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 1u3v_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD 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 0.000 174.577 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 T N 0.877 115.400 114.554 -0.052 0.000 2.964 2 T HA 0.522 4.960 4.350 0.146 0.000 0.249 2 T C 0.908 175.563 174.700 -0.076 0.000 1.000 2 T CA 0.589 62.637 62.100 -0.086 0.000 0.992 2 T CB -0.088 68.689 68.868 -0.151 0.000 1.087 2 T HN 1.133 nan 8.240 nan 0.000 0.489 3 A N 1.168 123.956 122.820 -0.052 0.000 2.566 3 A HA 0.491 4.899 4.320 0.146 0.000 0.245 3 A C 1.793 179.351 177.584 -0.043 0.000 1.056 3 A CA 0.524 52.535 52.037 -0.044 0.000 0.757 3 A CB -1.233 17.749 19.000 -0.031 0.000 0.979 3 A HN 1.621 nan 8.150 nan 0.000 0.508 4 G N 1.903 110.675 108.800 -0.046 0.000 2.179 4 G HA2 -0.246 3.802 3.960 0.146 0.000 0.260 4 G HA3 -0.246 3.802 3.960 0.146 0.000 0.260 4 G C 0.260 175.135 174.900 -0.042 0.000 0.977 4 G CA 0.999 46.074 45.100 -0.042 0.000 0.641 4 G HN 0.886 nan 8.290 nan 0.000 0.533 5 K N -0.286 120.083 120.400 -0.051 0.000 2.281 5 K HA 0.663 5.070 4.320 0.146 0.000 0.242 5 K C 0.207 176.771 176.600 -0.060 0.000 0.971 5 K CA -0.996 55.261 56.287 -0.049 0.000 0.834 5 K CB 2.643 35.114 32.500 -0.048 0.000 1.181 5 K HN 0.011 nan 8.250 nan 0.000 0.435 6 V N 2.809 122.695 119.914 -0.046 0.000 2.637 6 V HA 0.104 4.312 4.120 0.146 0.000 0.296 6 V C 0.315 176.371 176.094 -0.064 0.000 1.046 6 V CA 0.023 62.297 62.300 -0.043 0.000 1.066 6 V CB 0.243 32.056 31.823 -0.018 0.000 0.968 6 V HN 0.540 nan 8.190 nan 0.000 0.483 7 I N 4.368 124.886 120.570 -0.087 0.000 2.359 7 I HA 0.378 4.636 4.170 0.146 0.000 0.294 7 I C 0.048 176.138 176.117 -0.046 0.000 0.987 7 I CA -0.714 60.505 61.300 -0.136 0.000 1.225 7 I CB 1.636 39.440 38.000 -0.327 0.000 1.366 7 I HN 0.508 nan 8.210 nan 0.000 0.466 8 K N 6.779 127.165 120.400 -0.023 0.000 2.234 8 K HA 0.543 4.951 4.320 0.146 0.000 0.277 8 K C -0.864 175.778 176.600 0.069 0.000 1.038 8 K CA -0.266 56.043 56.287 0.037 0.000 0.888 8 K CB 0.774 33.296 32.500 0.036 0.000 1.091 8 K HN 0.795 nan 8.250 nan 0.000 0.467 9 C N 1.216 120.590 119.300 0.122 0.000 3.336 9 C HA 0.650 5.197 4.460 0.146 0.000 0.339 9 C C -1.370 173.732 174.990 0.187 0.000 1.468 9 C CA -1.292 57.834 59.018 0.181 0.000 1.287 9 C CB 1.163 29.078 27.740 0.292 0.000 1.682 9 C HN 0.612 nan 8.230 nan 0.000 0.451 10 K N 1.107 121.643 120.400 0.226 0.000 2.143 10 K HA 0.815 5.222 4.320 0.146 0.000 0.272 10 K C -0.061 176.733 176.600 0.324 0.000 1.001 10 K CA 0.284 56.725 56.287 0.256 0.000 0.915 10 K CB 1.599 34.278 32.500 0.297 0.000 1.047 10 K HN 1.230 nan 8.250 nan 0.000 0.458 11 A N 0.676 123.671 122.820 0.292 0.000 2.594 11 A HA 0.719 5.127 4.320 0.146 0.000 0.291 11 A C -1.443 176.298 177.584 0.262 0.000 1.105 11 A CA -0.729 51.496 52.037 0.313 0.000 0.694 11 A CB 1.627 20.654 19.000 0.045 0.000 1.291 11 A HN 0.580 nan 8.150 nan 0.000 0.410 12 A N 0.885 123.885 122.820 0.301 0.000 2.294 12 A HA 0.590 4.997 4.320 0.146 0.000 0.316 12 A C -0.468 177.159 177.584 0.072 0.000 1.359 12 A CA -0.301 51.772 52.037 0.061 0.000 0.956 12 A CB -0.248 18.622 19.000 -0.218 0.000 1.155 12 A HN 1.151 nan 8.150 nan 0.000 0.544 13 V N 3.561 123.479 119.914 0.006 0.000 2.439 13 V HA 0.316 4.524 4.120 0.146 0.000 0.282 13 V C -0.187 175.806 176.094 -0.168 0.000 1.039 13 V CA -0.502 61.672 62.300 -0.210 0.000 0.913 13 V CB 1.388 32.877 31.823 -0.556 0.000 0.983 13 V HN 0.772 nan 8.190 nan 0.000 0.460 14 L N 4.499 125.607 121.223 -0.192 0.000 2.262 14 L HA 0.429 4.856 4.340 0.146 0.000 0.288 14 L C -0.032 176.694 176.870 -0.240 0.000 1.035 14 L CA 0.307 55.030 54.840 -0.195 0.000 0.820 14 L CB 0.849 42.794 42.059 -0.190 0.000 1.204 14 L HN 0.735 nan 8.230 nan 0.000 0.424 15 W N 2.440 123.710 121.300 -0.048 0.000 2.576 15 W HA 0.217 4.965 4.660 0.147 0.000 0.275 15 W C 0.397 176.892 176.519 -0.039 0.000 1.241 15 W CA -0.129 57.201 57.345 -0.025 0.000 1.328 15 W CB 0.461 29.908 29.460 -0.021 0.000 1.092 15 W HN 0.400 nan 8.180 nan 0.000 0.586 16 E N -0.775 119.503 120.200 0.129 0.000 2.390 16 E HA 0.273 4.710 4.350 0.146 0.000 0.277 16 E C -0.687 175.887 176.600 -0.043 0.000 0.939 16 E CA -0.916 55.511 56.400 0.045 0.000 0.769 16 E CB 2.595 32.323 29.700 0.047 0.000 1.251 16 E HN -0.259 nan 8.360 nan 0.000 0.450 17 V N -0.464 119.422 119.914 -0.047 0.000 3.096 17 V HA 0.160 4.367 4.120 0.146 0.000 0.306 17 V C 0.334 176.378 176.094 -0.082 0.000 1.088 17 V CA -0.409 61.844 62.300 -0.078 0.000 1.129 17 V CB 0.184 31.977 31.823 -0.050 0.000 1.014 17 V HN 0.803 nan 8.190 nan 0.000 0.486 18 K N -0.158 120.180 120.400 -0.102 0.000 3.069 18 K HA -0.164 4.244 4.320 0.146 0.000 0.267 18 K C -0.168 176.372 176.600 -0.100 0.000 1.082 18 K CA 1.036 57.269 56.287 -0.090 0.000 0.782 18 K CB -1.179 31.285 32.500 -0.058 0.000 1.230 18 K HN 0.824 nan 8.250 nan 0.000 0.488 19 K N -0.061 120.250 120.400 -0.148 0.000 2.385 19 K HA 0.441 4.849 4.320 0.146 0.000 0.248 19 K C -2.655 173.802 176.600 -0.238 0.000 0.955 19 K CA -2.119 54.086 56.287 -0.136 0.000 0.816 19 K CB 1.832 34.281 32.500 -0.085 0.000 1.250 19 K HN -0.252 nan 8.250 nan 0.000 0.434 20 P HA 0.117 nan 4.420 nan 0.000 0.270 20 P C -0.468 176.689 177.300 -0.239 0.000 1.223 20 P CA -0.069 62.910 63.100 -0.200 0.000 0.785 20 P CB 0.267 31.926 31.700 -0.068 0.000 0.923 21 F N -0.195 119.652 119.950 -0.172 0.000 2.450 21 F HA 0.191 4.805 4.527 0.145 0.000 0.339 21 F C 1.428 177.176 175.800 -0.086 0.000 1.146 21 F CA 0.507 58.407 58.000 -0.165 0.000 1.267 21 F CB 0.438 39.275 39.000 -0.272 0.000 1.178 21 F HN 0.104 nan 8.300 nan 0.000 0.585 22 S N 3.890 119.700 115.700 0.183 0.000 2.498 22 S HA 0.450 5.008 4.470 0.146 0.000 0.324 22 S C -0.604 174.062 174.600 0.110 0.000 1.071 22 S CA -0.839 57.462 58.200 0.167 0.000 1.113 22 S CB -0.127 63.278 63.200 0.341 0.000 0.976 22 S HN 0.363 nan 8.310 nan 0.000 0.462 23 I N 6.072 126.658 120.570 0.027 0.000 2.363 23 I HA 0.316 4.574 4.170 0.146 0.000 0.292 23 I C 0.580 176.732 176.117 0.058 0.000 1.075 23 I CA 0.349 61.636 61.300 -0.021 0.000 1.333 23 I CB -0.274 37.644 38.000 -0.137 0.000 1.415 23 I HN 0.796 nan 8.210 nan 0.000 0.502 24 E N 4.607 124.868 120.200 0.102 0.000 2.456 24 E HA 0.403 4.840 4.350 0.146 0.000 0.278 24 E C -1.521 175.156 176.600 0.130 0.000 1.034 24 E CA -0.986 55.488 56.400 0.123 0.000 0.846 24 E CB 1.064 30.866 29.700 0.171 0.000 1.460 24 E HN 0.199 nan 8.360 nan 0.000 0.463 25 D N 1.243 121.717 120.400 0.123 0.000 2.383 25 D HA 0.300 5.027 4.640 0.146 0.000 0.252 25 D C -0.075 176.298 176.300 0.122 0.000 1.166 25 D CA 0.065 54.136 54.000 0.118 0.000 0.879 25 D CB 1.511 42.370 40.800 0.099 0.000 1.164 25 D HN 0.424 nan 8.370 nan 0.000 0.462 26 V N -0.224 119.761 119.914 0.119 0.000 3.126 26 V HA 0.731 4.939 4.120 0.146 0.000 0.314 26 V C -0.584 175.588 176.094 0.131 0.000 1.138 26 V CA -0.999 61.371 62.300 0.117 0.000 1.034 26 V CB 2.296 34.167 31.823 0.079 0.000 1.075 26 V HN 0.198 nan 8.190 nan 0.000 0.442 27 E N 0.652 120.939 120.200 0.146 0.000 2.222 27 E HA 0.733 5.171 4.350 0.146 0.000 0.267 27 E C -1.247 175.455 176.600 0.170 0.000 0.884 27 E CA -0.570 55.903 56.400 0.122 0.000 0.764 27 E CB 2.216 31.967 29.700 0.084 0.000 1.169 27 E HN 0.681 nan 8.360 nan 0.000 0.413 28 V N 2.122 122.105 119.914 0.117 0.000 2.378 28 V HA 0.641 4.848 4.120 0.146 0.000 0.288 28 V C 0.133 176.214 176.094 -0.022 0.000 1.016 28 V CA -1.081 61.261 62.300 0.070 0.000 0.840 28 V CB 1.308 33.202 31.823 0.118 0.000 0.994 28 V HN 0.856 nan 8.190 nan 0.000 0.431 29 A N 8.244 131.032 122.820 -0.054 0.000 2.406 29 A HA 0.617 5.025 4.320 0.146 0.000 0.243 29 A C -1.969 175.576 177.584 -0.066 0.000 1.082 29 A CA -0.904 51.102 52.037 -0.053 0.000 0.786 29 A CB -0.142 18.828 19.000 -0.050 0.000 1.029 29 A HN 0.645 nan 8.150 nan 0.000 0.495 30 P HA 0.214 nan 4.420 nan 0.000 0.272 30 P C -2.697 174.569 177.300 -0.056 0.000 1.230 30 P CA -1.197 61.869 63.100 -0.057 0.000 0.788 30 P CB -0.311 31.358 31.700 -0.051 0.000 0.949 31 P HA 0.156 nan 4.420 nan 0.000 0.271 31 P C -0.069 177.198 177.300 -0.056 0.000 1.216 31 P CA 0.170 63.240 63.100 -0.051 0.000 0.776 31 P CB 0.951 32.627 31.700 -0.040 0.000 0.881 32 K N 1.374 121.742 120.400 -0.053 0.000 2.440 32 K HA 0.493 4.900 4.320 0.146 0.000 0.252 32 K C 0.554 177.106 176.600 -0.080 0.000 1.044 32 K CA -0.719 55.535 56.287 -0.055 0.000 0.962 32 K CB 0.233 32.711 32.500 -0.036 0.000 1.269 32 K HN 0.499 nan 8.250 nan 0.000 0.505 33 A N 0.505 123.260 122.820 -0.109 0.000 2.540 33 A HA 0.056 4.463 4.320 0.146 0.000 0.239 33 A C -0.529 176.964 177.584 -0.153 0.000 1.061 33 A CA 0.325 52.199 52.037 -0.272 0.000 0.758 33 A CB -0.927 17.888 19.000 -0.308 0.000 0.991 33 A HN 0.801 nan 8.150 nan 0.000 0.502 34 Y N -1.049 119.235 120.300 -0.028 0.000 4.490 34 Y HA -0.223 4.415 4.550 0.147 0.000 0.233 34 Y C 0.432 176.311 175.900 -0.034 0.000 1.101 34 Y CA 1.229 59.312 58.100 -0.029 0.000 2.010 34 Y CB -2.064 36.378 38.460 -0.030 0.000 1.622 34 Y HN 0.815 nan 8.280 nan 0.000 0.675 35 E N -0.344 119.878 120.200 0.038 0.000 2.299 35 E HA 0.781 5.219 4.350 0.146 0.000 0.265 35 E C -0.869 175.730 176.600 -0.003 0.000 0.911 35 E CA -1.232 55.176 56.400 0.012 0.000 0.789 35 E CB 2.919 32.610 29.700 -0.015 0.000 1.246 35 E HN -0.058 nan 8.360 nan 0.000 0.427 36 V N 1.750 121.664 119.914 0.001 0.000 2.577 36 V HA 0.371 4.579 4.120 0.146 0.000 0.303 36 V C -0.531 175.569 176.094 0.010 0.000 1.042 36 V CA -0.768 61.534 62.300 0.004 0.000 0.872 36 V CB 1.760 33.588 31.823 0.009 0.000 0.998 36 V HN 0.537 nan 8.190 nan 0.000 0.423 37 R N 4.435 124.945 120.500 0.016 0.000 2.265 37 R HA 0.736 5.163 4.340 0.146 0.000 0.319 37 R C -1.193 175.151 176.300 0.074 0.000 1.006 37 R CA -0.351 55.777 56.100 0.047 0.000 0.880 37 R CB 0.858 31.182 30.300 0.039 0.000 1.077 37 R HN 0.715 nan 8.270 nan 0.000 0.454 38 I N 3.610 124.224 120.570 0.073 0.000 2.474 38 I HA 0.283 4.541 4.170 0.146 0.000 0.294 38 I C -0.225 175.838 176.117 -0.089 0.000 1.005 38 I CA -0.850 60.453 61.300 0.007 0.000 1.113 38 I CB 2.020 39.994 38.000 -0.044 0.000 1.289 38 I HN 0.449 nan 8.210 nan 0.000 0.436 39 K N 6.133 126.410 120.400 -0.204 0.000 2.285 39 K HA 0.344 4.751 4.320 0.146 0.000 0.286 39 K C -0.476 175.806 176.600 -0.530 0.000 1.072 39 K CA -0.708 55.201 56.287 -0.629 0.000 0.913 39 K CB 0.766 33.016 32.500 -0.417 0.000 1.067 39 K HN 0.448 nan 8.250 nan 0.000 0.479 40 M N 4.404 123.552 119.600 -0.753 0.000 2.238 40 M HA 0.012 4.579 4.480 0.146 0.000 0.347 40 M C 0.131 176.036 176.300 -0.657 0.000 1.173 40 M CA 0.311 55.118 55.300 -0.821 0.000 1.147 40 M CB 1.420 33.131 32.600 -1.482 0.000 1.547 40 M HN 0.559 nan 8.290 nan 0.000 0.455 41 V N 2.476 122.209 119.914 -0.302 0.000 3.013 41 V HA 0.554 4.762 4.120 0.146 0.000 0.238 41 V C 0.173 176.394 176.094 0.211 0.000 1.161 41 V CA 0.734 63.018 62.300 -0.027 0.000 1.170 41 V CB 0.336 32.136 31.823 -0.039 0.000 0.917 41 V HN 0.898 nan 8.190 nan 0.000 0.478 42 A N -0.363 122.555 122.820 0.164 0.000 2.574 42 A HA 0.774 5.181 4.320 0.146 0.000 0.297 42 A C -1.592 176.120 177.584 0.213 0.000 1.062 42 A CA -0.342 51.827 52.037 0.220 0.000 0.686 42 A CB 2.167 21.222 19.000 0.091 0.000 1.285 42 A HN 0.028 nan 8.150 nan 0.000 0.403 43 V N 0.829 120.896 119.914 0.254 0.000 2.808 43 V HA 0.731 4.938 4.120 0.146 0.000 0.308 43 V C 0.632 176.821 176.094 0.158 0.000 1.099 43 V CA -0.107 62.330 62.300 0.228 0.000 0.920 43 V CB 2.139 34.213 31.823 0.417 0.000 1.014 43 V HN 1.430 nan 8.190 nan 0.000 0.425 44 G N 3.090 111.941 108.800 0.085 0.000 2.412 44 G HA2 0.692 4.740 3.960 0.146 0.000 0.318 44 G HA3 0.692 4.740 3.960 0.146 0.000 0.318 44 G C -0.676 174.255 174.900 0.051 0.000 1.146 44 G CA -0.622 44.501 45.100 0.039 0.000 0.882 44 G HN 0.635 nan 8.290 nan 0.000 0.501 45 I N 1.176 121.736 120.570 -0.016 0.000 2.301 45 I HA 0.195 4.453 4.170 0.146 0.000 0.292 45 I C 0.288 176.334 176.117 -0.117 0.000 1.046 45 I CA -0.374 60.872 61.300 -0.091 0.000 1.282 45 I CB 0.953 38.718 38.000 -0.392 0.000 1.409 45 I HN 0.340 nan 8.210 nan 0.000 0.484 46 C N 6.416 125.693 119.300 -0.037 0.000 2.391 46 C HA 0.388 4.936 4.460 0.146 0.000 0.339 46 C C 1.911 176.911 174.990 0.016 0.000 1.205 46 C CA -0.669 58.348 59.018 -0.002 0.000 1.937 46 C CB 1.388 29.154 27.740 0.044 0.000 2.341 46 C HN 0.950 nan 8.230 nan 0.000 0.516 47 R N 1.838 122.310 120.500 -0.047 0.000 2.159 47 R HA -0.067 4.361 4.340 0.146 0.000 0.237 47 R C 1.858 177.967 176.300 -0.318 0.000 1.131 47 R CA 2.552 58.553 56.100 -0.165 0.000 0.982 47 R CB -0.869 29.325 30.300 -0.176 0.000 0.868 47 R HN 0.918 nan 8.270 nan 0.000 0.453 48 T N 0.809 115.303 114.554 -0.100 0.000 2.788 48 T HA -0.104 4.334 4.350 0.146 0.000 0.268 48 T C 0.955 175.779 174.700 0.206 0.000 1.044 48 T CA 1.580 63.684 62.100 0.007 0.000 1.139 48 T CB -0.251 68.593 68.868 -0.040 0.000 0.867 48 T HN 0.360 nan 8.240 nan 0.000 0.454 49 D N 1.011 121.625 120.400 0.356 0.000 2.117 49 D HA -0.106 4.622 4.640 0.146 0.000 0.198 49 D C 1.915 178.455 176.300 0.401 0.000 0.982 49 D CA 1.122 55.373 54.000 0.419 0.000 0.828 49 D CB -0.390 40.806 40.800 0.660 0.000 0.967 49 D HN 0.375 nan 8.370 nan 0.000 0.464 50 D N -0.037 120.632 120.400 0.449 0.000 2.178 50 D HA -0.172 4.556 4.640 0.146 0.000 0.201 50 D C 1.823 178.283 176.300 0.268 0.000 0.980 50 D CA 0.955 55.231 54.000 0.460 0.000 0.842 50 D CB 0.066 41.099 40.800 0.387 0.000 0.948 50 D HN 0.149 nan 8.370 nan 0.000 0.472 51 H N -0.662 118.524 119.070 0.194 0.000 2.457 51 H HA -0.046 4.598 4.556 0.145 0.000 0.297 51 H C 2.227 177.590 175.328 0.059 0.000 1.092 51 H CA 0.861 56.977 56.048 0.113 0.000 1.309 51 H CB -0.406 29.418 29.762 0.102 0.000 1.382 51 H HN 0.152 nan 8.280 nan 0.000 0.535 52 V N 0.159 120.156 119.914 0.139 0.000 2.379 52 V HA -0.163 4.045 4.120 0.146 0.000 0.245 52 V C 2.674 178.748 176.094 -0.034 0.000 1.044 52 V CA 1.088 63.385 62.300 -0.005 0.000 1.036 52 V CB -0.543 31.156 31.823 -0.207 0.000 0.664 52 V HN 0.192 nan 8.190 nan 0.000 0.453 53 V N 1.122 121.014 119.914 -0.037 0.000 2.407 53 V HA -0.215 3.993 4.120 0.146 0.000 0.248 53 V C 2.568 178.636 176.094 -0.045 0.000 1.055 53 V CA 2.288 64.519 62.300 -0.116 0.000 1.049 53 V CB -0.865 30.854 31.823 -0.174 0.000 0.662 53 V HN 0.752 nan 8.190 nan 0.000 0.455 54 S N -0.273 115.449 115.700 0.037 0.000 2.527 54 S HA 0.222 4.779 4.470 0.146 0.000 0.222 54 S C 1.709 176.318 174.600 0.015 0.000 0.985 54 S CA 0.878 59.096 58.200 0.031 0.000 0.921 54 S CB 0.433 63.682 63.200 0.082 0.000 0.772 54 S HN 1.199 nan 8.310 nan 0.000 0.529 55 G N 1.719 110.528 108.800 0.015 0.000 2.176 55 G HA2 -0.279 3.768 3.960 0.146 0.000 0.253 55 G HA3 -0.279 3.768 3.960 0.146 0.000 0.253 55 G C 0.793 175.697 174.900 0.006 0.000 0.979 55 G CA 0.276 45.377 45.100 0.002 0.000 0.641 55 G HN 0.483 nan 8.290 nan 0.000 0.530 56 N N -0.579 118.131 118.700 0.017 0.000 2.396 56 N HA 0.084 4.911 4.740 0.146 0.000 0.180 56 N C 0.583 176.069 175.510 -0.040 0.000 1.028 56 N CA 1.054 54.081 53.050 -0.037 0.000 0.893 56 N CB 0.147 38.568 38.487 -0.110 0.000 0.967 56 N HN 0.580 nan 8.380 nan 0.000 0.440 57 L N 0.800 122.041 121.223 0.030 0.000 2.381 57 L HA 0.419 4.846 4.340 0.146 0.000 0.274 57 L C -0.982 175.925 176.870 0.061 0.000 0.988 57 L CA -0.704 54.171 54.840 0.058 0.000 0.824 57 L CB 2.034 44.182 42.059 0.149 0.000 1.263 57 L HN -0.330 nan 8.230 nan 0.000 0.410 58 V N 3.901 123.844 119.914 0.049 0.000 2.481 58 V HA 0.743 4.950 4.120 0.146 0.000 0.286 58 V C 0.159 176.291 176.094 0.062 0.000 1.042 58 V CA -0.249 62.073 62.300 0.036 0.000 0.928 58 V CB 1.463 33.297 31.823 0.018 0.000 0.986 58 V HN 0.885 nan 8.190 nan 0.000 0.462 59 T N 5.225 119.802 114.554 0.039 0.000 2.932 59 T HA 0.479 4.917 4.350 0.146 0.000 0.318 59 T C -2.962 171.708 174.700 -0.049 0.000 1.265 59 T CA -1.102 61.029 62.100 0.052 0.000 1.036 59 T CB 2.130 71.109 68.868 0.185 0.000 1.209 59 T HN 0.449 nan 8.240 nan 0.000 0.484 60 P HA 0.338 nan 4.420 nan 0.000 0.265 60 P C -0.914 176.186 177.300 -0.333 0.000 1.193 60 P CA -0.070 62.808 63.100 -0.371 0.000 0.765 60 P CB 0.307 31.530 31.700 -0.794 0.000 0.823 61 L N 4.804 125.942 121.223 -0.141 0.000 2.322 61 L HA 0.593 5.020 4.340 0.146 0.000 0.269 61 L C -1.898 175.090 176.870 0.197 0.000 1.012 61 L CA -2.409 52.448 54.840 0.028 0.000 0.815 61 L CB 1.334 43.404 42.059 0.019 0.000 1.295 61 L HN 0.263 nan 8.230 nan 0.000 0.438 62 P HA 0.219 nan 4.420 nan 0.000 0.272 62 P C -1.059 176.245 177.300 0.006 0.000 1.240 62 P CA -0.194 62.901 63.100 -0.008 0.000 0.791 62 P CB 2.180 33.734 31.700 -0.243 0.000 0.978 63 V N 1.509 121.341 119.914 -0.137 0.000 3.147 63 V HA 0.414 4.621 4.120 0.146 0.000 0.299 63 V C -1.180 174.833 176.094 -0.136 0.000 1.302 63 V CA -0.976 61.287 62.300 -0.061 0.000 1.015 63 V CB 2.280 34.104 31.823 0.002 0.000 1.086 63 V HN 0.349 nan 8.190 nan 0.000 0.437 64 I N 6.023 126.510 120.570 -0.138 0.000 2.328 64 I HA 0.372 4.629 4.170 0.146 0.000 0.287 64 I C 0.212 176.333 176.117 0.007 0.000 1.012 64 I CA -0.206 61.008 61.300 -0.144 0.000 1.195 64 I CB 1.254 38.971 38.000 -0.471 0.000 1.350 64 I HN 0.482 nan 8.210 nan 0.000 0.464 65 L N 5.158 126.418 121.223 0.061 0.000 2.682 65 L HA 0.713 5.141 4.340 0.146 0.000 0.209 65 L C 0.664 177.292 176.870 -0.403 0.000 1.195 65 L CA -0.552 54.246 54.840 -0.070 0.000 0.869 65 L CB 0.281 42.299 42.059 -0.068 0.000 1.599 65 L HN 0.757 nan 8.230 nan 0.000 0.518 66 G N -0.258 108.084 108.800 -0.764 0.000 3.225 66 G HA2 -0.052 3.996 3.960 0.146 0.000 0.686 66 G HA3 -0.052 3.996 3.960 0.146 0.000 0.686 66 G C -0.415 174.378 174.900 -0.178 0.000 1.105 66 G CA -0.064 44.303 45.100 -1.220 0.000 0.831 66 G HN 1.086 nan 8.290 nan 0.000 0.578 67 H N 0.016 118.971 119.070 -0.192 0.000 3.840 67 H HA 0.228 4.872 4.556 0.146 0.000 0.253 67 H C 0.350 175.687 175.328 0.014 0.000 1.059 67 H CA 0.510 56.527 56.048 -0.052 0.000 1.141 67 H CB 0.606 30.319 29.762 -0.082 0.000 1.385 67 H HN 0.611 nan 8.280 nan 0.000 0.744 68 E N 1.816 121.725 120.200 -0.486 0.000 2.001 68 E HA 0.596 5.033 4.350 0.146 0.000 0.279 68 E C -0.838 175.721 176.600 -0.068 0.000 1.045 68 E CA -0.281 55.991 56.400 -0.214 0.000 0.833 68 E CB 0.477 30.011 29.700 -0.277 0.000 1.077 68 E HN 0.522 nan 8.360 nan 0.000 0.397 69 A N 3.026 125.842 122.820 -0.006 0.000 2.536 69 A HA 0.884 5.291 4.320 0.146 0.000 0.293 69 A C -1.642 175.937 177.584 -0.007 0.000 1.119 69 A CA -0.217 51.823 52.037 0.005 0.000 0.654 69 A CB 1.501 20.498 19.000 -0.005 0.000 1.291 69 A HN 0.650 nan 8.150 nan 0.000 0.439 70 A N -0.955 121.849 122.820 -0.027 0.000 2.547 70 A HA 0.933 5.340 4.320 0.146 0.000 0.297 70 A C -0.148 177.388 177.584 -0.080 0.000 1.056 70 A CA 0.227 52.236 52.037 -0.047 0.000 0.688 70 A CB 1.253 20.225 19.000 -0.048 0.000 1.282 70 A HN 2.578 nan 8.150 nan 0.000 0.400 71 G N 0.113 108.860 108.800 -0.089 0.000 2.731 71 G HA2 0.603 4.651 3.960 0.146 0.000 0.309 71 G HA3 0.603 4.651 3.960 0.146 0.000 0.309 71 G C -1.728 173.119 174.900 -0.089 0.000 1.273 71 G CA -0.504 44.521 45.100 -0.124 0.000 0.798 71 G HN 0.663 nan 8.290 nan 0.000 0.509 72 I N 0.910 121.422 120.570 -0.098 0.000 2.509 72 I HA 0.377 4.635 4.170 0.146 0.000 0.293 72 I C 0.260 176.354 176.117 -0.039 0.000 1.020 72 I CA -0.902 60.364 61.300 -0.057 0.000 1.088 72 I CB 1.513 39.485 38.000 -0.046 0.000 1.267 72 I HN 0.168 nan 8.210 nan 0.000 0.430 73 V N 5.840 125.744 119.914 -0.017 0.000 2.529 73 V HA 0.019 4.227 4.120 0.146 0.000 0.292 73 V C 1.503 177.612 176.094 0.025 0.000 1.028 73 V CA 0.174 62.476 62.300 0.003 0.000 1.074 73 V CB 0.752 32.575 31.823 0.001 0.000 0.958 73 V HN 0.855 nan 8.190 nan 0.000 0.481 74 E N 3.471 123.706 120.200 0.059 0.000 2.127 74 E HA 0.022 4.459 4.350 0.146 0.000 0.191 74 E C 0.656 177.279 176.600 0.039 0.000 0.964 74 E CA 1.077 57.529 56.400 0.087 0.000 0.832 74 E CB 0.806 30.629 29.700 0.205 0.000 0.790 74 E HN 0.837 nan 8.360 nan 0.000 0.465 75 S N -0.653 115.062 115.700 0.025 0.000 2.587 75 S HA 0.537 5.094 4.470 0.146 0.000 0.269 75 S C -0.666 173.930 174.600 -0.007 0.000 1.154 75 S CA -0.413 57.787 58.200 -0.000 0.000 0.824 75 S CB 1.587 64.779 63.200 -0.014 0.000 1.118 75 S HN 0.212 nan 8.310 nan 0.000 0.462 76 V N -1.016 118.886 119.914 -0.021 0.000 2.962 76 V HA 1.012 5.219 4.120 0.146 0.000 0.313 76 V C 0.496 176.558 176.094 -0.053 0.000 1.099 76 V CA -0.147 62.136 62.300 -0.030 0.000 0.971 76 V CB 1.135 32.943 31.823 -0.026 0.000 1.028 76 V HN 1.461 nan 8.190 nan 0.000 0.430 77 G N 1.828 110.586 108.800 -0.070 0.000 2.580 77 G HA2 0.490 4.538 3.960 0.146 0.000 0.278 77 G HA3 0.490 4.538 3.960 0.146 0.000 0.278 77 G C -0.069 174.734 174.900 -0.162 0.000 1.212 77 G CA -0.321 44.714 45.100 -0.109 0.000 0.939 77 G HN 1.210 nan 8.290 nan 0.000 0.513 78 E N -1.053 119.026 120.200 -0.202 0.000 2.413 78 E HA 0.382 4.820 4.350 0.146 0.000 0.263 78 E C 0.996 177.334 176.600 -0.437 0.000 1.015 78 E CA 0.060 56.317 56.400 -0.238 0.000 0.916 78 E CB 0.577 30.158 29.700 -0.199 0.000 0.947 78 E HN 1.278 nan 8.360 nan 0.000 0.440 79 G N 1.882 110.488 108.800 -0.324 0.000 2.241 79 G HA2 -0.292 3.756 3.960 0.146 0.000 0.244 79 G HA3 -0.292 3.756 3.960 0.146 0.000 0.244 79 G C 0.260 175.095 174.900 -0.108 0.000 0.998 79 G CA 0.008 44.895 45.100 -0.355 0.000 0.621 79 G HN 0.542 nan 8.290 nan 0.000 0.519 80 V N 2.282 122.130 119.914 -0.109 0.000 2.521 80 V HA 0.467 4.675 4.120 0.146 0.000 0.286 80 V C 1.588 177.694 176.094 0.019 0.000 1.034 80 V CA 1.547 63.855 62.300 0.014 0.000 1.045 80 V CB 1.210 33.028 31.823 -0.009 0.000 0.974 80 V HN 0.836 nan 8.190 nan 0.000 0.480 81 T N -1.210 113.371 114.554 0.045 0.000 2.969 81 T HA -0.046 4.392 4.350 0.146 0.000 0.258 81 T C 1.478 176.190 174.700 0.019 0.000 0.962 81 T CA 0.529 62.645 62.100 0.027 0.000 0.903 81 T CB 0.104 68.993 68.868 0.035 0.000 1.177 81 T HN 0.678 nan 8.240 nan 0.000 0.511 82 T N 1.243 115.811 114.554 0.023 0.000 3.088 82 T HA 0.352 4.790 4.350 0.146 0.000 0.259 82 T C 0.663 175.366 174.700 0.005 0.000 1.122 82 T CA 0.519 62.626 62.100 0.012 0.000 1.095 82 T CB -0.595 68.279 68.868 0.010 0.000 0.930 82 T HN 0.725 nan 8.240 nan 0.000 0.508 83 V N -1.652 118.265 119.914 0.006 0.000 3.159 83 V HA 0.867 5.075 4.120 0.146 0.000 0.308 83 V C -1.420 174.674 176.094 -0.001 0.000 1.190 83 V CA -1.570 60.730 62.300 0.001 0.000 1.037 83 V CB 2.372 34.195 31.823 0.000 0.000 1.060 83 V HN 0.606 nan 8.190 nan 0.000 0.437 84 K N 0.611 121.009 120.400 -0.003 0.000 2.533 84 K HA 0.757 5.165 4.320 0.146 0.000 0.272 84 K C -3.343 173.255 176.600 -0.003 0.000 0.985 84 K CA -2.065 54.219 56.287 -0.004 0.000 0.876 84 K CB 1.920 34.417 32.500 -0.005 0.000 1.452 84 K HN 0.431 nan 8.250 nan 0.000 0.439 85 P HA -0.006 nan 4.420 nan 0.000 0.264 85 P C 0.495 177.796 177.300 0.001 0.000 1.183 85 P CA 1.776 64.877 63.100 0.002 0.000 0.763 85 P CB 0.542 32.243 31.700 0.002 0.000 0.807 86 G N 1.821 110.622 108.800 0.002 0.000 2.241 86 G HA2 -0.192 3.855 3.960 0.146 0.000 0.244 86 G HA3 -0.192 3.855 3.960 0.146 0.000 0.244 86 G C 0.002 174.898 174.900 -0.006 0.000 0.998 86 G CA -0.282 44.818 45.100 -0.001 0.000 0.621 86 G HN 0.503 nan 8.290 nan 0.000 0.519 87 D N 1.423 121.818 120.400 -0.008 0.000 2.382 87 D HA 0.427 5.155 4.640 0.146 0.000 0.245 87 D C 0.724 177.013 176.300 -0.017 0.000 1.120 87 D CA 0.272 54.265 54.000 -0.011 0.000 0.890 87 D CB 0.756 41.550 40.800 -0.010 0.000 1.201 87 D HN 0.336 nan 8.370 nan 0.000 0.433 88 K N 0.656 121.043 120.400 -0.020 0.000 2.249 88 K HA 0.438 4.845 4.320 0.146 0.000 0.280 88 K C -0.244 176.339 176.600 -0.028 0.000 1.033 88 K CA -0.610 55.660 56.287 -0.028 0.000 0.946 88 K CB 1.139 33.622 32.500 -0.028 0.000 1.005 88 K HN 0.272 nan 8.250 nan 0.000 0.469 89 V N -0.041 119.853 119.914 -0.033 0.000 3.114 89 V HA 0.606 4.813 4.120 0.146 0.000 0.308 89 V C -0.816 175.260 176.094 -0.029 0.000 1.168 89 V CA -1.109 61.174 62.300 -0.028 0.000 1.015 89 V CB 1.824 33.635 31.823 -0.021 0.000 1.050 89 V HN 0.625 nan 8.190 nan 0.000 0.433 90 I N 2.585 123.145 120.570 -0.017 0.000 2.410 90 I HA 0.517 4.775 4.170 0.146 0.000 0.286 90 I C -2.635 173.497 176.117 0.025 0.000 1.009 90 I CA -2.061 59.239 61.300 -0.000 0.000 1.111 90 I CB 2.738 40.739 38.000 0.002 0.000 1.262 90 I HN 0.499 nan 8.210 nan 0.000 0.443 91 P HA 0.272 nan 4.420 nan 0.000 0.272 91 P C -1.119 176.254 177.300 0.120 0.000 1.223 91 P CA -0.172 62.966 63.100 0.063 0.000 0.784 91 P CB 0.615 32.352 31.700 0.061 0.000 0.923 92 L N 2.987 124.284 121.223 0.123 0.000 2.349 92 L HA 0.410 4.838 4.340 0.146 0.000 0.278 92 L C 1.307 178.265 176.870 0.147 0.000 0.996 92 L CA -0.653 54.301 54.840 0.190 0.000 0.825 92 L CB 1.114 43.235 42.059 0.104 0.000 1.243 92 L HN 0.433 nan 8.230 nan 0.000 0.412 93 F N 0.114 120.118 119.950 0.090 0.000 2.365 93 F HA 0.059 4.671 4.527 0.142 0.000 0.300 93 F C 0.600 176.367 175.800 -0.055 0.000 1.090 93 F CA 0.201 58.148 58.000 -0.087 0.000 1.408 93 F CB -0.205 38.635 39.000 -0.267 0.000 1.060 93 F HN 0.311 nan 8.300 nan 0.000 0.534 94 T N 3.972 118.287 114.554 -0.399 0.000 2.809 94 T HA 0.367 4.805 4.350 0.146 0.000 0.284 94 T C -2.559 172.092 174.700 -0.082 0.000 0.992 94 T CA -1.479 60.492 62.100 -0.214 0.000 0.957 94 T CB 2.231 70.972 68.868 -0.213 0.000 0.942 94 T HN -0.111 nan 8.240 nan 0.000 0.439 95 P HA 0.244 nan 4.420 nan 0.000 0.279 95 P C -0.934 176.323 177.300 -0.072 0.000 1.282 95 P CA -0.596 62.466 63.100 -0.063 0.000 0.788 95 P CB 0.931 32.591 31.700 -0.067 0.000 1.139 96 Q N -0.055 119.706 119.800 -0.064 0.000 3.090 96 Q HA 0.231 4.658 4.340 0.146 0.000 0.241 96 Q C 0.872 176.837 176.000 -0.058 0.000 0.958 96 Q CA -0.454 55.313 55.803 -0.061 0.000 0.715 96 Q CB -0.198 28.503 28.738 -0.061 0.000 1.298 96 Q HN 0.580 nan 8.270 nan 0.000 0.468 97 C N 0.544 119.806 119.300 -0.064 0.000 2.419 97 C HA 0.217 4.765 4.460 0.146 0.000 0.281 97 C C 1.733 176.685 174.990 -0.062 0.000 1.336 97 C CA 0.935 59.912 59.018 -0.069 0.000 1.770 97 C CB -1.173 26.521 27.740 -0.077 0.000 1.929 97 C HN 1.039 nan 8.230 nan 0.000 0.509 98 G N 0.474 109.243 108.800 -0.051 0.000 2.184 98 G HA2 -0.294 3.754 3.960 0.146 0.000 0.264 98 G HA3 -0.294 3.754 3.960 0.146 0.000 0.264 98 G C 0.791 175.667 174.900 -0.041 0.000 0.975 98 G CA 0.859 45.934 45.100 -0.042 0.000 0.642 98 G HN 0.668 nan 8.290 nan 0.000 0.536 99 K N -0.701 119.671 120.400 -0.047 0.000 2.450 99 K HA 0.250 4.657 4.320 0.146 0.000 0.206 99 K C 1.528 178.105 176.600 -0.039 0.000 1.148 99 K CA 0.421 56.681 56.287 -0.045 0.000 1.014 99 K CB 0.674 33.140 32.500 -0.057 0.000 0.966 99 K HN 0.668 nan 8.250 nan 0.000 0.566 100 C N -0.133 119.144 119.300 -0.039 0.000 2.396 100 C HA 0.381 4.929 4.460 0.146 0.000 0.359 100 C C 1.946 176.923 174.990 -0.022 0.000 1.307 100 C CA -0.851 58.147 59.018 -0.033 0.000 2.392 100 C CB 1.449 29.165 27.740 -0.041 0.000 2.245 100 C HN 0.478 nan 8.230 nan 0.000 0.615 101 R N 0.470 120.961 120.500 -0.015 0.000 2.096 101 R HA -0.106 4.321 4.340 0.146 0.000 0.240 101 R C 1.721 178.021 176.300 -0.000 0.000 1.139 101 R CA 2.573 58.669 56.100 -0.006 0.000 0.952 101 R CB -0.538 29.761 30.300 -0.000 0.000 0.854 101 R HN 0.781 nan 8.270 nan 0.000 0.436 102 V N 0.229 120.145 119.914 0.004 0.000 2.295 102 V HA -0.309 3.898 4.120 0.146 0.000 0.246 102 V C 2.587 178.684 176.094 0.005 0.000 1.049 102 V CA 1.835 64.144 62.300 0.016 0.000 1.024 102 V CB -0.589 31.253 31.823 0.032 0.000 0.648 102 V HN 0.542 nan 8.190 nan 0.000 0.447 103 C N -0.224 119.070 119.300 -0.010 0.000 2.422 103 C HA -0.109 4.438 4.460 0.146 0.000 0.279 103 C C 2.712 177.695 174.990 -0.011 0.000 1.305 103 C CA 0.782 59.791 59.018 -0.015 0.000 1.757 103 C CB -1.013 26.710 27.740 -0.028 0.000 1.962 103 C HN 0.529 nan 8.230 nan 0.000 0.499 104 K N 0.380 120.774 120.400 -0.010 0.000 2.228 104 K HA -0.037 4.371 4.320 0.146 0.000 0.202 104 K C 0.721 177.319 176.600 -0.004 0.000 1.051 104 K CA 0.303 56.586 56.287 -0.008 0.000 0.960 104 K CB -0.208 32.286 32.500 -0.010 0.000 0.743 104 K HN 0.390 nan 8.250 nan 0.000 0.458 105 N N 1.785 120.485 118.700 -0.000 0.000 2.420 105 N HA 0.021 4.849 4.740 0.146 0.000 0.262 105 N C -2.218 173.294 175.510 0.002 0.000 1.144 105 N CA -1.632 51.419 53.050 0.002 0.000 0.952 105 N CB 1.425 39.916 38.487 0.007 0.000 1.081 105 N HN -0.159 nan 8.380 nan 0.000 0.480 106 P HA -0.048 nan 4.420 nan 0.000 0.222 106 P C 0.410 177.709 177.300 -0.003 0.000 1.147 106 P CA 0.986 64.086 63.100 0.000 0.000 0.790 106 P CB 0.427 32.127 31.700 0.001 0.000 0.780 107 E N -0.618 119.581 120.200 -0.002 0.000 2.478 107 E HA 0.059 4.497 4.350 0.146 0.000 0.194 107 E C 0.762 177.360 176.600 -0.003 0.000 1.045 107 E CA 0.469 56.865 56.400 -0.007 0.000 0.868 107 E CB 0.001 29.698 29.700 -0.005 0.000 0.885 107 E HN 0.353 nan 8.360 nan 0.000 0.505 108 S N 1.015 116.720 115.700 0.008 0.000 2.677 108 S HA 0.498 5.056 4.470 0.146 0.000 0.304 108 S C 0.394 175.015 174.600 0.035 0.000 1.108 108 S CA -0.765 57.449 58.200 0.024 0.000 0.944 108 S CB 1.515 64.737 63.200 0.037 0.000 1.127 108 S HN 0.087 nan 8.310 nan 0.000 0.511 109 N N -1.154 117.587 118.700 0.069 0.000 1.986 109 N HA -0.028 4.799 4.740 0.146 0.000 0.227 109 N C -0.809 174.774 175.510 0.122 0.000 1.387 109 N CA -0.189 52.903 53.050 0.071 0.000 0.810 109 N CB -0.390 38.135 38.487 0.063 0.000 1.140 109 N HN 0.632 nan 8.380 nan 0.000 0.504 110 Y N 2.886 123.190 120.300 0.007 0.000 2.603 110 Y HA 0.324 4.969 4.550 0.158 0.000 0.341 110 Y C 0.524 176.422 175.900 -0.003 0.000 1.272 110 Y CA -1.221 56.885 58.100 0.010 0.000 1.891 110 Y CB -0.828 37.641 38.460 0.015 0.000 1.910 110 Y HN 0.267 nan 8.280 nan 0.000 0.432 111 C N 5.506 124.743 119.300 -0.106 0.000 2.502 111 C HA -0.073 4.475 4.460 0.146 0.000 0.404 111 C C 1.928 176.768 174.990 -0.249 0.000 1.409 111 C CA -0.130 58.804 59.018 -0.140 0.000 1.648 111 C CB -0.800 26.870 27.740 -0.117 0.000 2.571 111 C HN 0.968 nan 8.230 nan 0.000 0.601 112 L N 4.436 125.563 121.223 -0.159 0.000 2.450 112 L HA -0.052 4.376 4.340 0.146 0.000 0.224 112 L C 2.052 178.828 176.870 -0.156 0.000 1.149 112 L CA 1.023 55.770 54.840 -0.155 0.000 0.816 112 L CB -0.582 41.430 42.059 -0.078 0.000 0.932 112 L HN 0.692 nan 8.230 nan 0.000 0.449 113 K N 0.819 121.130 120.400 -0.150 0.000 2.458 113 K HA 0.061 4.469 4.320 0.146 0.000 0.194 113 K C 0.275 176.791 176.600 -0.140 0.000 1.024 113 K CA -0.101 56.113 56.287 -0.122 0.000 1.108 113 K CB -0.704 31.737 32.500 -0.098 0.000 0.846 113 K HN 0.519 nan 8.250 nan 0.000 0.518 114 N N 0.544 119.112 118.700 -0.219 0.000 2.381 114 N HA -0.071 4.757 4.740 0.146 0.000 0.241 114 N C -0.174 175.252 175.510 -0.140 0.000 1.279 114 N CA -0.041 52.876 53.050 -0.221 0.000 0.896 114 N CB 0.525 38.753 38.487 -0.432 0.000 1.118 114 N HN -0.215 nan 8.380 nan 0.000 0.438 115 D N 0.027 120.376 120.400 -0.085 0.000 2.891 115 D HA 0.251 4.979 4.640 0.146 0.000 0.312 115 D C 0.234 176.525 176.300 -0.015 0.000 1.354 115 D CA -0.218 53.759 54.000 -0.038 0.000 0.838 115 D CB -0.148 40.640 40.800 -0.019 0.000 1.117 115 D HN 0.602 nan 8.370 nan 0.000 0.473 116 L N -1.024 120.205 121.223 0.010 0.000 2.276 116 L HA 0.332 4.759 4.340 0.146 0.000 0.194 116 L C 2.572 179.514 176.870 0.121 0.000 1.099 116 L CA 0.598 55.490 54.840 0.087 0.000 0.800 116 L CB -0.947 41.250 42.059 0.231 0.000 0.994 116 L HN 0.194 nan 8.230 nan 0.000 0.475 117 G N 1.870 110.783 108.800 0.188 0.000 2.681 117 G HA2 -0.297 3.751 3.960 0.146 0.000 0.220 117 G HA3 -0.297 3.751 3.960 0.146 0.000 0.220 117 G C 0.616 175.565 174.900 0.082 0.000 1.210 117 G CA 1.395 46.589 45.100 0.156 0.000 0.783 117 G HN 0.551 nan 8.290 nan 0.000 0.609 118 N N 0.521 119.258 118.700 0.063 0.000 2.690 118 N HA 0.345 5.172 4.740 0.146 0.000 0.255 118 N C -3.400 172.135 175.510 0.040 0.000 1.195 118 N CA -1.818 51.259 53.050 0.044 0.000 0.790 118 N CB 1.489 39.996 38.487 0.035 0.000 1.216 118 N HN 0.052 nan 8.380 nan 0.000 0.528 119 P HA 0.177 nan 4.420 nan 0.000 0.267 119 P C 0.407 177.733 177.300 0.044 0.000 1.200 119 P CA -0.180 62.950 63.100 0.051 0.000 0.772 119 P CB 1.462 33.210 31.700 0.080 0.000 0.855 120 R N 1.339 121.872 120.500 0.056 0.000 2.254 120 R HA 0.207 4.635 4.340 0.146 0.000 0.193 120 R C 1.081 177.460 176.300 0.132 0.000 0.929 120 R CA 0.524 56.668 56.100 0.073 0.000 1.038 120 R CB -0.079 30.261 30.300 0.067 0.000 1.009 120 R HN 0.801 nan 8.270 nan 0.000 0.512 121 G N 2.418 111.311 108.800 0.154 0.000 2.246 121 G HA2 -0.286 3.762 3.960 0.146 0.000 0.273 121 G HA3 -0.286 3.762 3.960 0.146 0.000 0.273 121 G C 0.123 175.243 174.900 0.366 0.000 1.055 121 G CA 0.799 46.066 45.100 0.278 0.000 0.851 121 G HN 0.471 nan 8.290 nan 0.000 0.500 122 T N -3.167 111.500 114.554 0.189 0.000 2.804 122 T HA 0.791 5.229 4.350 0.146 0.000 0.290 122 T C 0.507 175.113 174.700 -0.156 0.000 1.099 122 T CA -0.996 61.133 62.100 0.048 0.000 1.011 122 T CB 2.065 70.960 68.868 0.044 0.000 1.291 122 T HN 0.423 nan 8.240 nan 0.000 0.523 123 L N 0.657 121.686 121.223 -0.324 0.000 2.490 123 L HA 0.346 4.774 4.340 0.146 0.000 0.245 123 L C 2.192 178.985 176.870 -0.128 0.000 1.185 123 L CA -0.787 53.886 54.840 -0.278 0.000 0.813 123 L CB 0.268 42.134 42.059 -0.323 0.000 1.233 123 L HN 0.844 nan 8.230 nan 0.000 0.489 124 Q N 0.192 119.935 119.800 -0.095 0.000 2.297 124 Q HA -0.200 4.227 4.340 0.146 0.000 0.208 124 Q C 0.890 176.862 176.000 -0.047 0.000 0.981 124 Q CA 1.428 57.193 55.803 -0.063 0.000 0.876 124 Q CB -0.090 28.613 28.738 -0.058 0.000 0.921 124 Q HN 0.631 nan 8.270 nan 0.000 0.446 125 D N -1.247 119.125 120.400 -0.047 0.000 2.336 125 D HA 0.013 4.740 4.640 0.146 0.000 0.229 125 D C 1.033 177.319 176.300 -0.023 0.000 1.061 125 D CA 0.784 54.768 54.000 -0.028 0.000 0.875 125 D CB -0.014 40.775 40.800 -0.018 0.000 0.904 125 D HN 0.253 nan 8.370 nan 0.000 0.525 126 G N -0.001 108.783 108.800 -0.027 0.000 2.159 126 G HA2 -0.248 3.799 3.960 0.146 0.000 0.256 126 G HA3 -0.248 3.799 3.960 0.146 0.000 0.256 126 G C 0.401 175.303 174.900 0.004 0.000 0.977 126 G CA 0.727 45.824 45.100 -0.005 0.000 0.652 126 G HN 0.865 nan 8.290 nan 0.000 0.531 127 T N -2.595 111.946 114.554 -0.022 0.000 2.926 127 T HA 0.809 5.246 4.350 0.146 0.000 0.289 127 T C -0.147 174.536 174.700 -0.028 0.000 1.054 127 T CA -0.851 61.244 62.100 -0.009 0.000 1.015 127 T CB 2.242 71.103 68.868 -0.011 0.000 1.167 127 T HN 0.440 nan 8.240 nan 0.000 0.526 128 R N 0.156 120.677 120.500 0.036 0.000 2.664 128 R HA 0.567 4.995 4.340 0.146 0.000 0.286 128 R C 0.849 177.217 176.300 0.113 0.000 0.967 128 R CA -1.105 55.091 56.100 0.160 0.000 0.933 128 R CB 1.206 31.622 30.300 0.194 0.000 1.146 128 R HN 0.441 nan 8.270 nan 0.000 0.468 129 R N 1.340 121.944 120.500 0.174 0.000 2.362 129 R HA 0.196 4.624 4.340 0.146 0.000 0.227 129 R C -0.221 175.956 176.300 -0.205 0.000 0.905 129 R CA 0.277 56.304 56.100 -0.122 0.000 1.067 129 R CB 0.315 30.455 30.300 -0.267 0.000 1.078 129 R HN 0.418 nan 8.270 nan 0.000 0.516 130 F N 0.937 120.903 119.950 0.028 0.000 2.422 130 F HA 0.325 4.939 4.527 0.145 0.000 0.333 130 F C 0.916 176.701 175.800 -0.024 0.000 1.095 130 F CA -0.704 57.270 58.000 -0.042 0.000 1.038 130 F CB 1.741 40.654 39.000 -0.144 0.000 1.156 130 F HN -0.192 nan 8.300 nan 0.000 0.483 131 T N -0.814 113.867 114.554 0.213 0.000 2.896 131 T HA 0.654 5.092 4.350 0.146 0.000 0.297 131 T C -1.397 173.381 174.700 0.130 0.000 1.108 131 T CA -0.957 61.223 62.100 0.133 0.000 1.004 131 T CB 1.651 70.579 68.868 0.101 0.000 1.159 131 T HN 0.873 nan 8.240 nan 0.000 0.499 132 C N 2.372 121.758 119.300 0.142 0.000 2.989 132 C HA 0.651 5.199 4.460 0.146 0.000 0.397 132 C C 0.092 175.231 174.990 0.249 0.000 1.022 132 C CA -0.517 58.613 59.018 0.188 0.000 1.232 132 C CB -0.032 27.816 27.740 0.180 0.000 1.638 132 C HN 1.201 nan 8.230 nan 0.000 0.534 133 R N 3.813 124.426 120.500 0.187 0.000 3.516 133 R HA -0.165 4.262 4.340 0.146 0.000 0.271 133 R C 1.169 177.534 176.300 0.109 0.000 1.098 133 R CA 1.427 57.608 56.100 0.135 0.000 0.732 133 R CB -1.756 28.620 30.300 0.126 0.000 1.152 133 R HN 2.328 nan 8.270 nan 0.000 0.455 134 G N -0.933 107.929 108.800 0.102 0.000 2.162 134 G HA2 -0.371 3.676 3.960 0.146 0.000 0.260 134 G HA3 -0.371 3.676 3.960 0.146 0.000 0.260 134 G C -0.010 174.944 174.900 0.090 0.000 0.976 134 G CA 0.873 46.021 45.100 0.080 0.000 0.655 134 G HN 0.407 nan 8.290 nan 0.000 0.533 135 K N 0.655 121.131 120.400 0.127 0.000 2.385 135 K HA 0.574 4.982 4.320 0.146 0.000 0.248 135 K C -2.767 173.898 176.600 0.108 0.000 0.955 135 K CA -2.149 54.213 56.287 0.126 0.000 0.816 135 K CB 3.028 35.636 32.500 0.180 0.000 1.250 135 K HN 0.009 nan 8.250 nan 0.000 0.434 136 P HA 0.235 nan 4.420 nan 0.000 0.278 136 P C -0.720 176.562 177.300 -0.030 0.000 1.238 136 P CA -0.236 62.876 63.100 0.020 0.000 0.794 136 P CB 0.722 32.409 31.700 -0.021 0.000 0.955 137 I N 2.248 122.803 120.570 -0.026 0.000 2.509 137 I HA 0.299 4.557 4.170 0.146 0.000 0.293 137 I C 0.734 176.829 176.117 -0.037 0.000 1.020 137 I CA -0.911 60.338 61.300 -0.085 0.000 1.088 137 I CB 0.963 38.877 38.000 -0.142 0.000 1.267 137 I HN 0.424 nan 8.210 nan 0.000 0.430 138 H N 4.102 123.219 119.070 0.078 0.000 2.615 138 H HA 0.293 4.937 4.556 0.147 0.000 0.363 138 H C 0.189 175.642 175.328 0.208 0.000 1.148 138 H CA 0.146 56.303 56.048 0.182 0.000 1.401 138 H CB 0.668 30.516 29.762 0.144 0.000 1.461 138 H HN 0.397 nan 8.280 nan 0.000 0.588 139 H N 0.857 120.166 119.070 0.398 0.000 2.505 139 H HA 0.199 4.843 4.556 0.146 0.000 0.358 139 H C -0.780 174.769 175.328 0.368 0.000 1.304 139 H CA -0.267 56.017 56.048 0.393 0.000 1.393 139 H CB 1.305 31.249 29.762 0.303 0.000 1.591 139 H HN 0.461 nan 8.280 nan 0.000 0.595 140 F N 1.172 121.277 119.950 0.258 0.000 2.562 140 F HA 0.173 4.788 4.527 0.146 0.000 0.319 140 F C 0.022 175.896 175.800 0.124 0.000 1.154 140 F CA -0.759 57.324 58.000 0.139 0.000 0.931 140 F CB 0.568 39.611 39.000 0.073 0.000 1.198 140 F HN 0.516 nan 8.300 nan 0.000 0.444 141 L N 6.067 127.058 121.223 -0.387 0.000 3.976 141 L HA -0.303 4.125 4.340 0.146 0.000 0.418 141 L C 1.187 178.011 176.870 -0.077 0.000 1.177 141 L CA 0.877 55.504 54.840 -0.355 0.000 0.968 141 L CB -2.094 39.580 42.059 -0.643 0.000 1.933 141 L HN 1.205 nan 8.230 nan 0.000 0.976 142 G N -1.061 107.754 108.800 0.025 0.000 2.196 142 G HA2 -0.415 3.633 3.960 0.146 0.000 0.268 142 G HA3 -0.415 3.633 3.960 0.146 0.000 0.268 142 G C 0.744 175.721 174.900 0.128 0.000 0.975 142 G CA 1.549 46.684 45.100 0.058 0.000 0.648 142 G HN 0.705 nan 8.290 nan 0.000 0.538 143 T N -4.165 110.486 114.554 0.161 0.000 3.056 143 T HA 0.426 4.864 4.350 0.146 0.000 0.243 143 T C 1.307 176.146 174.700 0.231 0.000 0.995 143 T CA 1.164 63.370 62.100 0.176 0.000 1.091 143 T CB 0.075 69.025 68.868 0.137 0.000 0.990 143 T HN 1.250 nan 8.240 nan 0.000 0.464 144 S N 2.330 118.183 115.700 0.254 0.000 3.292 144 S HA -0.150 4.407 4.470 0.146 0.000 0.360 144 S C 1.024 175.690 174.600 0.111 0.000 0.930 144 S CA 0.798 59.120 58.200 0.204 0.000 1.317 144 S CB -1.783 61.599 63.200 0.303 0.000 0.920 144 S HN 1.015 nan 8.310 nan 0.000 0.540 145 T N -2.406 112.152 114.554 0.007 0.000 3.129 145 T HA 0.219 4.656 4.350 0.146 0.000 0.251 145 T C 0.487 175.252 174.700 0.108 0.000 1.117 145 T CA -0.064 62.030 62.100 -0.010 0.000 1.034 145 T CB -0.329 68.520 68.868 -0.031 0.000 0.968 145 T HN 0.575 nan 8.240 nan 0.000 0.526 146 F N 2.565 122.553 119.950 0.064 0.000 2.783 146 F HA 0.461 5.075 4.527 0.147 0.000 0.338 146 F C 0.931 176.754 175.800 0.039 0.000 1.178 146 F CA -0.795 57.281 58.000 0.127 0.000 1.343 146 F CB -0.083 38.970 39.000 0.089 0.000 1.496 146 F HN 0.200 nan 8.300 nan 0.000 0.583 147 S N -0.174 115.524 115.700 -0.003 0.000 2.537 147 S HA 0.188 4.746 4.470 0.146 0.000 0.270 147 S C 0.442 174.838 174.600 -0.341 0.000 1.142 147 S CA -0.649 57.500 58.200 -0.085 0.000 0.870 147 S CB 1.856 65.042 63.200 -0.024 0.000 1.112 147 S HN 0.439 nan 8.310 nan 0.000 0.466 148 Q N 1.006 120.687 119.800 -0.200 0.000 2.226 148 Q HA -0.001 4.427 4.340 0.146 0.000 0.204 148 Q C -0.701 174.935 176.000 -0.606 0.000 0.975 148 Q CA 1.415 56.985 55.803 -0.387 0.000 0.866 148 Q CB 0.041 28.779 28.738 -0.000 0.000 0.915 148 Q HN 0.652 nan 8.270 nan 0.000 0.440 149 Y N -1.519 118.712 120.300 -0.115 0.000 2.457 149 Y HA 0.403 5.040 4.550 0.146 0.000 0.343 149 Y C -0.180 175.764 175.900 0.072 0.000 0.994 149 Y CA -0.717 57.353 58.100 -0.049 0.000 1.031 149 Y CB 2.509 40.970 38.460 0.003 0.000 1.246 149 Y HN -0.315 nan 8.280 nan 0.000 0.449 150 T N 1.728 116.392 114.554 0.183 0.000 2.883 150 T HA 0.779 5.216 4.350 0.146 0.000 0.296 150 T C -1.893 172.873 174.700 0.109 0.000 1.117 150 T CA -0.549 61.692 62.100 0.236 0.000 1.006 150 T CB 1.221 70.234 68.868 0.242 0.000 1.191 150 T HN 0.328 nan 8.240 nan 0.000 0.508 151 V N 3.039 122.977 119.914 0.041 0.000 2.540 151 V HA 0.757 4.964 4.120 0.146 0.000 0.302 151 V C -0.572 175.549 176.094 0.046 0.000 1.035 151 V CA -0.539 61.765 62.300 0.006 0.000 0.873 151 V CB 1.590 33.369 31.823 -0.073 0.000 0.992 151 V HN 0.784 nan 8.190 nan 0.000 0.428 152 V N 2.544 122.474 119.914 0.027 0.000 2.876 152 V HA 0.446 4.653 4.120 0.146 0.000 0.312 152 V C -0.485 175.610 176.094 0.001 0.000 1.085 152 V CA -0.987 61.328 62.300 0.025 0.000 0.945 152 V CB 2.376 34.225 31.823 0.044 0.000 1.017 152 V HN 0.814 nan 8.190 nan 0.000 0.428 153 D N 1.844 122.238 120.400 -0.011 0.000 2.443 153 D HA 0.018 4.746 4.640 0.146 0.000 0.239 153 D C 1.034 177.341 176.300 0.012 0.000 1.136 153 D CA 0.307 54.305 54.000 -0.003 0.000 0.879 153 D CB 1.596 42.383 40.800 -0.022 0.000 1.195 153 D HN 0.822 nan 8.370 nan 0.000 0.443 154 E N 2.280 122.500 120.200 0.034 0.000 2.097 154 E HA -0.270 4.167 4.350 0.146 0.000 0.196 154 E C 1.186 177.793 176.600 0.011 0.000 1.000 154 E CA 1.285 57.707 56.400 0.036 0.000 0.804 154 E CB 0.096 29.845 29.700 0.081 0.000 0.740 154 E HN 0.441 nan 8.360 nan 0.000 0.454 155 N N 0.056 118.753 118.700 -0.005 0.000 2.571 155 N HA -0.056 4.772 4.740 0.146 0.000 0.189 155 N C 0.383 175.878 175.510 -0.026 0.000 1.154 155 N CA 0.958 53.993 53.050 -0.025 0.000 0.907 155 N CB 0.369 38.828 38.487 -0.046 0.000 0.977 155 N HN 0.142 nan 8.380 nan 0.000 0.449 156 A N -0.537 122.276 122.820 -0.012 0.000 2.606 156 A HA 0.494 4.902 4.320 0.146 0.000 0.290 156 A C -0.561 177.031 177.584 0.013 0.000 1.174 156 A CA -0.449 51.587 52.037 -0.002 0.000 0.958 156 A CB 0.446 19.448 19.000 0.003 0.000 1.194 156 A HN 0.061 nan 8.150 nan 0.000 0.526 157 V N 0.822 120.739 119.914 0.004 0.000 2.525 157 V HA 0.678 4.885 4.120 0.146 0.000 0.299 157 V C 0.006 176.096 176.094 -0.006 0.000 1.034 157 V CA -0.485 61.819 62.300 0.006 0.000 0.863 157 V CB 1.400 33.228 31.823 0.007 0.000 0.999 157 V HN 0.514 nan 8.190 nan 0.000 0.423 158 A N 4.441 127.255 122.820 -0.011 0.000 2.304 158 A HA 0.672 5.079 4.320 0.146 0.000 0.323 158 A C -0.171 177.400 177.584 -0.021 0.000 1.195 158 A CA -0.632 51.391 52.037 -0.023 0.000 0.826 158 A CB 0.806 19.782 19.000 -0.039 0.000 1.184 158 A HN 0.801 nan 8.150 nan 0.000 0.496 159 K N 3.003 123.392 120.400 -0.020 0.000 2.322 159 K HA 0.511 4.918 4.320 0.146 0.000 0.283 159 K C -0.388 176.199 176.600 -0.022 0.000 1.042 159 K CA -0.189 56.087 56.287 -0.018 0.000 0.958 159 K CB 0.253 32.745 32.500 -0.013 0.000 0.984 159 K HN 0.718 nan 8.250 nan 0.000 0.473 160 I N -0.701 119.855 120.570 -0.023 0.000 3.170 160 I HA 0.371 4.629 4.170 0.146 0.000 0.312 160 I C -0.300 175.806 176.117 -0.019 0.000 1.085 160 I CA -1.243 60.042 61.300 -0.025 0.000 0.999 160 I CB 1.371 39.349 38.000 -0.036 0.000 1.233 160 I HN 0.511 nan 8.210 nan 0.000 0.467 161 D N 2.107 122.498 120.400 -0.015 0.000 2.586 161 D HA -0.008 4.720 4.640 0.146 0.000 0.234 161 D C 1.135 177.430 176.300 -0.010 0.000 1.132 161 D CA 0.758 54.753 54.000 -0.009 0.000 0.860 161 D CB 1.628 42.428 40.800 -0.000 0.000 1.159 161 D HN 0.745 nan 8.370 nan 0.000 0.490 162 A N 3.928 126.743 122.820 -0.009 0.000 2.131 162 A HA -0.027 4.381 4.320 0.146 0.000 0.220 162 A C 1.840 179.420 177.584 -0.006 0.000 1.158 162 A CA 1.653 53.685 52.037 -0.009 0.000 0.665 162 A CB -0.142 18.854 19.000 -0.008 0.000 0.795 162 A HN 0.620 nan 8.150 nan 0.000 0.460 163 A N -0.526 122.292 122.820 -0.002 0.000 2.345 163 A HA 0.445 4.853 4.320 0.146 0.000 0.225 163 A C 0.871 178.463 177.584 0.012 0.000 1.243 163 A CA 0.030 52.069 52.037 0.002 0.000 0.875 163 A CB -0.266 18.734 19.000 0.000 0.000 0.929 163 A HN 0.251 nan 8.150 nan 0.000 0.502 164 S N 2.908 118.612 115.700 0.007 0.000 2.537 164 S HA 0.292 4.849 4.470 0.146 0.000 0.286 164 S C -2.459 172.140 174.600 -0.002 0.000 1.299 164 S CA -0.431 57.774 58.200 0.008 0.000 1.067 164 S CB 0.388 63.568 63.200 -0.032 0.000 0.864 164 S HN 0.385 nan 8.310 nan 0.000 0.494 165 P HA 0.191 nan 4.420 nan 0.000 0.280 165 P C 0.423 177.693 177.300 -0.051 0.000 1.386 165 P CA -0.284 62.821 63.100 0.008 0.000 0.899 165 P CB 0.379 32.119 31.700 0.067 0.000 1.098 166 L N 2.352 123.550 121.223 -0.042 0.000 2.191 166 L HA -0.145 4.282 4.340 0.146 0.000 0.212 166 L C 2.070 178.913 176.870 -0.045 0.000 1.103 166 L CA 1.473 56.281 54.840 -0.054 0.000 0.769 166 L CB -0.705 41.333 42.059 -0.036 0.000 0.908 166 L HN 0.346 nan 8.230 nan 0.000 0.438 167 E N 0.011 120.198 120.200 -0.022 0.000 2.418 167 E HA -0.131 4.307 4.350 0.146 0.000 0.197 167 E C 1.745 178.327 176.600 -0.029 0.000 1.026 167 E CA 0.557 56.953 56.400 -0.007 0.000 0.862 167 E CB 0.248 29.954 29.700 0.010 0.000 0.799 167 E HN 0.485 nan 8.360 nan 0.000 0.518 168 K N 0.008 120.362 120.400 -0.077 0.000 2.286 168 K HA 0.019 4.426 4.320 0.146 0.000 0.203 168 K C 2.211 178.645 176.600 -0.276 0.000 1.078 168 K CA 0.846 57.055 56.287 -0.129 0.000 0.957 168 K CB 0.018 32.467 32.500 -0.084 0.000 1.018 168 K HN 0.064 nan 8.250 nan 0.000 0.484 169 V N 1.089 120.772 119.914 -0.385 0.000 3.078 169 V HA -0.181 4.027 4.120 0.146 0.000 0.265 169 V C 2.519 178.495 176.094 -0.197 0.000 1.122 169 V CA 1.343 63.385 62.300 -0.430 0.000 1.141 169 V CB -1.850 29.707 31.823 -0.443 0.000 0.735 169 V HN 0.379 nan 8.190 nan 0.000 0.498 170 C N -0.719 118.512 119.300 -0.114 0.000 2.410 170 C HA -0.055 4.492 4.460 0.146 0.000 0.281 170 C C 2.336 177.319 174.990 -0.012 0.000 1.318 170 C CA 0.419 59.411 59.018 -0.043 0.000 1.776 170 C CB -1.924 25.808 27.740 -0.012 0.000 1.942 170 C HN 0.473 nan 8.230 nan 0.000 0.508 171 L N 1.061 122.271 121.223 -0.021 0.000 2.191 171 L HA 0.013 4.440 4.340 0.146 0.000 0.212 171 L C 2.586 179.534 176.870 0.130 0.000 1.103 171 L CA 1.489 56.359 54.840 0.050 0.000 0.769 171 L CB -0.651 41.441 42.059 0.054 0.000 0.908 171 L HN 0.360 nan 8.230 nan 0.000 0.438 172 I N -1.010 119.606 120.570 0.078 0.000 2.614 172 I HA -0.175 4.083 4.170 0.146 0.000 0.258 172 I C 2.350 178.578 176.117 0.184 0.000 1.189 172 I CA 0.998 62.392 61.300 0.157 0.000 1.462 172 I CB -0.749 37.276 38.000 0.042 0.000 1.092 172 I HN 0.332 nan 8.210 nan 0.000 0.442 173 G N -0.614 108.279 108.800 0.156 0.000 2.470 173 G HA2 -0.225 3.822 3.960 0.146 0.000 0.220 173 G HA3 -0.225 3.822 3.960 0.146 0.000 0.220 173 G C 1.373 176.510 174.900 0.396 0.000 1.121 173 G CA 1.075 46.316 45.100 0.236 0.000 0.766 173 G HN 0.510 nan 8.290 nan 0.000 0.553 174 C N -2.455 117.033 119.300 0.315 0.000 3.227 174 C HA 0.468 5.015 4.460 0.146 0.000 0.291 174 C C 2.915 178.066 174.990 0.269 0.000 2.322 174 C CA 1.478 60.689 59.018 0.322 0.000 1.499 174 C CB -0.436 27.421 27.740 0.195 0.000 1.621 174 C HN 0.354 nan 8.230 nan 0.000 0.665 175 G N 0.364 109.272 108.800 0.179 0.000 2.446 175 G HA2 -0.196 3.852 3.960 0.146 0.000 0.217 175 G HA3 -0.196 3.852 3.960 0.146 0.000 0.217 175 G C 1.377 176.384 174.900 0.180 0.000 1.168 175 G CA 1.484 46.678 45.100 0.157 0.000 0.771 175 G HN 0.618 nan 8.290 nan 0.000 0.551 176 F N 2.574 122.580 119.950 0.093 0.000 2.113 176 F HA -0.108 4.509 4.527 0.151 0.000 0.297 176 F C 3.096 178.961 175.800 0.108 0.000 1.103 176 F CA 2.039 60.072 58.000 0.055 0.000 1.248 176 F CB -0.244 38.740 39.000 -0.027 0.000 0.999 176 F HN 0.259 nan 8.300 nan 0.000 0.475 177 S N -0.909 114.843 115.700 0.086 0.000 2.383 177 S HA -0.213 4.345 4.470 0.146 0.000 0.229 177 S C 1.924 176.706 174.600 0.304 0.000 1.030 177 S CA 1.726 59.985 58.200 0.098 0.000 1.002 177 S CB -1.324 61.960 63.200 0.139 0.000 0.829 177 S HN 0.462 nan 8.310 nan 0.000 0.467 178 T N 1.977 116.720 114.554 0.314 0.000 2.674 178 T HA 0.056 4.493 4.350 0.146 0.000 0.265 178 T C 2.066 176.843 174.700 0.128 0.000 1.039 178 T CA 1.501 63.778 62.100 0.294 0.000 1.150 178 T CB -1.173 67.852 68.868 0.261 0.000 0.864 178 T HN 0.632 nan 8.240 nan 0.000 0.427 179 G N -0.313 108.503 108.800 0.028 0.000 2.404 179 G HA2 -0.217 3.830 3.960 0.146 0.000 0.215 179 G HA3 -0.217 3.830 3.960 0.146 0.000 0.215 179 G C 1.404 176.210 174.900 -0.155 0.000 1.174 179 G CA 0.709 45.773 45.100 -0.060 0.000 0.780 179 G HN 0.519 nan 8.290 nan 0.000 0.537 180 Y N 1.777 121.825 120.300 -0.419 0.000 2.097 180 Y HA -0.061 4.579 4.550 0.149 0.000 0.282 180 Y C 2.839 178.605 175.900 -0.223 0.000 1.152 180 Y CA 1.935 59.761 58.100 -0.456 0.000 1.136 180 Y CB -0.472 37.421 38.460 -0.946 0.000 0.975 180 Y HN 0.138 nan 8.280 nan 0.000 0.498 181 G N -1.404 107.460 108.800 0.107 0.000 2.432 181 G HA2 -0.227 3.820 3.960 0.146 0.000 0.219 181 G HA3 -0.227 3.820 3.960 0.146 0.000 0.219 181 G C 1.817 176.611 174.900 -0.176 0.000 1.135 181 G CA 0.966 45.989 45.100 -0.128 0.000 0.767 181 G HN 0.435 nan 8.290 nan 0.000 0.550 182 S N 0.761 116.421 115.700 -0.066 0.000 2.400 182 S HA -0.051 4.506 4.470 0.146 0.000 0.232 182 S C 2.676 177.323 174.600 0.078 0.000 1.025 182 S CA 1.293 59.514 58.200 0.035 0.000 0.993 182 S CB -0.213 63.048 63.200 0.101 0.000 0.808 182 S HN 0.602 nan 8.310 nan 0.000 0.478 183 A N 0.574 123.277 122.820 -0.194 0.000 1.878 183 A HA 0.106 4.514 4.320 0.146 0.000 0.213 183 A C 2.281 179.725 177.584 -0.232 0.000 1.192 183 A CA 0.950 52.855 52.037 -0.220 0.000 0.619 183 A CB -0.592 18.091 19.000 -0.528 0.000 0.837 183 A HN 0.334 nan 8.150 nan 0.000 0.446 184 V N 1.012 120.717 119.914 -0.349 0.000 2.407 184 V HA -0.150 4.058 4.120 0.146 0.000 0.245 184 V C 1.982 177.938 176.094 -0.231 0.000 1.041 184 V CA 1.971 64.085 62.300 -0.311 0.000 1.040 184 V CB -0.737 30.863 31.823 -0.372 0.000 0.671 184 V HN 0.551 nan 8.190 nan 0.000 0.455 185 N N -0.376 118.166 118.700 -0.262 0.000 2.436 185 N HA 0.033 4.861 4.740 0.146 0.000 0.178 185 N C 1.676 177.101 175.510 -0.141 0.000 1.026 185 N CA 0.947 53.853 53.050 -0.239 0.000 0.880 185 N CB 0.192 38.436 38.487 -0.405 0.000 1.061 185 N HN 0.337 nan 8.380 nan 0.000 0.434 186 V N 1.546 121.401 119.914 -0.098 0.000 2.283 186 V HA 0.056 4.263 4.120 0.146 0.000 0.239 186 V C 2.430 178.529 176.094 0.009 0.000 1.035 186 V CA 1.768 64.053 62.300 -0.024 0.000 1.018 186 V CB -0.997 30.841 31.823 0.024 0.000 0.658 186 V HN 0.224 nan 8.190 nan 0.000 0.459 187 A N -1.239 121.606 122.820 0.042 0.000 1.968 187 A HA -0.079 4.329 4.320 0.146 0.000 0.217 187 A C 1.218 178.752 177.584 -0.084 0.000 1.169 187 A CA 0.980 53.033 52.037 0.026 0.000 0.638 187 A CB -0.354 18.661 19.000 0.025 0.000 0.812 187 A HN 0.592 nan 8.150 nan 0.000 0.446 188 K N -0.705 119.599 120.400 -0.160 0.000 3.393 188 K HA -0.110 4.298 4.320 0.146 0.000 0.272 188 K C -0.523 175.833 176.600 -0.406 0.000 1.004 188 K CA 0.340 56.513 56.287 -0.189 0.000 0.764 188 K CB -2.169 30.292 32.500 -0.065 0.000 1.373 188 K HN 0.262 nan 8.250 nan 0.000 0.458 189 V N 1.651 121.169 119.914 -0.659 0.000 2.720 189 V HA -0.067 4.141 4.120 0.146 0.000 0.307 189 V C 1.346 177.203 176.094 -0.395 0.000 1.071 189 V CA 0.977 62.683 62.300 -0.990 0.000 1.199 189 V CB 0.854 32.332 31.823 -0.574 0.000 0.900 189 V HN 0.532 nan 8.190 nan 0.000 0.494 190 T N 4.252 118.710 114.554 -0.161 0.000 2.929 190 T HA 0.537 4.974 4.350 0.146 0.000 0.284 190 T C -2.737 171.994 174.700 0.051 0.000 1.014 190 T CA -2.434 59.687 62.100 0.035 0.000 1.051 190 T CB 1.684 70.651 68.868 0.165 0.000 1.028 190 T HN 0.423 nan 8.240 nan 0.000 0.485 191 P HA 0.292 nan 4.420 nan 0.000 0.264 191 P C 1.107 178.438 177.300 0.052 0.000 1.193 191 P CA 1.032 64.151 63.100 0.033 0.000 0.763 191 P CB 0.228 31.943 31.700 0.024 0.000 0.810 192 G N 1.802 110.632 108.800 0.051 0.000 2.159 192 G HA2 -0.238 3.810 3.960 0.146 0.000 0.256 192 G HA3 -0.238 3.810 3.960 0.146 0.000 0.256 192 G C 0.400 175.343 174.900 0.073 0.000 0.977 192 G CA 0.335 45.466 45.100 0.052 0.000 0.652 192 G HN 0.756 nan 8.290 nan 0.000 0.531 193 S N -0.376 115.395 115.700 0.119 0.000 2.669 193 S HA 0.759 5.316 4.470 0.146 0.000 0.270 193 S C 0.277 174.973 174.600 0.159 0.000 1.225 193 S CA 0.528 58.831 58.200 0.172 0.000 0.991 193 S CB 1.758 65.191 63.200 0.388 0.000 0.987 193 S HN 1.555 nan 8.310 nan 0.000 0.552 194 T N -1.514 113.130 114.554 0.149 0.000 2.824 194 T HA 0.671 5.109 4.350 0.146 0.000 0.280 194 T C -0.369 174.451 174.700 0.200 0.000 0.995 194 T CA -0.768 61.408 62.100 0.128 0.000 1.009 194 T CB 0.007 68.914 68.868 0.065 0.000 0.955 194 T HN 0.746 nan 8.240 nan 0.000 0.452 195 C N 2.195 121.615 119.300 0.200 0.000 2.707 195 C HA 0.970 5.517 4.460 0.146 0.000 0.313 195 C C 0.200 175.313 174.990 0.205 0.000 1.209 195 C CA -0.762 58.425 59.018 0.281 0.000 1.635 195 C CB 1.175 29.115 27.740 0.334 0.000 2.206 195 C HN 1.239 nan 8.230 nan 0.000 0.485 196 A N 1.527 124.506 122.820 0.264 0.000 2.359 196 A HA 0.786 5.194 4.320 0.146 0.000 0.303 196 A C -1.257 176.530 177.584 0.339 0.000 1.066 196 A CA -0.278 51.874 52.037 0.192 0.000 0.730 196 A CB 0.940 20.032 19.000 0.154 0.000 1.211 196 A HN 0.734 nan 8.150 nan 0.000 0.439 197 V N 2.919 122.952 119.914 0.197 0.000 2.378 197 V HA 0.367 4.575 4.120 0.146 0.000 0.288 197 V C -0.974 175.217 176.094 0.163 0.000 1.016 197 V CA -0.190 62.268 62.300 0.263 0.000 0.840 197 V CB 0.785 32.675 31.823 0.113 0.000 0.994 197 V HN 0.743 nan 8.190 nan 0.000 0.431 198 F N 3.379 123.426 119.950 0.162 0.000 2.390 198 F HA 0.677 5.295 4.527 0.152 0.000 0.361 198 F C 0.945 176.824 175.800 0.131 0.000 1.124 198 F CA 0.252 58.332 58.000 0.133 0.000 1.149 198 F CB 1.449 40.521 39.000 0.121 0.000 1.160 198 F HN 0.743 nan 8.300 nan 0.000 0.501 199 G N 4.303 113.246 108.800 0.240 0.000 3.367 199 G HA2 -0.103 3.945 3.960 0.146 0.000 0.686 199 G HA3 -0.103 3.945 3.960 0.146 0.000 0.686 199 G C -0.979 174.010 174.900 0.149 0.000 1.146 199 G CA -1.128 44.088 45.100 0.193 0.000 0.913 199 G HN 0.671 nan 8.290 nan 0.000 0.554 200 L N 2.768 124.070 121.223 0.132 0.000 3.100 200 L HA 0.480 4.907 4.340 0.146 0.000 0.259 200 L C 1.471 178.399 176.870 0.097 0.000 1.316 200 L CA 0.006 54.917 54.840 0.118 0.000 0.992 200 L CB 0.309 42.456 42.059 0.147 0.000 1.390 200 L HN 0.762 nan 8.230 nan 0.000 0.550 201 G N -0.521 108.333 108.800 0.091 0.000 2.510 201 G HA2 0.356 4.404 3.960 0.146 0.000 0.280 201 G HA3 0.356 4.404 3.960 0.146 0.000 0.280 201 G C 1.026 175.973 174.900 0.079 0.000 1.386 201 G CA 0.220 45.364 45.100 0.075 0.000 1.047 201 G HN 0.263 nan 8.290 nan 0.000 0.527 202 G N -1.342 107.501 108.800 0.072 0.000 2.442 202 G HA2 -0.138 3.910 3.960 0.146 0.000 0.219 202 G HA3 -0.138 3.910 3.960 0.146 0.000 0.219 202 G C 1.595 176.555 174.900 0.099 0.000 1.141 202 G CA 1.523 46.677 45.100 0.089 0.000 0.763 202 G HN 0.415 nan 8.290 nan 0.000 0.554 203 V N 1.311 121.275 119.914 0.083 0.000 2.379 203 V HA 0.012 4.219 4.120 0.146 0.000 0.245 203 V C 3.111 179.237 176.094 0.053 0.000 1.044 203 V CA 1.840 64.185 62.300 0.074 0.000 1.036 203 V CB -1.068 30.802 31.823 0.078 0.000 0.664 203 V HN 0.410 nan 8.190 nan 0.000 0.453 204 G N -0.102 108.739 108.800 0.069 0.000 2.402 204 G HA2 -0.175 3.873 3.960 0.146 0.000 0.216 204 G HA3 -0.175 3.873 3.960 0.146 0.000 0.216 204 G C 1.611 176.532 174.900 0.035 0.000 1.162 204 G CA 0.741 45.875 45.100 0.058 0.000 0.777 204 G HN 0.447 nan 8.290 nan 0.000 0.539 205 L N 0.818 122.081 121.223 0.066 0.000 2.131 205 L HA -0.068 4.360 4.340 0.146 0.000 0.210 205 L C 3.117 180.031 176.870 0.073 0.000 1.092 205 L CA 1.017 55.903 54.840 0.075 0.000 0.759 205 L CB -0.223 41.897 42.059 0.102 0.000 0.903 205 L HN 0.173 nan 8.230 nan 0.000 0.435 206 S N -0.164 115.580 115.700 0.073 0.000 2.402 206 S HA -0.106 4.451 4.470 0.146 0.000 0.229 206 S C 2.172 176.725 174.600 -0.078 0.000 1.021 206 S CA 1.045 59.273 58.200 0.045 0.000 0.974 206 S CB -0.157 63.036 63.200 -0.012 0.000 0.800 206 S HN 0.498 nan 8.310 nan 0.000 0.484 207 A N 1.074 123.812 122.820 -0.136 0.000 1.930 207 A HA -0.003 4.405 4.320 0.146 0.000 0.217 207 A C 2.284 179.683 177.584 -0.308 0.000 1.175 207 A CA 1.159 53.002 52.037 -0.324 0.000 0.627 207 A CB -0.756 17.997 19.000 -0.412 0.000 0.815 207 A HN 0.337 nan 8.150 nan 0.000 0.443 208 V N 0.087 119.913 119.914 -0.146 0.000 2.343 208 V HA -0.334 3.873 4.120 0.146 0.000 0.247 208 V C 2.638 178.700 176.094 -0.053 0.000 1.051 208 V CA 2.330 64.578 62.300 -0.085 0.000 1.036 208 V CB -0.733 31.085 31.823 -0.008 0.000 0.654 208 V HN 0.595 nan 8.190 nan 0.000 0.451 209 M N 0.196 119.807 119.600 0.018 0.000 2.159 209 M HA -0.093 4.475 4.480 0.146 0.000 0.263 209 M C 2.264 178.577 176.300 0.022 0.000 1.063 209 M CA 2.071 57.438 55.300 0.112 0.000 1.110 209 M CB -0.886 31.887 32.600 0.287 0.000 1.374 209 M HN 0.477 nan 8.290 nan 0.000 0.411 210 G N -0.450 108.231 108.800 -0.199 0.000 2.408 210 G HA2 -0.185 3.862 3.960 0.146 0.000 0.217 210 G HA3 -0.185 3.862 3.960 0.146 0.000 0.217 210 G C 1.491 176.148 174.900 -0.406 0.000 1.150 210 G CA 0.912 45.638 45.100 -0.624 0.000 0.776 210 G HN 0.469 nan 8.290 nan 0.000 0.542 211 C N -0.022 119.104 119.300 -0.290 0.000 2.440 211 C HA 0.079 4.627 4.460 0.146 0.000 0.278 211 C C 2.710 177.639 174.990 -0.102 0.000 1.295 211 C CA 1.102 60.008 59.018 -0.187 0.000 1.738 211 C CB -0.525 27.140 27.740 -0.125 0.000 1.987 211 C HN 0.546 nan 8.230 nan 0.000 0.492 212 K N 1.203 121.565 120.400 -0.063 0.000 2.025 212 K HA -0.104 4.303 4.320 0.146 0.000 0.207 212 K C 2.153 178.754 176.600 0.002 0.000 1.049 212 K CA 1.522 57.805 56.287 -0.007 0.000 0.933 212 K CB -0.304 32.215 32.500 0.031 0.000 0.714 212 K HN 0.387 nan 8.250 nan 0.000 0.438 213 A N 1.003 123.823 122.820 -0.000 0.000 1.933 213 A HA -0.093 4.315 4.320 0.146 0.000 0.218 213 A C 2.195 179.768 177.584 -0.020 0.000 1.175 213 A CA 1.819 53.878 52.037 0.037 0.000 0.628 213 A CB -0.646 18.421 19.000 0.111 0.000 0.814 213 A HN 0.472 nan 8.150 nan 0.000 0.444 214 A N -1.864 120.898 122.820 -0.096 0.000 2.209 214 A HA 0.383 4.791 4.320 0.146 0.000 0.212 214 A C 1.794 179.349 177.584 -0.047 0.000 1.158 214 A CA 1.294 53.273 52.037 -0.097 0.000 0.742 214 A CB -0.932 17.964 19.000 -0.173 0.000 0.790 214 A HN 1.938 nan 8.150 nan 0.000 0.472 215 G N -1.986 106.801 108.800 -0.022 0.000 2.132 215 G HA2 0.125 4.172 3.960 0.146 0.000 0.234 215 G HA3 0.125 4.172 3.960 0.146 0.000 0.234 215 G C 0.395 175.303 174.900 0.013 0.000 0.989 215 G CA 0.229 45.330 45.100 0.003 0.000 0.676 215 G HN 1.592 nan 8.290 nan 0.000 0.522 216 A N -0.171 122.654 122.820 0.009 0.000 2.531 216 A HA 0.704 5.112 4.320 0.146 0.000 0.236 216 A C 1.711 179.320 177.584 0.042 0.000 1.062 216 A CA 1.128 53.190 52.037 0.042 0.000 0.760 216 A CB 0.398 19.429 19.000 0.053 0.000 0.995 216 A HN 1.817 nan 8.150 nan 0.000 0.501 217 A N 2.894 125.746 122.820 0.053 0.000 1.930 217 A HA 0.163 4.571 4.320 0.146 0.000 0.215 217 A C 1.186 178.792 177.584 0.036 0.000 1.176 217 A CA 0.912 52.973 52.037 0.039 0.000 0.632 217 A CB 0.040 19.063 19.000 0.038 0.000 0.819 217 A HN 0.789 nan 8.150 nan 0.000 0.445 218 R N -1.192 119.337 120.500 0.047 0.000 2.621 218 R HA 0.688 5.116 4.340 0.146 0.000 0.284 218 R C -1.746 174.585 176.300 0.051 0.000 0.998 218 R CA -0.346 55.776 56.100 0.038 0.000 0.895 218 R CB 1.893 32.212 30.300 0.032 0.000 1.195 218 R HN 0.202 nan 8.270 nan 0.000 0.450 219 I N 4.378 124.967 120.570 0.031 0.000 2.517 219 I HA 0.324 4.582 4.170 0.146 0.000 0.280 219 I C -0.550 175.567 176.117 0.000 0.000 1.061 219 I CA -0.464 60.856 61.300 0.034 0.000 1.091 219 I CB 1.629 39.641 38.000 0.020 0.000 1.205 219 I HN 0.442 nan 8.210 nan 0.000 0.459 220 I N 5.521 126.089 120.570 -0.003 0.000 2.301 220 I HA 0.406 4.664 4.170 0.146 0.000 0.292 220 I C 0.753 176.816 176.117 -0.090 0.000 1.046 220 I CA -0.169 61.093 61.300 -0.063 0.000 1.282 220 I CB 1.172 39.130 38.000 -0.071 0.000 1.409 220 I HN 0.574 nan 8.210 nan 0.000 0.484 221 A N 7.067 129.812 122.820 -0.124 0.000 2.328 221 A HA 0.659 5.066 4.320 0.146 0.000 0.284 221 A C -0.329 177.156 177.584 -0.166 0.000 1.160 221 A CA -0.368 51.606 52.037 -0.105 0.000 0.818 221 A CB 0.587 19.549 19.000 -0.063 0.000 1.087 221 A HN 0.490 nan 8.150 nan 0.000 0.504 222 V N 3.660 123.483 119.914 -0.151 0.000 2.444 222 V HA 0.578 4.786 4.120 0.146 0.000 0.294 222 V C -0.593 175.528 176.094 0.046 0.000 1.022 222 V CA -0.511 61.678 62.300 -0.185 0.000 0.850 222 V CB 1.472 32.865 31.823 -0.717 0.000 0.992 222 V HN 0.980 nan 8.190 nan 0.000 0.426 223 D N 2.585 123.128 120.400 0.238 0.000 2.706 223 D HA 0.320 5.048 4.640 0.146 0.000 0.225 223 D C 0.540 176.949 176.300 0.182 0.000 1.241 223 D CA -0.474 53.658 54.000 0.219 0.000 0.784 223 D CB 2.491 43.428 40.800 0.228 0.000 1.521 223 D HN 0.489 nan 8.370 nan 0.000 0.461 224 I N -0.295 120.337 120.570 0.104 0.000 3.251 224 I HA 0.179 4.437 4.170 0.146 0.000 0.277 224 I C 0.567 176.664 176.117 -0.033 0.000 1.268 224 I CA 0.142 61.481 61.300 0.065 0.000 1.449 224 I CB -0.082 37.962 38.000 0.073 0.000 1.083 224 I HN -0.031 nan 8.210 nan 0.000 0.464 225 N N 3.057 121.698 118.700 -0.098 0.000 2.589 225 N HA 0.099 4.926 4.740 0.146 0.000 0.232 225 N C 0.911 176.132 175.510 -0.482 0.000 1.015 225 N CA -0.427 52.512 53.050 -0.185 0.000 0.931 225 N CB 0.906 39.334 38.487 -0.099 0.000 1.150 225 N HN 0.394 nan 8.380 nan 0.000 0.512 226 K N 1.317 121.352 120.400 -0.608 0.000 2.442 226 K HA -0.053 4.354 4.320 0.146 0.000 0.198 226 K C -0.126 176.042 176.600 -0.720 0.000 1.044 226 K CA 0.928 56.527 56.287 -1.146 0.000 0.948 226 K CB 0.288 32.467 32.500 -0.534 0.000 0.762 226 K HN 0.227 nan 8.250 nan 0.000 0.472 227 D N 1.223 121.406 120.400 -0.362 0.000 2.363 227 D HA -0.032 4.696 4.640 0.146 0.000 0.220 227 D C 1.070 177.305 176.300 -0.108 0.000 0.994 227 D CA 0.615 54.514 54.000 -0.168 0.000 0.890 227 D CB 0.275 41.021 40.800 -0.089 0.000 0.906 227 D HN 0.188 nan 8.370 nan 0.000 0.530 228 K N -0.124 120.177 120.400 -0.165 0.000 2.393 228 K HA 0.060 4.468 4.320 0.146 0.000 0.193 228 K C 1.445 178.148 176.600 0.171 0.000 1.026 228 K CA -0.074 56.215 56.287 0.003 0.000 1.064 228 K CB -0.028 32.486 32.500 0.024 0.000 0.833 228 K HN 0.124 nan 8.250 nan 0.000 0.521 229 F N 1.592 121.559 119.950 0.030 0.000 2.171 229 F HA -0.067 4.547 4.527 0.145 0.000 0.300 229 F C 2.392 178.208 175.800 0.026 0.000 1.090 229 F CA 0.426 58.441 58.000 0.026 0.000 1.293 229 F CB -1.281 37.733 39.000 0.023 0.000 1.013 229 F HN -0.018 nan 8.300 nan 0.000 0.486 230 A N 0.177 123.123 122.820 0.210 0.000 1.877 230 A HA -0.181 4.227 4.320 0.146 0.000 0.216 230 A C 2.396 180.043 177.584 0.105 0.000 1.186 230 A CA 1.480 53.593 52.037 0.127 0.000 0.620 230 A CB -0.487 18.564 19.000 0.085 0.000 0.822 230 A HN 0.099 nan 8.150 nan 0.000 0.443 231 K N -0.176 120.286 120.400 0.104 0.000 2.057 231 K HA -0.038 4.369 4.320 0.146 0.000 0.207 231 K C 2.302 178.960 176.600 0.098 0.000 1.049 231 K CA 1.287 57.628 56.287 0.091 0.000 0.931 231 K CB -0.818 31.733 32.500 0.086 0.000 0.714 231 K HN 0.452 nan 8.250 nan 0.000 0.440 232 A N 2.200 125.094 122.820 0.122 0.000 1.908 232 A HA -0.196 4.211 4.320 0.146 0.000 0.218 232 A C 2.076 179.700 177.584 0.066 0.000 1.181 232 A CA 1.619 53.716 52.037 0.101 0.000 0.627 232 A CB -0.251 18.825 19.000 0.125 0.000 0.818 232 A HN 0.141 nan 8.150 nan 0.000 0.445 233 K N -0.323 120.116 120.400 0.064 0.000 2.057 233 K HA -0.169 4.239 4.320 0.146 0.000 0.207 233 K C 1.952 178.579 176.600 0.046 0.000 1.049 233 K CA 1.499 57.810 56.287 0.040 0.000 0.931 233 K CB -0.480 32.044 32.500 0.040 0.000 0.714 233 K HN 0.799 nan 8.250 nan 0.000 0.440 234 E N 0.971 121.205 120.200 0.057 0.000 2.118 234 E HA -0.154 4.284 4.350 0.146 0.000 0.195 234 E C 1.637 178.274 176.600 0.061 0.000 0.992 234 E CA 0.873 57.306 56.400 0.055 0.000 0.804 234 E CB 0.040 29.775 29.700 0.058 0.000 0.741 234 E HN 0.208 nan 8.360 nan 0.000 0.458 235 L N -1.079 120.186 121.223 0.070 0.000 2.591 235 L HA 0.224 4.652 4.340 0.146 0.000 0.228 235 L C 1.451 178.361 176.870 0.067 0.000 1.133 235 L CA 0.509 55.397 54.840 0.081 0.000 0.880 235 L CB 0.511 42.629 42.059 0.097 0.000 1.033 235 L HN 0.469 nan 8.230 nan 0.000 0.450 236 G N -0.701 108.128 108.800 0.049 0.000 2.421 236 G HA2 -0.159 3.889 3.960 0.146 0.000 0.188 236 G HA3 -0.159 3.889 3.960 0.146 0.000 0.188 236 G C 0.427 175.339 174.900 0.019 0.000 1.001 236 G CA -0.235 44.886 45.100 0.035 0.000 0.693 236 G HN 0.332 nan 8.290 nan 0.000 0.479 237 A N 1.176 124.005 122.820 0.014 0.000 2.546 237 A HA 0.528 4.935 4.320 0.146 0.000 0.243 237 A C 1.675 179.250 177.584 -0.015 0.000 1.063 237 A CA 1.797 53.829 52.037 -0.008 0.000 0.757 237 A CB 0.205 19.192 19.000 -0.023 0.000 0.991 237 A HN 1.374 nan 8.150 nan 0.000 0.503 238 T N 0.013 114.555 114.554 -0.020 0.000 3.044 238 T HA 0.215 4.652 4.350 0.146 0.000 0.255 238 T C 0.418 175.092 174.700 -0.042 0.000 1.073 238 T CA 0.997 63.085 62.100 -0.019 0.000 1.125 238 T CB -0.069 68.795 68.868 -0.006 0.000 0.908 238 T HN 0.729 nan 8.240 nan 0.000 0.480 239 E N -0.820 119.337 120.200 -0.072 0.000 2.366 239 E HA 0.584 5.022 4.350 0.146 0.000 0.278 239 E C -1.756 174.718 176.600 -0.209 0.000 0.923 239 E CA -0.991 55.341 56.400 -0.113 0.000 0.761 239 E CB 2.357 32.007 29.700 -0.084 0.000 1.231 239 E HN 0.131 nan 8.360 nan 0.000 0.443 240 C N 2.787 121.884 119.300 -0.339 0.000 2.431 240 C HA 0.656 5.203 4.460 0.146 0.000 0.321 240 C C -0.490 174.092 174.990 -0.681 0.000 1.202 240 C CA -0.635 57.958 59.018 -0.708 0.000 1.398 240 C CB -0.151 26.849 27.740 -1.234 0.000 2.047 240 C HN 0.617 nan 8.230 nan 0.000 0.465 241 I N 1.165 121.447 120.570 -0.480 0.000 2.730 241 I HA 0.641 4.899 4.170 0.146 0.000 0.298 241 I C -1.008 175.216 176.117 0.178 0.000 1.089 241 I CA -0.374 60.874 61.300 -0.087 0.000 1.041 241 I CB 1.939 39.952 38.000 0.021 0.000 1.235 241 I HN 0.473 nan 8.210 nan 0.000 0.423 242 N N 5.749 124.681 118.700 0.387 0.000 2.446 242 N HA 0.470 5.297 4.740 0.146 0.000 0.265 242 N C -2.185 173.539 175.510 0.357 0.000 0.975 242 N CA -2.513 50.775 53.050 0.396 0.000 0.928 242 N CB 1.995 40.699 38.487 0.361 0.000 1.160 242 N HN 0.351 nan 8.380 nan 0.000 0.495 243 P HA -0.138 nan 4.420 nan 0.000 0.218 243 P C 0.684 178.153 177.300 0.281 0.000 1.146 243 P CA 1.390 64.641 63.100 0.250 0.000 0.813 243 P CB 0.345 32.141 31.700 0.159 0.000 0.778 244 Q N -1.006 118.913 119.800 0.198 0.000 2.364 244 Q HA -0.138 4.289 4.340 0.146 0.000 0.207 244 Q C 1.059 177.117 176.000 0.097 0.000 0.970 244 Q CA 0.881 56.763 55.803 0.131 0.000 0.888 244 Q CB -0.409 28.381 28.738 0.086 0.000 0.951 244 Q HN 0.335 nan 8.270 nan 0.000 0.469 245 D N -0.774 119.677 120.400 0.086 0.000 2.347 245 D HA -0.030 4.697 4.640 0.146 0.000 0.215 245 D C -0.424 175.712 176.300 -0.273 0.000 0.976 245 D CA 0.715 54.637 54.000 -0.130 0.000 0.884 245 D CB 0.188 40.816 40.800 -0.286 0.000 0.915 245 D HN 0.175 nan 8.370 nan 0.000 0.526 246 Y N 0.028 120.349 120.300 0.035 0.000 2.420 246 Y HA 0.313 4.953 4.550 0.149 0.000 0.334 246 Y C 1.570 177.486 175.900 0.026 0.000 1.094 246 Y CA -0.753 57.364 58.100 0.028 0.000 1.126 246 Y CB 1.648 40.125 38.460 0.028 0.000 1.217 246 Y HN -0.406 nan 8.280 nan 0.000 0.462 247 K N 0.754 121.260 120.400 0.177 0.000 2.242 247 K HA 0.093 4.501 4.320 0.146 0.000 0.200 247 K C 0.136 176.803 176.600 0.111 0.000 1.050 247 K CA 0.422 56.774 56.287 0.109 0.000 0.981 247 K CB 0.312 32.853 32.500 0.069 0.000 0.795 247 K HN 0.479 nan 8.250 nan 0.000 0.477 248 K N 1.891 122.376 120.400 0.142 0.000 2.185 248 K HA 0.176 4.584 4.320 0.146 0.000 0.271 248 K C -2.587 174.046 176.600 0.054 0.000 1.013 248 K CA -1.998 54.338 56.287 0.083 0.000 0.943 248 K CB 0.798 33.342 32.500 0.073 0.000 0.998 248 K HN -0.216 nan 8.250 nan 0.000 0.468 249 P HA -0.057 nan 4.420 nan 0.000 0.266 249 P C 0.557 177.839 177.300 -0.030 0.000 1.195 249 P CA -0.012 63.093 63.100 0.010 0.000 0.768 249 P CB 0.441 32.141 31.700 0.001 0.000 0.838 250 I N 2.970 123.529 120.570 -0.019 0.000 2.264 250 I HA -0.284 3.973 4.170 0.146 0.000 0.248 250 I C 2.132 178.227 176.117 -0.037 0.000 1.111 250 I CA 1.646 62.902 61.300 -0.073 0.000 1.382 250 I CB -0.577 37.435 38.000 0.020 0.000 1.060 250 I HN 0.421 nan 8.210 nan 0.000 0.418 251 Q N -0.128 119.684 119.800 0.021 0.000 2.170 251 Q HA -0.218 4.210 4.340 0.146 0.000 0.203 251 Q C 1.586 177.565 176.000 -0.036 0.000 0.976 251 Q CA 1.410 57.222 55.803 0.016 0.000 0.858 251 Q CB -0.730 28.000 28.738 -0.013 0.000 0.907 251 Q HN 0.498 nan 8.270 nan 0.000 0.433 252 E N 1.003 121.173 120.200 -0.050 0.000 2.072 252 E HA -0.046 4.392 4.350 0.146 0.000 0.190 252 E C 2.427 178.984 176.600 -0.072 0.000 0.982 252 E CA 1.008 57.376 56.400 -0.055 0.000 0.803 252 E CB -0.289 29.388 29.700 -0.039 0.000 0.755 252 E HN 0.231 nan 8.360 nan 0.000 0.453 253 V N 1.757 121.596 119.914 -0.125 0.000 2.287 253 V HA -0.257 3.950 4.120 0.146 0.000 0.248 253 V C 2.569 178.577 176.094 -0.142 0.000 1.053 253 V CA 1.497 63.683 62.300 -0.190 0.000 1.027 253 V CB -0.596 30.922 31.823 -0.509 0.000 0.646 253 V HN 0.173 nan 8.190 nan 0.000 0.447 254 L N -0.642 120.506 121.223 -0.126 0.000 2.046 254 L HA -0.207 4.221 4.340 0.146 0.000 0.208 254 L C 2.588 179.432 176.870 -0.042 0.000 1.077 254 L CA 1.782 56.577 54.840 -0.076 0.000 0.747 254 L CB -0.573 41.466 42.059 -0.033 0.000 0.896 254 L HN 0.262 nan 8.230 nan 0.000 0.432 255 K N 0.014 120.389 120.400 -0.042 0.000 2.057 255 K HA -0.189 4.219 4.320 0.146 0.000 0.207 255 K C 1.942 178.527 176.600 -0.025 0.000 1.049 255 K CA 1.463 57.728 56.287 -0.036 0.000 0.931 255 K CB -0.102 32.362 32.500 -0.060 0.000 0.714 255 K HN 0.340 nan 8.250 nan 0.000 0.440 256 E N 0.153 120.335 120.200 -0.029 0.000 2.347 256 E HA -0.088 4.350 4.350 0.146 0.000 0.196 256 E C 1.646 178.242 176.600 -0.007 0.000 1.008 256 E CA 0.783 57.174 56.400 -0.015 0.000 0.852 256 E CB 0.057 29.750 29.700 -0.012 0.000 0.783 256 E HN 0.303 nan 8.360 nan 0.000 0.505 257 M N -0.232 119.359 119.600 -0.014 0.000 2.541 257 M HA -0.008 4.559 4.480 0.146 0.000 0.252 257 M C 1.047 177.346 176.300 -0.001 0.000 1.125 257 M CA 0.883 56.179 55.300 -0.008 0.000 1.091 257 M CB 0.557 33.144 32.600 -0.021 0.000 1.420 257 M HN 0.012 nan 8.290 nan 0.000 0.486 258 T N -4.348 110.207 114.554 0.003 0.000 3.442 258 T HA 0.207 4.644 4.350 0.146 0.000 0.295 258 T C -0.044 174.674 174.700 0.030 0.000 1.007 258 T CA -0.471 61.638 62.100 0.014 0.000 0.962 258 T CB -0.053 68.825 68.868 0.017 0.000 1.187 258 T HN 0.254 nan 8.240 nan 0.000 0.490 259 D N 0.879 121.295 120.400 0.027 0.000 2.699 259 D HA -0.123 4.605 4.640 0.146 0.000 0.239 259 D C 1.283 177.640 176.300 0.094 0.000 1.136 259 D CA 2.037 56.062 54.000 0.042 0.000 0.668 259 D CB -1.474 39.344 40.800 0.030 0.000 1.060 259 D HN 1.238 nan 8.370 nan 0.000 0.429 260 G N -1.793 107.040 108.800 0.056 0.000 2.195 260 G HA2 0.316 4.364 3.960 0.146 0.000 0.224 260 G HA3 0.316 4.364 3.960 0.146 0.000 0.224 260 G C 0.966 175.852 174.900 -0.023 0.000 0.990 260 G CA 0.551 45.664 45.100 0.021 0.000 0.639 260 G HN 1.776 nan 8.290 nan 0.000 0.514 261 G N -1.962 106.868 108.800 0.049 0.000 2.316 261 G HA2 0.531 4.579 3.960 0.146 0.000 0.468 261 G HA3 0.531 4.579 3.960 0.146 0.000 0.468 261 G C -0.099 174.832 174.900 0.052 0.000 1.523 261 G CA 0.227 45.339 45.100 0.020 0.000 0.972 261 G HN 1.855 nan 8.290 nan 0.000 0.667 262 V N -0.856 119.070 119.914 0.020 0.000 3.133 262 V HA 0.533 4.740 4.120 0.146 0.000 0.305 262 V C 1.028 177.081 176.094 -0.069 0.000 1.084 262 V CA 0.603 62.909 62.300 0.009 0.000 1.089 262 V CB 1.438 33.291 31.823 0.051 0.000 1.073 262 V HN 0.684 nan 8.190 nan 0.000 0.477 263 D N 0.659 120.978 120.400 -0.136 0.000 2.162 263 D HA 0.087 4.814 4.640 0.146 0.000 0.203 263 D C -0.035 175.766 176.300 -0.832 0.000 0.967 263 D CA 1.823 55.543 54.000 -0.467 0.000 0.840 263 D CB 0.073 40.592 40.800 -0.470 0.000 0.972 263 D HN 0.576 nan 8.370 nan 0.000 0.482 264 F N 0.070 120.007 119.950 -0.021 0.000 2.557 264 F HA 0.251 4.858 4.527 0.133 0.000 0.316 264 F C -0.062 175.651 175.800 -0.145 0.000 1.141 264 F CA -1.060 56.866 58.000 -0.124 0.000 0.922 264 F CB 1.978 40.943 39.000 -0.058 0.000 1.194 264 F HN -0.338 nan 8.300 nan 0.000 0.443 265 S N 1.878 117.488 115.700 -0.150 0.000 2.536 265 S HA 0.874 5.432 4.470 0.146 0.000 0.298 265 S C -1.291 173.117 174.600 -0.319 0.000 1.083 265 S CA -0.707 57.467 58.200 -0.043 0.000 0.995 265 S CB 1.621 64.859 63.200 0.064 0.000 1.058 265 S HN 0.342 nan 8.310 nan 0.000 0.488 266 F N 0.684 120.772 119.950 0.229 0.000 2.547 266 F HA 0.510 5.138 4.527 0.170 0.000 0.316 266 F C 0.256 176.184 175.800 0.213 0.000 1.121 266 F CA -0.638 57.473 58.000 0.186 0.000 0.911 266 F CB 1.887 40.978 39.000 0.151 0.000 1.179 266 F HN 0.593 nan 8.300 nan 0.000 0.443 267 E N 2.811 123.175 120.200 0.274 0.000 2.134 267 E HA 0.464 4.902 4.350 0.146 0.000 0.278 267 E C -1.091 175.643 176.600 0.223 0.000 0.959 267 E CA -0.261 56.252 56.400 0.187 0.000 0.783 267 E CB 1.827 31.551 29.700 0.040 0.000 1.095 267 E HN 0.517 nan 8.360 nan 0.000 0.399 268 V N 6.890 126.949 119.914 0.240 0.000 2.647 268 V HA 0.241 4.448 4.120 0.146 0.000 0.305 268 V C 0.627 176.826 176.094 0.176 0.000 1.162 268 V CA -0.070 62.345 62.300 0.192 0.000 1.248 268 V CB -0.313 31.615 31.823 0.175 0.000 1.508 268 V HN 0.645 nan 8.190 nan 0.000 0.647 269 I N 0.325 120.997 120.570 0.170 0.000 3.814 269 I HA 0.566 4.823 4.170 0.146 0.000 0.264 269 I C 1.537 177.755 176.117 0.167 0.000 1.145 269 I CA 0.657 62.057 61.300 0.166 0.000 1.375 269 I CB 0.746 38.848 38.000 0.170 0.000 1.638 269 I HN 0.450 nan 8.210 nan 0.000 0.432 270 G N 2.482 111.357 108.800 0.126 0.000 2.245 270 G HA2 -0.110 3.938 3.960 0.146 0.000 0.130 270 G HA3 -0.110 3.938 3.960 0.146 0.000 0.130 270 G C -0.245 174.680 174.900 0.041 0.000 1.040 270 G CA -0.650 44.501 45.100 0.085 0.000 0.713 270 G HN 0.211 nan 8.290 nan 0.000 0.488 271 R N -0.655 119.874 120.500 0.048 0.000 2.686 271 R HA 0.636 5.063 4.340 0.146 0.000 0.286 271 R C 1.497 177.809 176.300 0.020 0.000 0.969 271 R CA -1.002 55.117 56.100 0.032 0.000 0.898 271 R CB 1.352 31.683 30.300 0.051 0.000 1.183 271 R HN 0.071 nan 8.270 nan 0.000 0.456 272 L N 1.346 122.577 121.223 0.014 0.000 2.083 272 L HA -0.220 4.208 4.340 0.146 0.000 0.209 272 L C 1.727 178.601 176.870 0.007 0.000 1.083 272 L CA 1.502 56.353 54.840 0.017 0.000 0.752 272 L CB -0.462 41.607 42.059 0.016 0.000 0.899 272 L HN 0.755 nan 8.230 nan 0.000 0.433 273 D N -0.609 119.795 120.400 0.006 0.000 2.117 273 D HA -0.201 4.527 4.640 0.146 0.000 0.197 273 D C 1.913 178.191 176.300 -0.037 0.000 0.987 273 D CA 1.983 55.981 54.000 -0.003 0.000 0.829 273 D CB -0.878 39.934 40.800 0.019 0.000 0.961 273 D HN 0.361 nan 8.370 nan 0.000 0.460 274 T N -2.084 112.447 114.554 -0.037 0.000 2.951 274 T HA 0.022 4.460 4.350 0.146 0.000 0.268 274 T C 2.165 176.688 174.700 -0.295 0.000 1.073 274 T CA 0.674 62.685 62.100 -0.148 0.000 1.134 274 T CB -0.413 68.456 68.868 0.002 0.000 0.884 274 T HN 0.089 nan 8.240 nan 0.000 0.479 275 M N -0.038 119.491 119.600 -0.118 0.000 2.175 275 M HA 0.110 4.678 4.480 0.146 0.000 0.264 275 M C 2.429 178.676 176.300 -0.089 0.000 1.063 275 M CA 1.477 56.747 55.300 -0.050 0.000 1.119 275 M CB -0.442 32.211 32.600 0.090 0.000 1.377 275 M HN 0.245 nan 8.290 nan 0.000 0.415 276 M N 0.799 120.342 119.600 -0.095 0.000 2.099 276 M HA -0.042 4.526 4.480 0.146 0.000 0.262 276 M C 2.224 178.394 176.300 -0.217 0.000 1.067 276 M CA 2.107 57.322 55.300 -0.141 0.000 1.124 276 M CB -0.615 31.935 32.600 -0.084 0.000 1.353 276 M HN 0.191 nan 8.290 nan 0.000 0.410 277 A N -1.293 121.391 122.820 -0.225 0.000 1.908 277 A HA -0.175 4.232 4.320 0.146 0.000 0.218 277 A C 2.360 179.736 177.584 -0.346 0.000 1.181 277 A CA 2.282 54.188 52.037 -0.219 0.000 0.627 277 A CB -1.422 17.504 19.000 -0.123 0.000 0.818 277 A HN 0.610 nan 8.150 nan 0.000 0.445 278 S N -0.825 114.475 115.700 -0.666 0.000 2.368 278 S HA -0.142 4.415 4.470 0.146 0.000 0.225 278 S C 1.941 176.375 174.600 -0.276 0.000 1.030 278 S CA 1.528 59.387 58.200 -0.568 0.000 0.999 278 S CB -0.449 62.390 63.200 -0.602 0.000 0.844 278 S HN 0.527 nan 8.310 nan 0.000 0.459 279 L N 1.581 122.597 121.223 -0.346 0.000 2.046 279 L HA 0.123 4.551 4.340 0.146 0.000 0.208 279 L C 2.085 178.743 176.870 -0.354 0.000 1.077 279 L CA 1.721 56.272 54.840 -0.482 0.000 0.747 279 L CB -0.654 40.877 42.059 -0.881 0.000 0.896 279 L HN 0.387 nan 8.230 nan 0.000 0.432 280 L N -0.506 120.547 121.223 -0.283 0.000 2.201 280 L HA -0.202 4.226 4.340 0.146 0.000 0.212 280 L C 2.701 179.487 176.870 -0.141 0.000 1.105 280 L CA 1.092 55.809 54.840 -0.204 0.000 0.775 280 L CB -0.794 41.168 42.059 -0.162 0.000 0.913 280 L HN 0.647 nan 8.230 nan 0.000 0.440 281 C N -1.392 117.854 119.300 -0.091 0.000 2.562 281 C HA 0.124 4.671 4.460 0.146 0.000 0.266 281 C C 1.717 176.684 174.990 -0.039 0.000 1.382 281 C CA -1.457 57.546 59.018 -0.025 0.000 1.742 281 C CB -1.999 25.801 27.740 0.101 0.000 1.812 281 C HN 0.620 nan 8.230 nan 0.000 0.559 282 C N 1.164 120.413 119.300 -0.084 0.000 2.466 282 C HA 0.424 4.972 4.460 0.146 0.000 0.379 282 C C 0.749 175.686 174.990 -0.088 0.000 1.251 282 C CA -0.807 58.161 59.018 -0.083 0.000 2.263 282 C CB -0.461 27.205 27.740 -0.124 0.000 2.511 282 C HN 0.684 nan 8.230 nan 0.000 0.573 283 H N 2.305 121.298 119.070 -0.129 0.000 3.064 283 H HA -0.013 4.628 4.556 0.140 0.000 0.329 283 H C 1.429 176.686 175.328 -0.119 0.000 1.020 283 H CA 1.781 57.761 56.048 -0.113 0.000 1.402 283 H CB 0.793 30.487 29.762 -0.113 0.000 1.379 283 H HN 0.983 nan 8.280 nan 0.000 0.594 284 E N 3.300 123.288 120.200 -0.353 0.000 2.265 284 E HA -0.103 4.334 4.350 0.146 0.000 0.196 284 E C 1.237 177.843 176.600 0.010 0.000 0.996 284 E CA 1.034 57.336 56.400 -0.164 0.000 0.832 284 E CB 0.121 29.692 29.700 -0.215 0.000 0.756 284 E HN 0.547 nan 8.360 nan 0.000 0.491 285 A N 0.683 123.665 122.820 0.270 0.000 2.140 285 A HA 0.146 4.554 4.320 0.146 0.000 0.209 285 A C 1.984 179.603 177.584 0.057 0.000 1.181 285 A CA 0.463 52.596 52.037 0.160 0.000 0.824 285 A CB 0.155 19.258 19.000 0.171 0.000 0.879 285 A HN 0.604 nan 8.150 nan 0.000 0.480 286 C N -2.640 116.691 119.300 0.052 0.000 3.722 286 C HA 0.589 5.136 4.460 0.146 0.000 0.279 286 C C 1.067 175.963 174.990 -0.157 0.000 1.819 286 C CA -0.411 58.551 59.018 -0.094 0.000 1.744 286 C CB -0.762 26.867 27.740 -0.185 0.000 3.247 286 C HN 0.496 nan 8.230 nan 0.000 0.549 287 G N 1.015 109.753 108.800 -0.104 0.000 2.448 287 G HA2 0.556 4.604 3.960 0.146 0.000 0.285 287 G HA3 0.556 4.604 3.960 0.146 0.000 0.285 287 G C -0.716 174.069 174.900 -0.192 0.000 1.176 287 G CA 0.163 45.148 45.100 -0.192 0.000 0.852 287 G HN 0.362 nan 8.290 nan 0.000 0.530 288 T N 0.033 114.434 114.554 -0.254 0.000 2.848 288 T HA 0.560 4.998 4.350 0.146 0.000 0.285 288 T C -0.490 174.148 174.700 -0.103 0.000 0.995 288 T CA -0.368 61.662 62.100 -0.117 0.000 0.970 288 T CB 1.661 70.518 68.868 -0.017 0.000 0.976 288 T HN 0.533 nan 8.240 nan 0.000 0.441 289 S N 2.185 117.862 115.700 -0.038 0.000 2.532 289 S HA 0.704 5.261 4.470 0.146 0.000 0.299 289 S C -0.847 173.805 174.600 0.088 0.000 1.105 289 S CA -0.540 57.633 58.200 -0.044 0.000 1.018 289 S CB 0.752 63.901 63.200 -0.084 0.000 1.021 289 S HN 0.478 nan 8.310 nan 0.000 0.483 290 V N 6.312 126.188 119.914 -0.064 0.000 2.417 290 V HA 0.502 4.710 4.120 0.146 0.000 0.291 290 V C -0.201 175.960 176.094 0.113 0.000 1.024 290 V CA -0.678 61.637 62.300 0.025 0.000 0.861 290 V CB 1.500 33.317 31.823 -0.011 0.000 0.985 290 V HN 0.823 nan 8.190 nan 0.000 0.436 291 I N 4.882 125.505 120.570 0.088 0.000 2.325 291 I HA 0.248 4.506 4.170 0.146 0.000 0.291 291 I C 0.665 176.829 176.117 0.080 0.000 1.019 291 I CA 0.045 61.390 61.300 0.076 0.000 1.302 291 I CB 1.529 39.510 38.000 -0.032 0.000 1.401 291 I HN 0.420 nan 8.210 nan 0.000 0.485 292 V N 5.078 125.067 119.914 0.124 0.000 3.013 292 V HA 0.172 4.380 4.120 0.146 0.000 0.238 292 V C 1.302 177.457 176.094 0.101 0.000 1.161 292 V CA 0.246 62.621 62.300 0.125 0.000 1.170 292 V CB 0.081 32.005 31.823 0.168 0.000 0.917 292 V HN 0.835 nan 8.190 nan 0.000 0.478 293 G N 0.718 109.584 108.800 0.110 0.000 2.554 293 G HA2 0.353 4.401 3.960 0.146 0.000 0.238 293 G HA3 0.353 4.401 3.960 0.146 0.000 0.238 293 G C -0.462 174.485 174.900 0.078 0.000 1.259 293 G CA 0.013 45.181 45.100 0.113 0.000 0.843 293 G HN 0.110 nan 8.290 nan 0.000 0.582 294 V N 5.119 125.095 119.914 0.104 0.000 2.385 294 V HA 0.236 4.444 4.120 0.146 0.000 0.269 294 V C -1.336 174.716 176.094 -0.071 0.000 1.043 294 V CA -1.158 61.159 62.300 0.029 0.000 0.906 294 V CB 1.182 33.058 31.823 0.088 0.000 0.995 294 V HN 0.690 nan 8.190 nan 0.000 0.467 295 P HA 0.323 nan 4.420 nan 0.000 0.274 295 P C -2.775 174.448 177.300 -0.128 0.000 1.237 295 P CA -1.826 61.225 63.100 -0.082 0.000 0.793 295 P CB 0.240 31.910 31.700 -0.049 0.000 0.977 296 P HA 0.093 nan 4.420 nan 0.000 0.268 296 P C -0.194 177.065 177.300 -0.069 0.000 1.205 296 P CA 0.180 63.215 63.100 -0.108 0.000 0.771 296 P CB 0.080 31.738 31.700 -0.069 0.000 0.858 297 A N 2.833 125.618 122.820 -0.058 0.000 2.565 297 A HA 0.146 4.554 4.320 0.146 0.000 0.237 297 A C 1.046 178.614 177.584 -0.026 0.000 1.053 297 A CA 0.742 52.758 52.037 -0.035 0.000 0.755 297 A CB -1.007 17.980 19.000 -0.021 0.000 0.980 297 A HN 0.625 nan 8.150 nan 0.000 0.506 298 S N 0.140 115.827 115.700 -0.022 0.000 3.533 298 S HA -0.185 4.373 4.470 0.146 0.000 0.347 298 S C 0.051 174.641 174.600 -0.017 0.000 1.101 298 S CA 1.689 59.879 58.200 -0.018 0.000 1.009 298 S CB -1.694 61.499 63.200 -0.012 0.000 0.916 298 S HN 0.845 nan 8.310 nan 0.000 0.496 299 Q N 0.616 120.404 119.800 -0.020 0.000 2.316 299 Q HA 0.516 4.943 4.340 0.146 0.000 0.264 299 Q C -0.559 175.433 176.000 -0.012 0.000 0.987 299 Q CA -0.765 55.029 55.803 -0.015 0.000 0.852 299 Q CB 1.051 29.780 28.738 -0.016 0.000 1.287 299 Q HN 0.235 nan 8.270 nan 0.000 0.448 300 N N 1.756 120.453 118.700 -0.004 0.000 2.384 300 N HA 0.501 5.328 4.740 0.146 0.000 0.301 300 N C -0.971 174.552 175.510 0.021 0.000 1.133 300 N CA -0.537 52.515 53.050 0.004 0.000 0.853 300 N CB 1.303 39.791 38.487 0.003 0.000 1.241 300 N HN 0.392 nan 8.380 nan 0.000 0.502 301 L N 0.151 121.401 121.223 0.044 0.000 2.357 301 L HA 0.390 4.818 4.340 0.146 0.000 0.273 301 L C 0.624 177.535 176.870 0.068 0.000 1.080 301 L CA -0.550 54.334 54.840 0.074 0.000 0.803 301 L CB 1.351 43.506 42.059 0.160 0.000 1.174 301 L HN 0.422 nan 8.230 nan 0.000 0.443 302 S N 3.803 119.531 115.700 0.047 0.000 2.423 302 S HA 0.524 5.082 4.470 0.146 0.000 0.317 302 S C -0.513 174.103 174.600 0.028 0.000 1.065 302 S CA -0.667 57.552 58.200 0.031 0.000 1.111 302 S CB -0.037 63.170 63.200 0.012 0.000 0.968 302 S HN 0.309 nan 8.310 nan 0.000 0.474 303 I N 5.177 125.774 120.570 0.045 0.000 2.406 303 I HA 0.337 4.595 4.170 0.146 0.000 0.290 303 I C 0.138 176.259 176.117 0.006 0.000 0.999 303 I CA -0.805 60.510 61.300 0.025 0.000 1.124 303 I CB 1.587 39.650 38.000 0.106 0.000 1.289 303 I HN 0.599 nan 8.210 nan 0.000 0.441 304 N N 8.526 127.209 118.700 -0.028 0.000 2.430 304 N HA 0.198 5.026 4.740 0.146 0.000 0.265 304 N C -1.891 173.603 175.510 -0.027 0.000 1.100 304 N CA -1.433 51.601 53.050 -0.026 0.000 0.961 304 N CB 1.893 40.355 38.487 -0.041 0.000 1.075 304 N HN 0.244 nan 8.380 nan 0.000 0.478 305 P HA -0.090 nan 4.420 nan 0.000 0.219 305 P C 1.574 178.863 177.300 -0.019 0.000 1.146 305 P CA 0.942 64.043 63.100 0.000 0.000 0.808 305 P CB 0.224 31.929 31.700 0.008 0.000 0.779 306 M N -1.466 118.117 119.600 -0.030 0.000 2.346 306 M HA -0.102 4.465 4.480 0.146 0.000 0.263 306 M C 1.888 178.153 176.300 -0.058 0.000 1.064 306 M CA 1.342 56.619 55.300 -0.038 0.000 1.083 306 M CB -1.435 31.142 32.600 -0.039 0.000 1.399 306 M HN 0.065 nan 8.290 nan 0.000 0.435 307 L N -0.838 120.337 121.223 -0.079 0.000 2.131 307 L HA -0.208 4.219 4.340 0.146 0.000 0.210 307 L C 2.135 178.938 176.870 -0.112 0.000 1.092 307 L CA 0.907 55.674 54.840 -0.122 0.000 0.759 307 L CB -0.480 41.469 42.059 -0.183 0.000 0.903 307 L HN 0.298 nan 8.230 nan 0.000 0.435 308 L N -1.803 119.380 121.223 -0.066 0.000 2.357 308 L HA -0.057 4.371 4.340 0.146 0.000 0.211 308 L C 2.284 179.141 176.870 -0.022 0.000 1.075 308 L CA -0.026 54.794 54.840 -0.034 0.000 0.830 308 L CB -0.239 41.832 42.059 0.020 0.000 0.996 308 L HN 0.135 nan 8.230 nan 0.000 0.467 309 L N 0.708 121.918 121.223 -0.021 0.000 2.187 309 L HA -0.194 4.233 4.340 0.146 0.000 0.213 309 L C 2.612 179.470 176.870 -0.019 0.000 1.100 309 L CA 2.256 57.087 54.840 -0.015 0.000 0.765 309 L CB -0.611 41.439 42.059 -0.015 0.000 0.904 309 L HN 0.415 nan 8.230 nan 0.000 0.437 310 T N -4.256 110.281 114.554 -0.029 0.000 3.035 310 T HA 0.204 4.641 4.350 0.146 0.000 0.268 310 T C 1.401 176.092 174.700 -0.015 0.000 1.109 310 T CA 0.660 62.745 62.100 -0.026 0.000 1.119 310 T CB -0.085 68.759 68.868 -0.041 0.000 0.900 310 T HN 0.512 nan 8.240 nan 0.000 0.503 311 G N 0.583 109.372 108.800 -0.018 0.000 2.507 311 G HA2 -0.067 3.981 3.960 0.146 0.000 0.205 311 G HA3 -0.067 3.981 3.960 0.146 0.000 0.205 311 G C 0.068 174.955 174.900 -0.022 0.000 0.996 311 G CA -0.786 44.306 45.100 -0.013 0.000 0.776 311 G HN 0.509 nan 8.290 nan 0.000 0.532 312 R N 0.408 120.887 120.500 -0.035 0.000 2.615 312 R HA 0.591 5.019 4.340 0.146 0.000 0.270 312 R C -0.506 175.787 176.300 -0.011 0.000 1.081 312 R CA 0.305 56.376 56.100 -0.049 0.000 1.154 312 R CB 0.718 30.959 30.300 -0.099 0.000 1.063 312 R HN 0.108 nan 8.270 nan 0.000 0.519 313 T N 1.446 116.000 114.554 0.001 0.000 2.812 313 T HA 0.247 4.684 4.350 0.146 0.000 0.282 313 T C -1.533 173.250 174.700 0.139 0.000 0.990 313 T CA -0.519 61.617 62.100 0.060 0.000 0.960 313 T CB 0.921 69.812 68.868 0.040 0.000 0.948 313 T HN 0.400 nan 8.240 nan 0.000 0.438 314 W N 5.846 127.116 121.300 -0.051 0.000 2.600 314 W HA 0.634 5.273 4.660 -0.035 0.000 0.325 314 W C -0.777 175.713 176.519 -0.048 0.000 1.034 314 W CA -1.563 55.747 57.345 -0.058 0.000 1.226 314 W CB 0.870 30.295 29.460 -0.058 0.000 1.379 314 W HN 0.692 nan 8.180 nan 0.000 0.466 315 K N 4.041 124.490 120.400 0.081 0.000 2.548 315 K HA 0.922 5.330 4.320 0.146 0.000 0.282 315 K C -0.732 175.799 176.600 -0.115 0.000 1.006 315 K CA -1.030 55.213 56.287 -0.074 0.000 0.892 315 K CB 1.760 34.257 32.500 -0.006 0.000 1.499 315 K HN 0.550 nan 8.250 nan 0.000 0.433 316 G N -0.510 108.210 108.800 -0.133 0.000 2.733 316 G HA2 0.837 4.885 3.960 0.146 0.000 0.288 316 G HA3 0.837 4.885 3.960 0.146 0.000 0.288 316 G C -1.673 173.189 174.900 -0.063 0.000 1.373 316 G CA -0.604 44.435 45.100 -0.102 0.000 0.895 316 G HN 0.843 nan 8.290 nan 0.000 0.479 317 A N -1.240 121.566 122.820 -0.022 0.000 2.597 317 A HA 0.776 5.183 4.320 0.146 0.000 0.292 317 A C -0.783 176.845 177.584 0.074 0.000 1.057 317 A CA 0.042 52.084 52.037 0.010 0.000 0.674 317 A CB 0.993 20.014 19.000 0.035 0.000 1.278 317 A HN 2.214 nan 8.150 nan 0.000 0.416 318 V N -1.398 118.597 119.914 0.134 0.000 2.732 318 V HA 0.754 4.962 4.120 0.146 0.000 0.310 318 V C 0.599 176.921 176.094 0.380 0.000 1.053 318 V CA -0.043 62.424 62.300 0.278 0.000 0.957 318 V CB 0.840 32.888 31.823 0.375 0.000 1.018 318 V HN 1.570 nan 8.190 nan 0.000 0.452 319 Y N 2.115 122.645 120.300 0.382 0.000 4.079 319 Y HA -0.264 4.372 4.550 0.143 0.000 0.223 319 Y C 1.683 177.742 175.900 0.265 0.000 1.155 319 Y CA 0.846 59.132 58.100 0.309 0.000 1.805 319 Y CB -0.967 37.522 38.460 0.048 0.000 1.571 319 Y HN 1.790 nan 8.280 nan 0.000 0.654 320 G N -0.540 108.462 108.800 0.337 0.000 2.203 320 G HA2 -0.082 3.966 3.960 0.146 0.000 0.263 320 G HA3 -0.082 3.966 3.960 0.146 0.000 0.263 320 G C 1.216 176.084 174.900 -0.053 0.000 1.012 320 G CA 1.054 46.247 45.100 0.156 0.000 0.749 320 G HN 1.902 nan 8.290 nan 0.000 0.512 321 G N -1.962 106.858 108.800 0.034 0.000 2.184 321 G HA2 -0.265 3.783 3.960 0.146 0.000 0.264 321 G HA3 -0.265 3.783 3.960 0.146 0.000 0.264 321 G C 0.466 175.305 174.900 -0.102 0.000 0.975 321 G CA 0.473 45.536 45.100 -0.062 0.000 0.642 321 G HN 1.218 nan 8.290 nan 0.000 0.536 322 F N 1.674 121.620 119.950 -0.008 0.000 2.495 322 F HA 0.356 4.975 4.527 0.154 0.000 0.365 322 F C 1.361 177.063 175.800 -0.163 0.000 1.090 322 F CA 0.000 57.943 58.000 -0.096 0.000 1.235 322 F CB 0.685 39.580 39.000 -0.175 0.000 1.119 322 F HN -0.131 nan 8.300 nan 0.000 0.562 323 K N 2.677 123.126 120.400 0.081 0.000 2.378 323 K HA 0.031 4.439 4.320 0.146 0.000 0.288 323 K C 1.162 177.700 176.600 -0.102 0.000 1.057 323 K CA 0.070 56.349 56.287 -0.014 0.000 0.971 323 K CB 0.887 33.389 32.500 0.004 0.000 0.975 323 K HN 0.830 nan 8.250 nan 0.000 0.475 324 S N 3.782 119.351 115.700 -0.218 0.000 2.377 324 S HA -0.305 4.252 4.470 0.146 0.000 0.224 324 S C 1.903 176.360 174.600 -0.238 0.000 1.042 324 S CA 1.437 59.412 58.200 -0.375 0.000 1.086 324 S CB -0.176 62.844 63.200 -0.301 0.000 0.995 324 S HN 0.694 nan 8.310 nan 0.000 0.428 325 K N 1.759 122.078 120.400 -0.135 0.000 2.097 325 K HA -0.133 4.274 4.320 0.146 0.000 0.205 325 K C 2.489 179.043 176.600 -0.076 0.000 1.050 325 K CA 1.483 57.717 56.287 -0.089 0.000 0.938 325 K CB -0.175 32.290 32.500 -0.058 0.000 0.718 325 K HN 0.834 nan 8.250 nan 0.000 0.442 326 E N -1.322 118.840 120.200 -0.064 0.000 2.170 326 E HA -0.045 4.392 4.350 0.146 0.000 0.191 326 E C 1.947 178.519 176.600 -0.047 0.000 0.981 326 E CA 0.986 57.363 56.400 -0.039 0.000 0.830 326 E CB -0.181 29.511 29.700 -0.013 0.000 0.775 326 E HN 0.300 nan 8.360 nan 0.000 0.470 327 G N 1.264 110.020 108.800 -0.074 0.000 2.394 327 G HA2 -0.152 3.896 3.960 0.146 0.000 0.215 327 G HA3 -0.152 3.896 3.960 0.146 0.000 0.215 327 G C 1.514 176.251 174.900 -0.273 0.000 1.165 327 G CA 0.610 45.636 45.100 -0.124 0.000 0.784 327 G HN 0.129 nan 8.290 nan 0.000 0.535 328 I N 1.790 122.198 120.570 -0.270 0.000 2.226 328 I HA -0.026 4.232 4.170 0.146 0.000 0.245 328 I C -0.254 175.787 176.117 -0.127 0.000 1.100 328 I CA 0.905 62.069 61.300 -0.227 0.000 1.374 328 I CB -0.629 37.268 38.000 -0.172 0.000 1.057 328 I HN 0.112 nan 8.210 nan 0.000 0.413 329 P HA -0.136 nan 4.420 nan 0.000 0.219 329 P C 1.494 178.775 177.300 -0.032 0.000 1.150 329 P CA 1.411 64.481 63.100 -0.050 0.000 0.814 329 P CB 0.014 31.691 31.700 -0.039 0.000 0.787 330 K N -0.677 119.701 120.400 -0.038 0.000 2.097 330 K HA -0.023 4.384 4.320 0.146 0.000 0.205 330 K C 1.964 178.579 176.600 0.025 0.000 1.050 330 K CA 1.009 57.296 56.287 -0.000 0.000 0.938 330 K CB -0.566 31.944 32.500 0.017 0.000 0.718 330 K HN 0.158 nan 8.250 nan 0.000 0.442 331 L N 0.490 121.702 121.223 -0.017 0.000 2.093 331 L HA -0.156 4.271 4.340 0.146 0.000 0.208 331 L C 2.256 179.221 176.870 0.159 0.000 1.085 331 L CA 0.718 55.611 54.840 0.090 0.000 0.755 331 L CB -0.343 41.696 42.059 -0.035 0.000 0.904 331 L HN -0.018 nan 8.230 nan 0.000 0.435 332 V N 0.085 120.027 119.914 0.047 0.000 2.343 332 V HA -0.274 3.934 4.120 0.146 0.000 0.247 332 V C 2.747 178.871 176.094 0.050 0.000 1.051 332 V CA 1.745 64.058 62.300 0.021 0.000 1.036 332 V CB -0.778 31.025 31.823 -0.033 0.000 0.654 332 V HN 0.474 nan 8.190 nan 0.000 0.451 333 A N -0.066 122.772 122.820 0.030 0.000 1.902 333 A HA -0.252 4.155 4.320 0.146 0.000 0.217 333 A C 1.985 179.567 177.584 -0.003 0.000 1.181 333 A CA 2.029 54.076 52.037 0.015 0.000 0.623 333 A CB -0.607 18.401 19.000 0.013 0.000 0.818 333 A HN 0.536 nan 8.150 nan 0.000 0.443 334 D N -1.096 119.322 120.400 0.029 0.000 2.117 334 D HA -0.135 4.592 4.640 0.146 0.000 0.197 334 D C 1.599 177.744 176.300 -0.257 0.000 0.987 334 D CA 1.250 55.249 54.000 -0.002 0.000 0.829 334 D CB -0.462 40.459 40.800 0.200 0.000 0.961 334 D HN 0.510 nan 8.370 nan 0.000 0.460 335 F N 1.088 120.691 119.950 -0.577 0.000 2.102 335 F HA -0.194 4.420 4.527 0.145 0.000 0.298 335 F C 2.145 177.667 175.800 -0.463 0.000 1.105 335 F CA 1.194 58.649 58.000 -0.908 0.000 1.239 335 F CB -0.077 38.476 39.000 -0.744 0.000 0.991 335 F HN -0.191 nan 8.300 nan 0.000 0.474 336 M N 0.344 119.875 119.600 -0.115 0.000 2.279 336 M HA -0.049 4.519 4.480 0.146 0.000 0.264 336 M C 2.184 178.359 176.300 -0.208 0.000 1.062 336 M CA 1.337 56.559 55.300 -0.131 0.000 1.099 336 M CB -1.904 30.692 32.600 -0.007 0.000 1.394 336 M HN 0.331 nan 8.290 nan 0.000 0.426 337 A N -0.171 122.531 122.820 -0.196 0.000 2.259 337 A HA 0.041 4.449 4.320 0.146 0.000 0.208 337 A C 0.971 178.429 177.584 -0.210 0.000 1.201 337 A CA 0.181 52.123 52.037 -0.158 0.000 0.824 337 A CB -0.440 18.505 19.000 -0.093 0.000 0.838 337 A HN 0.573 nan 8.150 nan 0.000 0.485 338 K N -1.459 118.728 120.400 -0.356 0.000 3.281 338 K HA -0.227 4.180 4.320 0.146 0.000 0.295 338 K C 0.672 177.107 176.600 -0.275 0.000 1.233 338 K CA 1.282 57.342 56.287 -0.379 0.000 0.866 338 K CB -1.483 30.863 32.500 -0.257 0.000 1.265 338 K HN 0.594 nan 8.250 nan 0.000 0.482 339 K N 0.087 120.334 120.400 -0.256 0.000 2.217 339 K HA -0.042 4.365 4.320 0.146 0.000 0.202 339 K C 0.647 177.281 176.600 0.056 0.000 1.051 339 K CA 1.431 57.683 56.287 -0.058 0.000 0.952 339 K CB -0.033 32.497 32.500 0.051 0.000 0.736 339 K HN 0.398 nan 8.250 nan 0.000 0.453 340 F N -3.082 116.804 119.950 -0.107 0.000 2.668 340 F HA 0.502 5.119 4.527 0.149 0.000 0.309 340 F C -0.794 174.908 175.800 -0.164 0.000 1.117 340 F CA -1.346 56.601 58.000 -0.088 0.000 0.951 340 F CB 1.389 40.355 39.000 -0.057 0.000 1.323 340 F HN -0.382 nan 8.300 nan 0.000 0.451 341 S N 1.171 116.939 115.700 0.113 0.000 2.568 341 S HA 0.694 5.251 4.470 0.146 0.000 0.302 341 S C -0.275 174.459 174.600 0.224 0.000 1.082 341 S CA -0.758 57.468 58.200 0.043 0.000 1.009 341 S CB 1.569 64.767 63.200 -0.004 0.000 1.069 341 S HN 0.832 nan 8.310 nan 0.000 0.500 342 L N 2.123 123.496 121.223 0.250 0.000 2.766 342 L HA 0.277 4.705 4.340 0.146 0.000 0.242 342 L C 0.987 177.927 176.870 0.116 0.000 1.136 342 L CA -0.046 54.893 54.840 0.164 0.000 0.933 342 L CB -0.034 42.090 42.059 0.108 0.000 1.241 342 L HN 0.540 nan 8.230 nan 0.000 0.522 343 D N 1.605 122.068 120.400 0.105 0.000 2.133 343 D HA -0.212 4.516 4.640 0.146 0.000 0.195 343 D C 2.224 178.556 176.300 0.054 0.000 0.997 343 D CA 1.669 55.708 54.000 0.066 0.000 0.840 343 D CB 0.112 40.938 40.800 0.043 0.000 0.947 343 D HN 0.314 nan 8.370 nan 0.000 0.452 344 A N 0.177 123.037 122.820 0.066 0.000 2.019 344 A HA -0.092 4.316 4.320 0.146 0.000 0.219 344 A C 2.281 179.906 177.584 0.069 0.000 1.164 344 A CA 0.805 52.880 52.037 0.062 0.000 0.644 344 A CB -0.550 18.495 19.000 0.075 0.000 0.805 344 A HN 0.248 nan 8.150 nan 0.000 0.449 345 L N -0.767 120.506 121.223 0.084 0.000 2.270 345 L HA 0.148 4.576 4.340 0.146 0.000 0.210 345 L C 0.212 177.123 176.870 0.069 0.000 1.104 345 L CA 0.236 55.129 54.840 0.089 0.000 0.804 345 L CB -0.213 41.917 42.059 0.117 0.000 0.937 345 L HN 0.242 nan 8.230 nan 0.000 0.450 346 I N 0.659 121.261 120.570 0.053 0.000 2.281 346 I HA 0.018 4.275 4.170 0.146 0.000 0.293 346 I C 1.350 177.475 176.117 0.013 0.000 1.085 346 I CA -0.091 61.232 61.300 0.039 0.000 1.257 346 I CB 1.134 39.152 38.000 0.030 0.000 1.430 346 I HN 0.097 nan 8.210 nan 0.000 0.489 347 T N 0.606 115.177 114.554 0.028 0.000 3.051 347 T HA 0.142 4.580 4.350 0.146 0.000 0.255 347 T C 0.440 174.934 174.700 -0.344 0.000 1.085 347 T CA 0.510 62.558 62.100 -0.087 0.000 1.109 347 T CB -0.038 68.841 68.868 0.019 0.000 0.921 347 T HN 0.508 nan 8.240 nan 0.000 0.488 348 H N -0.756 118.304 119.070 -0.017 0.000 2.996 348 H HA 0.726 5.369 4.556 0.146 0.000 0.368 348 H C -1.530 173.780 175.328 -0.029 0.000 1.185 348 H CA -0.770 55.263 56.048 -0.026 0.000 1.160 348 H CB 2.293 32.032 29.762 -0.039 0.000 1.820 348 H HN 0.034 nan 8.280 nan 0.000 0.547 349 V N 3.766 123.729 119.914 0.082 0.000 2.638 349 V HA 0.495 4.703 4.120 0.146 0.000 0.306 349 V C -0.755 175.349 176.094 0.017 0.000 1.052 349 V CA -0.575 61.745 62.300 0.032 0.000 0.885 349 V CB 1.762 33.592 31.823 0.011 0.000 0.999 349 V HN 0.503 nan 8.190 nan 0.000 0.424 350 L N 5.673 126.888 121.223 -0.013 0.000 2.415 350 L HA 0.630 5.058 4.340 0.146 0.000 0.256 350 L C -2.619 174.209 176.870 -0.070 0.000 1.010 350 L CA -1.860 52.955 54.840 -0.040 0.000 0.826 350 L CB 3.544 45.566 42.059 -0.061 0.000 1.405 350 L HN 0.399 nan 8.230 nan 0.000 0.410 351 P HA 0.033 nan 4.420 nan 0.000 0.274 351 P C 0.548 177.752 177.300 -0.159 0.000 1.237 351 P CA -0.315 62.726 63.100 -0.099 0.000 0.793 351 P CB 0.792 32.449 31.700 -0.072 0.000 0.977 352 F N 2.597 122.294 119.950 -0.421 0.000 2.115 352 F HA -0.242 4.372 4.527 0.145 0.000 0.300 352 F C 1.639 177.233 175.800 -0.344 0.000 1.092 352 F CA 2.011 59.673 58.000 -0.564 0.000 1.245 352 F CB -0.879 37.526 39.000 -0.993 0.000 0.995 352 F HN 0.277 nan 8.300 nan 0.000 0.481 353 E N 0.170 120.086 120.200 -0.474 0.000 2.333 353 E HA -0.142 4.295 4.350 0.146 0.000 0.198 353 E C 1.228 177.606 176.600 -0.369 0.000 1.007 353 E CA 1.013 57.130 56.400 -0.471 0.000 0.845 353 E CB -0.288 29.279 29.700 -0.221 0.000 0.766 353 E HN 0.391 nan 8.360 nan 0.000 0.507 354 K N 0.371 120.591 120.400 -0.300 0.000 2.570 354 K HA 0.192 4.600 4.320 0.146 0.000 0.210 354 K C 1.298 177.766 176.600 -0.220 0.000 1.048 354 K CA -0.131 56.031 56.287 -0.208 0.000 1.167 354 K CB 0.182 32.601 32.500 -0.135 0.000 0.892 354 K HN 0.191 nan 8.250 nan 0.000 0.480 355 I N 1.240 121.602 120.570 -0.347 0.000 2.194 355 I HA -0.375 3.882 4.170 0.146 0.000 0.246 355 I C 1.458 177.532 176.117 -0.072 0.000 1.093 355 I CA 1.546 62.654 61.300 -0.320 0.000 1.355 355 I CB 0.118 37.724 38.000 -0.656 0.000 1.046 355 I HN 0.276 nan 8.210 nan 0.000 0.413 356 N N 0.904 119.569 118.700 -0.059 0.000 2.166 356 N HA -0.217 4.611 4.740 0.146 0.000 0.186 356 N C 1.678 177.215 175.510 0.045 0.000 1.019 356 N CA 1.538 54.623 53.050 0.058 0.000 0.856 356 N CB -0.300 38.199 38.487 0.020 0.000 0.993 356 N HN 0.558 nan 8.380 nan 0.000 0.426 357 E N 0.019 120.204 120.200 -0.025 0.000 2.153 357 E HA -0.079 4.358 4.350 0.146 0.000 0.194 357 E C 1.984 178.536 176.600 -0.079 0.000 0.988 357 E CA 0.862 57.234 56.400 -0.047 0.000 0.811 357 E CB -0.180 29.481 29.700 -0.064 0.000 0.746 357 E HN 0.387 nan 8.360 nan 0.000 0.466 358 G N 0.419 109.170 108.800 -0.083 0.000 2.422 358 G HA2 -0.232 3.815 3.960 0.146 0.000 0.218 358 G HA3 -0.232 3.815 3.960 0.146 0.000 0.218 358 G C 1.208 175.969 174.900 -0.232 0.000 1.146 358 G CA 0.333 45.337 45.100 -0.160 0.000 0.769 358 G HN 0.135 nan 8.290 nan 0.000 0.547 359 F N 1.422 121.244 119.950 -0.214 0.000 2.259 359 F HA 0.057 4.671 4.527 0.145 0.000 0.298 359 F C 2.382 177.866 175.800 -0.527 0.000 1.088 359 F CA 1.089 58.889 58.000 -0.333 0.000 1.358 359 F CB -0.001 38.881 39.000 -0.196 0.000 1.040 359 F HN 0.056 nan 8.300 nan 0.000 0.505 360 D N 0.260 120.584 120.400 -0.126 0.000 2.144 360 D HA -0.159 4.569 4.640 0.146 0.000 0.199 360 D C 2.472 178.705 176.300 -0.110 0.000 0.984 360 D CA 1.118 55.077 54.000 -0.069 0.000 0.834 360 D CB -0.499 40.297 40.800 -0.007 0.000 0.955 360 D HN 0.246 nan 8.370 nan 0.000 0.465 361 L N 0.133 121.246 121.223 -0.184 0.000 2.046 361 L HA -0.172 4.256 4.340 0.146 0.000 0.208 361 L C 2.445 179.200 176.870 -0.191 0.000 1.077 361 L CA 0.493 55.194 54.840 -0.231 0.000 0.747 361 L CB -0.327 41.494 42.059 -0.396 0.000 0.896 361 L HN 0.072 nan 8.230 nan 0.000 0.432 362 L N -0.530 120.545 121.223 -0.247 0.000 2.012 362 L HA -0.263 4.164 4.340 0.146 0.000 0.210 362 L C 2.442 179.300 176.870 -0.020 0.000 1.073 362 L CA 1.949 56.678 54.840 -0.185 0.000 0.748 362 L CB -0.635 41.234 42.059 -0.317 0.000 0.891 362 L HN 0.258 nan 8.230 nan 0.000 0.431 363 H N -1.496 117.569 119.070 -0.009 0.000 2.421 363 H HA -0.112 4.531 4.556 0.145 0.000 0.298 363 H C 2.310 177.641 175.328 0.005 0.000 1.087 363 H CA 1.092 57.152 56.048 0.020 0.000 1.330 363 H CB -0.065 29.724 29.762 0.046 0.000 1.388 363 H HN 0.567 nan 8.280 nan 0.000 0.526 364 S N -0.397 115.364 115.700 0.102 0.000 2.489 364 S HA 0.049 4.606 4.470 0.146 0.000 0.228 364 S C 1.996 176.612 174.600 0.026 0.000 0.995 364 S CA 0.605 58.833 58.200 0.047 0.000 0.934 364 S CB 0.105 63.312 63.200 0.012 0.000 0.771 364 S HN 0.690 nan 8.310 nan 0.000 0.522 365 G N 1.372 110.184 108.800 0.020 0.000 2.179 365 G HA2 -0.292 3.755 3.960 0.146 0.000 0.260 365 G HA3 -0.292 3.755 3.960 0.146 0.000 0.260 365 G C 0.801 175.706 174.900 0.008 0.000 0.977 365 G CA 0.534 45.642 45.100 0.014 0.000 0.641 365 G HN 0.559 nan 8.290 nan 0.000 0.533 366 K N 0.441 120.840 120.400 -0.001 0.000 2.296 366 K HA 0.162 4.570 4.320 0.146 0.000 0.200 366 K C 1.577 178.238 176.600 0.101 0.000 1.048 366 K CA 1.085 57.392 56.287 0.034 0.000 0.966 366 K CB 0.061 32.574 32.500 0.023 0.000 0.754 366 K HN 0.634 nan 8.250 nan 0.000 0.466 367 S N -0.626 115.081 115.700 0.012 0.000 2.638 367 S HA 0.417 4.975 4.470 0.146 0.000 0.298 367 S C 0.826 175.461 174.600 0.059 0.000 1.111 367 S CA -0.967 57.280 58.200 0.078 0.000 1.027 367 S CB 1.494 64.626 63.200 -0.113 0.000 1.064 367 S HN -0.021 nan 8.310 nan 0.000 0.525 368 I N -0.120 120.505 120.570 0.093 0.000 4.056 368 I HA 0.306 4.563 4.170 0.146 0.000 0.232 368 I C 0.512 176.653 176.117 0.039 0.000 1.031 368 I CA -0.217 61.121 61.300 0.062 0.000 1.571 368 I CB 0.076 38.121 38.000 0.075 0.000 1.470 368 I HN 0.372 nan 8.210 nan 0.000 0.463 369 R N 1.413 121.946 120.500 0.055 0.000 2.437 369 R HA 0.442 4.870 4.340 0.146 0.000 0.310 369 R C -1.111 175.214 176.300 0.042 0.000 0.955 369 R CA -0.397 55.719 56.100 0.027 0.000 0.851 369 R CB 1.508 31.830 30.300 0.037 0.000 1.161 369 R HN 0.121 nan 8.270 nan 0.000 0.446 370 T N 2.315 116.861 114.554 -0.012 0.000 2.767 370 T HA 0.370 4.807 4.350 0.146 0.000 0.284 370 T C -0.102 174.590 174.700 -0.013 0.000 0.973 370 T CA -0.378 61.721 62.100 -0.002 0.000 0.996 370 T CB 1.479 70.292 68.868 -0.092 0.000 0.927 370 T HN 0.086 nan 8.240 nan 0.000 0.456 371 V N 5.449 125.370 119.914 0.012 0.000 2.398 371 V HA 0.436 4.643 4.120 0.146 0.000 0.286 371 V C -0.110 175.985 176.094 0.001 0.000 1.026 371 V CA -0.807 61.502 62.300 0.015 0.000 0.868 371 V CB 1.338 33.174 31.823 0.022 0.000 0.982 371 V HN 0.710 nan 8.190 nan 0.000 0.443 372 L N 5.011 126.235 121.223 0.002 0.000 2.289 372 L HA 0.579 5.007 4.340 0.146 0.000 0.285 372 L C 0.479 177.304 176.870 -0.075 0.000 1.049 372 L CA -0.331 54.473 54.840 -0.060 0.000 0.804 372 L CB 1.807 43.818 42.059 -0.081 0.000 1.195 372 L HN 0.746 nan 8.230 nan 0.000 0.428 373 T N -0.968 113.521 114.554 -0.109 0.000 2.867 373 T HA 0.623 5.060 4.350 0.146 0.000 0.282 373 T C -0.262 174.334 174.700 -0.174 0.000 1.000 373 T CA -0.547 61.523 62.100 -0.049 0.000 1.042 373 T CB 1.183 70.052 68.868 0.001 0.000 0.973 373 T HN 0.107 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.947 119.950 -0.005 0.000 2.286 374 F HA 0.000 4.614 4.527 0.145 0.000 0.279 374 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 374 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574