 0.238 183 D C -1.433 174.879 176.300 0.020 0.000 1.250 183 D CA -1.383 52.623 54.000 0.009 0.000 0.911 183 D CB 0.909 41.715 40.800 0.010 0.000 1.163 183 D HN 0.250 nan 8.370 nan 0.000 0.456 184 P HA -0.077 nan 4.420 nan 0.000 0.213 184 P C 1.360 178.712 177.300 0.086 0.000 1.170 184 P CA 1.629 64.750 63.100 0.035 0.000 0.898 184 P CB 0.075 31.776 31.700 0.002 0.000 0.787 185 G N 0.027 108.859 108.800 0.053 0.000 2.446 185 G HA2 -0.288 3.695 3.960 0.039 0.000 0.217 185 G HA3 -0.288 3.695 3.960 0.039 0.000 0.217 185 G C 1.469 176.428 174.900 0.098 0.000 1.168 185 G CA 0.865 46.015 45.100 0.083 0.000 0.771 185 G HN 0.285 nan 8.290 nan 0.000 0.551 186 E N -0.643 119.577 120.200 0.033 0.000 2.097 186 E HA -0.201 4.172 4.350 0.039 0.000 0.196 186 E C 2.169 178.745 176.600 -0.041 0.000 1.000 186 E CA 0.924 57.308 56.400 -0.027 0.000 0.804 186 E CB -0.295 29.372 29.700 -0.054 0.000 0.740 186 E HN 0.614 nan 8.360 nan 0.000 0.454 187 H N -0.452 118.571 119.070 -0.078 0.000 2.389 187 H HA -0.167 4.409 4.556 0.033 0.000 0.299 187 H C 2.048 177.344 175.328 -0.053 0.000 1.081 187 H CA 1.461 57.445 56.048 -0.107 0.000 1.345 187 H CB -0.002 29.718 29.762 -0.071 0.000 1.393 187 H HN 0.213 nan 8.280 nan 0.000 0.520 188 Y N 1.651 121.895 120.300 -0.092 0.000 2.070 188 Y HA -0.226 4.342 4.550 0.029 0.000 0.280 188 Y C 2.625 178.432 175.900 -0.156 0.000 1.148 188 Y CA 1.859 59.891 58.100 -0.113 0.000 1.125 188 Y CB -0.808 37.626 38.460 -0.043 0.000 0.975 188 Y HN 0.126 nan 8.280 nan 0.000 0.492 189 I N 0.723 121.130 120.570 -0.273 0.000 2.194 189 I HA -0.330 3.863 4.170 0.039 0.000 0.246 189 I C 2.459 178.389 176.117 -0.313 0.000 1.093 189 I CA 2.233 63.337 61.300 -0.327 0.000 1.355 189 I CB -0.736 37.168 38.000 -0.160 0.000 1.046 189 I HN 0.431 nan 8.210 nan 0.000 0.413 190 I N -1.729 118.663 120.570 -0.297 0.000 2.830 190 I HA -0.122 4.072 4.170 0.039 0.000 0.263 190 I C 2.168 178.103 176.117 -0.303 0.000 1.230 190 I CA 1.221 62.350 61.300 -0.285 0.000 1.480 190 I CB -0.311 37.470 38.000 -0.366 0.000 1.095 190 I HN 0.034 nan 8.210 nan 0.000 0.455 191 K N 1.056 121.219 120.400 -0.394 0.000 2.211 191 K HA 0.113 4.456 4.320 0.039 0.000 0.201 191 K C 2.070 178.514 176.600 -0.259 0.000 1.052 191 K CA 1.183 57.279 56.287 -0.318 0.000 0.973 191 K CB -0.443 31.823 32.500 -0.391 0.000 0.766 191 K HN 0.309 nan 8.250 nan 0.000 0.466 192 T N 1.936 116.265 114.554 -0.375 0.000 2.701 192 T HA -0.066 4.307 4.350 0.039 0.000 0.263 192 T C 1.345 175.915 174.700 -0.217 0.000 1.040 192 T CA 0.958 62.843 62.100 -0.358 0.000 1.147 192 T CB -0.051 68.454 68.868 -0.605 0.000 0.865 192 T HN -0.045 nan 8.240 nan 0.000 0.426 193 L N 1.111 122.213 121.223 -0.202 0.000 2.660 193 L HA 0.347 4.710 4.340 0.039 0.000 0.238 193 L C 1.674 178.496 176.870 -0.080 0.000 1.161 193 L CA 0.147 54.912 54.840 -0.125 0.000 0.937 193 L CB -1.222 40.766 42.059 -0.118 0.000 1.122 193 L HN 0.398 nan 8.230 nan 0.000 0.435 194 G N 0.509 109.261 108.800 -0.080 0.000 2.422 194 G HA2 -0.315 3.669 3.960 0.039 0.000 0.301 194 G HA3 -0.315 3.669 3.960 0.039 0.000 0.301 194 G C 0.536 175.439 174.900 0.005 0.000 0.981 194 G CA 0.155 45.237 45.100 -0.031 0.000 0.994 194 G HN 0.389 nan 8.290 nan 0.000 0.514 195 I N -0.583 119.985 120.570 -0.002 0.000 2.634 195 I HA 0.195 4.388 4.170 0.039 0.000 0.284 195 I C 0.799 176.972 176.117 0.094 0.000 1.124 195 I CA -0.421 60.899 61.300 0.034 0.000 1.417 195 I CB 0.967 38.978 38.000 0.018 0.000 1.396 195 I HN 0.055 nan 8.210 nan 0.000 0.571 196 K N 6.881 127.273 120.400 -0.014 0.000 2.234 196 K HA 0.363 4.706 4.320 0.039 0.000 0.282 196 K C -1.162 175.378 176.600 -0.100 0.000 1.039 196 K CA -0.030 56.098 56.287 -0.264 0.000 0.928 196 K CB 0.529 32.529 32.500 -0.832 0.000 1.039 196 K HN 0.430 nan 8.250 nan 0.000 0.470 197 Y N 0.797 120.825 120.300 -0.453 0.000 2.689 197 Y HA 0.633 5.213 4.550 0.050 0.000 0.333 197 Y C -1.730 173.820 175.900 -0.583 0.000 1.208 197 Y CA -1.775 56.152 58.100 -0.288 0.000 1.055 197 Y CB 0.885 39.349 38.460 0.007 0.000 1.304 197 Y HN 0.289 nan 8.280 nan 0.000 0.455 198 F N 1.899 121.865 119.950 0.027 0.000 2.577 198 F HA 0.588 5.138 4.527 0.038 0.000 0.344 198 F C 0.070 175.919 175.800 0.082 0.000 1.145 198 F CA -0.724 57.236 58.000 -0.066 0.000 0.996 198 F CB 1.956 40.919 39.000 -0.062 0.000 1.248 198 F HN 0.712 nan 8.300 nan 0.000 0.447 199 S N 2.716 118.558 115.700 0.237 0.000 2.632 199 S HA 0.281 4.775 4.470 0.039 0.000 0.267 199 S C 1.359 176.034 174.600 0.126 0.000 1.276 199 S CA -0.846 57.475 58.200 0.201 0.000 0.998 199 S CB 0.974 64.302 63.200 0.213 0.000 0.953 199 S HN 0.536 nan 8.310 nan 0.000 0.547 200 M N 1.591 121.239 119.600 0.079 0.000 2.255 200 M HA -0.114 4.390 4.480 0.039 0.000 0.259 200 M C 2.467 178.795 176.300 0.047 0.000 1.071 200 M CA 2.171 57.502 55.300 0.052 0.000 1.074 200 M CB -2.328 30.291 32.600 0.032 0.000 1.384 200 M HN 1.059 nan 8.290 nan 0.000 0.415 201 T N -1.456 113.130 114.554 0.053 0.000 2.777 201 T HA -0.141 4.232 4.350 0.039 0.000 0.266 201 T C 1.681 176.406 174.700 0.043 0.000 1.040 201 T CA 1.694 63.819 62.100 0.041 0.000 1.141 201 T CB 0.027 68.918 68.868 0.039 0.000 0.868 201 T HN 0.293 nan 8.240 nan 0.000 0.444 202 E N 0.706 120.946 120.200 0.066 0.000 2.047 202 E HA -0.005 4.368 4.350 0.039 0.000 0.191 202 E C 2.420 179.057 176.600 0.061 0.000 0.987 202 E CA 1.141 57.592 56.400 0.084 0.000 0.799 202 E CB -0.669 29.129 29.700 0.164 0.000 0.752 202 E HN 0.378 nan 8.360 nan 0.000 0.449 203 V N 1.788 121.734 119.914 0.054 0.000 2.380 203 V HA -0.299 3.845 4.120 0.039 0.000 0.251 203 V C 1.543 177.625 176.094 -0.020 0.000 1.063 203 V CA 2.053 64.346 62.300 -0.012 0.000 1.055 203 V CB -0.501 31.320 31.823 -0.004 0.000 0.657 203 V HN 0.261 nan 8.190 nan 0.000 0.455 204 D N -0.230 120.171 120.400 0.002 0.000 2.084 204 D HA -0.161 4.503 4.640 0.039 0.000 0.196 204 D C 2.176 178.470 176.300 -0.009 0.000 0.985 204 D CA 1.555 55.553 54.000 -0.003 0.000 0.826 204 D CB -0.216 40.588 40.800 0.007 0.000 0.978 204 D HN 0.455 nan 8.370 nan 0.000 0.456 205 K N 0.683 121.084 120.400 0.000 0.000 2.002 205 K HA -0.097 4.247 4.320 0.039 0.000 0.209 205 K C 2.277 178.869 176.600 -0.013 0.000 1.048 205 K CA 0.897 57.183 56.287 -0.002 0.000 0.930 205 K CB -0.183 32.322 32.500 0.008 0.000 0.714 205 K HN 0.091 nan 8.250 nan 0.000 0.438 206 L N -0.035 121.177 121.223 -0.018 0.000 2.179 206 L HA 0.095 4.458 4.340 0.039 0.000 0.208 206 L C 0.917 177.743 176.870 -0.073 0.000 1.096 206 L CA 0.511 55.326 54.840 -0.042 0.000 0.779 206 L CB -0.393 41.634 42.059 -0.053 0.000 0.922 206 L HN 0.610 nan 8.230 nan 0.000 0.443 207 G N -0.264 108.484 108.800 -0.086 0.000 2.712 207 G HA2 -0.210 3.773 3.960 0.039 0.000 0.686 207 G HA3 -0.210 3.773 3.960 0.039 0.000 0.686 207 G C -0.028 174.779 174.900 -0.156 0.000 1.181 207 G CA -0.285 44.747 45.100 -0.113 0.000 0.762 207 G HN -0.026 nan 8.290 nan 0.000 0.641 208 I N 2.259 122.718 120.570 -0.185 0.000 2.286 208 I HA 0.090 4.283 4.170 0.039 0.000 0.248 208 I C 2.659 178.663 176.117 -0.189 0.000 1.115 208 I CA 3.004 64.189 61.300 -0.190 0.000 1.392 208 I CB -0.749 37.145 38.000 -0.176 0.000 1.065 208 I HN 1.007 nan 8.210 nan 0.000 0.418 209 G N 0.152 108.775 108.800 -0.294 0.000 2.491 209 G HA2 -0.401 3.583 3.960 0.039 0.000 0.218 209 G HA3 -0.401 3.583 3.960 0.039 0.000 0.218 209 G C 1.751 176.626 174.900 -0.041 0.000 1.180 209 G CA 1.243 46.244 45.100 -0.164 0.000 0.774 209 G HN 0.358 nan 8.290 nan 0.000 0.562 210 K N 0.243 120.584 120.400 -0.099 0.000 2.211 210 K HA 0.059 4.403 4.320 0.039 0.000 0.203 210 K C 2.449 178.928 176.600 -0.202 0.000 1.050 210 K CA 0.969 57.198 56.287 -0.097 0.000 0.945 210 K CB -0.443 32.009 32.500 -0.080 0.000 0.732 210 K HN 0.212 nan 8.250 nan 0.000 0.451 211 V N 0.715 120.433 119.914 -0.326 0.000 2.237 211 V HA -0.276 3.868 4.120 0.039 0.000 0.245 211 V C 2.324 178.046 176.094 -0.620 0.000 1.046 211 V CA 1.841 63.714 62.300 -0.712 0.000 1.007 211 V CB -0.464 30.947 31.823 -0.688 0.000 0.638 211 V HN 0.331 nan 8.190 nan 0.000 0.445 212 M N -0.416 118.969 119.600 -0.358 0.000 2.149 212 M HA -0.192 4.312 4.480 0.039 0.000 0.261 212 M C 2.119 178.209 176.300 -0.351 0.000 1.064 212 M CA 1.594 56.651 55.300 -0.406 0.000 1.102 212 M CB -1.338 31.152 32.600 -0.184 0.000 1.369 212 M HN 0.519 nan 8.290 nan 0.000 0.408 213 E N 0.455 120.591 120.200 -0.107 0.000 2.038 213 E HA -0.218 4.155 4.350 0.039 0.000 0.195 213 E C 1.845 178.470 176.600 0.042 0.000 1.000 213 E CA 1.581 58.003 56.400 0.037 0.000 0.803 213 E CB 0.059 29.784 29.700 0.042 0.000 0.750 213 E HN 0.565 nan 8.360 nan 0.000 0.448 214 E N -0.640 119.554 120.200 -0.009 0.000 2.150 214 E HA -0.138 4.235 4.350 0.039 0.000 0.193 214 E C 2.075 178.782 176.600 0.178 0.000 0.985 214 E CA 1.591 58.058 56.400 0.111 0.000 0.814 214 E CB 0.016 29.827 29.700 0.185 0.000 0.752 214 E HN 0.418 nan 8.360 nan 0.000 0.466 215 T N 0.031 114.599 114.554 0.023 0.000 2.788 215 T HA -0.128 4.245 4.350 0.039 0.000 0.268 215 T C 1.536 176.316 174.700 0.135 0.000 1.044 215 T CA 0.883 63.029 62.100 0.076 0.000 1.139 215 T CB -0.285 68.482 68.868 -0.170 0.000 0.867 215 T HN 0.017 nan 8.240 nan 0.000 0.454 216 F N 2.501 122.538 119.950 0.144 0.000 2.118 216 F HA 0.062 4.613 4.527 0.040 0.000 0.293 216 F C 2.987 178.856 175.800 0.114 0.000 1.102 216 F CA 0.547 58.613 58.000 0.110 0.000 1.247 216 F CB -1.273 37.762 39.000 0.058 0.000 1.017 216 F HN 0.249 nan 8.300 nan 0.000 0.475 217 S N -0.922 114.964 115.700 0.310 0.000 2.469 217 S HA -0.275 4.219 4.470 0.039 0.000 0.238 217 S C 1.829 176.549 174.600 0.199 0.000 0.998 217 S CA 1.039 59.361 58.200 0.204 0.000 0.957 217 S CB -1.267 62.032 63.200 0.163 0.000 0.764 217 S HN 0.542 nan 8.310 nan 0.000 0.514 218 Y N 0.886 121.260 120.300 0.123 0.000 2.476 218 Y HA 0.433 5.006 4.550 0.038 0.000 0.283 218 Y C 1.617 177.569 175.900 0.086 0.000 1.109 218 Y CA 0.447 58.601 58.100 0.090 0.000 1.246 218 Y CB 0.162 38.676 38.460 0.090 0.000 1.068 218 Y HN 0.230 nan 8.280 nan 0.000 0.552 219 L N -0.536 120.801 121.223 0.190 0.000 2.575 219 L HA 0.166 4.529 4.340 0.039 0.000 0.228 219 L C 0.802 177.713 176.870 0.068 0.000 1.075 219 L CA 0.259 55.163 54.840 0.106 0.000 0.867 219 L CB 0.395 42.607 42.059 0.255 0.000 1.097 219 L HN 0.154 nan 8.230 nan 0.000 0.485 220 L N -1.440 119.844 121.223 0.101 0.000 3.069 220 L HA 0.332 4.696 4.340 0.039 0.000 0.271 220 L C 2.041 178.927 176.870 0.026 0.000 1.201 220 L CA 0.020 54.890 54.840 0.050 0.000 1.015 220 L CB 0.185 42.273 42.059 0.048 0.000 1.371 220 L HN 0.085 nan 8.230 nan 0.000 0.574 221 G N 1.152 109.967 108.800 0.025 0.000 2.587 221 G HA2 -0.224 3.759 3.960 0.039 0.000 0.217 221 G HA3 -0.224 3.759 3.960 0.039 0.000 0.217 221 G C 1.634 176.529 174.900 -0.009 0.000 1.240 221 G CA 0.694 45.803 45.100 0.014 0.000 0.794 221 G HN 0.211 nan 8.290 nan 0.000 0.580 222 R N -0.082 120.399 120.500 -0.030 0.000 2.082 222 R HA 0.092 4.455 4.340 0.039 0.000 0.218 222 R C 0.355 176.639 176.300 -0.027 0.000 1.171 222 R CA 0.710 56.792 56.100 -0.031 0.000 0.914 222 R CB -0.336 29.938 30.300 -0.043 0.000 0.806 222 R HN 0.135 nan 8.270 nan 0.000 0.453 223 K N 2.112 122.493 120.400 -0.032 0.000 2.130 223 K HA 0.206 4.549 4.320 0.039 0.000 0.268 223 K C -0.463 176.120 176.600 -0.029 0.000 0.983 223 K CA -0.592 55.677 56.287 -0.030 0.000 0.893 223 K CB 1.314 33.795 32.500 -0.032 0.000 1.066 223 K HN -0.143 nan 8.250 nan 0.000 0.450 224 K N 3.513 123.893 120.400 -0.033 0.000 2.219 224 K HA 0.091 4.434 4.320 0.039 0.000 0.280 224 K C 0.309 176.883 176.600 -0.044 0.000 1.104 224 K CA -0.269 55.994 56.287 -0.040 0.000 0.925 224 K CB 0.327 32.797 32.500 -0.050 0.000 1.261 224 K HN 0.465 nan 8.250 nan 0.000 0.445 225 R N 2.287 122.767 120.500 -0.034 0.000 2.700 225 R HA 0.596 4.959 4.340 0.039 0.000 0.253 225 R C -2.527 173.751 176.300 -0.037 0.000 1.091 225 R CA -2.230 53.843 56.100 -0.046 0.000 1.104 225 R CB -0.460 29.819 30.300 -0.035 0.000 1.202 225 R HN 0.116 nan 8.270 nan 0.000 0.532 226 P HA 0.210 nan 4.420 nan 0.000 0.270 226 P C -0.550 176.799 177.300 0.081 0.000 1.223 226 P CA 0.001 63.097 63.100 -0.006 0.000 0.785 226 P CB 0.457 32.121 31.700 -0.059 0.000 0.923 227 I N 1.450 122.111 120.570 0.152 0.000 2.474 227 I HA 0.300 4.494 4.170 0.039 0.000 0.294 227 I C -0.053 176.244 176.117 0.301 0.000 1.005 227 I CA -0.617 60.803 61.300 0.200 0.000 1.113 227 I CB 1.484 39.585 38.000 0.169 0.000 1.289 227 I HN 0.400 nan 8.210 nan 0.000 0.436 228 H N 6.125 125.337 119.070 0.237 0.000 2.551 228 H HA 0.478 5.056 4.556 0.037 0.000 0.321 228 H C -1.402 174.056 175.328 0.217 0.000 1.028 228 H CA -0.623 55.598 56.048 0.288 0.000 1.215 228 H CB 1.375 31.348 29.762 0.351 0.000 1.414 228 H HN 0.400 nan 8.280 nan 0.000 0.480 229 L N 4.702 125.836 121.223 -0.149 0.000 2.264 229 L HA 0.362 4.725 4.340 0.039 0.000 0.287 229 L C -0.460 176.342 176.870 -0.115 0.000 1.039 229 L CA 0.053 54.871 54.840 -0.036 0.000 0.829 229 L CB 1.040 43.100 42.059 0.001 0.000 1.211 229 L HN 0.575 nan 8.230 nan 0.000 0.427 230 S N 5.330 121.035 115.700 0.008 0.000 2.434 230 S HA 0.400 4.894 4.470 0.039 0.000 0.318 230 S C -0.782 173.676 174.600 -0.237 0.000 1.062 230 S CA -0.417 57.730 58.200 -0.089 0.000 1.116 230 S CB -0.259 62.863 63.200 -0.130 0.000 0.977 230 S HN 0.412 nan 8.310 nan 0.000 0.480 231 F N 4.712 124.495 119.950 -0.277 0.000 2.361 231 F HA 0.365 4.917 4.527 0.042 0.000 0.364 231 F C 0.103 175.699 175.800 -0.340 0.000 1.120 231 F CA -1.232 56.616 58.000 -0.253 0.000 1.102 231 F CB 0.850 39.754 39.000 -0.161 0.000 1.183 231 F HN 0.415 nan 8.300 nan 0.000 0.476 232 D N 5.541 125.755 120.400 -0.310 0.000 2.396 232 D HA 0.069 4.733 4.640 0.039 0.000 0.225 232 D C 1.120 177.458 176.300 0.063 0.000 1.121 232 D CA 0.060 53.920 54.000 -0.234 0.000 0.853 232 D CB 1.590 42.274 40.800 -0.194 0.000 1.043 232 D HN 0.454 nan 8.370 nan 0.000 0.500 233 V N 3.851 123.887 119.914 0.202 0.000 2.764 233 V HA -0.308 3.836 4.120 0.039 0.000 0.261 233 V C 1.567 177.787 176.094 0.210 0.000 1.108 233 V CA 2.463 64.926 62.300 0.272 0.000 1.129 233 V CB -0.530 31.379 31.823 0.143 0.000 0.701 233 V HN 0.669 nan 8.190 nan 0.000 0.495 234 D N -0.844 119.640 120.400 0.140 0.000 2.349 234 D HA 0.049 4.713 4.640 0.039 0.000 0.224 234 D C 1.811 178.168 176.300 0.095 0.000 1.029 234 D CA 0.851 54.932 54.000 0.135 0.000 0.879 234 D CB -0.310 40.588 40.800 0.164 0.000 0.906 234 D HN 0.327 nan 8.370 nan 0.000 0.528 235 G N -0.027 108.806 108.800 0.056 0.000 2.848 235 G HA2 0.104 4.088 3.960 0.039 0.000 0.208 235 G HA3 0.104 4.088 3.960 0.039 0.000 0.208 235 G C 0.501 175.436 174.900 0.059 0.000 1.152 235 G CA -0.041 45.047 45.100 -0.020 0.000 0.789 235 G HN 0.263 nan 8.290 nan 0.000 0.531 236 L N -0.164 121.155 121.223 0.160 0.000 2.358 236 L HA 0.341 4.704 4.340 0.039 0.000 0.268 236 L C 0.142 177.159 176.870 0.245 0.000 1.032 236 L CA -1.060 53.907 54.840 0.211 0.000 0.805 236 L CB 1.243 43.469 42.059 0.280 0.000 1.253 236 L HN -0.011 nan 8.230 nan 0.000 0.452 237 D N 1.262 121.873 120.400 0.351 0.000 2.423 237 D HA 0.027 4.691 4.640 0.039 0.000 0.238 237 D C -1.770 174.663 176.300 0.222 0.000 1.142 237 D CA -1.192 52.976 54.000 0.279 0.000 0.884 237 D CB 1.900 42.893 40.800 0.321 0.000 1.199 237 D HN 0.230 nan 8.370 nan 0.000 0.438 238 P HA -0.163 nan 4.420 nan 0.000 0.218 238 P C 1.514 178.793 177.300 -0.035 0.000 1.146 238 P CA 0.513 63.641 63.100 0.046 0.000 0.820 238 P CB 0.295 32.011 31.700 0.025 0.000 0.778 239 V N -1.851 117.960 119.914 -0.173 0.000 2.407 239 V HA -0.234 3.910 4.120 0.039 0.000 0.248 239 V C 1.853 177.662 176.094 -0.475 0.000 1.055 239 V CA 1.895 63.940 62.300 -0.424 0.000 1.049 239 V CB -1.021 30.346 31.823 -0.760 0.000 0.662 239 V HN 0.044 nan 8.190 nan 0.000 0.455 240 F N 0.197 120.172 119.950 0.042 0.000 2.374 240 F HA 0.075 4.624 4.527 0.037 0.000 0.291 240 F C 1.593 177.421 175.800 0.047 0.000 1.084 240 F CA 1.042 59.067 58.000 0.042 0.000 1.413 240 F CB -0.446 38.622 39.000 0.113 0.000 1.099 240 F HN 0.205 nan 8.300 nan 0.000 0.534 241 T N -1.869 112.822 114.554 0.229 0.000 3.514 241 T HA 0.267 4.640 4.350 0.039 0.000 0.259 241 T C -1.905 172.855 174.700 0.100 0.000 1.466 241 T CA -1.726 60.469 62.100 0.157 0.000 1.562 241 T CB 0.625 69.605 68.868 0.187 0.000 0.924 241 T HN -0.091 nan 8.240 nan 0.000 0.678 242 P HA 0.048 nan 4.420 nan 0.000 0.220 242 P C 0.665 177.989 177.300 0.041 0.000 1.148 242 P CA 0.450 63.570 63.100 0.033 0.000 0.803 242 P CB -0.016 31.685 31.700 0.001 0.000 0.782 243 A N 0.600 123.447 122.820 0.045 0.000 3.004 243 A HA 0.481 4.824 4.320 0.039 0.000 0.286 243 A C 0.084 177.701 177.584 0.055 0.000 1.632 243 A CA 0.105 52.168 52.037 0.043 0.000 1.339 243 A CB -0.776 18.245 19.000 0.035 0.000 1.136 243 A HN 0.167 nan 8.150 nan 0.000 0.577 244 T N -1.023 113.569 114.554 0.063 0.000 2.787 244 T HA 0.552 4.925 4.350 0.039 0.000 0.297 244 T C 1.319 176.066 174.700 0.078 0.000 1.221 244 T CA -0.074 62.072 62.100 0.076 0.000 1.006 244 T CB 1.350 70.275 68.868 0.095 0.000 1.328 244 T HN 0.382 nan 8.240 nan 0.000 0.509 245 G N 0.479 109.335 108.800 0.094 0.000 2.394 245 G HA2 0.100 4.084 3.960 0.039 0.000 0.214 245 G HA3 0.100 4.084 3.960 0.039 0.000 0.214 245 G C 0.419 175.379 174.900 0.100 0.000 1.176 245 G CA 0.546 45.706 45.100 0.100 0.000 0.786 245 G HN 0.688 nan 8.290 nan 0.000 0.533 246 T N 2.680 117.304 114.554 0.117 0.000 3.253 246 T HA 0.474 4.848 4.350 0.039 0.000 0.391 246 T C -2.694 172.115 174.700 0.181 0.000 1.527 246 T CA -0.953 61.230 62.100 0.138 0.000 1.268 246 T CB 1.957 70.882 68.868 0.095 0.000 1.126 246 T HN -0.012 nan 8.240 nan 0.000 0.620 247 P HA 0.405 nan 4.420 nan 0.000 0.275 247 P C -0.901 176.458 177.300 0.100 0.000 1.228 247 P CA -0.417 62.745 63.100 0.104 0.000 0.786 247 P CB 0.856 32.598 31.700 0.071 0.000 0.927 248 V N 3.182 123.141 119.914 0.075 0.000 2.655 248 V HA 0.182 4.326 4.120 0.039 0.000 0.301 248 V C 0.358 176.472 176.094 0.034 0.000 1.082 248 V CA -0.835 61.492 62.300 0.045 0.000 0.899 248 V CB 1.914 33.735 31.823 -0.003 0.000 1.014 248 V HN 0.466 nan 8.190 nan 0.000 0.429 249 V N 2.009 121.940 119.914 0.030 0.000 3.503 249 V HA 0.772 4.915 4.120 0.039 0.000 0.300 249 V C 1.266 177.379 176.094 0.032 0.000 1.099 249 V CA 0.620 62.938 62.300 0.030 0.000 1.117 249 V CB 0.572 32.407 31.823 0.021 0.000 1.122 249 V HN 2.096 nan 8.190 nan 0.000 0.476 250 G N 0.665 109.491 108.800 0.043 0.000 2.273 250 G HA2 0.019 4.003 3.960 0.039 0.000 0.280 250 G HA3 0.019 4.003 3.960 0.039 0.000 0.280 250 G C 0.392 175.323 174.900 0.051 0.000 1.047 250 G CA 0.431 45.559 45.100 0.046 0.000 0.869 250 G HN 1.813 nan 8.290 nan 0.000 0.502 251 G N -1.391 107.454 108.800 0.076 0.000 2.795 251 G HA2 0.731 4.715 3.960 0.039 0.000 0.267 251 G HA3 0.731 4.715 3.960 0.039 0.000 0.267 251 G C 0.489 175.444 174.900 0.091 0.000 1.362 251 G CA -1.143 43.999 45.100 0.070 0.000 1.048 251 G HN 0.663 nan 8.290 nan 0.000 0.547 252 L N 0.633 121.897 121.223 0.068 0.000 2.499 252 L HA 0.214 4.577 4.340 0.039 0.000 0.281 252 L C 1.209 178.102 176.870 0.039 0.000 1.234 252 L CA -0.133 54.733 54.840 0.043 0.000 0.839 252 L CB 0.546 42.623 42.059 0.031 0.000 1.104 252 L HN 0.616 nan 8.230 nan 0.000 0.500 253 S N 0.570 116.224 115.700 -0.075 0.000 2.690 253 S HA 0.196 4.689 4.470 0.039 0.000 0.291 253 S C 0.673 174.950 174.600 -0.538 0.000 1.138 253 S CA -0.706 57.279 58.200 -0.359 0.000 1.013 253 S CB 0.962 64.045 63.200 -0.194 0.000 1.053 253 S HN 0.567 nan 8.310 nan 0.000 0.539 254 Y N 1.793 121.326 120.300 -1.277 0.000 2.114 254 Y HA -0.191 4.381 4.550 0.038 0.000 0.282 254 Y C 2.504 178.221 175.900 -0.305 0.000 1.165 254 Y CA 2.066 59.753 58.100 -0.688 0.000 1.148 254 Y CB -0.354 37.726 38.460 -0.632 0.000 0.972 254 Y HN 0.735 nan 8.280 nan 0.000 0.504 255 R N 0.181 120.520 120.500 -0.269 0.000 2.083 255 R HA -0.177 4.187 4.340 0.039 0.000 0.237 255 R C 2.258 178.466 176.300 -0.153 0.000 1.137 255 R CA 1.976 57.957 56.100 -0.198 0.000 0.951 255 R CB -0.346 29.907 30.300 -0.079 0.000 0.851 255 R HN 0.513 nan 8.270 nan 0.000 0.434 256 E N -0.563 119.561 120.200 -0.128 0.000 2.085 256 E HA -0.164 4.209 4.350 0.039 0.000 0.194 256 E C 2.100 178.698 176.600 -0.004 0.000 0.994 256 E CA 1.205 57.574 56.400 -0.052 0.000 0.801 256 E CB -0.240 29.426 29.700 -0.057 0.000 0.743 256 E HN 0.522 nan 8.360 nan 0.000 0.453 257 G N 1.105 109.868 108.800 -0.063 0.000 2.432 257 G HA2 -0.205 3.779 3.960 0.039 0.000 0.219 257 G HA3 -0.205 3.779 3.960 0.039 0.000 0.219 257 G C 1.566 176.424 174.900 -0.070 0.000 1.135 257 G CA 0.331 45.443 45.100 0.019 0.000 0.767 257 G HN 0.081 nan 8.290 nan 0.000 0.550 258 L N -1.280 119.813 121.223 -0.216 0.000 2.179 258 L HA 0.078 4.441 4.340 0.039 0.000 0.208 258 L C 2.491 179.313 176.870 -0.079 0.000 1.096 258 L CA 0.596 55.300 54.840 -0.227 0.000 0.779 258 L CB -0.268 41.575 42.059 -0.360 0.000 0.922 258 L HN 0.292 nan 8.230 nan 0.000 0.443 259 Y N 0.386 120.611 120.300 -0.125 0.000 2.242 259 Y HA -0.237 4.336 4.550 0.038 0.000 0.291 259 Y C 2.368 178.251 175.900 -0.027 0.000 1.137 259 Y CA 1.430 59.490 58.100 -0.066 0.000 1.181 259 Y CB 0.040 38.460 38.460 -0.066 0.000 0.989 259 Y HN 0.051 nan 8.280 nan 0.000 0.527 260 I N -0.273 120.335 120.570 0.065 0.000 2.315 260 I HA -0.278 3.915 4.170 0.039 0.000 0.248 260 I C 2.244 178.354 176.117 -0.012 0.000 1.117 260 I CA 2.055 63.365 61.300 0.018 0.000 1.404 260 I CB -0.321 37.731 38.000 0.086 0.000 1.071 260 I HN 0.462 nan 8.210 nan 0.000 0.419 261 T N -2.794 111.750 114.554 -0.017 0.000 2.985 261 T HA -0.064 4.310 4.350 0.039 0.000 0.266 261 T C 1.599 176.261 174.700 -0.064 0.000 1.076 261 T CA 0.884 62.956 62.100 -0.047 0.000 1.135 261 T CB -0.322 68.465 68.868 -0.134 0.000 0.890 261 T HN 0.451 nan 8.240 nan 0.000 0.480 262 E N 0.905 121.036 120.200 -0.114 0.000 2.072 262 E HA -0.099 4.274 4.350 0.039 0.000 0.191 262 E C 2.478 179.045 176.600 -0.056 0.000 0.985 262 E CA 0.962 57.306 56.400 -0.094 0.000 0.801 262 E CB -0.009 29.600 29.700 -0.151 0.000 0.750 262 E HN 0.494 nan 8.360 nan 0.000 0.452 263 E N 0.749 120.832 120.200 -0.195 0.000 2.072 263 E HA -0.133 4.241 4.350 0.039 0.000 0.191 263 E C 2.174 178.853 176.600 0.131 0.000 0.985 263 E CA 0.615 56.971 56.400 -0.074 0.000 0.801 263 E CB -0.114 29.509 29.700 -0.129 0.000 0.750 263 E HN 0.334 nan 8.360 nan 0.000 0.452 264 I N 0.610 121.303 120.570 0.205 0.000 2.286 264 I HA -0.294 3.899 4.170 0.039 0.000 0.248 264 I C 2.465 178.619 176.117 0.060 0.000 1.115 264 I CA 1.000 62.440 61.300 0.233 0.000 1.392 264 I CB -0.288 37.834 38.000 0.203 0.000 1.065 264 I HN 0.099 nan 8.210 nan 0.000 0.418 265 Y N 2.226 122.496 120.300 -0.050 0.000 2.114 265 Y HA -0.271 4.302 4.550 0.038 0.000 0.284 265 Y C 2.363 178.238 175.900 -0.041 0.000 1.143 265 Y CA 1.633 59.705 58.100 -0.047 0.000 1.135 265 Y CB -0.372 38.059 38.460 -0.048 0.000 0.980 265 Y HN -0.047 nan 8.280 nan 0.000 0.499 266 K N -0.440 119.826 120.400 -0.223 0.000 2.281 266 K HA -0.156 4.187 4.320 0.039 0.000 0.203 266 K C 1.914 178.320 176.600 -0.324 0.000 1.046 266 K CA 1.666 57.764 56.287 -0.314 0.000 0.938 266 K CB -0.420 32.009 32.500 -0.118 0.000 0.737 266 K HN 0.591 nan 8.250 nan 0.000 0.458 267 T N -2.458 111.896 114.554 -0.334 0.000 3.113 267 T HA 0.033 4.407 4.350 0.039 0.000 0.263 267 T C 1.553 176.093 174.700 -0.267 0.000 1.143 267 T CA 0.643 62.513 62.100 -0.383 0.000 1.090 267 T CB -0.230 68.287 68.868 -0.585 0.000 0.922 267 T HN 0.353 nan 8.240 nan 0.000 0.521 268 G N 1.477 110.116 108.800 -0.270 0.000 2.200 268 G HA2 -0.267 3.716 3.960 0.039 0.000 0.268 268 G HA3 -0.267 3.716 3.960 0.039 0.000 0.268 268 G C 0.605 175.456 174.900 -0.081 0.000 0.986 268 G CA 0.767 45.756 45.100 -0.186 0.000 0.677 268 G HN 0.624 nan 8.290 nan 0.000 0.532 269 L N -0.550 120.624 121.223 -0.082 0.000 2.700 269 L HA 0.399 4.763 4.340 0.039 0.000 0.234 269 L C 1.057 177.952 176.870 0.042 0.000 1.156 269 L CA -0.647 54.178 54.840 -0.025 0.000 0.946 269 L CB 0.227 42.255 42.059 -0.052 0.000 1.216 269 L HN 0.222 nan 8.230 nan 0.000 0.493 270 L N -0.105 121.152 121.223 0.057 0.000 2.500 270 L HA 0.005 4.368 4.340 0.039 0.000 0.272 270 L C 1.152 178.100 176.870 0.130 0.000 1.149 270 L CA 0.780 55.674 54.840 0.090 0.000 0.897 270 L CB 1.185 43.280 42.059 0.060 0.000 1.178 270 L HN -0.017 nan 8.230 nan 0.000 0.473 271 S N 2.682 118.487 115.700 0.174 0.000 2.564 271 S HA 0.462 4.956 4.470 0.039 0.000 0.231 271 S C 0.484 175.096 174.600 0.019 0.000 1.067 271 S CA 0.324 58.641 58.200 0.195 0.000 0.908 271 S CB 0.125 63.596 63.200 0.453 0.000 0.809 271 S HN 0.823 nan 8.310 nan 0.000 0.491 272 G N 0.926 109.737 108.800 0.019 0.000 2.719 272 G HA2 0.633 4.616 3.960 0.039 0.000 0.298 272 G HA3 0.633 4.616 3.960 0.039 0.000 0.298 272 G C -2.023 172.697 174.900 -0.301 0.000 1.411 272 G CA -0.463 44.548 45.100 -0.148 0.000 0.991 272 G HN 0.317 nan 8.290 nan 0.000 0.509 273 L N 1.114 122.218 121.223 -0.199 0.000 2.388 273 L HA 0.594 4.958 4.340 0.039 0.000 0.264 273 L C -1.384 175.425 176.870 -0.102 0.000 0.998 273 L CA -0.979 53.754 54.840 -0.177 0.000 0.817 273 L CB 2.683 44.717 42.059 -0.041 0.000 1.338 273 L HN 0.402 nan 8.230 nan 0.000 0.414 274 D N 4.713 125.063 120.400 -0.083 0.000 2.542 274 D HA 0.331 4.994 4.640 0.039 0.000 0.252 274 D C -0.430 175.855 176.300 -0.026 0.000 1.222 274 D CA -0.236 53.756 54.000 -0.013 0.000 0.895 274 D CB 2.528 43.344 40.800 0.027 0.000 1.207 274 D HN 0.185 nan 8.370 nan 0.000 0.558 275 I N 3.650 124.209 120.570 -0.019 0.000 2.448 275 I HA 0.166 4.359 4.170 0.039 0.000 0.284 275 I C 0.321 176.421 176.117 -0.029 0.000 1.135 275 I CA -0.206 61.075 61.300 -0.031 0.000 1.207 275 I CB -0.301 37.679 38.000 -0.034 0.000 1.548 275 I HN 0.173 nan 8.210 nan 0.000 0.543 276 M N 2.992 122.540 119.600 -0.088 0.000 2.371 276 M HA 0.318 4.821 4.480 0.039 0.000 0.301 276 M C 1.068 177.327 176.300 -0.069 0.000 1.173 276 M CA -0.043 55.187 55.300 -0.116 0.000 1.020 276 M CB 0.485 32.878 32.600 -0.345 0.000 1.490 276 M HN 0.256 nan 8.290 nan 0.000 0.485 277 E N -1.318 118.872 120.200 -0.016 0.000 3.286 277 E HA -0.135 4.238 4.350 0.039 0.000 0.292 277 E C -0.818 175.813 176.600 0.051 0.000 0.928 277 E CA 0.338 56.759 56.400 0.035 0.000 0.982 277 E CB -2.168 27.550 29.700 0.030 0.000 1.500 277 E HN 0.509 nan 8.360 nan 0.000 0.441 278 V N 2.301 122.241 119.914 0.043 0.000 2.405 278 V HA 0.126 4.270 4.120 0.039 0.000 0.264 278 V C 0.812 176.933 176.094 0.045 0.000 1.048 278 V CA -0.119 62.208 62.300 0.045 0.000 0.966 278 V CB 1.040 32.885 31.823 0.036 0.000 1.015 278 V HN 0.124 nan 8.190 nan 0.000 0.477 279 N N 7.503 126.230 118.700 0.046 0.000 2.936 279 N HA 0.327 5.090 4.740 0.039 0.000 0.243 279 N C -1.882 173.647 175.510 0.031 0.000 1.149 279 N CA -2.071 51.002 53.050 0.038 0.000 0.914 279 N CB 1.861 40.372 38.487 0.041 0.000 1.179 279 N HN 0.227 nan 8.380 nan 0.000 0.502 280 P HA -0.142 nan 4.420 nan 0.000 0.220 280 P C 0.893 178.204 177.300 0.018 0.000 1.142 280 P CA 1.485 64.599 63.100 0.023 0.000 0.801 280 P CB 0.195 31.908 31.700 0.022 0.000 0.764 281 T N -5.574 108.991 114.554 0.018 0.000 3.086 281 T HA 0.159 4.532 4.350 0.039 0.000 0.250 281 T C 1.214 175.922 174.700 0.014 0.000 1.074 281 T CA 0.056 62.164 62.100 0.014 0.000 0.988 281 T CB -0.607 68.268 68.868 0.010 0.000 0.988 281 T HN 0.068 nan 8.240 nan 0.000 0.530 282 L N 1.274 122.508 121.223 0.019 0.000 2.628 282 L HA 0.392 4.756 4.340 0.039 0.000 0.229 282 L C 1.321 178.202 176.870 0.018 0.000 1.137 282 L CA -0.462 54.390 54.840 0.020 0.000 0.909 282 L CB -0.136 41.940 42.059 0.028 0.000 1.137 282 L HN 0.379 nan 8.230 nan 0.000 0.470 283 G N -0.076 108.733 108.800 0.015 0.000 2.349 283 G HA2 0.138 4.121 3.960 0.039 0.000 0.281 283 G HA3 0.138 4.121 3.960 0.039 0.000 0.281 283 G C 0.644 175.547 174.900 0.005 0.000 1.182 283 G CA -0.379 44.727 45.100 0.010 0.000 0.899 283 G HN 0.141 nan 8.290 nan 0.000 0.455 284 K N 0.303 120.705 120.400 0.003 0.000 2.281 284 K HA -0.061 4.283 4.320 0.039 0.000 0.203 284 K C 1.268 177.866 176.600 -0.003 0.000 1.046 284 K CA 1.473 57.760 56.287 -0.001 0.000 0.938 284 K CB -0.015 32.483 32.500 -0.004 0.000 0.737 284 K HN 0.696 nan 8.250 nan 0.000 0.458 285 T N -5.134 109.418 114.554 -0.004 0.000 2.853 285 T HA 0.235 4.609 4.350 0.039 0.000 0.311 285 T C -2.642 172.056 174.700 -0.003 0.000 1.307 285 T CA -1.841 60.257 62.100 -0.005 0.000 1.019 285 T CB 2.007 70.869 68.868 -0.009 0.000 1.264 285 T HN -0.344 nan 8.240 nan 0.000 0.497 286 P HA -0.158 nan 4.420 nan 0.000 0.216 286 P C 1.495 178.793 177.300 -0.003 0.000 1.153 286 P CA 1.605 64.704 63.100 -0.001 0.000 0.858 286 P CB 0.136 31.835 31.700 -0.002 0.000 0.789 287 E N 1.042 121.238 120.200 -0.008 0.000 2.035 287 E HA -0.275 4.099 4.350 0.039 0.000 0.204 287 E C 1.800 178.393 176.600 -0.012 0.000 1.025 287 E CA 2.042 58.434 56.400 -0.012 0.000 0.835 287 E CB -1.177 28.512 29.700 -0.018 0.000 0.764 287 E HN 0.275 nan 8.360 nan 0.000 0.457 288 E N -0.087 120.106 120.200 -0.012 0.000 2.086 288 E HA -0.231 4.143 4.350 0.039 0.000 0.200 288 E C 2.313 178.915 176.600 0.003 0.000 1.012 288 E CA 1.876 58.271 56.400 -0.009 0.000 0.812 288 E CB -0.329 29.366 29.700 -0.008 0.000 0.743 288 E HN 0.252 nan 8.360 nan 0.000 0.453 289 V N 1.315 121.232 119.914 0.006 0.000 2.287 289 V HA -0.262 3.882 4.120 0.039 0.000 0.248 289 V C 2.428 178.529 176.094 0.013 0.000 1.053 289 V CA 2.267 64.575 62.300 0.013 0.000 1.027 289 V CB -0.917 30.914 31.823 0.012 0.000 0.646 289 V HN 0.318 nan 8.190 nan 0.000 0.447 290 T N -0.415 114.143 114.554 0.006 0.000 2.720 290 T HA -0.257 4.116 4.350 0.039 0.000 0.268 290 T C 2.051 176.753 174.700 0.003 0.000 1.037 290 T CA 1.930 64.032 62.100 0.004 0.000 1.144 290 T CB -0.302 68.565 68.868 -0.002 0.000 0.864 290 T HN 0.406 nan 8.240 nan 0.000 0.444 291 R N 0.386 120.885 120.500 -0.002 0.000 2.083 291 R HA -0.141 4.222 4.340 0.039 0.000 0.237 291 R C 2.428 178.742 176.300 0.022 0.000 1.137 291 R CA 1.961 58.058 56.100 -0.006 0.000 0.951 291 R CB -0.599 29.692 30.300 -0.015 0.000 0.851 291 R HN 0.304 nan 8.270 nan 0.000 0.434 292 T N 0.336 114.911 114.554 0.034 0.000 2.708 292 T HA -0.083 4.291 4.350 0.039 0.000 0.266 292 T C 1.812 176.540 174.700 0.046 0.000 1.037 292 T CA 1.433 63.566 62.100 0.055 0.000 1.146 292 T CB -0.104 68.795 68.868 0.052 0.000 0.865 292 T HN 0.057 nan 8.240 nan 0.000 0.435 293 V N 2.043 121.976 119.914 0.031 0.000 2.515 293 V HA -0.164 3.980 4.120 0.039 0.000 0.250 293 V C 2.085 178.193 176.094 0.024 0.000 1.058 293 V CA 1.586 63.901 62.300 0.025 0.000 1.064 293 V CB -0.758 31.077 31.823 0.020 0.000 0.675 293 V HN 0.530 nan 8.190 nan 0.000 0.461 294 N N 0.235 118.950 118.700 0.026 0.000 2.171 294 N HA -0.147 4.617 4.740 0.039 0.000 0.184 294 N C 1.995 177.541 175.510 0.061 0.000 1.021 294 N CA 1.615 54.684 53.050 0.031 0.000 0.854 294 N CB -0.222 38.275 38.487 0.017 0.000 0.994 294 N HN 0.644 nan 8.380 nan 0.000 0.426 295 T N -1.222 113.386 114.554 0.090 0.000 2.867 295 T HA 0.062 4.435 4.350 0.039 0.000 0.268 295 T C 1.968 176.699 174.700 0.051 0.000 1.057 295 T CA 0.879 63.093 62.100 0.192 0.000 1.136 295 T CB -0.295 68.751 68.868 0.296 0.000 0.874 295 T HN 0.148 nan 8.240 nan 0.000 0.466 296 A N 1.424 124.247 122.820 0.004 0.000 1.858 296 A HA 0.061 4.404 4.320 0.039 0.000 0.216 296 A C 2.645 180.180 177.584 -0.081 0.000 1.190 296 A CA 1.754 53.745 52.037 -0.077 0.000 0.617 296 A CB -1.253 17.726 19.000 -0.035 0.000 0.827 296 A HN 0.401 nan 8.150 nan 0.000 0.443 297 V N 0.013 119.913 119.914 -0.024 0.000 2.219 297 V HA -0.331 3.813 4.120 0.039 0.000 0.248 297 V C 3.102 179.181 176.094 -0.024 0.000 1.053 297 V CA 2.340 64.633 62.300 -0.012 0.000 1.009 297 V CB -1.445 30.385 31.823 0.011 0.000 0.636 297 V HN 0.654 nan 8.190 nan 0.000 0.445 298 A N -0.564 122.255 122.820 -0.001 0.000 1.927 298 A HA -0.257 4.087 4.320 0.039 0.000 0.220 298 A C 2.223 179.750 177.584 -0.096 0.000 1.185 298 A CA 2.349 54.383 52.037 -0.005 0.000 0.639 298 A CB -0.688 18.368 19.000 0.092 0.000 0.820 298 A HN 0.535 nan 8.150 nan 0.000 0.451 299 L N -0.961 120.161 121.223 -0.168 0.000 2.083 299 L HA -0.160 4.203 4.340 0.039 0.000 0.209 299 L C 2.834 179.537 176.870 -0.280 0.000 1.083 299 L CA 1.757 56.415 54.840 -0.303 0.000 0.752 299 L CB -0.745 40.996 42.059 -0.531 0.000 0.899 299 L HN 0.392 nan 8.230 nan 0.000 0.433 300 T N 0.198 114.628 114.554 -0.206 0.000 2.708 300 T HA -0.164 4.209 4.350 0.039 0.000 0.266 300 T C 1.919 176.572 174.700 -0.079 0.000 1.037 300 T CA 1.206 63.222 62.100 -0.141 0.000 1.146 300 T CB -0.305 68.560 68.868 -0.005 0.000 0.865 300 T HN 0.203 nan 8.240 nan 0.000 0.435 301 L N 1.027 122.247 121.223 -0.004 0.000 2.187 301 L HA -0.098 4.265 4.340 0.039 0.000 0.213 301 L C 2.835 179.660 176.870 -0.076 0.000 1.100 301 L CA 0.884 55.751 54.840 0.045 0.000 0.765 301 L CB -0.658 41.413 42.059 0.021 0.000 0.904 301 L HN 0.288 nan 8.230 nan 0.000 0.437 302 S N -0.660 114.943 115.700 -0.163 0.000 2.383 302 S HA -0.175 4.319 4.470 0.039 0.000 0.227 302 S C 2.122 176.550 174.600 -0.287 0.000 1.026 302 S CA 1.256 59.328 58.200 -0.214 0.000 0.981 302 S CB -0.232 62.849 63.200 -0.198 0.000 0.818 302 S HN 0.537 nan 8.310 nan 0.000 0.472 303 C N 0.759 119.833 119.300 -0.377 0.000 2.419 303 C HA 0.054 4.538 4.460 0.039 0.000 0.283 303 C C 1.015 175.691 174.990 -0.524 0.000 1.373 303 C CA 0.260 58.962 59.018 -0.527 0.000 1.781 303 C CB -1.681 25.515 27.740 -0.907 0.000 1.886 303 C HN 0.606 nan 8.230 nan 0.000 0.520 304 F N 0.238 120.157 119.950 -0.052 0.000 2.893 304 F HA 0.514 5.064 4.527 0.039 0.000 0.340 304 F C 1.257 176.936 175.800 -0.202 0.000 1.300 304 F CA 0.268 58.339 58.000 0.119 0.000 1.227 304 F CB -0.271 38.821 39.000 0.154 0.000 1.044 304 F HN 0.270 nan 8.300 nan 0.000 0.512 305 G N -0.434 107.729 108.800 -1.062 0.000 3.178 305 G HA2 -0.261 3.723 3.960 0.039 0.000 0.200 305 G HA3 -0.261 3.723 3.960 0.039 0.000 0.200 305 G C 0.406 174.986 174.900 -0.534 0.000 1.831 305 G CA -0.374 44.113 45.100 -1.021 0.000 1.470 305 G HN 0.135 nan 8.290 nan 0.000 0.591 306 T N 3.611 118.013 114.554 -0.254 0.000 2.386 306 T HA 0.251 4.625 4.350 0.039 0.000 0.219 306 T C 0.319 174.933 174.700 -0.143 0.000 1.082 306 T CA 1.419 63.434 62.100 -0.141 0.000 1.319 306 T CB -0.172 68.646 68.868 -0.083 0.000 1.052 306 T HN 0.519 nan 8.240 nan 0.000 0.474 307 K N 2.874 123.221 120.400 -0.089 0.000 2.156 307 K HA 0.363 4.706 4.320 0.039 0.000 0.254 307 K C 1.283 177.870 176.600 -0.022 0.000 0.950 307 K CA -1.013 55.245 56.287 -0.050 0.000 0.849 307 K CB 1.501 33.995 32.500 -0.010 0.000 1.100 307 K HN 0.377 nan 8.250 nan 0.000 0.434 308 R N 1.262 121.756 120.500 -0.011 0.000 2.115 308 R HA -0.150 4.213 4.340 0.039 0.000 0.230 308 R C 1.632 177.938 176.300 0.010 0.000 1.111 308 R CA 1.601 57.703 56.100 0.003 0.000 0.976 308 R CB 0.016 30.322 30.300 0.010 0.000 0.870 308 R HN 0.727 nan 8.270 nan 0.000 0.445 309 E N 0.401 120.610 120.200 0.015 0.000 2.409 309 E HA 0.001 4.375 4.350 0.039 0.000 0.198 309 E C 0.568 177.172 176.600 0.006 0.000 1.024 309 E CA 0.552 56.960 56.400 0.014 0.000 0.861 309 E CB 0.074 29.787 29.700 0.022 0.000 0.788 309 E HN 0.257 nan 8.360 nan 0.000 0.521 310 G N 0.031 108.835 108.800 0.007 0.000 2.619 310 G HA2 -0.115 3.869 3.960 0.039 0.000 0.686 310 G HA3 -0.115 3.869 3.960 0.039 0.000 0.686 310 G C -1.395 173.522 174.900 0.028 0.000 1.256 310 G CA -0.447 44.655 45.100 0.004 0.000 0.826 310 G HN 0.273 nan 8.290 nan 0.000 0.619 311 N N 0.281 118.999 118.700 0.031 0.000 2.284 311 N HA 0.768 5.531 4.740 0.039 0.000 0.289 311 N C -0.613 174.958 175.510 0.102 0.000 1.179 311 N CA -0.902 52.189 53.050 0.067 0.000 0.774 311 N CB 1.812 40.307 38.487 0.014 0.000 1.548 311 N HN 0.921 nan 8.380 nan 0.000 0.473 312 H N -1.024 118.037 119.070 -0.014 0.000 2.930 312 H HA 0.463 5.043 4.556 0.039 0.000 0.371 312 H C -1.299 174.118 175.328 0.148 0.000 1.169 312 H CA -0.827 55.238 56.048 0.028 0.000 1.157 312 H CB 1.071 30.779 29.762 -0.090 0.000 1.789 312 H HN 0.329 nan 8.280 nan 0.000 0.547 313 K N 3.245 123.742 120.400 0.162 0.000 2.379 313 K HA 0.235 4.579 4.320 0.039 0.000 0.284 313 K C -2.330 174.230 176.600 -0.066 0.000 1.044 313 K CA -1.346 54.940 56.287 -0.001 0.000 0.974 313 K CB 0.456 32.988 32.500 0.053 0.000 0.962 313 K HN 0.406 nan 8.250 nan 0.000 0.474 314 P HA -0.076 nan 4.420 nan 0.000 0.270 314 P C -0.679 176.606 177.300 -0.025 0.000 1.227 314 P CA 0.262 63.306 63.100 -0.093 0.000 0.788 314 P CB 0.412 32.059 31.700 -0.089 0.000 0.926 315 E N -2.646 117.558 120.200 0.007 0.000 3.253 315 E HA -0.201 4.172 4.350 0.039 0.000 0.284 315 E C -0.578 176.008 176.600 -0.024 0.000 0.958 315 E CA 1.049 57.448 56.400 -0.002 0.000 0.917 315 E CB -1.762 27.927 29.700 -0.019 0.000 1.466 315 E HN 0.438 nan 8.360 nan 0.000 0.455 316 T N 0.747 115.284 114.554 -0.028 0.000 2.770 316 T HA 0.286 4.659 4.350 0.039 0.000 0.283 316 T C -0.624 174.006 174.700 -0.117 0.000 0.988 316 T CA -0.598 61.407 62.100 -0.159 0.000 0.957 316 T CB 1.229 69.877 68.868 -0.367 0.000 0.930 316 T HN 0.123 nan 8.240 nan 0.000 0.443 317 D N 1.973 122.313 120.400 -0.101 0.000 2.441 317 D HA 0.196 4.859 4.640 0.039 0.000 0.221 317 D C 0.212 176.499 176.300 -0.022 0.000 1.156 317 D CA -0.446 53.556 54.000 0.004 0.000 0.896 317 D CB 0.269 41.074 40.800 0.009 0.000 1.028 317 D HN 0.500 nan 8.370 nan 0.000 0.509 318 Y N 2.355 122.671 120.300 0.027 0.000 2.680 318 Y HA 0.092 4.666 4.550 0.039 0.000 0.303 318 Y C 0.566 176.470 175.900 0.006 0.000 1.166 318 Y CA 0.232 58.342 58.100 0.018 0.000 1.344 318 Y CB -0.191 38.279 38.460 0.018 0.000 1.002 318 Y HN 0.354 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.299 121.223 0.127 0.000 2.949 319 L HA 0.000 4.363 4.340 0.039 0.000 0.249 319 L CA 0.000 54.884 54.840 0.073 0.000 0.813 319 L CB 0.000 42.092 42.059 0.056 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502