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 1hdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICHTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 T N -1.217 113.321 114.554 -0.028 0.000 3.111 2 T HA 0.583 5.008 4.350 0.126 0.000 0.284 2 T C 0.403 175.070 174.700 -0.055 0.000 0.983 2 T CA 0.346 62.411 62.100 -0.058 0.000 0.900 2 T CB 0.142 68.942 68.868 -0.113 0.000 1.132 2 T HN 1.014 nan 8.240 nan 0.000 0.531 3 A N 1.280 124.080 122.820 -0.033 0.000 2.505 3 A HA 0.546 4.941 4.320 0.126 0.000 0.271 3 A C 1.679 179.246 177.584 -0.029 0.000 1.112 3 A CA 0.497 52.518 52.037 -0.028 0.000 0.781 3 A CB -1.119 17.872 19.000 -0.016 0.000 1.059 3 A HN 1.362 nan 8.150 nan 0.000 0.508 4 G N 2.042 110.822 108.800 -0.033 0.000 2.179 4 G HA2 -0.172 3.864 3.960 0.126 0.000 0.220 4 G HA3 -0.172 3.864 3.960 0.126 0.000 0.220 4 G C 0.163 175.044 174.900 -0.031 0.000 0.990 4 G CA 0.339 45.422 45.100 -0.030 0.000 0.646 4 G HN 0.740 nan 8.290 nan 0.000 0.517 5 K N 0.567 120.943 120.400 -0.040 0.000 2.270 5 K HA 0.588 4.984 4.320 0.126 0.000 0.255 5 K C 0.216 176.785 176.600 -0.052 0.000 0.936 5 K CA -0.837 55.426 56.287 -0.040 0.000 0.809 5 K CB 2.829 35.304 32.500 -0.041 0.000 1.131 5 K HN 0.008 nan 8.250 nan 0.000 0.427 6 V N 4.928 124.820 119.914 -0.037 0.000 2.493 6 V HA 0.012 4.207 4.120 0.126 0.000 0.292 6 V C 0.672 176.733 176.094 -0.054 0.000 1.016 6 V CA 0.339 62.619 62.300 -0.034 0.000 1.097 6 V CB -0.134 31.683 31.823 -0.010 0.000 0.947 6 V HN 0.578 nan 8.190 nan 0.000 0.479 7 I N 5.202 125.718 120.570 -0.091 0.000 2.612 7 I HA 0.400 4.645 4.170 0.126 0.000 0.295 7 I C 0.276 176.359 176.117 -0.056 0.000 1.011 7 I CA -0.399 60.815 61.300 -0.144 0.000 1.326 7 I CB 1.211 38.987 38.000 -0.373 0.000 1.427 7 I HN 0.530 nan 8.210 nan 0.000 0.537 8 K N 5.230 125.611 120.400 -0.032 0.000 2.376 8 K HA 0.617 5.013 4.320 0.126 0.000 0.257 8 K C -1.239 175.396 176.600 0.058 0.000 0.939 8 K CA -0.458 55.847 56.287 0.029 0.000 0.809 8 K CB 1.400 33.920 32.500 0.034 0.000 1.121 8 K HN 0.890 nan 8.250 nan 0.000 0.425 9 C N 0.648 120.012 119.300 0.107 0.000 3.340 9 C HA 0.635 5.171 4.460 0.126 0.000 0.333 9 C C -1.266 173.828 174.990 0.174 0.000 1.464 9 C CA -1.314 57.803 59.018 0.165 0.000 1.337 9 C CB 0.966 28.860 27.740 0.258 0.000 1.740 9 C HN 0.676 nan 8.230 nan 0.000 0.450 10 K N 0.604 121.139 120.400 0.225 0.000 2.144 10 K HA 0.839 5.234 4.320 0.126 0.000 0.270 10 K C -0.115 176.702 176.600 0.362 0.000 1.005 10 K CA 0.658 57.117 56.287 0.288 0.000 0.932 10 K CB 1.311 34.030 32.500 0.364 0.000 1.021 10 K HN 1.262 nan 8.250 nan 0.000 0.462 11 A N 0.737 123.786 122.820 0.381 0.000 2.612 11 A HA 0.751 5.146 4.320 0.126 0.000 0.293 11 A C -1.681 176.117 177.584 0.357 0.000 1.075 11 A CA -0.618 51.664 52.037 0.408 0.000 0.680 11 A CB 1.411 20.443 19.000 0.054 0.000 1.279 11 A HN 0.607 nan 8.150 nan 0.000 0.411 12 A N 0.887 123.916 122.820 0.348 0.000 2.249 12 A HA 0.636 5.031 4.320 0.126 0.000 0.314 12 A C -0.445 177.281 177.584 0.237 0.000 1.290 12 A CA -0.373 51.777 52.037 0.189 0.000 0.893 12 A CB 0.220 19.207 19.000 -0.021 0.000 1.165 12 A HN 1.338 nan 8.150 nan 0.000 0.530 13 V N 3.080 123.079 119.914 0.141 0.000 2.532 13 V HA 0.386 4.581 4.120 0.126 0.000 0.295 13 V C -0.218 175.781 176.094 -0.158 0.000 1.041 13 V CA -0.491 61.730 62.300 -0.131 0.000 0.926 13 V CB 1.495 33.039 31.823 -0.464 0.000 0.992 13 V HN 0.784 nan 8.190 nan 0.000 0.457 14 L N 3.778 124.833 121.223 -0.280 0.000 2.301 14 L HA 0.431 4.846 4.340 0.126 0.000 0.278 14 L C 0.024 176.703 176.870 -0.318 0.000 1.022 14 L CA 0.176 54.783 54.840 -0.388 0.000 0.854 14 L CB 0.817 42.603 42.059 -0.456 0.000 1.226 14 L HN 0.733 nan 8.230 nan 0.000 0.429 15 W N 3.131 124.367 121.300 -0.107 0.000 2.678 15 W HA 0.087 4.768 4.660 0.036 0.000 0.256 15 W C 0.394 176.880 176.519 -0.056 0.000 1.280 15 W CA 0.194 57.507 57.345 -0.054 0.000 1.345 15 W CB 0.247 29.679 29.460 -0.046 0.000 1.118 15 W HN 0.574 nan 8.180 nan 0.000 0.629 16 E N -2.734 117.508 120.200 0.069 0.000 2.401 16 E HA 0.246 4.672 4.350 0.126 0.000 0.283 16 E C -0.988 175.576 176.600 -0.060 0.000 1.053 16 E CA -0.968 55.442 56.400 0.018 0.000 0.842 16 E CB 1.203 30.931 29.700 0.046 0.000 1.222 16 E HN -0.316 nan 8.360 nan 0.000 0.429 17 V N 2.900 122.781 119.914 -0.056 0.000 3.061 17 V HA -0.100 4.095 4.120 0.126 0.000 0.306 17 V C 1.019 177.068 176.094 -0.075 0.000 1.118 17 V CA 1.314 63.570 62.300 -0.072 0.000 1.231 17 V CB 0.083 31.885 31.823 -0.035 0.000 0.956 17 V HN 0.894 nan 8.190 nan 0.000 0.499 18 K N 0.634 120.982 120.400 -0.087 0.000 3.193 18 K HA -0.215 4.181 4.320 0.126 0.000 0.294 18 K C 0.034 176.575 176.600 -0.100 0.000 1.185 18 K CA 1.179 57.417 56.287 -0.081 0.000 0.866 18 K CB -0.770 31.700 32.500 -0.050 0.000 1.227 18 K HN 0.668 nan 8.250 nan 0.000 0.467 19 K N 0.009 120.324 120.400 -0.142 0.000 2.395 19 K HA 0.424 4.820 4.320 0.126 0.000 0.247 19 K C -2.630 173.833 176.600 -0.228 0.000 0.973 19 K CA -2.154 54.050 56.287 -0.138 0.000 0.828 19 K CB 1.793 34.235 32.500 -0.096 0.000 1.272 19 K HN -0.254 nan 8.250 nan 0.000 0.439 20 P HA 0.027 nan 4.420 nan 0.000 0.271 20 P C -0.781 176.353 177.300 -0.276 0.000 1.233 20 P CA -0.083 62.909 63.100 -0.179 0.000 0.789 20 P CB 0.317 31.981 31.700 -0.060 0.000 0.951 21 F N 0.053 119.935 119.950 -0.113 0.000 2.443 21 F HA 0.228 4.825 4.527 0.116 0.000 0.353 21 F C 1.311 177.082 175.800 -0.048 0.000 1.101 21 F CA 0.580 58.517 58.000 -0.104 0.000 1.226 21 F CB 0.514 39.403 39.000 -0.185 0.000 1.140 21 F HN 0.068 nan 8.300 nan 0.000 0.557 22 S N 4.035 119.854 115.700 0.199 0.000 2.433 22 S HA 0.537 5.082 4.470 0.126 0.000 0.310 22 S C -0.593 174.095 174.600 0.146 0.000 1.097 22 S CA -0.729 57.576 58.200 0.175 0.000 1.103 22 S CB 0.089 63.476 63.200 0.311 0.000 0.992 22 S HN 0.374 nan 8.310 nan 0.000 0.469 23 I N 5.762 126.360 120.570 0.046 0.000 2.347 23 I HA 0.280 4.525 4.170 0.126 0.000 0.294 23 I C 0.662 176.828 176.117 0.083 0.000 1.090 23 I CA 0.383 61.680 61.300 -0.005 0.000 1.314 23 I CB 0.315 38.237 38.000 -0.130 0.000 1.423 23 I HN 0.586 nan 8.210 nan 0.000 0.503 24 E N 4.492 124.776 120.200 0.140 0.000 2.243 24 E HA 0.359 4.785 4.350 0.126 0.000 0.260 24 E C -0.815 175.873 176.600 0.147 0.000 0.985 24 E CA -0.727 55.771 56.400 0.164 0.000 0.858 24 E CB 1.390 31.229 29.700 0.231 0.000 1.210 24 E HN 0.316 nan 8.360 nan 0.000 0.411 25 D N 1.283 121.764 120.400 0.135 0.000 2.280 25 D HA 0.315 5.030 4.640 0.126 0.000 0.236 25 D C -0.462 175.910 176.300 0.120 0.000 1.082 25 D CA -0.227 53.845 54.000 0.120 0.000 0.834 25 D CB 1.500 42.358 40.800 0.097 0.000 1.100 25 D HN 0.181 nan 8.370 nan 0.000 0.486 26 V N 0.315 120.296 119.914 0.112 0.000 3.126 26 V HA 0.693 4.888 4.120 0.126 0.000 0.314 26 V C -0.553 175.608 176.094 0.113 0.000 1.138 26 V CA -0.945 61.421 62.300 0.110 0.000 1.034 26 V CB 2.304 34.168 31.823 0.068 0.000 1.075 26 V HN 0.170 nan 8.190 nan 0.000 0.442 27 E N 0.856 121.132 120.200 0.127 0.000 2.171 27 E HA 0.690 5.116 4.350 0.126 0.000 0.271 27 E C -1.098 175.602 176.600 0.166 0.000 0.916 27 E CA -0.453 56.012 56.400 0.108 0.000 0.774 27 E CB 2.002 31.750 29.700 0.081 0.000 1.128 27 E HN 0.670 nan 8.360 nan 0.000 0.403 28 V N 2.725 122.723 119.914 0.140 0.000 2.326 28 V HA 0.581 4.777 4.120 0.126 0.000 0.281 28 V C 0.253 176.371 176.094 0.040 0.000 1.015 28 V CA -1.033 61.368 62.300 0.167 0.000 0.823 28 V CB 1.145 33.092 31.823 0.206 0.000 1.009 28 V HN 0.842 nan 8.190 nan 0.000 0.436 29 A N 7.426 130.251 122.820 0.010 0.000 2.448 29 A HA 0.554 4.949 4.320 0.126 0.000 0.239 29 A C -2.257 175.311 177.584 -0.026 0.000 1.080 29 A CA -0.843 51.186 52.037 -0.014 0.000 0.779 29 A CB -0.271 18.716 19.000 -0.022 0.000 1.026 29 A HN 0.652 nan 8.150 nan 0.000 0.499 30 P HA 0.127 nan 4.420 nan 0.000 0.268 30 P C -2.360 174.923 177.300 -0.028 0.000 1.208 30 P CA -0.586 62.496 63.100 -0.030 0.000 0.777 30 P CB -0.056 31.625 31.700 -0.031 0.000 0.875 31 P HA 0.065 nan 4.420 nan 0.000 0.268 31 P C -0.377 176.904 177.300 -0.032 0.000 1.205 31 P CA 0.337 63.425 63.100 -0.021 0.000 0.771 31 P CB 0.988 32.681 31.700 -0.011 0.000 0.858 32 K N 1.368 121.750 120.400 -0.030 0.000 2.646 32 K HA 0.549 4.945 4.320 0.126 0.000 0.270 32 K C 0.496 177.057 176.600 -0.065 0.000 1.026 32 K CA -0.813 55.451 56.287 -0.038 0.000 1.043 32 K CB 0.262 32.749 32.500 -0.022 0.000 1.383 32 K HN 0.484 nan 8.250 nan 0.000 0.513 33 A N 0.412 123.173 122.820 -0.098 0.000 2.498 33 A HA 0.112 4.508 4.320 0.126 0.000 0.239 33 A C -0.663 176.836 177.584 -0.142 0.000 1.068 33 A CA 0.177 52.053 52.037 -0.268 0.000 0.766 33 A CB -0.782 18.006 19.000 -0.354 0.000 1.003 33 A HN 0.738 nan 8.150 nan 0.000 0.497 34 Y N -1.243 119.049 120.300 -0.014 0.000 4.177 34 Y HA -0.217 4.408 4.550 0.125 0.000 0.227 34 Y C 0.364 176.255 175.900 -0.014 0.000 1.154 34 Y CA 1.396 59.487 58.100 -0.014 0.000 1.887 34 Y CB -2.328 36.122 38.460 -0.017 0.000 1.594 34 Y HN 0.804 nan 8.280 nan 0.000 0.668 35 E N -0.685 119.543 120.200 0.047 0.000 2.244 35 E HA 0.767 5.193 4.350 0.126 0.000 0.266 35 E C -0.787 175.826 176.600 0.022 0.000 0.914 35 E CA -1.222 55.200 56.400 0.037 0.000 0.794 35 E CB 2.708 32.418 29.700 0.017 0.000 1.210 35 E HN -0.053 nan 8.360 nan 0.000 0.414 36 V N 2.032 121.965 119.914 0.031 0.000 2.540 36 V HA 0.394 4.590 4.120 0.126 0.000 0.302 36 V C -0.384 175.736 176.094 0.043 0.000 1.035 36 V CA -0.734 61.584 62.300 0.031 0.000 0.873 36 V CB 1.682 33.525 31.823 0.034 0.000 0.992 36 V HN 0.533 nan 8.190 nan 0.000 0.428 37 R N 4.050 124.579 120.500 0.049 0.000 2.265 37 R HA 0.713 5.128 4.340 0.126 0.000 0.319 37 R C -1.101 175.259 176.300 0.101 0.000 1.006 37 R CA -0.253 55.898 56.100 0.085 0.000 0.880 37 R CB 0.858 31.205 30.300 0.080 0.000 1.077 37 R HN 0.700 nan 8.270 nan 0.000 0.454 38 I N 3.204 123.835 120.570 0.102 0.000 2.530 38 I HA 0.325 4.571 4.170 0.126 0.000 0.297 38 I C -0.258 175.832 176.117 -0.045 0.000 1.011 38 I CA -1.070 60.246 61.300 0.027 0.000 1.107 38 I CB 1.928 39.924 38.000 -0.006 0.000 1.285 38 I HN 0.305 nan 8.210 nan 0.000 0.436 39 K N 5.740 126.023 120.400 -0.196 0.000 2.234 39 K HA 0.448 4.843 4.320 0.126 0.000 0.277 39 K C -0.937 175.368 176.600 -0.491 0.000 1.038 39 K CA -0.773 55.172 56.287 -0.571 0.000 0.888 39 K CB 1.261 33.515 32.500 -0.410 0.000 1.091 39 K HN 0.429 nan 8.250 nan 0.000 0.467 40 M N 3.826 123.013 119.600 -0.688 0.000 2.180 40 M HA 0.116 4.671 4.480 0.126 0.000 0.358 40 M C 0.713 176.671 176.300 -0.569 0.000 1.233 40 M CA 0.049 54.916 55.300 -0.721 0.000 1.114 40 M CB 1.416 33.224 32.600 -1.319 0.000 1.594 40 M HN 0.394 nan 8.290 nan 0.000 0.467 41 V N 2.057 121.819 119.914 -0.253 0.000 3.048 41 V HA 0.568 4.763 4.120 0.126 0.000 0.241 41 V C 0.223 176.395 176.094 0.131 0.000 1.129 41 V CA 0.780 63.052 62.300 -0.047 0.000 1.128 41 V CB 0.336 32.132 31.823 -0.045 0.000 0.849 41 V HN 0.884 nan 8.190 nan 0.000 0.475 42 A N -0.650 122.242 122.820 0.119 0.000 2.589 42 A HA 0.760 5.155 4.320 0.126 0.000 0.296 42 A C -1.783 175.909 177.584 0.181 0.000 1.062 42 A CA -0.297 51.856 52.037 0.193 0.000 0.686 42 A CB 2.209 21.260 19.000 0.085 0.000 1.282 42 A HN 0.121 nan 8.150 nan 0.000 0.404 43 V N 0.592 120.642 119.914 0.226 0.000 2.971 43 V HA 0.870 5.065 4.120 0.126 0.000 0.309 43 V C 0.263 176.440 176.094 0.139 0.000 1.130 43 V CA 0.404 62.837 62.300 0.220 0.000 0.964 43 V CB 2.275 34.351 31.823 0.422 0.000 1.029 43 V HN 1.784 nan 8.190 nan 0.000 0.427 44 G N 4.245 113.107 108.800 0.103 0.000 2.417 44 G HA2 0.651 4.687 3.960 0.126 0.000 0.334 44 G HA3 0.651 4.687 3.960 0.126 0.000 0.334 44 G C -0.856 174.071 174.900 0.044 0.000 1.150 44 G CA -0.761 44.359 45.100 0.034 0.000 0.923 44 G HN 0.753 nan 8.290 nan 0.000 0.485 45 I N 1.429 121.959 120.570 -0.067 0.000 2.287 45 I HA 0.160 4.405 4.170 0.126 0.000 0.290 45 I C 0.526 176.557 176.117 -0.144 0.000 1.069 45 I CA -0.429 60.784 61.300 -0.146 0.000 1.237 45 I CB 0.732 38.411 38.000 -0.535 0.000 1.418 45 I HN 0.319 nan 8.210 nan 0.000 0.481 46 C N 5.577 124.838 119.300 -0.065 0.000 2.539 46 C HA 0.139 4.675 4.460 0.126 0.000 0.392 46 C C 1.998 177.015 174.990 0.045 0.000 1.269 46 C CA -0.117 58.893 59.018 -0.014 0.000 2.250 46 C CB 0.226 27.957 27.740 -0.014 0.000 2.584 46 C HN 0.894 nan 8.230 nan 0.000 0.589 47 H N 1.264 120.292 119.070 -0.070 0.000 2.489 47 H HA -0.078 4.554 4.556 0.126 0.000 0.293 47 H C 1.874 177.050 175.328 -0.254 0.000 1.066 47 H CA 2.269 58.225 56.048 -0.155 0.000 1.305 47 H CB 0.399 30.054 29.762 -0.179 0.000 1.386 47 H HN 0.860 nan 8.280 nan 0.000 0.551 48 T N 0.046 114.641 114.554 0.067 0.000 2.803 48 T HA -0.163 4.263 4.350 0.126 0.000 0.269 48 T C 1.365 176.206 174.700 0.236 0.000 1.052 48 T CA 1.325 63.511 62.100 0.144 0.000 1.136 48 T CB -0.130 68.823 68.868 0.141 0.000 0.864 48 T HN 0.470 nan 8.240 nan 0.000 0.467 49 D N 1.104 121.678 120.400 0.290 0.000 2.144 49 D HA -0.104 4.611 4.640 0.126 0.000 0.199 49 D C 2.020 178.490 176.300 0.283 0.000 0.984 49 D CA 0.911 55.066 54.000 0.257 0.000 0.834 49 D CB -0.296 40.780 40.800 0.460 0.000 0.955 49 D HN 0.312 nan 8.370 nan 0.000 0.465 50 D N -0.205 120.391 120.400 0.326 0.000 2.183 50 D HA -0.131 4.584 4.640 0.126 0.000 0.203 50 D C 1.772 178.220 176.300 0.247 0.000 0.969 50 D CA 0.643 54.823 54.000 0.299 0.000 0.842 50 D CB 0.140 40.996 40.800 0.093 0.000 0.957 50 D HN 0.231 nan 8.370 nan 0.000 0.484 51 H N -0.036 119.176 119.070 0.236 0.000 2.387 51 H HA -0.071 4.560 4.556 0.125 0.000 0.299 51 H C 2.292 177.681 175.328 0.102 0.000 1.099 51 H CA 0.618 56.777 56.048 0.185 0.000 1.315 51 H CB -0.294 29.581 29.762 0.189 0.000 1.380 51 H HN 0.091 nan 8.280 nan 0.000 0.513 52 V N 0.016 120.033 119.914 0.172 0.000 2.453 52 V HA -0.146 4.050 4.120 0.126 0.000 0.247 52 V C 2.691 178.789 176.094 0.006 0.000 1.048 52 V CA 0.963 63.290 62.300 0.046 0.000 1.049 52 V CB -0.588 31.171 31.823 -0.107 0.000 0.672 52 V HN 0.177 nan 8.190 nan 0.000 0.457 53 V N 1.312 121.231 119.914 0.008 0.000 2.343 53 V HA -0.225 3.970 4.120 0.126 0.000 0.247 53 V C 2.675 178.762 176.094 -0.012 0.000 1.051 53 V CA 2.396 64.660 62.300 -0.059 0.000 1.036 53 V CB -0.772 31.010 31.823 -0.069 0.000 0.654 53 V HN 0.760 nan 8.190 nan 0.000 0.451 54 S N -0.359 115.380 115.700 0.066 0.000 2.436 54 S HA 0.177 4.722 4.470 0.126 0.000 0.228 54 S C 1.692 176.317 174.600 0.042 0.000 1.014 54 S CA 1.054 59.289 58.200 0.058 0.000 0.950 54 S CB 0.471 63.741 63.200 0.116 0.000 0.784 54 S HN 1.135 nan 8.310 nan 0.000 0.504 55 G N 1.265 110.094 108.800 0.048 0.000 2.205 55 G HA2 -0.227 3.808 3.960 0.126 0.000 0.180 55 G HA3 -0.227 3.808 3.960 0.126 0.000 0.180 55 G C 0.559 175.479 174.900 0.033 0.000 1.004 55 G CA 0.138 45.256 45.100 0.030 0.000 0.670 55 G HN 0.537 nan 8.290 nan 0.000 0.496 56 N N -0.612 118.117 118.700 0.049 0.000 2.331 56 N HA 0.182 4.998 4.740 0.126 0.000 0.180 56 N C 0.656 176.158 175.510 -0.014 0.000 1.019 56 N CA 0.753 53.800 53.050 -0.005 0.000 0.881 56 N CB 0.358 38.796 38.487 -0.082 0.000 0.972 56 N HN 0.443 nan 8.380 nan 0.000 0.435 57 L N 1.117 122.371 121.223 0.051 0.000 2.341 57 L HA 0.424 4.839 4.340 0.126 0.000 0.278 57 L C -0.993 175.920 176.870 0.072 0.000 1.005 57 L CA -0.659 54.221 54.840 0.067 0.000 0.818 57 L CB 1.682 43.830 42.059 0.149 0.000 1.259 57 L HN -0.277 nan 8.230 nan 0.000 0.418 58 V N 4.014 123.960 119.914 0.054 0.000 2.481 58 V HA 0.729 4.924 4.120 0.126 0.000 0.286 58 V C 0.132 176.262 176.094 0.061 0.000 1.042 58 V CA -0.221 62.106 62.300 0.045 0.000 0.928 58 V CB 1.515 33.352 31.823 0.023 0.000 0.986 58 V HN 0.885 nan 8.190 nan 0.000 0.462 59 T N 4.991 119.578 114.554 0.054 0.000 2.840 59 T HA 0.486 4.911 4.350 0.126 0.000 0.317 59 T C -3.036 171.660 174.700 -0.006 0.000 1.401 59 T CA -0.931 61.202 62.100 0.054 0.000 1.028 59 T CB 2.211 71.186 68.868 0.178 0.000 1.317 59 T HN 0.567 nan 8.240 nan 0.000 0.495 60 P HA 0.392 nan 4.420 nan 0.000 0.276 60 P C -0.813 176.470 177.300 -0.029 0.000 1.235 60 P CA -0.336 62.662 63.100 -0.170 0.000 0.772 60 P CB 0.564 31.950 31.700 -0.524 0.000 0.871 61 L N 4.802 126.079 121.223 0.089 0.000 2.352 61 L HA 0.506 4.921 4.340 0.126 0.000 0.269 61 L C -1.739 175.264 176.870 0.222 0.000 1.034 61 L CA -2.347 52.567 54.840 0.123 0.000 0.806 61 L CB 1.247 43.339 42.059 0.055 0.000 1.244 61 L HN 0.279 nan 8.230 nan 0.000 0.447 62 P HA 0.216 nan 4.420 nan 0.000 0.274 62 P C -1.058 176.204 177.300 -0.063 0.000 1.237 62 P CA -0.172 62.850 63.100 -0.130 0.000 0.793 62 P CB 2.243 33.637 31.700 -0.511 0.000 0.977 63 V N 2.096 121.940 119.914 -0.117 0.000 3.147 63 V HA 0.460 4.655 4.120 0.126 0.000 0.306 63 V C -1.069 174.993 176.094 -0.053 0.000 1.209 63 V CA -1.102 61.203 62.300 0.007 0.000 1.023 63 V CB 2.283 34.155 31.823 0.082 0.000 1.059 63 V HN 0.338 nan 8.190 nan 0.000 0.435 64 I N 5.921 126.482 120.570 -0.015 0.000 2.328 64 I HA 0.370 4.615 4.170 0.126 0.000 0.287 64 I C 0.143 176.277 176.117 0.028 0.000 1.012 64 I CA -0.260 61.020 61.300 -0.033 0.000 1.195 64 I CB 1.305 39.139 38.000 -0.278 0.000 1.350 64 I HN 0.473 nan 8.210 nan 0.000 0.464 65 L N 5.087 126.287 121.223 -0.038 0.000 2.682 65 L HA 0.734 5.150 4.340 0.126 0.000 0.209 65 L C 0.704 177.191 176.870 -0.638 0.000 1.195 65 L CA -0.565 54.077 54.840 -0.330 0.000 0.869 65 L CB 0.242 42.023 42.059 -0.464 0.000 1.599 65 L HN 0.772 nan 8.230 nan 0.000 0.518 66 G N -0.361 107.923 108.800 -0.859 0.000 3.067 66 G HA2 -0.019 4.016 3.960 0.126 0.000 0.686 66 G HA3 -0.019 4.016 3.960 0.126 0.000 0.686 66 G C -0.448 174.446 174.900 -0.010 0.000 1.119 66 G CA -0.088 44.398 45.100 -1.023 0.000 0.790 66 G HN 1.080 nan 8.290 nan 0.000 0.605 67 H N -0.153 118.881 119.070 -0.060 0.000 3.840 67 H HA 0.214 4.844 4.556 0.124 0.000 0.253 67 H C 0.422 175.810 175.328 0.100 0.000 1.059 67 H CA 0.479 56.556 56.048 0.049 0.000 1.141 67 H CB 0.450 30.227 29.762 0.025 0.000 1.385 67 H HN 0.652 nan 8.280 nan 0.000 0.744 68 E N 1.926 121.954 120.200 -0.286 0.000 2.052 68 E HA 0.565 4.990 4.350 0.126 0.000 0.283 68 E C -0.795 175.815 176.600 0.016 0.000 1.071 68 E CA -0.187 56.158 56.400 -0.092 0.000 0.851 68 E CB 0.321 29.921 29.700 -0.166 0.000 1.066 68 E HN 0.514 nan 8.360 nan 0.000 0.396 69 A N 3.103 125.955 122.820 0.054 0.000 2.586 69 A HA 0.827 5.222 4.320 0.126 0.000 0.290 69 A C -1.691 175.905 177.584 0.020 0.000 1.086 69 A CA -0.196 51.870 52.037 0.048 0.000 0.665 69 A CB 1.526 20.559 19.000 0.055 0.000 1.279 69 A HN 0.658 nan 8.150 nan 0.000 0.423 70 A N -0.655 122.161 122.820 -0.007 0.000 2.547 70 A HA 0.950 5.346 4.320 0.126 0.000 0.297 70 A C -0.107 177.438 177.584 -0.066 0.000 1.056 70 A CA 0.214 52.232 52.037 -0.032 0.000 0.688 70 A CB 1.324 20.300 19.000 -0.039 0.000 1.282 70 A HN 2.584 nan 8.150 nan 0.000 0.400 71 G N -0.192 108.562 108.800 -0.077 0.000 2.731 71 G HA2 0.713 4.748 3.960 0.126 0.000 0.309 71 G HA3 0.713 4.748 3.960 0.126 0.000 0.309 71 G C -1.243 173.607 174.900 -0.084 0.000 1.273 71 G CA 0.053 45.084 45.100 -0.114 0.000 0.798 71 G HN 1.637 nan 8.290 nan 0.000 0.509 72 I N -1.680 118.834 120.570 -0.093 0.000 2.569 72 I HA 0.708 4.953 4.170 0.126 0.000 0.296 72 I C -0.252 175.843 176.117 -0.036 0.000 1.028 72 I CA -1.376 59.892 61.300 -0.054 0.000 1.082 72 I CB 2.232 40.206 38.000 -0.044 0.000 1.264 72 I HN 0.227 nan 8.210 nan 0.000 0.429 73 V N 5.100 125.009 119.914 -0.009 0.000 2.450 73 V HA -0.003 4.192 4.120 0.126 0.000 0.281 73 V C 1.392 177.507 176.094 0.036 0.000 1.019 73 V CA 0.309 62.617 62.300 0.014 0.000 1.062 73 V CB 0.394 32.225 31.823 0.013 0.000 0.979 73 V HN 0.970 nan 8.190 nan 0.000 0.477 74 E N 3.807 124.053 120.200 0.076 0.000 2.030 74 E HA -0.022 4.403 4.350 0.126 0.000 0.189 74 E C 0.846 177.482 176.600 0.060 0.000 0.974 74 E CA 1.256 57.722 56.400 0.110 0.000 0.807 74 E CB 0.593 30.438 29.700 0.242 0.000 0.771 74 E HN 0.818 nan 8.360 nan 0.000 0.451 75 S N -0.679 115.049 115.700 0.047 0.000 2.671 75 S HA 0.614 5.159 4.470 0.126 0.000 0.277 75 S C -0.381 174.227 174.600 0.013 0.000 1.165 75 S CA -0.418 57.794 58.200 0.019 0.000 0.822 75 S CB 1.749 64.952 63.200 0.004 0.000 1.150 75 S HN 0.148 nan 8.310 nan 0.000 0.479 76 V N -1.577 118.336 119.914 -0.002 0.000 3.001 76 V HA 1.000 5.195 4.120 0.126 0.000 0.314 76 V C 0.542 176.617 176.094 -0.032 0.000 1.099 76 V CA -0.319 61.976 62.300 -0.009 0.000 0.989 76 V CB 1.026 32.844 31.823 -0.009 0.000 1.040 76 V HN 1.330 nan 8.190 nan 0.000 0.434 77 G N 0.919 109.690 108.800 -0.048 0.000 2.557 77 G HA2 0.569 4.604 3.960 0.126 0.000 0.292 77 G HA3 0.569 4.604 3.960 0.126 0.000 0.292 77 G C -0.535 174.280 174.900 -0.141 0.000 1.237 77 G CA -0.677 44.371 45.100 -0.087 0.000 0.978 77 G HN 0.908 nan 8.290 nan 0.000 0.498 78 E N -0.860 119.223 120.200 -0.195 0.000 2.373 78 E HA 0.421 4.847 4.350 0.126 0.000 0.267 78 E C 1.072 177.415 176.600 -0.429 0.000 1.032 78 E CA 0.812 57.071 56.400 -0.235 0.000 0.889 78 E CB 0.870 30.441 29.700 -0.214 0.000 0.984 78 E HN 1.027 nan 8.360 nan 0.000 0.425 79 G N 1.232 109.849 108.800 -0.305 0.000 2.268 79 G HA2 -0.300 3.736 3.960 0.126 0.000 0.240 79 G HA3 -0.300 3.736 3.960 0.126 0.000 0.240 79 G C 0.262 175.137 174.900 -0.042 0.000 1.010 79 G CA -0.040 44.885 45.100 -0.292 0.000 0.618 79 G HN 0.473 nan 8.290 nan 0.000 0.516 80 V N 2.524 122.401 119.914 -0.062 0.000 2.434 80 V HA 0.318 4.513 4.120 0.126 0.000 0.281 80 V C 1.572 177.687 176.094 0.035 0.000 1.005 80 V CA 1.587 63.910 62.300 0.039 0.000 1.089 80 V CB 0.808 32.635 31.823 0.006 0.000 0.978 80 V HN 0.426 nan 8.190 nan 0.000 0.474 81 T N 2.589 117.180 114.554 0.061 0.000 3.046 81 T HA -0.064 4.361 4.350 0.126 0.000 0.242 81 T C 1.961 176.679 174.700 0.030 0.000 1.018 81 T CA 1.109 63.234 62.100 0.041 0.000 1.131 81 T CB 0.019 68.918 68.868 0.052 0.000 0.904 81 T HN 0.876 nan 8.240 nan 0.000 0.459 82 T N 1.280 115.854 114.554 0.034 0.000 3.051 82 T HA 0.086 4.511 4.350 0.126 0.000 0.269 82 T C 0.651 175.361 174.700 0.017 0.000 1.127 82 T CA 0.414 62.528 62.100 0.023 0.000 1.107 82 T CB -0.766 68.116 68.868 0.023 0.000 0.898 82 T HN 0.336 nan 8.240 nan 0.000 0.517 83 V N -3.005 116.919 119.914 0.018 0.000 2.971 83 V HA 0.768 4.963 4.120 0.126 0.000 0.309 83 V C -1.254 174.846 176.094 0.009 0.000 1.130 83 V CA -1.594 60.714 62.300 0.012 0.000 0.964 83 V CB 2.469 34.300 31.823 0.014 0.000 1.029 83 V HN -0.077 nan 8.190 nan 0.000 0.427 84 K N 1.741 122.145 120.400 0.006 0.000 2.221 84 K HA 0.683 5.078 4.320 0.126 0.000 0.243 84 K C -2.890 173.713 176.600 0.005 0.000 0.968 84 K CA -2.181 54.109 56.287 0.004 0.000 0.846 84 K CB 2.038 34.540 32.500 0.003 0.000 1.141 84 K HN 0.467 nan 8.250 nan 0.000 0.434 85 P HA -0.025 nan 4.420 nan 0.000 0.269 85 P C 0.683 177.988 177.300 0.008 0.000 1.211 85 P CA 0.899 64.005 63.100 0.010 0.000 0.781 85 P CB 0.321 32.028 31.700 0.011 0.000 0.877 86 G N -0.134 108.672 108.800 0.009 0.000 2.212 86 G HA2 -0.211 3.824 3.960 0.126 0.000 0.266 86 G HA3 -0.211 3.824 3.960 0.126 0.000 0.266 86 G C 0.048 174.947 174.900 -0.001 0.000 0.978 86 G CA -0.042 45.061 45.100 0.004 0.000 0.632 86 G HN 0.533 nan 8.290 nan 0.000 0.537 87 D N 1.147 121.547 120.400 -0.001 0.000 2.345 87 D HA 0.369 5.085 4.640 0.126 0.000 0.247 87 D C 0.728 177.022 176.300 -0.010 0.000 1.108 87 D CA 0.152 54.149 54.000 -0.004 0.000 0.894 87 D CB 0.684 41.483 40.800 -0.001 0.000 1.203 87 D HN 0.309 nan 8.370 nan 0.000 0.430 88 K N 0.897 121.289 120.400 -0.014 0.000 2.276 88 K HA 0.376 4.771 4.320 0.126 0.000 0.283 88 K C -0.170 176.418 176.600 -0.020 0.000 1.044 88 K CA -0.585 55.689 56.287 -0.022 0.000 0.944 88 K CB 1.264 33.750 32.500 -0.024 0.000 1.012 88 K HN 0.248 nan 8.250 nan 0.000 0.472 89 V N 0.290 120.191 119.914 -0.023 0.000 3.049 89 V HA 0.593 4.788 4.120 0.126 0.000 0.309 89 V C -0.718 175.368 176.094 -0.013 0.000 1.148 89 V CA -1.084 61.208 62.300 -0.014 0.000 0.990 89 V CB 1.795 33.616 31.823 -0.005 0.000 1.039 89 V HN 0.625 nan 8.190 nan 0.000 0.430 90 I N 4.364 124.934 120.570 -0.001 0.000 2.382 90 I HA 0.484 4.730 4.170 0.126 0.000 0.286 90 I C -2.493 173.650 176.117 0.043 0.000 1.002 90 I CA -2.027 59.282 61.300 0.016 0.000 1.135 90 I CB 2.803 40.812 38.000 0.015 0.000 1.288 90 I HN 0.524 nan 8.210 nan 0.000 0.448 91 P HA 0.262 nan 4.420 nan 0.000 0.280 91 P C -1.089 176.288 177.300 0.128 0.000 1.244 91 P CA -0.301 62.847 63.100 0.080 0.000 0.784 91 P CB 1.108 32.853 31.700 0.074 0.000 0.913 92 L N 4.591 125.887 121.223 0.122 0.000 2.272 92 L HA 0.341 4.757 4.340 0.126 0.000 0.289 92 L C 1.705 178.610 176.870 0.059 0.000 1.032 92 L CA -0.848 54.077 54.840 0.141 0.000 0.810 92 L CB 0.449 42.591 42.059 0.138 0.000 1.205 92 L HN 0.352 nan 8.230 nan 0.000 0.422 93 F N 0.471 120.383 119.950 -0.063 0.000 2.641 93 F HA 0.065 4.667 4.527 0.125 0.000 0.298 93 F C 0.371 176.058 175.800 -0.189 0.000 1.146 93 F CA 0.019 57.914 58.000 -0.175 0.000 1.464 93 F CB -0.335 38.521 39.000 -0.240 0.000 1.101 93 F HN 0.333 nan 8.300 nan 0.000 0.585 94 T N 3.576 117.835 114.554 -0.493 0.000 3.011 94 T HA 0.315 4.741 4.350 0.126 0.000 0.303 94 T C -2.671 171.964 174.700 -0.110 0.000 0.997 94 T CA -1.259 60.669 62.100 -0.287 0.000 1.007 94 T CB 2.513 71.187 68.868 -0.322 0.000 1.017 94 T HN -0.173 nan 8.240 nan 0.000 0.443 95 P HA 0.176 nan 4.420 nan 0.000 0.282 95 P C -0.776 176.509 177.300 -0.025 0.000 1.286 95 P CA -0.395 62.682 63.100 -0.037 0.000 0.777 95 P CB 0.953 32.621 31.700 -0.052 0.000 1.184 96 Q N -0.286 119.501 119.800 -0.021 0.000 3.429 96 Q HA 0.204 4.619 4.340 0.126 0.000 0.237 96 Q C 0.824 176.807 176.000 -0.028 0.000 0.932 96 Q CA -0.369 55.424 55.803 -0.018 0.000 0.731 96 Q CB -0.148 28.587 28.738 -0.004 0.000 1.383 96 Q HN 0.595 nan 8.270 nan 0.000 0.446 97 C N -0.101 119.174 119.300 -0.043 0.000 2.422 97 C HA 0.209 4.745 4.460 0.126 0.000 0.286 97 C C 1.775 176.737 174.990 -0.046 0.000 1.412 97 C CA 0.880 59.867 59.018 -0.051 0.000 1.786 97 C CB -1.249 26.452 27.740 -0.065 0.000 1.835 97 C HN 1.010 nan 8.230 nan 0.000 0.533 98 G N 1.581 110.361 108.800 -0.034 0.000 2.412 98 G HA2 -0.423 3.613 3.960 0.126 0.000 0.252 98 G HA3 -0.423 3.613 3.960 0.126 0.000 0.252 98 G C 0.817 175.698 174.900 -0.031 0.000 1.038 98 G CA 1.172 46.255 45.100 -0.027 0.000 0.628 98 G HN 0.839 nan 8.290 nan 0.000 0.531 99 K N 0.436 120.811 120.400 -0.040 0.000 2.358 99 K HA 0.478 4.873 4.320 0.126 0.000 0.197 99 K C 1.163 177.741 176.600 -0.037 0.000 1.025 99 K CA 0.427 56.691 56.287 -0.039 0.000 1.104 99 K CB -0.835 31.635 32.500 -0.049 0.000 0.855 99 K HN 1.061 nan 8.250 nan 0.000 0.531 100 C N -0.864 118.413 119.300 -0.038 0.000 2.345 100 C HA 0.521 5.056 4.460 0.126 0.000 0.370 100 C C 1.836 176.811 174.990 -0.026 0.000 1.209 100 C CA -1.088 57.908 59.018 -0.037 0.000 2.133 100 C CB 1.829 29.539 27.740 -0.051 0.000 2.293 100 C HN 0.655 nan 8.230 nan 0.000 0.544 101 R N 0.604 121.090 120.500 -0.023 0.000 2.122 101 R HA -0.132 4.284 4.340 0.126 0.000 0.236 101 R C 1.773 178.069 176.300 -0.007 0.000 1.129 101 R CA 2.858 58.950 56.100 -0.013 0.000 0.925 101 R CB -0.781 29.513 30.300 -0.011 0.000 0.850 101 R HN 0.776 nan 8.270 nan 0.000 0.431 102 V N -0.067 119.842 119.914 -0.007 0.000 2.568 102 V HA -0.302 3.893 4.120 0.126 0.000 0.253 102 V C 2.393 178.489 176.094 0.003 0.000 1.072 102 V CA 1.690 63.993 62.300 0.006 0.000 1.084 102 V CB -0.414 31.413 31.823 0.007 0.000 0.676 102 V HN 0.589 nan 8.190 nan 0.000 0.469 103 C N -0.617 118.677 119.300 -0.010 0.000 2.504 103 C HA 0.030 4.565 4.460 0.126 0.000 0.279 103 C C 2.417 177.405 174.990 -0.004 0.000 1.358 103 C CA 0.261 59.274 59.018 -0.008 0.000 1.747 103 C CB -0.672 27.055 27.740 -0.021 0.000 2.037 103 C HN 0.508 nan 8.230 nan 0.000 0.503 104 K N 0.875 121.272 120.400 -0.006 0.000 2.444 104 K HA 0.025 4.421 4.320 0.126 0.000 0.193 104 K C 0.393 176.994 176.600 0.001 0.000 1.024 104 K CA 0.046 56.331 56.287 -0.004 0.000 1.077 104 K CB -0.085 32.411 32.500 -0.007 0.000 0.833 104 K HN 0.343 nan 8.250 nan 0.000 0.517 105 N N 2.089 120.791 118.700 0.004 0.000 2.408 105 N HA 0.042 4.857 4.740 0.126 0.000 0.257 105 N C -1.731 173.785 175.510 0.009 0.000 1.064 105 N CA -1.899 51.155 53.050 0.007 0.000 0.952 105 N CB 1.272 39.765 38.487 0.010 0.000 1.093 105 N HN -0.089 nan 8.380 nan 0.000 0.490 106 P HA -0.122 nan 4.420 nan 0.000 0.222 106 P C -0.082 177.222 177.300 0.007 0.000 1.142 106 P CA 1.361 64.466 63.100 0.009 0.000 0.788 106 P CB 0.466 32.171 31.700 0.007 0.000 0.767 107 E N -0.900 119.304 120.200 0.006 0.000 2.548 107 E HA 0.193 4.619 4.350 0.126 0.000 0.206 107 E C -0.014 176.590 176.600 0.007 0.000 1.005 107 E CA -0.150 56.251 56.400 0.001 0.000 0.951 107 E CB 0.585 30.285 29.700 0.000 0.000 1.035 107 E HN 0.143 nan 8.360 nan 0.000 0.470 108 S N 1.030 116.742 115.700 0.020 0.000 2.568 108 S HA 0.256 4.802 4.470 0.126 0.000 0.293 108 S C 0.273 174.905 174.600 0.053 0.000 1.089 108 S CA -0.892 57.331 58.200 0.038 0.000 0.945 108 S CB 1.162 64.388 63.200 0.043 0.000 1.077 108 S HN 0.312 nan 8.310 nan 0.000 0.485 109 N N 0.114 118.867 118.700 0.089 0.000 2.113 109 N HA -0.040 4.776 4.740 0.126 0.000 0.223 109 N C -0.468 175.135 175.510 0.155 0.000 1.310 109 N CA -0.106 53.007 53.050 0.104 0.000 0.896 109 N CB -0.192 38.362 38.487 0.111 0.000 1.097 109 N HN 0.561 nan 8.380 nan 0.000 0.507 110 Y N 3.081 123.390 120.300 0.015 0.000 2.734 110 Y HA 0.249 4.874 4.550 0.125 0.000 0.353 110 Y C 0.462 176.358 175.900 -0.007 0.000 1.244 110 Y CA -1.359 56.744 58.100 0.005 0.000 1.950 110 Y CB -1.049 37.415 38.460 0.007 0.000 2.028 110 Y HN 0.244 nan 8.280 nan 0.000 0.421 111 C N 4.964 124.182 119.300 -0.137 0.000 2.563 111 C HA -0.028 4.507 4.460 0.126 0.000 0.411 111 C C 2.029 176.831 174.990 -0.313 0.000 1.386 111 C CA -0.319 58.594 59.018 -0.175 0.000 1.703 111 C CB -0.830 26.843 27.740 -0.111 0.000 2.596 111 C HN 0.976 nan 8.230 nan 0.000 0.605 112 L N 3.971 125.062 121.223 -0.220 0.000 2.081 112 L HA -0.118 4.298 4.340 0.126 0.000 0.212 112 L C 2.016 178.768 176.870 -0.196 0.000 1.080 112 L CA 1.405 56.119 54.840 -0.209 0.000 0.754 112 L CB -0.629 41.358 42.059 -0.121 0.000 0.893 112 L HN 0.682 nan 8.230 nan 0.000 0.433 113 K N 1.934 122.237 120.400 -0.160 0.000 3.225 113 K HA 0.047 4.442 4.320 0.126 0.000 0.282 113 K C -0.152 176.360 176.600 -0.147 0.000 1.060 113 K CA 0.010 56.218 56.287 -0.131 0.000 1.186 113 K CB -1.202 31.237 32.500 -0.102 0.000 1.214 113 K HN 0.587 nan 8.250 nan 0.000 0.428 114 N N -1.328 117.254 118.700 -0.197 0.000 2.485 114 N HA 0.159 4.974 4.740 0.126 0.000 0.280 114 N C -0.447 174.987 175.510 -0.127 0.000 1.205 114 N CA -0.752 52.189 53.050 -0.182 0.000 0.959 114 N CB 1.049 39.359 38.487 -0.296 0.000 1.206 114 N HN -0.199 nan 8.380 nan 0.000 0.545 115 D N -0.970 119.375 120.400 -0.093 0.000 2.696 115 D HA 0.174 4.889 4.640 0.126 0.000 0.269 115 D C -0.014 176.257 176.300 -0.048 0.000 1.319 115 D CA -0.249 53.709 54.000 -0.069 0.000 0.826 115 D CB 0.133 40.889 40.800 -0.073 0.000 1.086 115 D HN 0.502 nan 8.370 nan 0.000 0.481 116 L N -0.781 120.441 121.223 -0.000 0.000 2.286 116 L HA 0.451 4.866 4.340 0.126 0.000 0.203 116 L C 2.045 178.968 176.870 0.088 0.000 1.068 116 L CA 1.477 56.351 54.840 0.057 0.000 0.811 116 L CB -0.705 41.459 42.059 0.174 0.000 0.989 116 L HN 0.119 nan 8.230 nan 0.000 0.467 117 G N 0.372 109.245 108.800 0.122 0.000 2.721 117 G HA2 -0.347 3.688 3.960 0.126 0.000 0.218 117 G HA3 -0.347 3.688 3.960 0.126 0.000 0.218 117 G C 0.734 175.662 174.900 0.048 0.000 1.265 117 G CA 1.015 46.182 45.100 0.111 0.000 0.796 117 G HN 0.461 nan 8.290 nan 0.000 0.620 118 N N 0.909 119.619 118.700 0.017 0.000 2.623 118 N HA 0.242 5.057 4.740 0.126 0.000 0.256 118 N C -3.052 172.455 175.510 -0.006 0.000 1.045 118 N CA -1.363 51.691 53.050 0.006 0.000 0.863 118 N CB 2.191 40.678 38.487 -0.000 0.000 1.182 118 N HN 0.031 nan 8.380 nan 0.000 0.523 119 P HA 0.163 nan 4.420 nan 0.000 0.269 119 P C 0.304 177.585 177.300 -0.032 0.000 1.252 119 P CA -0.086 63.007 63.100 -0.013 0.000 0.780 119 P CB 1.162 32.867 31.700 0.008 0.000 0.829 120 R N 2.482 122.962 120.500 -0.034 0.000 2.140 120 R HA 0.099 4.514 4.340 0.126 0.000 0.213 120 R C 1.485 177.751 176.300 -0.058 0.000 1.059 120 R CA 0.790 56.868 56.100 -0.037 0.000 1.000 120 R CB -0.334 29.954 30.300 -0.020 0.000 0.910 120 R HN 0.738 nan 8.270 nan 0.000 0.455 121 G N 1.406 110.190 108.800 -0.026 0.000 2.148 121 G HA2 -0.304 3.732 3.960 0.126 0.000 0.254 121 G HA3 -0.304 3.732 3.960 0.126 0.000 0.254 121 G C 0.344 175.355 174.900 0.185 0.000 0.981 121 G CA 0.781 45.906 45.100 0.042 0.000 0.670 121 G HN 0.515 nan 8.290 nan 0.000 0.528 122 T N -2.476 112.109 114.554 0.052 0.000 2.819 122 T HA 0.830 5.256 4.350 0.126 0.000 0.271 122 T C 0.692 175.222 174.700 -0.285 0.000 0.986 122 T CA -0.734 61.327 62.100 -0.065 0.000 0.989 122 T CB 1.901 70.757 68.868 -0.019 0.000 1.396 122 T HN 0.390 nan 8.240 nan 0.000 0.597 123 L N 0.166 121.157 121.223 -0.387 0.000 2.492 123 L HA 0.411 4.826 4.340 0.126 0.000 0.263 123 L C 2.087 178.860 176.870 -0.162 0.000 1.062 123 L CA -0.978 53.665 54.840 -0.329 0.000 0.817 123 L CB 0.847 42.705 42.059 -0.335 0.000 1.441 123 L HN 0.796 nan 8.230 nan 0.000 0.493 124 Q N 0.176 119.908 119.800 -0.113 0.000 2.297 124 Q HA -0.201 4.215 4.340 0.126 0.000 0.208 124 Q C 0.878 176.841 176.000 -0.062 0.000 0.981 124 Q CA 1.445 57.201 55.803 -0.078 0.000 0.876 124 Q CB -0.052 28.647 28.738 -0.065 0.000 0.921 124 Q HN 0.601 nan 8.270 nan 0.000 0.446 125 D N -1.306 119.059 120.400 -0.059 0.000 2.349 125 D HA -0.006 4.710 4.640 0.126 0.000 0.224 125 D C 1.062 177.339 176.300 -0.038 0.000 1.029 125 D CA 0.890 54.867 54.000 -0.038 0.000 0.879 125 D CB 0.097 40.882 40.800 -0.025 0.000 0.906 125 D HN 0.254 nan 8.370 nan 0.000 0.528 126 G N -0.367 108.402 108.800 -0.051 0.000 2.136 126 G HA2 -0.225 3.810 3.960 0.126 0.000 0.242 126 G HA3 -0.225 3.810 3.960 0.126 0.000 0.242 126 G C 0.232 175.118 174.900 -0.022 0.000 0.989 126 G CA 0.479 45.560 45.100 -0.032 0.000 0.682 126 G HN 0.524 nan 8.290 nan 0.000 0.522 127 T N -0.202 114.325 114.554 -0.046 0.000 2.942 127 T HA 0.763 5.189 4.350 0.126 0.000 0.289 127 T C 0.279 174.945 174.700 -0.056 0.000 1.044 127 T CA -0.690 61.391 62.100 -0.030 0.000 1.023 127 T CB 1.793 70.644 68.868 -0.028 0.000 1.123 127 T HN 0.416 nan 8.240 nan 0.000 0.512 128 R N 0.271 120.777 120.500 0.010 0.000 2.787 128 R HA 0.584 5.000 4.340 0.126 0.000 0.271 128 R C 0.398 176.734 176.300 0.059 0.000 0.993 128 R CA -1.002 55.166 56.100 0.113 0.000 0.993 128 R CB 1.218 31.605 30.300 0.145 0.000 1.155 128 R HN 0.326 nan 8.270 nan 0.000 0.486 129 R N 0.943 121.431 120.500 -0.021 0.000 2.509 129 R HA 0.228 4.644 4.340 0.126 0.000 0.297 129 R C -0.625 175.512 176.300 -0.272 0.000 0.951 129 R CA 0.114 56.083 56.100 -0.218 0.000 1.103 129 R CB 0.514 30.626 30.300 -0.314 0.000 1.283 129 R HN 0.328 nan 8.270 nan 0.000 0.534 130 F N 0.313 120.270 119.950 0.012 0.000 2.522 130 F HA 0.505 5.103 4.527 0.119 0.000 0.324 130 F C 0.441 176.239 175.800 -0.004 0.000 1.077 130 F CA -0.810 57.176 58.000 -0.022 0.000 0.944 130 F CB 1.870 40.821 39.000 -0.081 0.000 1.175 130 F HN -0.312 nan 8.300 nan 0.000 0.468 131 T N 0.438 115.122 114.554 0.217 0.000 2.912 131 T HA 0.537 4.963 4.350 0.126 0.000 0.299 131 T C -1.595 173.192 174.700 0.146 0.000 1.052 131 T CA -0.760 61.425 62.100 0.142 0.000 0.996 131 T CB 1.665 70.595 68.868 0.103 0.000 1.070 131 T HN 0.838 nan 8.240 nan 0.000 0.465 132 C N 3.483 122.879 119.300 0.161 0.000 2.551 132 C HA 0.630 5.165 4.460 0.126 0.000 0.332 132 C C 0.577 175.707 174.990 0.232 0.000 1.139 132 C CA -0.469 58.673 59.018 0.206 0.000 1.328 132 C CB -0.171 27.733 27.740 0.273 0.000 1.903 132 C HN 1.077 nan 8.230 nan 0.000 0.459 133 R N 3.966 124.564 120.500 0.163 0.000 3.516 133 R HA -0.197 4.219 4.340 0.126 0.000 0.271 133 R C 1.292 177.648 176.300 0.094 0.000 1.098 133 R CA 1.208 57.373 56.100 0.109 0.000 0.732 133 R CB -1.812 28.538 30.300 0.083 0.000 1.152 133 R HN 2.075 nan 8.270 nan 0.000 0.455 134 G N -0.510 108.346 108.800 0.092 0.000 2.257 134 G HA2 -0.404 3.631 3.960 0.126 0.000 0.267 134 G HA3 -0.404 3.631 3.960 0.126 0.000 0.267 134 G C 0.189 175.139 174.900 0.083 0.000 0.984 134 G CA 1.014 46.158 45.100 0.073 0.000 0.626 134 G HN 0.397 nan 8.290 nan 0.000 0.540 135 K N 1.587 122.059 120.400 0.119 0.000 2.218 135 K HA 0.475 4.871 4.320 0.126 0.000 0.276 135 K C -2.497 174.161 176.600 0.097 0.000 1.022 135 K CA -1.697 54.664 56.287 0.123 0.000 0.946 135 K CB 1.239 33.862 32.500 0.204 0.000 1.000 135 K HN 0.076 nan 8.250 nan 0.000 0.468 136 P HA 0.152 nan 4.420 nan 0.000 0.282 136 P C -0.744 176.522 177.300 -0.056 0.000 1.262 136 P CA -0.266 62.839 63.100 0.009 0.000 0.773 136 P CB 0.497 32.187 31.700 -0.018 0.000 0.879 137 I N 3.155 123.728 120.570 0.006 0.000 2.437 137 I HA 0.300 4.546 4.170 0.126 0.000 0.298 137 I C 0.916 177.081 176.117 0.080 0.000 0.984 137 I CA -0.913 60.370 61.300 -0.028 0.000 1.214 137 I CB 0.098 38.090 38.000 -0.013 0.000 1.365 137 I HN 0.428 nan 8.210 nan 0.000 0.469 138 H N 4.357 123.513 119.070 0.143 0.000 2.652 138 H HA 0.235 4.871 4.556 0.133 0.000 0.349 138 H C 0.115 175.623 175.328 0.300 0.000 1.099 138 H CA -0.045 56.133 56.048 0.216 0.000 1.417 138 H CB 0.711 30.556 29.762 0.139 0.000 1.457 138 H HN 0.454 nan 8.280 nan 0.000 0.568 139 H N 1.456 120.744 119.070 0.364 0.000 2.509 139 H HA 0.135 4.770 4.556 0.133 0.000 0.359 139 H C -0.840 174.681 175.328 0.322 0.000 1.253 139 H CA -0.278 55.981 56.048 0.352 0.000 1.373 139 H CB 1.284 31.179 29.762 0.222 0.000 1.555 139 H HN 0.398 nan 8.280 nan 0.000 0.586 140 F N 1.167 121.261 119.950 0.239 0.000 2.562 140 F HA 0.188 4.790 4.527 0.125 0.000 0.319 140 F C -0.101 175.754 175.800 0.092 0.000 1.154 140 F CA -0.805 57.259 58.000 0.107 0.000 0.931 140 F CB 0.364 39.391 39.000 0.046 0.000 1.198 140 F HN 0.563 nan 8.300 nan 0.000 0.444 141 L N 6.148 127.128 121.223 -0.405 0.000 3.858 141 L HA -0.303 4.112 4.340 0.126 0.000 0.425 141 L C 1.267 178.072 176.870 -0.108 0.000 1.177 141 L CA 1.011 55.628 54.840 -0.372 0.000 0.943 141 L CB -1.765 39.907 42.059 -0.644 0.000 1.861 141 L HN 1.254 nan 8.230 nan 0.000 0.985 142 G N -1.288 107.515 108.800 0.005 0.000 2.196 142 G HA2 -0.422 3.613 3.960 0.126 0.000 0.268 142 G HA3 -0.422 3.613 3.960 0.126 0.000 0.268 142 G C 0.752 175.742 174.900 0.150 0.000 0.975 142 G CA 1.548 46.684 45.100 0.061 0.000 0.648 142 G HN 0.648 nan 8.290 nan 0.000 0.538 143 T N -4.121 110.532 114.554 0.165 0.000 3.114 143 T HA 0.414 4.840 4.350 0.126 0.000 0.240 143 T C 1.450 176.293 174.700 0.239 0.000 0.983 143 T CA 1.193 63.403 62.100 0.183 0.000 1.151 143 T CB 0.002 68.964 68.868 0.157 0.000 0.974 143 T HN 1.223 nan 8.240 nan 0.000 0.442 144 S N 1.980 117.836 115.700 0.260 0.000 3.550 144 S HA -0.167 4.378 4.470 0.126 0.000 0.372 144 S C 1.056 175.735 174.600 0.131 0.000 0.966 144 S CA 0.816 59.150 58.200 0.223 0.000 1.229 144 S CB -2.119 61.281 63.200 0.333 0.000 0.917 144 S HN 1.026 nan 8.310 nan 0.000 0.496 145 T N -2.503 112.104 114.554 0.087 0.000 3.163 145 T HA 0.094 4.519 4.350 0.126 0.000 0.260 145 T C 0.558 175.386 174.700 0.212 0.000 1.156 145 T CA 0.221 62.372 62.100 0.085 0.000 1.072 145 T CB -0.390 68.527 68.868 0.081 0.000 0.937 145 T HN 0.348 nan 8.240 nan 0.000 0.528 146 F N 2.796 122.794 119.950 0.080 0.000 2.859 146 F HA 0.587 5.185 4.527 0.119 0.000 0.315 146 F C 0.964 176.801 175.800 0.063 0.000 1.207 146 F CA -1.500 56.593 58.000 0.155 0.000 1.370 146 F CB -1.368 37.707 39.000 0.126 0.000 1.314 146 F HN 0.217 nan 8.300 nan 0.000 0.555 147 S N -0.744 114.964 115.700 0.013 0.000 2.595 147 S HA 0.335 4.881 4.470 0.126 0.000 0.281 147 S C 0.694 175.070 174.600 -0.372 0.000 1.117 147 S CA -0.522 57.606 58.200 -0.119 0.000 0.873 147 S CB 1.581 64.698 63.200 -0.140 0.000 1.108 147 S HN 0.349 nan 8.310 nan 0.000 0.477 148 Q N 0.526 120.169 119.800 -0.261 0.000 2.369 148 Q HA 0.093 4.509 4.340 0.126 0.000 0.206 148 Q C -0.835 174.851 176.000 -0.524 0.000 0.963 148 Q CA 1.051 56.590 55.803 -0.439 0.000 0.894 148 Q CB 0.091 28.795 28.738 -0.057 0.000 0.965 148 Q HN 0.631 nan 8.270 nan 0.000 0.475 149 Y N -1.586 118.618 120.300 -0.160 0.000 2.513 149 Y HA 0.386 5.009 4.550 0.121 0.000 0.340 149 Y C -0.259 175.673 175.900 0.053 0.000 1.055 149 Y CA -0.732 57.330 58.100 -0.063 0.000 1.020 149 Y CB 2.591 41.051 38.460 -0.000 0.000 1.301 149 Y HN -0.314 nan 8.280 nan 0.000 0.453 150 T N 1.460 116.157 114.554 0.239 0.000 2.843 150 T HA 0.774 5.200 4.350 0.126 0.000 0.302 150 T C -2.057 172.758 174.700 0.192 0.000 1.232 150 T CA -0.527 61.753 62.100 0.300 0.000 1.009 150 T CB 1.294 70.300 68.868 0.230 0.000 1.254 150 T HN 0.337 nan 8.240 nan 0.000 0.504 151 V N 3.282 123.278 119.914 0.137 0.000 2.540 151 V HA 0.798 4.993 4.120 0.126 0.000 0.302 151 V C -0.161 175.994 176.094 0.101 0.000 1.035 151 V CA -0.602 61.744 62.300 0.076 0.000 0.873 151 V CB 1.395 33.222 31.823 0.005 0.000 0.992 151 V HN 0.873 nan 8.190 nan 0.000 0.428 152 V N 0.408 120.368 119.914 0.077 0.000 3.040 152 V HA 0.675 4.870 4.120 0.126 0.000 0.312 152 V C -0.466 175.653 176.094 0.041 0.000 1.115 152 V CA -0.874 61.469 62.300 0.071 0.000 0.998 152 V CB 2.201 34.071 31.823 0.078 0.000 1.042 152 V HN 0.731 nan 8.190 nan 0.000 0.433 153 D N 1.599 122.013 120.400 0.024 0.000 2.382 153 D HA 0.072 4.788 4.640 0.126 0.000 0.240 153 D C 0.889 177.211 176.300 0.037 0.000 1.146 153 D CA 0.426 54.442 54.000 0.026 0.000 0.897 153 D CB 1.768 42.570 40.800 0.003 0.000 1.197 153 D HN 0.932 nan 8.370 nan 0.000 0.432 154 E N 1.269 121.503 120.200 0.057 0.000 2.153 154 E HA -0.221 4.204 4.350 0.126 0.000 0.194 154 E C 1.121 177.740 176.600 0.032 0.000 0.988 154 E CA 0.895 57.329 56.400 0.056 0.000 0.811 154 E CB 0.107 29.865 29.700 0.097 0.000 0.746 154 E HN 0.399 nan 8.360 nan 0.000 0.466 155 N N -0.011 118.697 118.700 0.014 0.000 2.521 155 N HA -0.039 4.777 4.740 0.126 0.000 0.188 155 N C 0.411 175.922 175.510 0.001 0.000 1.146 155 N CA 0.852 53.900 53.050 -0.003 0.000 0.893 155 N CB 0.463 38.934 38.487 -0.026 0.000 0.975 155 N HN 0.098 nan 8.380 nan 0.000 0.451 156 A N -0.607 122.220 122.820 0.012 0.000 2.606 156 A HA 0.468 4.863 4.320 0.126 0.000 0.290 156 A C -0.275 177.332 177.584 0.038 0.000 1.174 156 A CA -0.402 51.647 52.037 0.021 0.000 0.958 156 A CB 0.259 19.268 19.000 0.016 0.000 1.194 156 A HN 0.179 nan 8.150 nan 0.000 0.526 157 V N -0.319 119.614 119.914 0.032 0.000 2.760 157 V HA 0.828 5.023 4.120 0.126 0.000 0.309 157 V C -0.803 175.304 176.094 0.022 0.000 1.077 157 V CA -0.143 62.177 62.300 0.033 0.000 0.910 157 V CB 1.590 33.432 31.823 0.031 0.000 1.008 157 V HN 0.799 nan 8.190 nan 0.000 0.424 158 A N 5.686 128.517 122.820 0.018 0.000 2.337 158 A HA 0.790 5.186 4.320 0.126 0.000 0.329 158 A C -0.545 177.038 177.584 -0.001 0.000 1.146 158 A CA -0.814 51.226 52.037 0.004 0.000 0.800 158 A CB 1.394 20.390 19.000 -0.007 0.000 1.220 158 A HN 0.963 nan 8.150 nan 0.000 0.472 159 K N 2.784 123.181 120.400 -0.004 0.000 2.213 159 K HA 0.623 5.019 4.320 0.126 0.000 0.270 159 K C -0.615 175.978 176.600 -0.012 0.000 1.002 159 K CA -0.441 55.842 56.287 -0.006 0.000 0.868 159 K CB 0.570 33.069 32.500 -0.002 0.000 1.093 159 K HN 0.728 nan 8.250 nan 0.000 0.454 160 I N -1.011 119.549 120.570 -0.016 0.000 3.436 160 I HA 0.429 4.675 4.170 0.126 0.000 0.296 160 I C -0.121 175.986 176.117 -0.015 0.000 1.143 160 I CA -1.133 60.155 61.300 -0.020 0.000 1.009 160 I CB 1.024 39.005 38.000 -0.032 0.000 1.301 160 I HN 0.464 nan 8.210 nan 0.000 0.503 161 D N 1.307 121.699 120.400 -0.014 0.000 2.458 161 D HA 0.125 4.840 4.640 0.126 0.000 0.243 161 D C 0.952 177.248 176.300 -0.008 0.000 1.146 161 D CA 0.405 54.401 54.000 -0.007 0.000 0.877 161 D CB 1.788 42.588 40.800 0.000 0.000 1.176 161 D HN 0.721 nan 8.370 nan 0.000 0.461 162 A N 3.463 126.280 122.820 -0.006 0.000 2.172 162 A HA 0.036 4.431 4.320 0.126 0.000 0.216 162 A C 1.519 179.101 177.584 -0.004 0.000 1.154 162 A CA 1.379 53.412 52.037 -0.006 0.000 0.701 162 A CB -0.001 18.996 19.000 -0.005 0.000 0.789 162 A HN 0.533 nan 8.150 nan 0.000 0.465 163 A N -0.422 122.399 122.820 0.000 0.000 2.507 163 A HA 0.500 4.895 4.320 0.126 0.000 0.270 163 A C 0.637 178.230 177.584 0.016 0.000 1.318 163 A CA -0.134 51.907 52.037 0.006 0.000 0.924 163 A CB -0.219 18.784 19.000 0.005 0.000 1.061 163 A HN 0.202 nan 8.150 nan 0.000 0.516 164 S N 2.972 118.675 115.700 0.006 0.000 2.531 164 S HA 0.339 4.884 4.470 0.126 0.000 0.279 164 S C -2.440 172.156 174.600 -0.007 0.000 1.305 164 S CA -0.550 57.651 58.200 0.000 0.000 1.058 164 S CB 0.513 63.693 63.200 -0.034 0.000 0.899 164 S HN 0.397 nan 8.310 nan 0.000 0.493 165 P HA 0.182 nan 4.420 nan 0.000 0.266 165 P C 0.338 177.603 177.300 -0.059 0.000 1.586 165 P CA -0.229 62.870 63.100 -0.001 0.000 1.088 165 P CB 0.152 31.889 31.700 0.062 0.000 1.584 166 L N 2.229 123.423 121.223 -0.048 0.000 2.551 166 L HA -0.177 4.238 4.340 0.126 0.000 0.230 166 L C 1.539 178.383 176.870 -0.043 0.000 1.163 166 L CA 1.395 56.201 54.840 -0.056 0.000 0.826 166 L CB -0.894 41.142 42.059 -0.039 0.000 0.943 166 L HN 0.291 nan 8.230 nan 0.000 0.452 167 E N -0.372 119.810 120.200 -0.029 0.000 2.478 167 E HA -0.045 4.381 4.350 0.126 0.000 0.194 167 E C 1.535 178.118 176.600 -0.029 0.000 1.045 167 E CA 0.357 56.750 56.400 -0.012 0.000 0.868 167 E CB 0.171 29.874 29.700 0.005 0.000 0.885 167 E HN 0.414 nan 8.360 nan 0.000 0.505 168 K N -0.068 120.284 120.400 -0.079 0.000 2.354 168 K HA 0.173 4.569 4.320 0.126 0.000 0.210 168 K C 1.761 178.204 176.600 -0.261 0.000 1.184 168 K CA 0.208 56.419 56.287 -0.127 0.000 0.880 168 K CB 0.103 32.550 32.500 -0.088 0.000 1.328 168 K HN -0.134 nan 8.250 nan 0.000 0.466 169 V N 2.984 122.663 119.914 -0.391 0.000 2.794 169 V HA -0.309 3.886 4.120 0.126 0.000 0.260 169 V C 2.437 178.410 176.094 -0.202 0.000 1.103 169 V CA 1.930 63.972 62.300 -0.430 0.000 1.125 169 V CB -1.081 30.501 31.823 -0.401 0.000 0.702 169 V HN 0.551 nan 8.190 nan 0.000 0.494 170 C N -1.034 118.198 119.300 -0.113 0.000 2.419 170 C HA -0.117 4.419 4.460 0.126 0.000 0.281 170 C C 2.360 177.347 174.990 -0.005 0.000 1.336 170 C CA 0.212 59.207 59.018 -0.038 0.000 1.770 170 C CB -1.620 26.115 27.740 -0.008 0.000 1.929 170 C HN 0.528 nan 8.230 nan 0.000 0.509 171 L N 0.707 121.919 121.223 -0.018 0.000 2.265 171 L HA -0.048 4.367 4.340 0.126 0.000 0.215 171 L C 2.617 179.557 176.870 0.117 0.000 1.117 171 L CA 1.371 56.239 54.840 0.047 0.000 0.782 171 L CB -0.639 41.450 42.059 0.049 0.000 0.914 171 L HN 0.346 nan 8.230 nan 0.000 0.441 172 I N 0.125 120.731 120.570 0.060 0.000 2.830 172 I HA -0.123 4.122 4.170 0.126 0.000 0.263 172 I C 2.512 178.710 176.117 0.135 0.000 1.230 172 I CA 0.915 62.279 61.300 0.107 0.000 1.480 172 I CB -0.533 37.465 38.000 -0.003 0.000 1.095 172 I HN 0.228 nan 8.210 nan 0.000 0.455 173 G N -0.479 108.408 108.800 0.146 0.000 2.443 173 G HA2 -0.227 3.809 3.960 0.126 0.000 0.219 173 G HA3 -0.227 3.809 3.960 0.126 0.000 0.219 173 G C 1.477 176.644 174.900 0.446 0.000 1.131 173 G CA 1.095 46.342 45.100 0.245 0.000 0.775 173 G HN 0.514 nan 8.290 nan 0.000 0.547 174 C N -2.066 117.447 119.300 0.356 0.000 3.166 174 C HA 0.485 5.020 4.460 0.126 0.000 0.354 174 C C 2.903 178.076 174.990 0.306 0.000 2.030 174 C CA 1.550 60.816 59.018 0.415 0.000 1.866 174 C CB -0.403 27.447 27.740 0.182 0.000 2.020 174 C HN 0.373 nan 8.230 nan 0.000 0.618 175 G N 0.618 109.526 108.800 0.180 0.000 2.480 175 G HA2 -0.198 3.837 3.960 0.126 0.000 0.216 175 G HA3 -0.198 3.837 3.960 0.126 0.000 0.216 175 G C 1.362 176.344 174.900 0.137 0.000 1.200 175 G CA 1.531 46.718 45.100 0.146 0.000 0.782 175 G HN 0.578 nan 8.290 nan 0.000 0.554 176 F N 2.029 122.008 119.950 0.048 0.000 2.075 176 F HA -0.072 4.530 4.527 0.125 0.000 0.297 176 F C 3.028 178.862 175.800 0.056 0.000 1.113 176 F CA 1.952 59.941 58.000 -0.018 0.000 1.218 176 F CB -0.488 38.421 39.000 -0.151 0.000 0.984 176 F HN 0.160 nan 8.300 nan 0.000 0.472 177 S N -0.342 115.357 115.700 -0.000 0.000 2.383 177 S HA -0.215 4.331 4.470 0.126 0.000 0.229 177 S C 1.931 176.703 174.600 0.286 0.000 1.030 177 S CA 1.792 60.037 58.200 0.076 0.000 1.002 177 S CB -0.733 62.474 63.200 0.011 0.000 0.829 177 S HN 0.508 nan 8.310 nan 0.000 0.467 178 T N 1.472 116.193 114.554 0.279 0.000 2.612 178 T HA -0.023 4.402 4.350 0.126 0.000 0.259 178 T C 2.138 176.899 174.700 0.102 0.000 1.065 178 T CA 1.355 63.622 62.100 0.277 0.000 1.167 178 T CB -1.074 67.970 68.868 0.294 0.000 0.863 178 T HN 0.519 nan 8.240 nan 0.000 0.407 179 G N -0.176 108.627 108.800 0.006 0.000 2.476 179 G HA2 -0.276 3.759 3.960 0.126 0.000 0.218 179 G HA3 -0.276 3.759 3.960 0.126 0.000 0.218 179 G C 1.450 176.251 174.900 -0.164 0.000 1.164 179 G CA 1.038 46.092 45.100 -0.077 0.000 0.768 179 G HN 0.556 nan 8.290 nan 0.000 0.560 180 Y N 1.681 121.722 120.300 -0.432 0.000 2.263 180 Y HA 0.105 4.730 4.550 0.126 0.000 0.292 180 Y C 2.732 178.499 175.900 -0.222 0.000 1.130 180 Y CA 1.396 59.230 58.100 -0.443 0.000 1.179 180 Y CB -0.234 37.674 38.460 -0.920 0.000 0.998 180 Y HN 0.130 nan 8.280 nan 0.000 0.532 181 G N -1.515 107.298 108.800 0.023 0.000 2.511 181 G HA2 -0.138 3.897 3.960 0.126 0.000 0.217 181 G HA3 -0.138 3.897 3.960 0.126 0.000 0.217 181 G C 1.714 176.487 174.900 -0.212 0.000 1.133 181 G CA 0.791 45.763 45.100 -0.214 0.000 0.792 181 G HN 0.400 nan 8.290 nan 0.000 0.539 182 S N 0.949 116.586 115.700 -0.106 0.000 2.368 182 S HA 0.029 4.575 4.470 0.126 0.000 0.224 182 S C 2.757 177.358 174.600 0.001 0.000 1.029 182 S CA 1.123 59.318 58.200 -0.008 0.000 0.988 182 S CB -0.235 62.997 63.200 0.054 0.000 0.838 182 S HN 0.549 nan 8.310 nan 0.000 0.462 183 A N 0.997 123.669 122.820 -0.248 0.000 1.840 183 A HA 0.032 4.427 4.320 0.126 0.000 0.214 183 A C 2.325 179.747 177.584 -0.270 0.000 1.198 183 A CA 1.264 53.108 52.037 -0.321 0.000 0.608 183 A CB -1.026 17.638 19.000 -0.560 0.000 0.839 183 A HN 0.306 nan 8.150 nan 0.000 0.443 184 V N 0.861 120.546 119.914 -0.382 0.000 2.515 184 V HA -0.179 4.016 4.120 0.126 0.000 0.250 184 V C 1.835 177.775 176.094 -0.257 0.000 1.058 184 V CA 2.126 64.215 62.300 -0.352 0.000 1.064 184 V CB -0.639 30.875 31.823 -0.514 0.000 0.675 184 V HN 0.599 nan 8.190 nan 0.000 0.461 185 N N -1.674 116.867 118.700 -0.264 0.000 2.445 185 N HA 0.098 4.913 4.740 0.126 0.000 0.204 185 N C 1.464 176.886 175.510 -0.148 0.000 1.098 185 N CA 0.632 53.540 53.050 -0.237 0.000 0.859 185 N CB 0.982 39.239 38.487 -0.383 0.000 1.249 185 N HN 0.286 nan 8.380 nan 0.000 0.462 186 V N 1.756 121.606 119.914 -0.107 0.000 2.284 186 V HA 0.070 4.265 4.120 0.126 0.000 0.236 186 V C 2.414 178.516 176.094 0.012 0.000 1.044 186 V CA 1.842 64.126 62.300 -0.027 0.000 1.019 186 V CB -0.910 30.926 31.823 0.021 0.000 0.657 186 V HN 0.202 nan 8.190 nan 0.000 0.465 187 A N -1.058 121.800 122.820 0.064 0.000 1.969 187 A HA -0.126 4.270 4.320 0.126 0.000 0.218 187 A C 1.135 178.665 177.584 -0.089 0.000 1.169 187 A CA 1.106 53.181 52.037 0.063 0.000 0.635 187 A CB -0.454 18.630 19.000 0.140 0.000 0.810 187 A HN 0.645 nan 8.150 nan 0.000 0.445 188 K N -0.906 119.389 120.400 -0.174 0.000 3.939 188 K HA -0.102 4.293 4.320 0.126 0.000 0.281 188 K C -0.647 175.715 176.600 -0.397 0.000 0.981 188 K CA 0.311 56.477 56.287 -0.203 0.000 0.833 188 K CB -2.020 30.433 32.500 -0.078 0.000 1.501 188 K HN 0.216 nan 8.250 nan 0.000 0.445 189 V N 2.106 121.657 119.914 -0.606 0.000 2.493 189 V HA -0.028 4.167 4.120 0.126 0.000 0.292 189 V C 1.359 177.249 176.094 -0.341 0.000 1.016 189 V CA 0.576 62.346 62.300 -0.884 0.000 1.097 189 V CB 0.704 32.196 31.823 -0.552 0.000 0.947 189 V HN 0.561 nan 8.190 nan 0.000 0.479 190 T N 5.202 119.679 114.554 -0.129 0.000 2.899 190 T HA 0.386 4.812 4.350 0.126 0.000 0.295 190 T C -2.532 172.193 174.700 0.042 0.000 1.033 190 T CA -1.799 60.327 62.100 0.043 0.000 1.084 190 T CB 1.120 70.100 68.868 0.187 0.000 0.979 190 T HN 0.455 nan 8.240 nan 0.000 0.532 191 P HA 0.342 nan 4.420 nan 0.000 0.271 191 P C 1.067 178.393 177.300 0.044 0.000 1.216 191 P CA 0.626 63.742 63.100 0.027 0.000 0.771 191 P CB 0.339 32.050 31.700 0.019 0.000 0.864 192 G N 1.427 110.252 108.800 0.041 0.000 2.148 192 G HA2 -0.230 3.806 3.960 0.126 0.000 0.254 192 G HA3 -0.230 3.806 3.960 0.126 0.000 0.254 192 G C 0.380 175.317 174.900 0.062 0.000 0.981 192 G CA 0.396 45.522 45.100 0.042 0.000 0.670 192 G HN 0.771 nan 8.290 nan 0.000 0.528 193 S N -1.151 114.611 115.700 0.103 0.000 2.713 193 S HA 0.787 5.332 4.470 0.126 0.000 0.277 193 S C -0.023 174.661 174.600 0.139 0.000 1.168 193 S CA 0.187 58.479 58.200 0.153 0.000 0.994 193 S CB 2.088 65.493 63.200 0.341 0.000 1.054 193 S HN 0.510 nan 8.310 nan 0.000 0.555 194 T N 0.982 115.622 114.554 0.143 0.000 2.791 194 T HA 0.577 5.002 4.350 0.126 0.000 0.288 194 T C -0.659 174.150 174.700 0.182 0.000 0.999 194 T CA -0.444 61.724 62.100 0.113 0.000 0.952 194 T CB -0.074 68.819 68.868 0.042 0.000 0.938 194 T HN 0.787 nan 8.240 nan 0.000 0.444 195 C N 2.498 121.920 119.300 0.204 0.000 2.562 195 C HA 0.983 5.518 4.460 0.126 0.000 0.332 195 C C 0.388 175.497 174.990 0.197 0.000 1.201 195 C CA -1.027 58.167 59.018 0.293 0.000 1.803 195 C CB 0.894 28.884 27.740 0.416 0.000 2.328 195 C HN 0.980 nan 8.230 nan 0.000 0.500 196 A N 1.154 124.114 122.820 0.234 0.000 2.356 196 A HA 0.816 5.211 4.320 0.126 0.000 0.310 196 A C -1.155 176.590 177.584 0.268 0.000 1.075 196 A CA -0.314 51.800 52.037 0.127 0.000 0.746 196 A CB 0.917 19.959 19.000 0.070 0.000 1.221 196 A HN 0.773 nan 8.150 nan 0.000 0.443 197 V N 2.500 122.503 119.914 0.148 0.000 2.444 197 V HA 0.431 4.626 4.120 0.126 0.000 0.294 197 V C -1.263 174.915 176.094 0.140 0.000 1.022 197 V CA -0.278 62.176 62.300 0.256 0.000 0.850 197 V CB 1.006 32.907 31.823 0.129 0.000 0.992 197 V HN 0.710 nan 8.190 nan 0.000 0.426 198 F N 2.984 123.028 119.950 0.157 0.000 2.391 198 F HA 0.744 5.346 4.527 0.125 0.000 0.359 198 F C 0.880 176.751 175.800 0.118 0.000 1.122 198 F CA -0.166 57.910 58.000 0.126 0.000 1.120 198 F CB 1.473 40.538 39.000 0.108 0.000 1.142 198 F HN 0.776 nan 8.300 nan 0.000 0.483 199 G N 3.956 112.903 108.800 0.244 0.000 3.355 199 G HA2 -0.102 3.933 3.960 0.126 0.000 0.686 199 G HA3 -0.102 3.933 3.960 0.126 0.000 0.686 199 G C -1.100 173.888 174.900 0.146 0.000 1.097 199 G CA -1.146 44.065 45.100 0.184 0.000 0.881 199 G HN 0.663 nan 8.290 nan 0.000 0.550 200 L N 3.108 124.411 121.223 0.132 0.000 2.935 200 L HA 0.518 4.934 4.340 0.126 0.000 0.243 200 L C 1.405 178.334 176.870 0.097 0.000 1.313 200 L CA 0.052 54.962 54.840 0.117 0.000 0.969 200 L CB 0.324 42.473 42.059 0.149 0.000 1.320 200 L HN 0.783 nan 8.230 nan 0.000 0.511 201 G N -0.653 108.201 108.800 0.090 0.000 2.606 201 G HA2 0.385 4.421 3.960 0.126 0.000 0.262 201 G HA3 0.385 4.421 3.960 0.126 0.000 0.262 201 G C 0.971 175.916 174.900 0.075 0.000 1.394 201 G CA 0.214 45.362 45.100 0.081 0.000 1.044 201 G HN 0.306 nan 8.290 nan 0.000 0.553 202 G N -1.347 107.494 108.800 0.069 0.000 2.408 202 G HA2 -0.075 3.961 3.960 0.126 0.000 0.217 202 G HA3 -0.075 3.961 3.960 0.126 0.000 0.217 202 G C 1.502 176.447 174.900 0.076 0.000 1.150 202 G CA 1.447 46.591 45.100 0.073 0.000 0.776 202 G HN 0.396 nan 8.290 nan 0.000 0.542 203 V N 1.184 121.140 119.914 0.070 0.000 2.535 203 V HA 0.071 4.267 4.120 0.126 0.000 0.246 203 V C 3.066 179.188 176.094 0.047 0.000 1.045 203 V CA 1.569 63.906 62.300 0.062 0.000 1.058 203 V CB -0.714 31.154 31.823 0.075 0.000 0.689 203 V HN 0.396 nan 8.190 nan 0.000 0.461 204 G N 0.352 109.190 108.800 0.063 0.000 2.453 204 G HA2 -0.217 3.818 3.960 0.126 0.000 0.215 204 G HA3 -0.217 3.818 3.960 0.126 0.000 0.215 204 G C 1.590 176.511 174.900 0.036 0.000 1.201 204 G CA 0.991 46.128 45.100 0.061 0.000 0.784 204 G HN 0.434 nan 8.290 nan 0.000 0.545 205 L N 0.883 122.139 121.223 0.056 0.000 2.127 205 L HA -0.118 4.297 4.340 0.126 0.000 0.211 205 L C 3.177 180.075 176.870 0.048 0.000 1.089 205 L CA 1.198 56.073 54.840 0.058 0.000 0.757 205 L CB -0.290 41.817 42.059 0.081 0.000 0.899 205 L HN 0.180 nan 8.230 nan 0.000 0.434 206 S N -0.279 115.445 115.700 0.039 0.000 2.399 206 S HA -0.155 4.390 4.470 0.126 0.000 0.231 206 S C 2.165 176.716 174.600 -0.081 0.000 1.022 206 S CA 1.104 59.303 58.200 -0.003 0.000 0.983 206 S CB -0.221 62.925 63.200 -0.091 0.000 0.803 206 S HN 0.527 nan 8.310 nan 0.000 0.480 207 A N 1.066 123.809 122.820 -0.127 0.000 1.898 207 A HA 0.007 4.402 4.320 0.126 0.000 0.216 207 A C 2.318 179.748 177.584 -0.256 0.000 1.181 207 A CA 1.188 53.057 52.037 -0.281 0.000 0.620 207 A CB -0.866 17.923 19.000 -0.351 0.000 0.819 207 A HN 0.323 nan 8.150 nan 0.000 0.442 208 V N -0.017 119.821 119.914 -0.126 0.000 2.287 208 V HA -0.364 3.832 4.120 0.126 0.000 0.248 208 V C 2.656 178.729 176.094 -0.035 0.000 1.053 208 V CA 2.451 64.710 62.300 -0.069 0.000 1.027 208 V CB -0.668 31.151 31.823 -0.007 0.000 0.646 208 V HN 0.596 nan 8.190 nan 0.000 0.447 209 M N -0.127 119.489 119.600 0.027 0.000 2.108 209 M HA -0.154 4.402 4.480 0.126 0.000 0.261 209 M C 2.221 178.575 176.300 0.089 0.000 1.066 209 M CA 2.237 57.608 55.300 0.117 0.000 1.107 209 M CB -0.871 31.880 32.600 0.252 0.000 1.356 209 M HN 0.512 nan 8.290 nan 0.000 0.406 210 G N -0.735 108.035 108.800 -0.049 0.000 2.422 210 G HA2 -0.206 3.829 3.960 0.126 0.000 0.218 210 G HA3 -0.206 3.829 3.960 0.126 0.000 0.218 210 G C 1.456 176.168 174.900 -0.313 0.000 1.146 210 G CA 1.079 45.953 45.100 -0.377 0.000 0.769 210 G HN 0.487 nan 8.290 nan 0.000 0.547 211 C N 0.065 119.219 119.300 -0.242 0.000 2.453 211 C HA 0.091 4.626 4.460 0.126 0.000 0.277 211 C C 2.686 177.624 174.990 -0.086 0.000 1.262 211 C CA 1.063 59.975 59.018 -0.176 0.000 1.718 211 C CB -0.584 27.076 27.740 -0.134 0.000 2.031 211 C HN 0.530 nan 8.230 nan 0.000 0.480 212 K N 1.282 121.659 120.400 -0.038 0.000 2.147 212 K HA -0.132 4.264 4.320 0.126 0.000 0.205 212 K C 2.023 178.633 176.600 0.018 0.000 1.049 212 K CA 1.541 57.831 56.287 0.005 0.000 0.936 212 K CB -0.226 32.294 32.500 0.033 0.000 0.722 212 K HN 0.445 nan 8.250 nan 0.000 0.446 213 A N 0.818 123.651 122.820 0.022 0.000 1.968 213 A HA 0.012 4.408 4.320 0.126 0.000 0.217 213 A C 2.214 179.794 177.584 -0.007 0.000 1.169 213 A CA 1.432 53.501 52.037 0.054 0.000 0.638 213 A CB -0.470 18.605 19.000 0.126 0.000 0.812 213 A HN 0.432 nan 8.150 nan 0.000 0.446 214 A N -1.775 121.000 122.820 -0.076 0.000 2.066 214 A HA 0.363 4.758 4.320 0.126 0.000 0.218 214 A C 1.817 179.377 177.584 -0.041 0.000 1.157 214 A CA 1.541 53.527 52.037 -0.086 0.000 0.670 214 A CB -0.722 18.184 19.000 -0.156 0.000 0.804 214 A HN 1.856 nan 8.150 nan 0.000 0.453 215 G N -2.417 106.371 108.800 -0.021 0.000 2.143 215 G HA2 0.197 4.232 3.960 0.126 0.000 0.175 215 G HA3 0.197 4.232 3.960 0.126 0.000 0.175 215 G C 0.317 175.224 174.900 0.011 0.000 1.004 215 G CA 0.077 45.178 45.100 0.002 0.000 0.671 215 G HN 1.538 nan 8.290 nan 0.000 0.512 216 A N 0.270 123.094 122.820 0.007 0.000 2.566 216 A HA 0.638 5.034 4.320 0.126 0.000 0.245 216 A C 1.723 179.329 177.584 0.037 0.000 1.056 216 A CA 1.281 53.341 52.037 0.039 0.000 0.757 216 A CB 0.376 19.405 19.000 0.048 0.000 0.979 216 A HN 1.848 nan 8.150 nan 0.000 0.508 217 A N 2.840 125.686 122.820 0.043 0.000 2.066 217 A HA 0.170 4.565 4.320 0.126 0.000 0.218 217 A C 1.267 178.868 177.584 0.027 0.000 1.157 217 A CA 1.364 53.419 52.037 0.030 0.000 0.670 217 A CB -0.033 18.983 19.000 0.027 0.000 0.804 217 A HN 0.817 nan 8.150 nan 0.000 0.453 218 R N -1.018 119.505 120.500 0.038 0.000 2.522 218 R HA 0.598 5.013 4.340 0.126 0.000 0.283 218 R C -2.067 174.255 176.300 0.038 0.000 1.074 218 R CA -0.442 55.674 56.100 0.027 0.000 0.925 218 R CB 1.121 31.434 30.300 0.021 0.000 1.205 218 R HN 0.158 nan 8.270 nan 0.000 0.436 219 I N 6.175 126.755 120.570 0.018 0.000 2.537 219 I HA 0.286 4.532 4.170 0.126 0.000 0.276 219 I C -0.717 175.390 176.117 -0.016 0.000 1.063 219 I CA -0.486 60.825 61.300 0.019 0.000 1.144 219 I CB 1.386 39.392 38.000 0.011 0.000 1.252 219 I HN 0.453 nan 8.210 nan 0.000 0.480 220 I N 4.894 125.448 120.570 -0.026 0.000 2.471 220 I HA 0.388 4.633 4.170 0.126 0.000 0.286 220 I C 0.753 176.806 176.117 -0.107 0.000 1.079 220 I CA 0.373 61.624 61.300 -0.081 0.000 1.398 220 I CB 0.932 38.879 38.000 -0.089 0.000 1.403 220 I HN 0.555 nan 8.210 nan 0.000 0.530 221 A N 6.697 129.431 122.820 -0.143 0.000 2.304 221 A HA 0.794 5.189 4.320 0.126 0.000 0.323 221 A C -0.627 176.860 177.584 -0.162 0.000 1.195 221 A CA -0.554 51.413 52.037 -0.117 0.000 0.826 221 A CB 0.848 19.811 19.000 -0.062 0.000 1.184 221 A HN 0.441 nan 8.150 nan 0.000 0.496 222 V N 2.800 122.613 119.914 -0.168 0.000 2.459 222 V HA 0.644 4.840 4.120 0.126 0.000 0.295 222 V C -0.509 175.652 176.094 0.113 0.000 1.029 222 V CA -0.501 61.717 62.300 -0.138 0.000 0.874 222 V CB 1.557 33.029 31.823 -0.584 0.000 0.985 222 V HN 0.959 nan 8.190 nan 0.000 0.438 223 D N 1.974 122.553 120.400 0.299 0.000 2.745 223 D HA 0.293 5.008 4.640 0.126 0.000 0.221 223 D C 0.459 176.879 176.300 0.199 0.000 1.237 223 D CA -0.443 53.709 54.000 0.254 0.000 0.781 223 D CB 2.387 43.321 40.800 0.224 0.000 1.575 223 D HN 0.488 nan 8.370 nan 0.000 0.482 224 I N 0.125 120.762 120.570 0.112 0.000 2.876 224 I HA 0.163 4.409 4.170 0.126 0.000 0.264 224 I C 0.713 176.805 176.117 -0.042 0.000 1.204 224 I CA 0.212 61.553 61.300 0.068 0.000 1.485 224 I CB -0.043 38.006 38.000 0.081 0.000 1.103 224 I HN 0.004 nan 8.210 nan 0.000 0.446 225 N N 3.002 121.646 118.700 -0.092 0.000 2.469 225 N HA 0.076 4.891 4.740 0.126 0.000 0.239 225 N C 0.953 176.205 175.510 -0.430 0.000 1.053 225 N CA -0.290 52.660 53.050 -0.165 0.000 0.937 225 N CB 0.741 39.181 38.487 -0.079 0.000 1.163 225 N HN 0.382 nan 8.380 nan 0.000 0.509 226 K N 1.717 121.802 120.400 -0.524 0.000 2.280 226 K HA -0.105 4.290 4.320 0.126 0.000 0.202 226 K C -0.035 176.199 176.600 -0.611 0.000 1.047 226 K CA 0.921 56.661 56.287 -0.912 0.000 0.942 226 K CB 0.228 32.467 32.500 -0.436 0.000 0.739 226 K HN 0.357 nan 8.250 nan 0.000 0.457 227 D N 1.423 121.644 120.400 -0.299 0.000 2.350 227 D HA -0.053 4.662 4.640 0.126 0.000 0.216 227 D C 1.340 177.587 176.300 -0.088 0.000 0.968 227 D CA 0.712 54.628 54.000 -0.140 0.000 0.894 227 D CB 0.206 40.962 40.800 -0.073 0.000 0.909 227 D HN 0.249 nan 8.370 nan 0.000 0.520 228 K N 0.040 120.362 120.400 -0.130 0.000 2.365 228 K HA 0.007 4.402 4.320 0.126 0.000 0.197 228 K C 1.758 178.463 176.600 0.175 0.000 1.042 228 K CA -0.026 56.272 56.287 0.019 0.000 0.987 228 K CB -0.118 32.404 32.500 0.036 0.000 0.779 228 K HN 0.122 nan 8.250 nan 0.000 0.484 229 F N 1.934 121.900 119.950 0.028 0.000 2.120 229 F HA -0.170 4.432 4.527 0.126 0.000 0.300 229 F C 2.516 178.329 175.800 0.021 0.000 1.095 229 F CA 0.796 58.810 58.000 0.023 0.000 1.249 229 F CB -1.374 37.639 39.000 0.021 0.000 0.995 229 F HN 0.014 nan 8.300 nan 0.000 0.480 230 A N -0.557 122.393 122.820 0.216 0.000 1.940 230 A HA -0.238 4.158 4.320 0.126 0.000 0.219 230 A C 2.225 179.865 177.584 0.094 0.000 1.176 230 A CA 1.980 54.091 52.037 0.123 0.000 0.631 230 A CB -0.596 18.457 19.000 0.087 0.000 0.814 230 A HN 0.214 nan 8.150 nan 0.000 0.446 231 K N -0.102 120.356 120.400 0.096 0.000 2.103 231 K HA 0.178 4.574 4.320 0.126 0.000 0.204 231 K C 2.028 178.678 176.600 0.083 0.000 1.052 231 K CA 1.251 57.586 56.287 0.079 0.000 0.945 231 K CB -0.562 31.982 32.500 0.073 0.000 0.722 231 K HN 0.326 nan 8.250 nan 0.000 0.443 232 A N 0.966 123.849 122.820 0.105 0.000 1.902 232 A HA -0.200 4.195 4.320 0.126 0.000 0.217 232 A C 1.968 179.584 177.584 0.054 0.000 1.181 232 A CA 1.776 53.865 52.037 0.087 0.000 0.623 232 A CB -0.396 18.672 19.000 0.115 0.000 0.818 232 A HN 0.281 nan 8.150 nan 0.000 0.443 233 K N -0.753 119.677 120.400 0.050 0.000 2.001 233 K HA -0.181 4.215 4.320 0.126 0.000 0.208 233 K C 2.187 178.807 176.600 0.033 0.000 1.048 233 K CA 1.480 57.783 56.287 0.027 0.000 0.932 233 K CB -0.209 32.307 32.500 0.026 0.000 0.715 233 K HN 0.708 nan 8.250 nan 0.000 0.437 234 E N 1.169 121.395 120.200 0.043 0.000 2.097 234 E HA -0.217 4.208 4.350 0.126 0.000 0.196 234 E C 1.881 178.509 176.600 0.047 0.000 1.000 234 E CA 1.161 57.586 56.400 0.042 0.000 0.804 234 E CB -0.030 29.697 29.700 0.044 0.000 0.740 234 E HN 0.232 nan 8.360 nan 0.000 0.454 235 L N -1.417 119.839 121.223 0.055 0.000 2.395 235 L HA 0.077 4.493 4.340 0.126 0.000 0.218 235 L C 1.775 178.680 176.870 0.058 0.000 1.130 235 L CA 0.842 55.721 54.840 0.066 0.000 0.826 235 L CB 0.268 42.373 42.059 0.077 0.000 0.941 235 L HN 0.509 nan 8.230 nan 0.000 0.451 236 G N -1.579 107.245 108.800 0.040 0.000 3.609 236 G HA2 -0.035 4.001 3.960 0.126 0.000 0.219 236 G HA3 -0.035 4.001 3.960 0.126 0.000 0.219 236 G C 0.332 175.241 174.900 0.014 0.000 0.951 236 G CA -0.076 45.041 45.100 0.030 0.000 0.867 236 G HN 0.264 nan 8.290 nan 0.000 0.478 237 A N 1.050 123.874 122.820 0.007 0.000 2.483 237 A HA 0.537 4.932 4.320 0.126 0.000 0.238 237 A C 1.634 179.206 177.584 -0.020 0.000 1.070 237 A CA 1.637 53.665 52.037 -0.014 0.000 0.770 237 A CB 0.325 19.304 19.000 -0.034 0.000 1.008 237 A HN 1.133 nan 8.150 nan 0.000 0.497 238 T N -0.554 113.983 114.554 -0.029 0.000 3.039 238 T HA 0.295 4.721 4.350 0.126 0.000 0.250 238 T C 0.341 175.010 174.700 -0.052 0.000 1.052 238 T CA 0.871 62.954 62.100 -0.028 0.000 1.125 238 T CB -0.037 68.822 68.868 -0.016 0.000 0.908 238 T HN 0.683 nan 8.240 nan 0.000 0.473 239 E N -0.818 119.333 120.200 -0.083 0.000 2.366 239 E HA 0.630 5.055 4.350 0.126 0.000 0.278 239 E C -1.811 174.659 176.600 -0.217 0.000 0.923 239 E CA -0.726 55.600 56.400 -0.123 0.000 0.761 239 E CB 2.397 32.039 29.700 -0.095 0.000 1.231 239 E HN 0.190 nan 8.360 nan 0.000 0.443 240 C N 2.745 121.829 119.300 -0.360 0.000 2.364 240 C HA 0.680 5.215 4.460 0.126 0.000 0.324 240 C C -0.539 174.036 174.990 -0.691 0.000 1.234 240 C CA -0.711 57.875 59.018 -0.721 0.000 1.417 240 C CB -0.428 26.584 27.740 -1.213 0.000 2.101 240 C HN 0.666 nan 8.230 nan 0.000 0.466 241 I N 1.362 121.673 120.570 -0.430 0.000 2.740 241 I HA 0.681 4.927 4.170 0.126 0.000 0.303 241 I C -0.813 175.402 176.117 0.163 0.000 1.044 241 I CA -0.330 60.919 61.300 -0.085 0.000 1.064 241 I CB 1.829 39.852 38.000 0.038 0.000 1.249 241 I HN 0.480 nan 8.210 nan 0.000 0.433 242 N N 5.136 124.055 118.700 0.365 0.000 2.443 242 N HA 0.472 5.288 4.740 0.126 0.000 0.269 242 N C -2.219 173.508 175.510 0.362 0.000 0.985 242 N CA -2.488 50.811 53.050 0.415 0.000 0.921 242 N CB 2.064 40.784 38.487 0.388 0.000 1.195 242 N HN 0.337 nan 8.380 nan 0.000 0.492 243 P HA -0.176 nan 4.420 nan 0.000 0.218 243 P C 0.396 177.869 177.300 0.288 0.000 1.154 243 P CA 1.612 64.875 63.100 0.271 0.000 0.872 243 P CB 0.279 32.098 31.700 0.198 0.000 0.790 244 Q N -1.299 118.622 119.800 0.202 0.000 2.515 244 Q HA -0.076 4.339 4.340 0.126 0.000 0.214 244 Q C 0.619 176.682 176.000 0.104 0.000 0.971 244 Q CA 0.467 56.354 55.803 0.140 0.000 0.952 244 Q CB -0.302 28.492 28.738 0.095 0.000 0.999 244 Q HN 0.310 nan 8.270 nan 0.000 0.524 245 D N -1.038 119.423 120.400 0.101 0.000 2.360 245 D HA 0.024 4.740 4.640 0.126 0.000 0.210 245 D C -0.586 175.553 176.300 -0.269 0.000 1.047 245 D CA 0.467 54.384 54.000 -0.138 0.000 0.854 245 D CB 0.446 41.055 40.800 -0.318 0.000 0.936 245 D HN 0.151 nan 8.370 nan 0.000 0.514 246 Y N 0.058 120.383 120.300 0.043 0.000 2.509 246 Y HA 0.343 4.969 4.550 0.125 0.000 0.341 246 Y C 1.393 177.312 175.900 0.032 0.000 1.038 246 Y CA -0.892 57.228 58.100 0.035 0.000 1.089 246 Y CB 1.544 40.026 38.460 0.035 0.000 1.241 246 Y HN -0.397 nan 8.280 nan 0.000 0.468 247 K N 0.852 121.367 120.400 0.191 0.000 2.404 247 K HA 0.081 4.476 4.320 0.126 0.000 0.194 247 K C 0.139 176.801 176.600 0.105 0.000 1.023 247 K CA 0.208 56.564 56.287 0.115 0.000 1.094 247 K CB 0.550 33.096 32.500 0.077 0.000 0.841 247 K HN 0.339 nan 8.250 nan 0.000 0.523 248 K N 2.140 122.615 120.400 0.126 0.000 2.345 248 K HA 0.272 4.668 4.320 0.126 0.000 0.255 248 K C -2.896 173.719 176.600 0.024 0.000 0.934 248 K CA -2.208 54.116 56.287 0.061 0.000 0.801 248 K CB 1.563 34.093 32.500 0.051 0.000 1.137 248 K HN -0.287 nan 8.250 nan 0.000 0.424 249 P HA -0.116 nan 4.420 nan 0.000 0.259 249 P C 1.138 178.415 177.300 -0.038 0.000 1.163 249 P CA -0.144 62.956 63.100 -0.000 0.000 0.760 249 P CB 0.257 31.956 31.700 -0.001 0.000 0.762 250 I N 2.623 123.181 120.570 -0.021 0.000 2.229 250 I HA -0.295 3.950 4.170 0.126 0.000 0.250 250 I C 2.294 178.405 176.117 -0.009 0.000 1.096 250 I CA 1.927 63.203 61.300 -0.039 0.000 1.358 250 I CB -0.868 37.198 38.000 0.109 0.000 1.047 250 I HN 0.557 nan 8.210 nan 0.000 0.422 251 Q N 0.379 120.193 119.800 0.023 0.000 2.119 251 Q HA -0.204 4.211 4.340 0.126 0.000 0.201 251 Q C 1.631 177.617 176.000 -0.025 0.000 0.972 251 Q CA 1.185 56.999 55.803 0.019 0.000 0.847 251 Q CB -0.636 28.094 28.738 -0.012 0.000 0.903 251 Q HN 0.434 nan 8.270 nan 0.000 0.433 252 E N 1.095 121.268 120.200 -0.044 0.000 2.047 252 E HA -0.070 4.356 4.350 0.126 0.000 0.191 252 E C 2.432 178.989 176.600 -0.071 0.000 0.987 252 E CA 1.125 57.495 56.400 -0.049 0.000 0.799 252 E CB -0.456 29.219 29.700 -0.041 0.000 0.752 252 E HN 0.227 nan 8.360 nan 0.000 0.449 253 V N 1.657 121.492 119.914 -0.132 0.000 2.282 253 V HA -0.269 3.927 4.120 0.126 0.000 0.249 253 V C 2.573 178.585 176.094 -0.137 0.000 1.057 253 V CA 1.602 63.780 62.300 -0.203 0.000 1.032 253 V CB -0.563 30.954 31.823 -0.509 0.000 0.645 253 V HN 0.205 nan 8.190 nan 0.000 0.447 254 L N -0.906 120.248 121.223 -0.114 0.000 2.083 254 L HA -0.201 4.214 4.340 0.126 0.000 0.209 254 L C 2.582 179.433 176.870 -0.032 0.000 1.083 254 L CA 1.549 56.350 54.840 -0.064 0.000 0.752 254 L CB -0.492 41.550 42.059 -0.028 0.000 0.899 254 L HN 0.256 nan 8.230 nan 0.000 0.433 255 K N 0.295 120.681 120.400 -0.023 0.000 2.057 255 K HA -0.173 4.222 4.320 0.126 0.000 0.207 255 K C 1.967 178.564 176.600 -0.005 0.000 1.049 255 K CA 1.331 57.615 56.287 -0.006 0.000 0.931 255 K CB -0.137 32.357 32.500 -0.011 0.000 0.714 255 K HN 0.296 nan 8.250 nan 0.000 0.440 256 E N -0.025 120.166 120.200 -0.015 0.000 2.153 256 E HA -0.175 4.250 4.350 0.126 0.000 0.194 256 E C 1.857 178.454 176.600 -0.006 0.000 0.988 256 E CA 1.088 57.483 56.400 -0.009 0.000 0.811 256 E CB -0.094 29.601 29.700 -0.010 0.000 0.746 256 E HN 0.297 nan 8.360 nan 0.000 0.466 257 M N 0.565 120.156 119.600 -0.015 0.000 2.492 257 M HA -0.045 4.511 4.480 0.126 0.000 0.262 257 M C 0.919 177.213 176.300 -0.011 0.000 1.090 257 M CA 1.223 56.517 55.300 -0.011 0.000 1.110 257 M CB 0.388 32.974 32.600 -0.023 0.000 1.407 257 M HN 0.018 nan 8.290 nan 0.000 0.470 258 T N -3.959 110.590 114.554 -0.009 0.000 3.337 258 T HA 0.199 4.624 4.350 0.126 0.000 0.299 258 T C 0.011 174.703 174.700 -0.013 0.000 0.998 258 T CA 0.092 62.185 62.100 -0.011 0.000 0.948 258 T CB -0.224 68.638 68.868 -0.011 0.000 1.170 258 T HN 0.467 nan 8.240 nan 0.000 0.508 259 D N 0.560 120.958 120.400 -0.003 0.000 2.705 259 D HA -0.066 4.649 4.640 0.126 0.000 0.240 259 D C 1.257 177.579 176.300 0.036 0.000 1.137 259 D CA 1.861 55.862 54.000 0.001 0.000 0.677 259 D CB -1.385 39.400 40.800 -0.026 0.000 1.049 259 D HN 1.071 nan 8.370 nan 0.000 0.427 260 G N -1.202 107.646 108.800 0.080 0.000 2.339 260 G HA2 0.321 4.357 3.960 0.126 0.000 0.209 260 G HA3 0.321 4.357 3.960 0.126 0.000 0.209 260 G C 1.147 176.166 174.900 0.197 0.000 1.015 260 G CA 0.580 45.804 45.100 0.206 0.000 0.635 260 G HN 1.908 nan 8.290 nan 0.000 0.499 261 G N -1.679 107.189 108.800 0.113 0.000 2.333 261 G HA2 0.548 4.584 3.960 0.126 0.000 0.330 261 G HA3 0.548 4.584 3.960 0.126 0.000 0.330 261 G C -0.016 174.895 174.900 0.019 0.000 1.465 261 G CA 0.421 45.557 45.100 0.060 0.000 0.996 261 G HN 1.851 nan 8.290 nan 0.000 0.655 262 V N -1.452 118.465 119.914 0.005 0.000 3.441 262 V HA 0.602 4.797 4.120 0.126 0.000 0.300 262 V C 1.017 177.063 176.094 -0.081 0.000 1.091 262 V CA 1.273 63.566 62.300 -0.012 0.000 1.099 262 V CB 1.192 33.036 31.823 0.034 0.000 1.138 262 V HN 0.731 nan 8.190 nan 0.000 0.471 263 D N -0.215 120.094 120.400 -0.151 0.000 2.323 263 D HA 0.238 4.953 4.640 0.126 0.000 0.218 263 D C -0.268 175.571 176.300 -0.769 0.000 0.973 263 D CA 0.993 54.722 54.000 -0.452 0.000 0.890 263 D CB 0.077 40.550 40.800 -0.545 0.000 1.011 263 D HN 0.512 nan 8.370 nan 0.000 0.499 264 F N 0.559 120.491 119.950 -0.031 0.000 2.518 264 F HA 0.484 5.086 4.527 0.126 0.000 0.323 264 F C -0.291 175.369 175.800 -0.232 0.000 1.129 264 F CA -1.087 56.816 58.000 -0.162 0.000 0.920 264 F CB 1.983 40.940 39.000 -0.073 0.000 1.160 264 F HN -0.335 nan 8.300 nan 0.000 0.440 265 S N 2.538 118.088 115.700 -0.251 0.000 2.536 265 S HA 0.803 5.348 4.470 0.126 0.000 0.298 265 S C -1.303 173.035 174.600 -0.437 0.000 1.083 265 S CA -0.809 57.326 58.200 -0.108 0.000 0.995 265 S CB 1.568 64.790 63.200 0.037 0.000 1.058 265 S HN 0.342 nan 8.310 nan 0.000 0.488 266 F N 0.935 121.032 119.950 0.245 0.000 2.539 266 F HA 0.435 5.037 4.527 0.125 0.000 0.318 266 F C 0.239 176.184 175.800 0.241 0.000 1.135 266 F CA -0.651 57.469 58.000 0.199 0.000 0.915 266 F CB 1.534 40.624 39.000 0.151 0.000 1.176 266 F HN 0.461 nan 8.300 nan 0.000 0.440 267 E N 3.216 123.586 120.200 0.283 0.000 2.081 267 E HA 0.414 4.840 4.350 0.126 0.000 0.276 267 E C -0.940 175.782 176.600 0.203 0.000 0.950 267 E CA -0.221 56.294 56.400 0.192 0.000 0.776 267 E CB 1.570 31.308 29.700 0.062 0.000 1.094 267 E HN 0.488 nan 8.360 nan 0.000 0.402 268 V N 6.830 126.871 119.914 0.211 0.000 2.727 268 V HA 0.262 4.457 4.120 0.126 0.000 0.336 268 V C 0.741 176.899 176.094 0.108 0.000 1.228 268 V CA -0.078 62.312 62.300 0.151 0.000 1.270 268 V CB -0.404 31.508 31.823 0.148 0.000 1.486 268 V HN 0.611 nan 8.190 nan 0.000 0.638 269 I N 0.343 120.965 120.570 0.088 0.000 3.664 269 I HA 0.581 4.826 4.170 0.126 0.000 0.251 269 I C 1.868 177.991 176.117 0.011 0.000 1.134 269 I CA 0.840 62.166 61.300 0.043 0.000 1.520 269 I CB 0.705 38.757 38.000 0.086 0.000 1.638 269 I HN 0.418 nan 8.210 nan 0.000 0.431 270 G N 1.171 109.989 108.800 0.030 0.000 2.367 270 G HA2 -0.113 3.922 3.960 0.126 0.000 0.181 270 G HA3 -0.113 3.922 3.960 0.126 0.000 0.181 270 G C 0.171 175.072 174.900 0.000 0.000 1.000 270 G CA -0.628 44.482 45.100 0.016 0.000 0.693 270 G HN 0.148 nan 8.290 nan 0.000 0.480 271 R N 0.294 120.803 120.500 0.015 0.000 2.531 271 R HA 0.645 5.060 4.340 0.126 0.000 0.273 271 R C 1.538 177.839 176.300 0.002 0.000 1.070 271 R CA -0.490 55.617 56.100 0.012 0.000 1.112 271 R CB 0.909 31.226 30.300 0.029 0.000 1.049 271 R HN 0.128 nan 8.270 nan 0.000 0.508 272 L N 1.373 122.598 121.223 0.003 0.000 2.093 272 L HA -0.200 4.215 4.340 0.126 0.000 0.208 272 L C 1.841 178.711 176.870 -0.001 0.000 1.085 272 L CA 1.225 56.070 54.840 0.008 0.000 0.755 272 L CB -0.524 41.542 42.059 0.011 0.000 0.904 272 L HN 0.775 nan 8.230 nan 0.000 0.435 273 D N -0.669 119.728 120.400 -0.006 0.000 2.178 273 D HA -0.183 4.532 4.640 0.126 0.000 0.201 273 D C 1.846 178.109 176.300 -0.061 0.000 0.980 273 D CA 1.896 55.885 54.000 -0.019 0.000 0.842 273 D CB -0.743 40.059 40.800 0.002 0.000 0.948 273 D HN 0.357 nan 8.370 nan 0.000 0.472 274 T N -2.024 112.484 114.554 -0.076 0.000 3.043 274 T HA 0.097 4.522 4.350 0.126 0.000 0.263 274 T C 2.173 176.710 174.700 -0.271 0.000 1.094 274 T CA 0.369 62.351 62.100 -0.197 0.000 1.127 274 T CB -0.287 68.522 68.868 -0.098 0.000 0.905 274 T HN 0.064 nan 8.240 nan 0.000 0.490 275 M N 0.101 119.635 119.600 -0.110 0.000 2.132 275 M HA 0.070 4.625 4.480 0.126 0.000 0.263 275 M C 2.499 178.765 176.300 -0.057 0.000 1.065 275 M CA 1.260 56.546 55.300 -0.023 0.000 1.122 275 M CB -0.406 32.254 32.600 0.099 0.000 1.365 275 M HN 0.153 nan 8.290 nan 0.000 0.411 276 M N 0.257 119.811 119.600 -0.076 0.000 2.067 276 M HA -0.137 4.419 4.480 0.126 0.000 0.260 276 M C 2.497 178.675 176.300 -0.204 0.000 1.069 276 M CA 2.012 57.233 55.300 -0.132 0.000 1.117 276 M CB -1.122 31.426 32.600 -0.087 0.000 1.334 276 M HN 0.329 nan 8.290 nan 0.000 0.407 277 A N -1.063 121.622 122.820 -0.224 0.000 1.978 277 A HA -0.179 4.217 4.320 0.126 0.000 0.220 277 A C 2.421 179.803 177.584 -0.336 0.000 1.170 277 A CA 2.318 54.208 52.037 -0.244 0.000 0.636 277 A CB -0.933 17.920 19.000 -0.245 0.000 0.810 277 A HN 0.536 nan 8.150 nan 0.000 0.448 278 S N -1.250 114.137 115.700 -0.522 0.000 2.402 278 S HA -0.074 4.471 4.470 0.126 0.000 0.229 278 S C 1.820 176.280 174.600 -0.233 0.000 1.021 278 S CA 1.290 59.248 58.200 -0.403 0.000 0.974 278 S CB -0.352 62.611 63.200 -0.395 0.000 0.800 278 S HN 0.459 nan 8.310 nan 0.000 0.484 279 L N 1.511 122.540 121.223 -0.323 0.000 2.068 279 L HA 0.247 4.662 4.340 0.126 0.000 0.204 279 L C 1.931 178.614 176.870 -0.311 0.000 1.076 279 L CA 1.553 56.121 54.840 -0.454 0.000 0.753 279 L CB -0.612 40.958 42.059 -0.815 0.000 0.910 279 L HN 0.324 nan 8.230 nan 0.000 0.439 280 L N -0.466 120.605 121.223 -0.254 0.000 2.353 280 L HA -0.216 4.199 4.340 0.126 0.000 0.220 280 L C 2.365 179.169 176.870 -0.109 0.000 1.133 280 L CA 1.061 55.796 54.840 -0.175 0.000 0.798 280 L CB -0.757 41.216 42.059 -0.143 0.000 0.922 280 L HN 0.622 nan 8.230 nan 0.000 0.445 281 C N -2.865 116.395 119.300 -0.067 0.000 2.906 281 C HA 0.279 4.814 4.460 0.126 0.000 0.274 281 C C 1.475 176.458 174.990 -0.012 0.000 1.257 281 C CA -1.501 57.516 59.018 -0.001 0.000 1.695 281 C CB -1.750 26.058 27.740 0.113 0.000 1.958 281 C HN 0.571 nan 8.230 nan 0.000 0.619 282 C N 0.557 119.821 119.300 -0.061 0.000 2.364 282 C HA 0.482 5.018 4.460 0.126 0.000 0.356 282 C C 0.588 175.547 174.990 -0.052 0.000 1.201 282 C CA -0.651 58.331 59.018 -0.060 0.000 2.227 282 C CB -0.270 27.404 27.740 -0.109 0.000 2.387 282 C HN 0.677 nan 8.230 nan 0.000 0.546 283 H N 2.326 121.320 119.070 -0.127 0.000 3.107 283 H HA -0.007 4.624 4.556 0.125 0.000 0.301 283 H C 1.467 176.725 175.328 -0.117 0.000 0.981 283 H CA 1.563 57.543 56.048 -0.112 0.000 1.443 283 H CB 0.772 30.469 29.762 -0.109 0.000 1.479 283 H HN 1.006 nan 8.280 nan 0.000 0.564 284 E N 3.402 123.375 120.200 -0.377 0.000 2.393 284 E HA -0.169 4.257 4.350 0.126 0.000 0.201 284 E C 0.785 177.256 176.600 -0.214 0.000 1.025 284 E CA 1.208 57.436 56.400 -0.287 0.000 0.856 284 E CB 0.130 29.658 29.700 -0.288 0.000 0.771 284 E HN 0.566 nan 8.360 nan 0.000 0.526 285 A N 0.028 122.744 122.820 -0.174 0.000 2.456 285 A HA 0.250 4.646 4.320 0.126 0.000 0.237 285 A C 1.473 179.076 177.584 0.032 0.000 1.217 285 A CA 0.189 52.206 52.037 -0.035 0.000 0.962 285 A CB 0.347 19.355 19.000 0.014 0.000 1.079 285 A HN 0.570 nan 8.150 nan 0.000 0.536 286 C N -2.738 116.597 119.300 0.057 0.000 3.774 286 C HA 0.568 5.104 4.460 0.126 0.000 0.290 286 C C 0.957 175.869 174.990 -0.130 0.000 2.291 286 C CA -0.409 58.597 59.018 -0.021 0.000 1.609 286 C CB -0.728 27.005 27.740 -0.012 0.000 3.321 286 C HN 0.538 nan 8.230 nan 0.000 0.449 287 G N 0.868 109.593 108.800 -0.124 0.000 2.412 287 G HA2 0.595 4.631 3.960 0.126 0.000 0.318 287 G HA3 0.595 4.631 3.960 0.126 0.000 0.318 287 G C -0.799 173.979 174.900 -0.203 0.000 1.146 287 G CA -0.021 44.949 45.100 -0.216 0.000 0.882 287 G HN 0.295 nan 8.290 nan 0.000 0.501 288 T N 0.395 114.798 114.554 -0.252 0.000 2.840 288 T HA 0.512 4.937 4.350 0.126 0.000 0.287 288 T C -0.309 174.334 174.700 -0.095 0.000 0.991 288 T CA -0.309 61.734 62.100 -0.096 0.000 0.964 288 T CB 1.483 70.371 68.868 0.034 0.000 0.954 288 T HN 0.478 nan 8.240 nan 0.000 0.438 289 S N 2.429 118.109 115.700 -0.032 0.000 2.472 289 S HA 0.759 5.304 4.470 0.126 0.000 0.303 289 S C -0.627 174.035 174.600 0.105 0.000 1.099 289 S CA -0.521 57.663 58.200 -0.027 0.000 1.077 289 S CB 0.641 63.800 63.200 -0.067 0.000 1.031 289 S HN 0.487 nan 8.310 nan 0.000 0.487 290 V N 5.972 125.875 119.914 -0.019 0.000 2.588 290 V HA 0.520 4.715 4.120 0.126 0.000 0.304 290 V C -0.587 175.569 176.094 0.104 0.000 1.042 290 V CA -0.661 61.661 62.300 0.036 0.000 0.877 290 V CB 1.743 33.555 31.823 -0.018 0.000 0.996 290 V HN 0.826 nan 8.190 nan 0.000 0.425 291 I N 4.476 125.096 120.570 0.083 0.000 2.321 291 I HA 0.343 4.589 4.170 0.126 0.000 0.291 291 I C 0.579 176.737 176.117 0.068 0.000 0.998 291 I CA -0.059 61.281 61.300 0.066 0.000 1.227 291 I CB 1.719 39.701 38.000 -0.030 0.000 1.368 291 I HN 0.387 nan 8.210 nan 0.000 0.466 292 V N 4.799 124.778 119.914 0.108 0.000 3.307 292 V HA 0.202 4.397 4.120 0.126 0.000 0.244 292 V C 1.217 177.361 176.094 0.082 0.000 1.196 292 V CA 0.206 62.572 62.300 0.110 0.000 1.132 292 V CB 0.476 32.393 31.823 0.156 0.000 0.875 292 V HN 0.827 nan 8.190 nan 0.000 0.468 293 G N 0.635 109.480 108.800 0.075 0.000 2.483 293 G HA2 0.405 4.440 3.960 0.126 0.000 0.248 293 G HA3 0.405 4.440 3.960 0.126 0.000 0.248 293 G C -0.484 174.439 174.900 0.039 0.000 1.248 293 G CA -0.057 45.081 45.100 0.064 0.000 0.838 293 G HN 0.078 nan 8.290 nan 0.000 0.566 294 V N 5.278 125.231 119.914 0.065 0.000 2.408 294 V HA 0.205 4.401 4.120 0.126 0.000 0.267 294 V C -1.357 174.686 176.094 -0.086 0.000 1.047 294 V CA -1.195 61.110 62.300 0.010 0.000 0.937 294 V CB 1.015 32.888 31.823 0.084 0.000 0.999 294 V HN 0.670 nan 8.190 nan 0.000 0.472 295 P HA 0.290 nan 4.420 nan 0.000 0.272 295 P C -2.731 174.487 177.300 -0.137 0.000 1.240 295 P CA -1.705 61.337 63.100 -0.096 0.000 0.791 295 P CB -0.131 31.528 31.700 -0.068 0.000 0.978 296 P HA 0.104 nan 4.420 nan 0.000 0.268 296 P C -0.302 176.958 177.300 -0.067 0.000 1.204 296 P CA 0.124 63.164 63.100 -0.099 0.000 0.768 296 P CB 0.051 31.717 31.700 -0.056 0.000 0.842 297 A N 3.074 125.861 122.820 -0.055 0.000 2.566 297 A HA 0.165 4.560 4.320 0.126 0.000 0.245 297 A C 1.223 178.793 177.584 -0.024 0.000 1.056 297 A CA 0.852 52.870 52.037 -0.032 0.000 0.757 297 A CB -1.037 17.953 19.000 -0.016 0.000 0.979 297 A HN 0.594 nan 8.150 nan 0.000 0.508 298 S N 0.169 115.855 115.700 -0.023 0.000 3.270 298 S HA -0.187 4.358 4.470 0.126 0.000 0.293 298 S C 0.435 175.025 174.600 -0.017 0.000 1.278 298 S CA 1.704 59.893 58.200 -0.018 0.000 1.038 298 S CB -1.571 61.623 63.200 -0.011 0.000 1.218 298 S HN 0.927 nan 8.310 nan 0.000 0.659 299 Q N 0.795 120.582 119.800 -0.021 0.000 2.260 299 Q HA 0.441 4.857 4.340 0.126 0.000 0.242 299 Q C -0.087 175.904 176.000 -0.014 0.000 0.932 299 Q CA -0.389 55.405 55.803 -0.015 0.000 0.891 299 Q CB 0.540 29.270 28.738 -0.015 0.000 1.222 299 Q HN 0.245 nan 8.270 nan 0.000 0.453 300 N N 1.501 120.197 118.700 -0.005 0.000 2.269 300 N HA 0.466 5.281 4.740 0.126 0.000 0.304 300 N C -1.128 174.391 175.510 0.015 0.000 1.072 300 N CA -0.431 52.619 53.050 0.000 0.000 0.802 300 N CB 1.475 39.963 38.487 0.001 0.000 1.348 300 N HN 0.391 nan 8.380 nan 0.000 0.484 301 L N 0.161 121.403 121.223 0.032 0.000 2.375 301 L HA 0.458 4.873 4.340 0.126 0.000 0.268 301 L C 0.495 177.399 176.870 0.058 0.000 1.058 301 L CA -0.429 54.446 54.840 0.060 0.000 0.803 301 L CB 1.464 43.598 42.059 0.126 0.000 1.212 301 L HN 0.357 nan 8.230 nan 0.000 0.451 302 S N 2.287 118.016 115.700 0.048 0.000 2.733 302 S HA 0.599 5.144 4.470 0.126 0.000 0.307 302 S C -0.701 173.917 174.600 0.031 0.000 1.127 302 S CA -0.587 57.634 58.200 0.034 0.000 1.097 302 S CB 0.414 63.623 63.200 0.015 0.000 1.003 302 S HN 0.405 nan 8.310 nan 0.000 0.477 303 I N 2.418 123.015 120.570 0.045 0.000 2.693 303 I HA 0.657 4.903 4.170 0.126 0.000 0.303 303 I C -0.277 175.840 176.117 -0.002 0.000 1.025 303 I CA -0.863 60.442 61.300 0.010 0.000 1.086 303 I CB 1.612 39.628 38.000 0.027 0.000 1.268 303 I HN 0.386 nan 8.210 nan 0.000 0.440 304 N N 6.423 125.103 118.700 -0.034 0.000 2.408 304 N HA 0.293 5.108 4.740 0.126 0.000 0.257 304 N C -1.672 173.821 175.510 -0.030 0.000 1.064 304 N CA -2.118 50.914 53.050 -0.030 0.000 0.952 304 N CB 1.269 39.730 38.487 -0.043 0.000 1.093 304 N HN 0.512 nan 8.380 nan 0.000 0.490 305 P HA -0.187 nan 4.420 nan 0.000 0.218 305 P C 1.386 178.674 177.300 -0.020 0.000 1.146 305 P CA 0.885 63.984 63.100 -0.002 0.000 0.813 305 P CB 0.268 31.972 31.700 0.008 0.000 0.778 306 M N -0.404 119.177 119.600 -0.031 0.000 2.267 306 M HA -0.099 4.457 4.480 0.126 0.000 0.263 306 M C 1.989 178.253 176.300 -0.060 0.000 1.063 306 M CA 1.497 56.773 55.300 -0.041 0.000 1.090 306 M CB -1.254 31.321 32.600 -0.041 0.000 1.392 306 M HN -0.192 nan 8.290 nan 0.000 0.422 307 L N -1.132 120.043 121.223 -0.080 0.000 2.191 307 L HA -0.214 4.202 4.340 0.126 0.000 0.212 307 L C 2.000 178.802 176.870 -0.114 0.000 1.103 307 L CA 0.952 55.722 54.840 -0.117 0.000 0.769 307 L CB -0.669 41.291 42.059 -0.164 0.000 0.908 307 L HN 0.361 nan 8.230 nan 0.000 0.438 308 L N -1.433 119.744 121.223 -0.076 0.000 2.375 308 L HA -0.089 4.327 4.340 0.126 0.000 0.215 308 L C 2.313 179.161 176.870 -0.037 0.000 1.108 308 L CA -0.014 54.795 54.840 -0.050 0.000 0.830 308 L CB -0.150 41.910 42.059 0.002 0.000 0.959 308 L HN 0.195 nan 8.230 nan 0.000 0.457 309 L N 0.478 121.679 121.223 -0.037 0.000 2.131 309 L HA -0.179 4.236 4.340 0.126 0.000 0.210 309 L C 2.540 179.388 176.870 -0.037 0.000 1.092 309 L CA 2.180 57.002 54.840 -0.030 0.000 0.759 309 L CB -0.565 41.477 42.059 -0.029 0.000 0.903 309 L HN 0.365 nan 8.230 nan 0.000 0.435 310 T N -3.733 110.788 114.554 -0.054 0.000 3.160 310 T HA 0.307 4.733 4.350 0.126 0.000 0.257 310 T C 1.278 175.946 174.700 -0.054 0.000 1.147 310 T CA 0.422 62.487 62.100 -0.059 0.000 1.064 310 T CB -0.116 68.702 68.868 -0.083 0.000 0.949 310 T HN 0.537 nan 8.240 nan 0.000 0.526 311 G N 0.765 109.536 108.800 -0.048 0.000 2.200 311 G HA2 -0.109 3.926 3.960 0.126 0.000 0.145 311 G HA3 -0.109 3.926 3.960 0.126 0.000 0.145 311 G C 0.033 174.905 174.900 -0.047 0.000 1.021 311 G CA -0.815 44.262 45.100 -0.038 0.000 0.720 311 G HN 0.529 nan 8.290 nan 0.000 0.494 312 R N 0.192 120.655 120.500 -0.061 0.000 2.560 312 R HA 0.635 5.051 4.340 0.126 0.000 0.270 312 R C -0.404 175.882 176.300 -0.024 0.000 1.074 312 R CA 0.277 56.334 56.100 -0.072 0.000 1.140 312 R CB 0.756 30.984 30.300 -0.120 0.000 1.073 312 R HN 0.129 nan 8.270 nan 0.000 0.527 313 T N 1.002 115.552 114.554 -0.007 0.000 2.848 313 T HA 0.308 4.733 4.350 0.126 0.000 0.285 313 T C -1.585 173.199 174.700 0.140 0.000 0.995 313 T CA -0.567 61.570 62.100 0.061 0.000 0.970 313 T CB 1.161 70.054 68.868 0.043 0.000 0.976 313 T HN 0.394 nan 8.240 nan 0.000 0.441 314 W N 4.478 125.748 121.300 -0.049 0.000 2.819 314 W HA 0.707 5.443 4.660 0.126 0.000 0.337 314 W C -0.776 175.719 176.519 -0.041 0.000 1.077 314 W CA -1.450 55.863 57.345 -0.053 0.000 1.226 314 W CB 1.244 30.671 29.460 -0.054 0.000 1.419 314 W HN 0.863 nan 8.180 nan 0.000 0.502 315 K N 3.113 123.534 120.400 0.035 0.000 2.755 315 K HA 0.839 5.234 4.320 0.126 0.000 0.294 315 K C -0.770 175.760 176.600 -0.116 0.000 1.060 315 K CA -0.950 55.284 56.287 -0.088 0.000 0.845 315 K CB 1.003 33.500 32.500 -0.005 0.000 1.539 315 K HN 0.683 nan 8.250 nan 0.000 0.379 316 G N -0.680 108.056 108.800 -0.106 0.000 2.645 316 G HA2 0.825 4.860 3.960 0.126 0.000 0.292 316 G HA3 0.825 4.860 3.960 0.126 0.000 0.292 316 G C -1.788 173.080 174.900 -0.052 0.000 1.415 316 G CA -0.465 44.591 45.100 -0.073 0.000 0.785 316 G HN 0.993 nan 8.290 nan 0.000 0.483 317 A N -1.460 121.347 122.820 -0.022 0.000 2.586 317 A HA 0.750 5.145 4.320 0.126 0.000 0.291 317 A C -1.707 175.902 177.584 0.042 0.000 1.062 317 A CA -0.414 51.618 52.037 -0.009 0.000 0.666 317 A CB 1.289 20.302 19.000 0.021 0.000 1.281 317 A HN 1.560 nan 8.150 nan 0.000 0.421 318 V N 1.373 121.331 119.914 0.074 0.000 2.547 318 V HA 0.527 4.722 4.120 0.126 0.000 0.299 318 V C 0.210 176.508 176.094 0.341 0.000 1.040 318 V CA 0.334 62.754 62.300 0.199 0.000 0.913 318 V CB 1.144 33.049 31.823 0.138 0.000 0.992 318 V HN 1.199 nan 8.190 nan 0.000 0.449 319 Y N 3.528 124.032 120.300 0.340 0.000 4.490 319 Y HA -0.262 4.364 4.550 0.126 0.000 0.233 319 Y C 1.464 177.526 175.900 0.270 0.000 1.101 319 Y CA 1.457 59.728 58.100 0.286 0.000 2.010 319 Y CB -1.292 37.202 38.460 0.057 0.000 1.622 319 Y HN 1.221 nan 8.280 nan 0.000 0.675 320 G N -0.545 108.446 108.800 0.319 0.000 2.225 320 G HA2 0.065 4.100 3.960 0.126 0.000 0.267 320 G HA3 0.065 4.100 3.960 0.126 0.000 0.267 320 G C 1.721 176.530 174.900 -0.151 0.000 1.024 320 G CA 1.297 46.464 45.100 0.112 0.000 0.784 320 G HN 2.036 nan 8.290 nan 0.000 0.507 321 G N -2.277 106.498 108.800 -0.041 0.000 2.162 321 G HA2 -0.209 3.827 3.960 0.126 0.000 0.260 321 G HA3 -0.209 3.827 3.960 0.126 0.000 0.260 321 G C 0.316 175.121 174.900 -0.159 0.000 0.976 321 G CA 0.455 45.484 45.100 -0.117 0.000 0.655 321 G HN 1.175 nan 8.290 nan 0.000 0.533 322 F N 1.437 121.379 119.950 -0.013 0.000 2.427 322 F HA 0.433 5.035 4.527 0.126 0.000 0.352 322 F C 1.229 176.957 175.800 -0.120 0.000 1.100 322 F CA -0.292 57.641 58.000 -0.111 0.000 1.191 322 F CB 0.939 39.774 39.000 -0.274 0.000 1.128 322 F HN -0.125 nan 8.300 nan 0.000 0.533 323 K N 2.320 122.800 120.400 0.133 0.000 2.349 323 K HA 0.072 4.467 4.320 0.126 0.000 0.289 323 K C 1.171 177.773 176.600 0.003 0.000 1.064 323 K CA 0.074 56.399 56.287 0.063 0.000 0.947 323 K CB 0.877 33.408 32.500 0.052 0.000 1.007 323 K HN 0.825 nan 8.250 nan 0.000 0.478 324 S N 3.662 119.338 115.700 -0.041 0.000 2.359 324 S HA -0.170 4.375 4.470 0.126 0.000 0.224 324 S C 1.623 176.173 174.600 -0.084 0.000 1.035 324 S CA 0.849 58.974 58.200 -0.125 0.000 1.018 324 S CB -0.011 63.221 63.200 0.054 0.000 0.876 324 S HN 0.513 nan 8.310 nan 0.000 0.448 325 K N 1.043 121.426 120.400 -0.028 0.000 2.211 325 K HA 0.034 4.429 4.320 0.126 0.000 0.203 325 K C 2.128 178.712 176.600 -0.026 0.000 1.050 325 K CA 1.319 57.594 56.287 -0.020 0.000 0.945 325 K CB -0.138 32.358 32.500 -0.006 0.000 0.732 325 K HN 0.654 nan 8.250 nan 0.000 0.451 326 E N -1.153 119.035 120.200 -0.020 0.000 2.166 326 E HA -0.009 4.417 4.350 0.126 0.000 0.192 326 E C 1.994 178.581 176.600 -0.021 0.000 0.967 326 E CA 0.518 56.913 56.400 -0.008 0.000 0.840 326 E CB 0.059 29.768 29.700 0.015 0.000 0.795 326 E HN 0.281 nan 8.360 nan 0.000 0.470 327 G N 1.775 110.552 108.800 -0.039 0.000 2.394 327 G HA2 -0.170 3.866 3.960 0.126 0.000 0.215 327 G HA3 -0.170 3.866 3.960 0.126 0.000 0.215 327 G C 1.537 176.266 174.900 -0.286 0.000 1.165 327 G CA 0.366 45.407 45.100 -0.098 0.000 0.784 327 G HN 0.028 nan 8.290 nan 0.000 0.535 328 I N 2.330 122.725 120.570 -0.291 0.000 2.179 328 I HA -0.066 4.179 4.170 0.126 0.000 0.242 328 I C 0.161 176.196 176.117 -0.136 0.000 1.088 328 I CA 0.744 61.889 61.300 -0.258 0.000 1.357 328 I CB -2.127 35.766 38.000 -0.179 0.000 1.051 328 I HN 0.158 nan 8.210 nan 0.000 0.409 329 P HA -0.188 nan 4.420 nan 0.000 0.216 329 P C 1.532 178.814 177.300 -0.029 0.000 1.150 329 P CA 1.698 64.771 63.100 -0.045 0.000 0.837 329 P CB -0.108 31.574 31.700 -0.030 0.000 0.786 330 K N -0.345 120.039 120.400 -0.026 0.000 2.057 330 K HA -0.035 4.360 4.320 0.126 0.000 0.206 330 K C 2.418 179.035 176.600 0.028 0.000 1.050 330 K CA 0.933 57.226 56.287 0.009 0.000 0.935 330 K CB -0.636 31.885 32.500 0.034 0.000 0.715 330 K HN 0.138 nan 8.250 nan 0.000 0.439 331 L N 0.779 122.005 121.223 0.004 0.000 2.141 331 L HA -0.166 4.250 4.340 0.126 0.000 0.209 331 L C 2.265 179.220 176.870 0.140 0.000 1.094 331 L CA 0.706 55.611 54.840 0.108 0.000 0.763 331 L CB -0.227 41.839 42.059 0.011 0.000 0.908 331 L HN -0.014 nan 8.230 nan 0.000 0.437 332 V N -0.278 119.660 119.914 0.040 0.000 2.358 332 V HA -0.279 3.916 4.120 0.126 0.000 0.246 332 V C 2.703 178.820 176.094 0.039 0.000 1.047 332 V CA 1.714 64.029 62.300 0.026 0.000 1.035 332 V CB -0.836 30.970 31.823 -0.029 0.000 0.658 332 V HN 0.489 nan 8.190 nan 0.000 0.452 333 A N 0.161 122.987 122.820 0.010 0.000 1.908 333 A HA -0.274 4.122 4.320 0.126 0.000 0.218 333 A C 1.939 179.486 177.584 -0.062 0.000 1.181 333 A CA 2.162 54.192 52.037 -0.013 0.000 0.627 333 A CB -0.710 18.285 19.000 -0.009 0.000 0.818 333 A HN 0.541 nan 8.150 nan 0.000 0.445 334 D N -1.169 119.184 120.400 -0.080 0.000 2.149 334 D HA -0.145 4.570 4.640 0.126 0.000 0.198 334 D C 1.520 177.486 176.300 -0.557 0.000 0.990 334 D CA 1.177 55.046 54.000 -0.220 0.000 0.839 334 D CB -0.439 40.303 40.800 -0.096 0.000 0.948 334 D HN 0.511 nan 8.370 nan 0.000 0.460 335 F N 0.872 120.368 119.950 -0.757 0.000 2.102 335 F HA -0.188 4.415 4.527 0.127 0.000 0.298 335 F C 2.182 177.722 175.800 -0.433 0.000 1.105 335 F CA 1.195 58.699 58.000 -0.828 0.000 1.239 335 F CB -0.095 38.652 39.000 -0.423 0.000 0.991 335 F HN -0.172 nan 8.300 nan 0.000 0.474 336 M N 0.149 119.677 119.600 -0.119 0.000 2.213 336 M HA -0.111 4.444 4.480 0.126 0.000 0.263 336 M C 2.091 178.269 176.300 -0.202 0.000 1.062 336 M CA 1.513 56.749 55.300 -0.106 0.000 1.105 336 M CB -1.710 30.879 32.600 -0.018 0.000 1.385 336 M HN 0.312 nan 8.290 nan 0.000 0.417 337 A N -0.531 122.152 122.820 -0.229 0.000 2.337 337 A HA 0.070 4.465 4.320 0.126 0.000 0.227 337 A C 0.852 178.281 177.584 -0.259 0.000 1.259 337 A CA -0.021 51.896 52.037 -0.200 0.000 0.870 337 A CB -0.347 18.565 19.000 -0.148 0.000 0.927 337 A HN 0.485 nan 8.150 nan 0.000 0.497 338 K N -0.631 119.533 120.400 -0.393 0.000 3.020 338 K HA -0.219 4.176 4.320 0.126 0.000 0.266 338 K C 0.528 176.914 176.600 -0.356 0.000 1.067 338 K CA 1.231 57.264 56.287 -0.423 0.000 0.780 338 K CB -1.282 31.049 32.500 -0.282 0.000 1.220 338 K HN 0.668 nan 8.250 nan 0.000 0.483 339 K N -0.116 120.036 120.400 -0.413 0.000 2.365 339 K HA -0.060 4.335 4.320 0.126 0.000 0.199 339 K C 0.751 177.270 176.600 -0.137 0.000 1.045 339 K CA 1.196 57.340 56.287 -0.239 0.000 0.962 339 K CB -0.059 32.338 32.500 -0.172 0.000 0.759 339 K HN 0.320 nan 8.250 nan 0.000 0.469 340 F N -2.990 116.869 119.950 -0.152 0.000 2.779 340 F HA 0.533 5.135 4.527 0.125 0.000 0.316 340 F C -0.887 174.776 175.800 -0.228 0.000 1.164 340 F CA -1.633 56.286 58.000 -0.135 0.000 0.924 340 F CB 1.224 40.140 39.000 -0.139 0.000 1.348 340 F HN -0.363 nan 8.300 nan 0.000 0.467 341 S N 0.206 116.015 115.700 0.182 0.000 2.536 341 S HA 0.679 5.225 4.470 0.126 0.000 0.287 341 S C -0.532 174.182 174.600 0.190 0.000 1.101 341 S CA -0.690 57.557 58.200 0.078 0.000 0.950 341 S CB 1.527 64.725 63.200 -0.004 0.000 1.056 341 S HN 0.828 nan 8.310 nan 0.000 0.481 342 L N 2.764 124.151 121.223 0.273 0.000 2.640 342 L HA 0.259 4.674 4.340 0.126 0.000 0.230 342 L C 1.006 177.947 176.870 0.119 0.000 1.123 342 L CA 0.074 55.012 54.840 0.163 0.000 0.900 342 L CB -0.081 42.063 42.059 0.142 0.000 1.146 342 L HN 0.575 nan 8.230 nan 0.000 0.484 343 D N 1.369 121.837 120.400 0.113 0.000 2.133 343 D HA -0.208 4.507 4.640 0.126 0.000 0.195 343 D C 2.224 178.555 176.300 0.052 0.000 0.997 343 D CA 1.561 55.603 54.000 0.071 0.000 0.840 343 D CB 0.066 40.897 40.800 0.050 0.000 0.947 343 D HN 0.296 nan 8.370 nan 0.000 0.452 344 A N -0.163 122.691 122.820 0.057 0.000 2.121 344 A HA -0.028 4.368 4.320 0.126 0.000 0.218 344 A C 2.090 179.705 177.584 0.052 0.000 1.154 344 A CA 0.607 52.672 52.037 0.048 0.000 0.679 344 A CB -0.449 18.584 19.000 0.056 0.000 0.795 344 A HN 0.231 nan 8.150 nan 0.000 0.458 345 L N -0.947 120.315 121.223 0.066 0.000 2.307 345 L HA 0.171 4.586 4.340 0.126 0.000 0.211 345 L C 0.226 177.129 176.870 0.055 0.000 1.099 345 L CA 0.331 55.213 54.840 0.070 0.000 0.816 345 L CB -0.096 42.020 42.059 0.095 0.000 0.952 345 L HN 0.236 nan 8.230 nan 0.000 0.455 346 I N 0.620 121.216 120.570 0.043 0.000 2.269 346 I HA -0.009 4.236 4.170 0.126 0.000 0.293 346 I C 1.312 177.434 176.117 0.008 0.000 1.106 346 I CA -0.045 61.274 61.300 0.032 0.000 1.248 346 I CB 1.161 39.177 38.000 0.026 0.000 1.444 346 I HN 0.096 nan 8.210 nan 0.000 0.497 347 T N 1.076 115.639 114.554 0.015 0.000 3.065 347 T HA 0.187 4.612 4.350 0.126 0.000 0.252 347 T C 0.626 175.156 174.700 -0.283 0.000 1.099 347 T CA 0.463 62.501 62.100 -0.103 0.000 1.063 347 T CB -0.033 68.802 68.868 -0.055 0.000 0.948 347 T HN 0.433 nan 8.240 nan 0.000 0.506 348 H N -0.473 118.580 119.070 -0.027 0.000 3.046 348 H HA 0.586 5.217 4.556 0.126 0.000 0.363 348 H C -1.728 173.576 175.328 -0.040 0.000 1.203 348 H CA -0.796 55.231 56.048 -0.036 0.000 1.169 348 H CB 2.465 32.197 29.762 -0.050 0.000 1.851 348 H HN -0.013 nan 8.280 nan 0.000 0.546 349 V N 3.527 123.492 119.914 0.084 0.000 2.577 349 V HA 0.359 4.554 4.120 0.126 0.000 0.303 349 V C -0.802 175.301 176.094 0.014 0.000 1.042 349 V CA -0.613 61.704 62.300 0.028 0.000 0.872 349 V CB 2.028 33.858 31.823 0.012 0.000 0.998 349 V HN 0.374 nan 8.190 nan 0.000 0.423 350 L N 6.595 127.804 121.223 -0.024 0.000 2.376 350 L HA 0.755 5.170 4.340 0.126 0.000 0.258 350 L C -2.467 174.354 176.870 -0.083 0.000 1.013 350 L CA -1.707 53.102 54.840 -0.053 0.000 0.822 350 L CB 3.114 45.125 42.059 -0.080 0.000 1.388 350 L HN 0.400 nan 8.230 nan 0.000 0.413 351 P HA 0.066 nan 4.420 nan 0.000 0.276 351 P C 0.754 177.945 177.300 -0.182 0.000 1.244 351 P CA -0.317 62.715 63.100 -0.114 0.000 0.801 351 P CB 0.597 32.249 31.700 -0.079 0.000 1.006 352 F N 2.193 121.852 119.950 -0.485 0.000 2.147 352 F HA -0.235 4.359 4.527 0.111 0.000 0.301 352 F C 1.704 177.269 175.800 -0.391 0.000 1.084 352 F CA 2.004 59.614 58.000 -0.651 0.000 1.268 352 F CB -0.874 37.442 39.000 -1.139 0.000 1.009 352 F HN 0.243 nan 8.300 nan 0.000 0.486 353 E N 0.389 120.293 120.200 -0.494 0.000 2.209 353 E HA -0.162 4.263 4.350 0.126 0.000 0.196 353 E C 1.634 178.021 176.600 -0.356 0.000 0.993 353 E CA 1.231 57.343 56.400 -0.480 0.000 0.819 353 E CB -0.334 29.220 29.700 -0.244 0.000 0.745 353 E HN 0.389 nan 8.360 nan 0.000 0.477 354 K N 0.410 120.649 120.400 -0.267 0.000 2.551 354 K HA 0.132 4.527 4.320 0.126 0.000 0.204 354 K C 1.517 178.001 176.600 -0.193 0.000 1.033 354 K CA -0.150 56.024 56.287 -0.189 0.000 1.187 354 K CB -0.068 32.353 32.500 -0.133 0.000 0.900 354 K HN 0.195 nan 8.250 nan 0.000 0.499 355 I N 1.262 121.659 120.570 -0.288 0.000 2.194 355 I HA -0.392 3.853 4.170 0.126 0.000 0.246 355 I C 1.416 177.522 176.117 -0.018 0.000 1.093 355 I CA 1.516 62.668 61.300 -0.247 0.000 1.355 355 I CB 0.068 37.763 38.000 -0.509 0.000 1.046 355 I HN 0.327 nan 8.210 nan 0.000 0.413 356 N N 0.560 119.250 118.700 -0.017 0.000 2.364 356 N HA -0.240 4.575 4.740 0.126 0.000 0.183 356 N C 1.672 177.243 175.510 0.102 0.000 1.022 356 N CA 1.285 54.397 53.050 0.103 0.000 0.883 356 N CB -0.226 38.295 38.487 0.057 0.000 0.965 356 N HN 0.603 nan 8.380 nan 0.000 0.438 357 E N 0.468 120.676 120.200 0.013 0.000 2.076 357 E HA -0.049 4.376 4.350 0.126 0.000 0.190 357 E C 1.982 178.551 176.600 -0.052 0.000 0.979 357 E CA 0.661 57.050 56.400 -0.018 0.000 0.807 357 E CB -0.105 29.562 29.700 -0.056 0.000 0.761 357 E HN 0.282 nan 8.360 nan 0.000 0.454 358 G N 0.470 109.219 108.800 -0.085 0.000 2.469 358 G HA2 -0.274 3.762 3.960 0.126 0.000 0.219 358 G HA3 -0.274 3.762 3.960 0.126 0.000 0.219 358 G C 1.229 175.966 174.900 -0.271 0.000 1.150 358 G CA 0.720 45.696 45.100 -0.207 0.000 0.763 358 G HN 0.241 nan 8.290 nan 0.000 0.561 359 F N 1.028 120.887 119.950 -0.151 0.000 2.365 359 F HA 0.055 4.659 4.527 0.129 0.000 0.300 359 F C 2.338 178.033 175.800 -0.175 0.000 1.090 359 F CA 1.125 59.030 58.000 -0.159 0.000 1.408 359 F CB 0.155 39.169 39.000 0.024 0.000 1.060 359 F HN 0.086 nan 8.300 nan 0.000 0.534 360 D N -0.122 120.337 120.400 0.098 0.000 2.194 360 D HA -0.028 4.687 4.640 0.126 0.000 0.204 360 D C 2.336 178.618 176.300 -0.030 0.000 0.964 360 D CA 0.794 54.862 54.000 0.115 0.000 0.846 360 D CB -0.120 40.734 40.800 0.091 0.000 0.962 360 D HN 0.263 nan 8.370 nan 0.000 0.490 361 L N 0.407 121.544 121.223 -0.143 0.000 2.275 361 L HA -0.110 4.305 4.340 0.126 0.000 0.215 361 L C 2.228 178.977 176.870 -0.202 0.000 1.119 361 L CA 0.235 54.955 54.840 -0.200 0.000 0.790 361 L CB -0.084 41.750 42.059 -0.376 0.000 0.919 361 L HN 0.055 nan 8.230 nan 0.000 0.443 362 L N -0.879 120.168 121.223 -0.294 0.000 2.162 362 L HA -0.104 4.311 4.340 0.126 0.000 0.205 362 L C 2.289 178.996 176.870 -0.272 0.000 1.086 362 L CA 1.779 56.424 54.840 -0.325 0.000 0.778 362 L CB -0.522 41.228 42.059 -0.515 0.000 0.928 362 L HN 0.206 nan 8.230 nan 0.000 0.446 363 H N -1.417 117.632 119.070 -0.035 0.000 2.491 363 H HA -0.013 4.618 4.556 0.124 0.000 0.290 363 H C 1.961 177.294 175.328 0.008 0.000 1.050 363 H CA 1.062 57.111 56.048 0.003 0.000 1.309 363 H CB 0.075 29.849 29.762 0.021 0.000 1.392 363 H HN 0.500 nan 8.280 nan 0.000 0.554 364 S N -0.894 114.849 115.700 0.071 0.000 2.556 364 S HA 0.169 4.714 4.470 0.126 0.000 0.216 364 S C 1.710 176.324 174.600 0.022 0.000 0.970 364 S CA 0.119 58.346 58.200 0.045 0.000 0.912 364 S CB 0.348 63.564 63.200 0.027 0.000 0.790 364 S HN 0.572 nan 8.310 nan 0.000 0.504 365 G N 2.253 111.059 108.800 0.009 0.000 2.273 365 G HA2 -0.255 3.780 3.960 0.126 0.000 0.280 365 G HA3 -0.255 3.780 3.960 0.126 0.000 0.280 365 G C 0.653 175.560 174.900 0.010 0.000 1.047 365 G CA 0.525 45.631 45.100 0.010 0.000 0.869 365 G HN 0.457 nan 8.290 nan 0.000 0.502 366 K N -0.339 120.065 120.400 0.007 0.000 2.354 366 K HA 0.187 4.582 4.320 0.126 0.000 0.194 366 K C 1.392 178.064 176.600 0.119 0.000 1.038 366 K CA 1.008 57.324 56.287 0.047 0.000 1.052 366 K CB 0.554 33.078 32.500 0.040 0.000 0.861 366 K HN 0.787 nan 8.250 nan 0.000 0.535 367 S N -0.752 114.983 115.700 0.057 0.000 2.677 367 S HA 0.608 5.154 4.470 0.126 0.000 0.304 367 S C 0.915 175.554 174.600 0.065 0.000 1.108 367 S CA -0.905 57.368 58.200 0.122 0.000 0.944 367 S CB 1.658 64.826 63.200 -0.054 0.000 1.127 367 S HN -0.069 nan 8.310 nan 0.000 0.511 368 I N -0.358 120.260 120.570 0.080 0.000 4.791 368 I HA 0.361 4.606 4.170 0.126 0.000 0.235 368 I C 0.343 176.480 176.117 0.034 0.000 1.007 368 I CA -0.526 60.806 61.300 0.054 0.000 1.764 368 I CB 0.119 38.157 38.000 0.062 0.000 1.526 368 I HN 0.345 nan 8.210 nan 0.000 0.462 369 R N 1.411 121.937 120.500 0.044 0.000 2.494 369 R HA 0.462 4.878 4.340 0.126 0.000 0.305 369 R C -1.135 175.184 176.300 0.032 0.000 0.959 369 R CA -0.321 55.787 56.100 0.013 0.000 0.864 369 R CB 1.686 31.997 30.300 0.019 0.000 1.159 369 R HN 0.176 nan 8.270 nan 0.000 0.446 370 T N 2.272 116.807 114.554 -0.032 0.000 2.795 370 T HA 0.374 4.799 4.350 0.126 0.000 0.282 370 T C -0.140 174.529 174.700 -0.052 0.000 0.980 370 T CA -0.382 61.695 62.100 -0.039 0.000 1.012 370 T CB 1.404 70.168 68.868 -0.172 0.000 0.936 370 T HN 0.122 nan 8.240 nan 0.000 0.457 371 V N 5.371 125.274 119.914 -0.018 0.000 2.384 371 V HA 0.425 4.621 4.120 0.126 0.000 0.287 371 V C -0.147 175.927 176.094 -0.032 0.000 1.020 371 V CA -0.882 61.411 62.300 -0.013 0.000 0.850 371 V CB 1.314 33.142 31.823 0.009 0.000 0.987 371 V HN 0.720 nan 8.190 nan 0.000 0.436 372 L N 5.086 126.283 121.223 -0.045 0.000 2.276 372 L HA 0.565 4.980 4.340 0.126 0.000 0.286 372 L C 0.627 177.456 176.870 -0.069 0.000 1.061 372 L CA -0.170 54.608 54.840 -0.104 0.000 0.807 372 L CB 1.482 43.439 42.059 -0.170 0.000 1.177 372 L HN 0.758 nan 8.230 nan 0.000 0.429 373 T N -0.847 113.653 114.554 -0.091 0.000 2.902 373 T HA 0.679 5.105 4.350 0.126 0.000 0.283 373 T C -0.336 174.303 174.700 -0.102 0.000 1.009 373 T CA -0.579 61.517 62.100 -0.006 0.000 1.051 373 T CB 1.465 70.341 68.868 0.014 0.000 0.999 373 T HN 0.098 nan 8.240 nan 0.000 0.474 374 F N 0.000 119.934 119.950 -0.027 0.000 2.286 374 F HA 0.000 4.597 4.527 0.117 0.000 0.279 374 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 374 F CB 0.000 38.902 39.000 -0.164 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574