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 1hdx_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 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N -1.596 112.930 114.554 -0.047 0.000 2.971 2 T HA 0.427 4.776 4.350 -0.002 0.000 0.252 2 T C 0.871 175.529 174.700 -0.070 0.000 1.022 2 T CA 0.420 62.474 62.100 -0.077 0.000 0.980 2 T CB 0.032 68.819 68.868 -0.135 0.000 1.044 2 T HN 1.064 nan 8.240 nan 0.000 0.501 3 A N 1.331 124.122 122.820 -0.049 0.000 2.512 3 A HA 0.531 4.850 4.320 -0.002 0.000 0.278 3 A C 1.600 179.160 177.584 -0.040 0.000 1.128 3 A CA 0.559 52.572 52.037 -0.040 0.000 0.818 3 A CB -1.304 17.680 19.000 -0.026 0.000 1.044 3 A HN 1.134 nan 8.150 nan 0.000 0.526 4 G N 1.433 110.206 108.800 -0.046 0.000 3.134 4 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.195 4 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.195 4 G C 0.230 175.103 174.900 -0.045 0.000 1.054 4 G CA 0.214 45.289 45.100 -0.042 0.000 0.828 4 G HN 0.689 nan 8.290 nan 0.000 0.462 5 K N -0.202 120.166 120.400 -0.053 0.000 2.367 5 K HA 0.671 4.990 4.320 -0.002 0.000 0.272 5 K C 0.265 176.825 176.600 -0.067 0.000 1.046 5 K CA -0.603 55.653 56.287 -0.052 0.000 0.895 5 K CB 1.377 33.853 32.500 -0.040 0.000 1.512 5 K HN 0.291 nan 8.250 nan 0.000 0.433 6 V N 2.311 122.193 119.914 -0.053 0.000 2.752 6 V HA -0.054 4.065 4.120 -0.002 0.000 0.306 6 V C 0.709 176.758 176.094 -0.076 0.000 1.099 6 V CA 0.725 62.993 62.300 -0.053 0.000 1.240 6 V CB -0.272 31.535 31.823 -0.027 0.000 0.887 6 V HN 0.403 nan 8.190 nan 0.000 0.499 7 I N 4.428 124.941 120.570 -0.095 0.000 2.603 7 I HA 0.509 4.678 4.170 -0.002 0.000 0.300 7 I C -0.055 176.032 176.117 -0.051 0.000 1.017 7 I CA -0.802 60.416 61.300 -0.138 0.000 1.098 7 I CB 1.986 39.788 38.000 -0.331 0.000 1.279 7 I HN 0.555 nan 8.210 nan 0.000 0.437 8 K N 4.887 125.271 120.400 -0.026 0.000 2.270 8 K HA 0.734 5.053 4.320 -0.002 0.000 0.255 8 K C -1.191 175.437 176.600 0.048 0.000 0.936 8 K CA -0.360 55.943 56.287 0.026 0.000 0.809 8 K CB 1.678 34.196 32.500 0.030 0.000 1.131 8 K HN 0.891 nan 8.250 nan 0.000 0.427 9 C N 0.223 119.575 119.300 0.086 0.000 3.293 9 C HA 0.586 5.044 4.460 -0.002 0.000 0.362 9 C C -1.567 173.495 174.990 0.120 0.000 1.539 9 C CA -1.344 57.748 59.018 0.124 0.000 1.201 9 C CB 1.101 28.959 27.740 0.197 0.000 1.770 9 C HN 0.600 nan 8.230 nan 0.000 0.440 10 K N 1.073 121.558 120.400 0.141 0.000 2.143 10 K HA 0.821 5.140 4.320 -0.002 0.000 0.272 10 K C -0.162 176.551 176.600 0.187 0.000 1.001 10 K CA 0.266 56.664 56.287 0.185 0.000 0.915 10 K CB 1.628 34.281 32.500 0.255 0.000 1.047 10 K HN 1.276 nan 8.250 nan 0.000 0.458 11 A N 0.751 123.704 122.820 0.223 0.000 2.594 11 A HA 0.670 4.989 4.320 -0.002 0.000 0.295 11 A C -1.408 176.336 177.584 0.267 0.000 1.071 11 A CA -0.742 51.425 52.037 0.215 0.000 0.685 11 A CB 1.584 20.569 19.000 -0.025 0.000 1.285 11 A HN 0.597 nan 8.150 nan 0.000 0.405 12 A N 1.186 124.195 122.820 0.315 0.000 2.269 12 A HA 0.596 4.915 4.320 -0.002 0.000 0.302 12 A C -0.266 177.386 177.584 0.112 0.000 1.266 12 A CA -0.264 51.842 52.037 0.115 0.000 0.894 12 A CB -0.185 18.722 19.000 -0.154 0.000 1.147 12 A HN 1.250 nan 8.150 nan 0.000 0.537 13 V N 3.395 123.333 119.914 0.041 0.000 2.532 13 V HA 0.424 4.543 4.120 -0.002 0.000 0.295 13 V C -0.218 175.778 176.094 -0.163 0.000 1.041 13 V CA -0.561 61.607 62.300 -0.221 0.000 0.926 13 V CB 1.444 32.880 31.823 -0.645 0.000 0.992 13 V HN 0.794 nan 8.190 nan 0.000 0.457 14 L N 3.611 124.686 121.223 -0.247 0.000 2.298 14 L HA 0.501 4.840 4.340 -0.002 0.000 0.284 14 L C -0.390 176.331 176.870 -0.248 0.000 1.013 14 L CA 0.286 54.990 54.840 -0.225 0.000 0.824 14 L CB 1.278 43.179 42.059 -0.262 0.000 1.221 14 L HN 0.740 nan 8.230 nan 0.000 0.418 15 W N 2.308 123.573 121.300 -0.057 0.000 2.915 15 W HA 0.385 5.044 4.660 -0.002 0.000 0.276 15 W C 0.658 177.160 176.519 -0.028 0.000 1.215 15 W CA -0.237 57.097 57.345 -0.019 0.000 1.514 15 W CB 0.537 29.989 29.460 -0.014 0.000 1.017 15 W HN 0.466 nan 8.180 nan 0.000 0.598 16 E N -0.653 119.625 120.200 0.130 0.000 2.429 16 E HA 0.380 4.729 4.350 -0.002 0.000 0.276 16 E C -1.094 175.494 176.600 -0.019 0.000 0.953 16 E CA -0.751 55.685 56.400 0.060 0.000 0.787 16 E CB 2.367 32.104 29.700 0.062 0.000 1.307 16 E HN -0.400 nan 8.360 nan 0.000 0.458 17 V N 3.171 123.076 119.914 -0.016 0.000 2.583 17 V HA 0.123 4.241 4.120 -0.002 0.000 0.287 17 V C 0.338 176.405 176.094 -0.045 0.000 1.051 17 V CA 0.289 62.567 62.300 -0.037 0.000 1.010 17 V CB 0.982 32.800 31.823 -0.008 0.000 0.988 17 V HN 0.869 nan 8.190 nan 0.000 0.478 18 K N 0.704 121.065 120.400 -0.065 0.000 3.407 18 K HA -0.167 4.152 4.320 -0.002 0.000 0.312 18 K C 0.037 176.596 176.600 -0.067 0.000 1.302 18 K CA 0.841 57.097 56.287 -0.051 0.000 0.931 18 K CB -0.647 31.842 32.500 -0.019 0.000 1.257 18 K HN 0.511 nan 8.250 nan 0.000 0.454 19 K N 0.607 120.944 120.400 -0.105 0.000 2.156 19 K HA 0.412 4.731 4.320 -0.002 0.000 0.254 19 K C -2.418 174.074 176.600 -0.180 0.000 0.950 19 K CA -2.204 54.025 56.287 -0.096 0.000 0.849 19 K CB 1.178 33.648 32.500 -0.051 0.000 1.100 19 K HN -0.201 nan 8.250 nan 0.000 0.434 20 P HA 0.125 nan 4.420 nan 0.000 0.271 20 P C -0.290 176.889 177.300 -0.201 0.000 1.233 20 P CA -0.151 62.845 63.100 -0.174 0.000 0.789 20 P CB 0.290 31.949 31.700 -0.069 0.000 0.951 21 F N -0.442 119.402 119.950 -0.177 0.000 2.435 21 F HA 0.298 4.824 4.527 -0.002 0.000 0.316 21 F C 1.037 176.793 175.800 -0.073 0.000 1.220 21 F CA 0.577 58.484 58.000 -0.155 0.000 1.241 21 F CB 0.309 39.141 39.000 -0.280 0.000 1.234 21 F HN 0.166 nan 8.300 nan 0.000 0.569 22 S N 1.113 116.941 115.700 0.214 0.000 2.647 22 S HA 0.625 5.094 4.470 -0.002 0.000 0.300 22 S C -1.005 173.675 174.600 0.132 0.000 1.129 22 S CA -0.772 57.527 58.200 0.166 0.000 1.029 22 S CB 1.049 64.411 63.200 0.270 0.000 1.007 22 S HN 0.339 nan 8.310 nan 0.000 0.484 23 I N 3.084 123.677 120.570 0.039 0.000 2.322 23 I HA 0.318 4.486 4.170 -0.002 0.000 0.292 23 I C 0.656 176.837 176.117 0.107 0.000 1.060 23 I CA 0.543 61.868 61.300 0.042 0.000 1.309 23 I CB 0.200 38.162 38.000 -0.062 0.000 1.415 23 I HN 0.703 nan 8.210 nan 0.000 0.492 24 E N 4.458 124.747 120.200 0.149 0.000 2.370 24 E HA 0.417 4.766 4.350 -0.002 0.000 0.259 24 E C -1.107 175.575 176.600 0.138 0.000 0.947 24 E CA -0.977 55.518 56.400 0.158 0.000 0.809 24 E CB 1.562 31.407 29.700 0.242 0.000 1.300 24 E HN 0.411 nan 8.360 nan 0.000 0.419 25 D N 1.700 122.175 120.400 0.126 0.000 2.280 25 D HA 0.296 4.935 4.640 -0.002 0.000 0.236 25 D C -0.502 175.861 176.300 0.105 0.000 1.082 25 D CA -0.087 53.977 54.000 0.107 0.000 0.834 25 D CB 1.805 42.658 40.800 0.089 0.000 1.100 25 D HN 0.178 nan 8.370 nan 0.000 0.486 26 V N -0.048 119.921 119.914 0.092 0.000 3.074 26 V HA 0.684 4.803 4.120 -0.002 0.000 0.314 26 V C -0.818 175.337 176.094 0.102 0.000 1.117 26 V CA -0.960 61.394 62.300 0.090 0.000 1.014 26 V CB 2.324 34.169 31.823 0.037 0.000 1.057 26 V HN 0.240 nan 8.190 nan 0.000 0.438 27 E N 0.928 121.201 120.200 0.121 0.000 2.187 27 E HA 0.676 5.025 4.350 -0.002 0.000 0.268 27 E C -1.135 175.561 176.600 0.160 0.000 0.896 27 E CA -0.580 55.882 56.400 0.104 0.000 0.766 27 E CB 2.139 31.879 29.700 0.067 0.000 1.142 27 E HN 0.632 nan 8.360 nan 0.000 0.408 28 V N 2.583 122.573 119.914 0.125 0.000 2.350 28 V HA 0.587 4.705 4.120 -0.002 0.000 0.276 28 V C 0.258 176.344 176.094 -0.014 0.000 1.028 28 V CA -0.806 61.554 62.300 0.099 0.000 0.860 28 V CB 1.091 32.989 31.823 0.126 0.000 0.990 28 V HN 0.859 nan 8.190 nan 0.000 0.453 29 A N 8.710 131.495 122.820 -0.058 0.000 2.366 29 A HA 0.640 4.959 4.320 -0.002 0.000 0.249 29 A C -2.048 175.494 177.584 -0.069 0.000 1.084 29 A CA -1.142 50.860 52.037 -0.059 0.000 0.794 29 A CB -0.054 18.907 19.000 -0.064 0.000 1.034 29 A HN 0.656 nan 8.150 nan 0.000 0.491 30 P HA 0.189 nan 4.420 nan 0.000 0.272 30 P C -2.682 174.583 177.300 -0.058 0.000 1.223 30 P CA -1.174 61.890 63.100 -0.060 0.000 0.784 30 P CB -0.255 31.412 31.700 -0.055 0.000 0.923 31 P HA 0.029 nan 4.420 nan 0.000 0.261 31 P C 0.241 177.507 177.300 -0.057 0.000 1.183 31 P CA 0.586 63.657 63.100 -0.048 0.000 0.761 31 P CB 0.663 32.343 31.700 -0.033 0.000 0.785 32 K N 2.047 122.412 120.400 -0.058 0.000 2.829 32 K HA 0.433 4.751 4.320 -0.002 0.000 0.302 32 K C 0.699 177.240 176.600 -0.098 0.000 1.028 32 K CA -0.626 55.620 56.287 -0.067 0.000 1.054 32 K CB 0.071 32.540 32.500 -0.052 0.000 1.279 32 K HN 0.485 nan 8.250 nan 0.000 0.485 33 A N 0.476 123.215 122.820 -0.135 0.000 2.477 33 A HA 0.125 4.444 4.320 -0.002 0.000 0.246 33 A C -0.718 176.743 177.584 -0.204 0.000 1.078 33 A CA 0.060 51.913 52.037 -0.308 0.000 0.770 33 A CB -0.761 18.015 19.000 -0.373 0.000 1.011 33 A HN 0.701 nan 8.150 nan 0.000 0.494 34 Y N -0.895 119.391 120.300 -0.023 0.000 3.825 34 Y HA -0.226 4.322 4.550 -0.002 0.000 0.221 34 Y C 0.438 176.323 175.900 -0.026 0.000 1.195 34 Y CA 1.372 59.458 58.100 -0.023 0.000 1.699 34 Y CB -2.386 36.059 38.460 -0.025 0.000 1.531 34 Y HN 0.820 nan 8.280 nan 0.000 0.640 35 E N -1.038 119.187 120.200 0.042 0.000 2.339 35 E HA 0.864 5.213 4.350 -0.002 0.000 0.262 35 E C -0.776 175.831 176.600 0.013 0.000 0.934 35 E CA -1.296 55.118 56.400 0.024 0.000 0.802 35 E CB 2.814 32.511 29.700 -0.006 0.000 1.275 35 E HN -0.082 nan 8.360 nan 0.000 0.427 36 V N 1.040 120.963 119.914 0.017 0.000 2.808 36 V HA 0.404 4.523 4.120 -0.002 0.000 0.308 36 V C -0.893 175.218 176.094 0.029 0.000 1.099 36 V CA -0.774 61.538 62.300 0.020 0.000 0.920 36 V CB 2.144 33.983 31.823 0.027 0.000 1.014 36 V HN 0.525 nan 8.190 nan 0.000 0.425 37 R N 3.665 124.187 120.500 0.036 0.000 2.387 37 R HA 0.785 5.124 4.340 -0.002 0.000 0.314 37 R C -1.359 174.997 176.300 0.094 0.000 0.958 37 R CA -0.394 55.746 56.100 0.067 0.000 0.846 37 R CB 1.134 31.465 30.300 0.052 0.000 1.147 37 R HN 0.717 nan 8.270 nan 0.000 0.447 38 I N 2.930 123.559 120.570 0.098 0.000 2.603 38 I HA 0.354 4.522 4.170 -0.002 0.000 0.300 38 I C -0.567 175.537 176.117 -0.023 0.000 1.017 38 I CA -1.177 60.146 61.300 0.039 0.000 1.098 38 I CB 2.029 40.031 38.000 0.004 0.000 1.279 38 I HN 0.391 nan 8.210 nan 0.000 0.437 39 K N 5.819 126.124 120.400 -0.159 0.000 2.263 39 K HA 0.412 4.731 4.320 -0.002 0.000 0.272 39 K C -0.892 175.433 176.600 -0.457 0.000 1.033 39 K CA -0.334 55.642 56.287 -0.519 0.000 0.884 39 K CB 0.721 33.006 32.500 -0.358 0.000 1.107 39 K HN 0.368 nan 8.250 nan 0.000 0.460 40 M N 5.547 124.747 119.600 -0.666 0.000 2.194 40 M HA 0.081 4.560 4.480 -0.002 0.000 0.347 40 M C 0.475 176.453 176.300 -0.538 0.000 1.439 40 M CA -0.024 54.869 55.300 -0.678 0.000 1.131 40 M CB 0.876 32.783 32.600 -1.156 0.000 1.733 40 M HN 0.546 nan 8.290 nan 0.000 0.467 41 V N 2.592 122.416 119.914 -0.151 0.000 2.492 41 V HA 0.273 4.392 4.120 -0.002 0.000 0.241 41 V C 0.782 177.061 176.094 0.307 0.000 1.041 41 V CA 1.105 63.442 62.300 0.061 0.000 1.057 41 V CB 0.085 31.917 31.823 0.015 0.000 0.711 41 V HN 0.894 nan 8.190 nan 0.000 0.468 42 A N -0.111 122.862 122.820 0.255 0.000 2.574 42 A HA 0.730 5.048 4.320 -0.002 0.000 0.297 42 A C -1.183 176.550 177.584 0.249 0.000 1.062 42 A CA -0.180 52.009 52.037 0.253 0.000 0.686 42 A CB 2.080 21.146 19.000 0.111 0.000 1.285 42 A HN 0.691 nan 8.150 nan 0.000 0.403 43 V N -0.794 119.267 119.914 0.246 0.000 2.876 43 V HA 0.982 5.101 4.120 -0.002 0.000 0.312 43 V C 0.119 176.308 176.094 0.158 0.000 1.085 43 V CA -0.078 62.367 62.300 0.242 0.000 0.945 43 V CB 1.516 33.597 31.823 0.430 0.000 1.017 43 V HN 1.721 nan 8.190 nan 0.000 0.428 44 G N 2.928 111.801 108.800 0.122 0.000 2.356 44 G HA2 0.668 4.627 3.960 -0.002 0.000 0.322 44 G HA3 0.668 4.627 3.960 -0.002 0.000 0.322 44 G C -0.588 174.352 174.900 0.066 0.000 1.125 44 G CA -0.929 44.211 45.100 0.066 0.000 0.885 44 G HN 0.874 nan 8.290 nan 0.000 0.467 45 I N 1.926 122.499 120.570 0.005 0.000 2.347 45 I HA 0.134 4.302 4.170 -0.002 0.000 0.294 45 I C 0.719 176.768 176.117 -0.114 0.000 1.090 45 I CA -0.318 60.944 61.300 -0.063 0.000 1.314 45 I CB 0.566 38.391 38.000 -0.291 0.000 1.423 45 I HN 0.352 nan 8.210 nan 0.000 0.503 46 C N 6.346 125.588 119.300 -0.096 0.000 2.335 46 C HA 0.360 4.819 4.460 -0.002 0.000 0.363 46 C C 1.913 176.857 174.990 -0.077 0.000 1.198 46 C CA -0.574 58.412 59.018 -0.053 0.000 2.279 46 C CB 1.335 29.083 27.740 0.013 0.000 2.334 46 C HN 0.937 nan 8.230 nan 0.000 0.559 47 R N 0.822 121.281 120.500 -0.068 0.000 2.275 47 R HA 0.047 4.386 4.340 -0.002 0.000 0.199 47 R C 1.785 177.899 176.300 -0.310 0.000 0.989 47 R CA 1.910 57.900 56.100 -0.183 0.000 1.016 47 R CB -0.759 29.457 30.300 -0.139 0.000 0.918 47 R HN 0.922 nan 8.270 nan 0.000 0.473 48 T N 0.557 115.102 114.554 -0.016 0.000 2.720 48 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 48 T C 0.988 175.800 174.700 0.185 0.000 1.037 48 T CA 1.579 63.794 62.100 0.192 0.000 1.144 48 T CB -0.275 68.734 68.868 0.234 0.000 0.864 48 T HN 0.280 nan 8.240 nan 0.000 0.444 49 D N 1.161 121.652 120.400 0.152 0.000 2.104 49 D HA -0.131 4.508 4.640 -0.002 0.000 0.194 49 D C 2.040 178.456 176.300 0.194 0.000 0.994 49 D CA 1.320 55.374 54.000 0.089 0.000 0.830 49 D CB -0.470 40.453 40.800 0.204 0.000 0.959 49 D HN 0.326 nan 8.370 nan 0.000 0.452 50 D N -0.005 120.505 120.400 0.182 0.000 2.178 50 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 50 D C 1.772 178.121 176.300 0.081 0.000 0.980 50 D CA 0.936 55.081 54.000 0.243 0.000 0.842 50 D CB -0.116 40.771 40.800 0.145 0.000 0.948 50 D HN 0.248 nan 8.370 nan 0.000 0.472 51 H N -0.551 118.603 119.070 0.141 0.000 2.456 51 H HA -0.035 4.520 4.556 -0.002 0.000 0.296 51 H C 2.217 177.597 175.328 0.085 0.000 1.079 51 H CA 1.031 57.138 56.048 0.099 0.000 1.322 51 H CB -0.171 29.649 29.762 0.096 0.000 1.388 51 H HN 0.157 nan 8.280 nan 0.000 0.538 52 V N 0.175 120.184 119.914 0.159 0.000 2.407 52 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 52 V C 2.763 178.875 176.094 0.031 0.000 1.041 52 V CA 0.907 63.255 62.300 0.079 0.000 1.040 52 V CB -0.723 31.075 31.823 -0.041 0.000 0.671 52 V HN 0.154 nan 8.190 nan 0.000 0.455 53 V N 1.667 121.595 119.914 0.024 0.000 2.282 53 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 53 V C 2.757 178.854 176.094 0.005 0.000 1.057 53 V CA 2.587 64.863 62.300 -0.039 0.000 1.032 53 V CB -1.062 30.754 31.823 -0.013 0.000 0.645 53 V HN 0.755 nan 8.190 nan 0.000 0.447 54 S N -0.049 115.688 115.700 0.061 0.000 2.402 54 S HA 0.075 4.543 4.470 -0.002 0.000 0.229 54 S C 1.760 176.389 174.600 0.047 0.000 1.021 54 S CA 1.169 59.401 58.200 0.054 0.000 0.974 54 S CB -0.045 63.199 63.200 0.075 0.000 0.800 54 S HN 1.325 nan 8.310 nan 0.000 0.484 55 G N 1.167 110.005 108.800 0.062 0.000 2.163 55 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.213 55 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.213 55 G C 0.616 175.553 174.900 0.062 0.000 0.991 55 G CA 0.181 45.312 45.100 0.052 0.000 0.653 55 G HN 0.409 nan 8.290 nan 0.000 0.518 56 N N -0.556 118.198 118.700 0.091 0.000 2.331 56 N HA 0.129 4.868 4.740 -0.002 0.000 0.180 56 N C 0.588 176.128 175.510 0.049 0.000 1.019 56 N CA 0.920 54.009 53.050 0.065 0.000 0.881 56 N CB 0.094 38.633 38.487 0.086 0.000 0.972 56 N HN 0.578 nan 8.380 nan 0.000 0.435 57 L N 0.669 121.959 121.223 0.111 0.000 2.356 57 L HA 0.468 4.807 4.340 -0.002 0.000 0.277 57 L C -0.930 176.010 176.870 0.116 0.000 0.996 57 L CA -0.737 54.172 54.840 0.116 0.000 0.822 57 L CB 1.872 44.053 42.059 0.204 0.000 1.256 57 L HN -0.314 nan 8.230 nan 0.000 0.413 58 V N 3.796 123.762 119.914 0.087 0.000 2.612 58 V HA 0.825 4.944 4.120 -0.002 0.000 0.301 58 V C 0.077 176.224 176.094 0.089 0.000 1.046 58 V CA -0.295 62.048 62.300 0.073 0.000 0.946 58 V CB 1.796 33.644 31.823 0.043 0.000 1.003 58 V HN 0.895 nan 8.190 nan 0.000 0.459 59 T N 3.691 118.292 114.554 0.078 0.000 2.886 59 T HA 0.435 4.784 4.350 -0.002 0.000 0.330 59 T C -3.058 171.639 174.700 -0.006 0.000 1.488 59 T CA -0.807 61.336 62.100 0.071 0.000 1.054 59 T CB 2.101 71.093 68.868 0.206 0.000 1.348 59 T HN 0.593 nan 8.240 nan 0.000 0.489 60 P HA 0.331 nan 4.420 nan 0.000 0.267 60 P C -0.707 176.448 177.300 -0.242 0.000 1.205 60 P CA -0.249 62.689 63.100 -0.271 0.000 0.765 60 P CB 0.476 31.849 31.700 -0.545 0.000 0.828 61 L N 5.142 126.352 121.223 -0.021 0.000 2.387 61 L HA 0.461 4.800 4.340 -0.002 0.000 0.266 61 L C -1.928 175.117 176.870 0.291 0.000 1.059 61 L CA -2.392 52.522 54.840 0.123 0.000 0.801 61 L CB 0.907 43.013 42.059 0.079 0.000 1.223 61 L HN 0.207 nan 8.230 nan 0.000 0.456 62 P HA 0.224 nan 4.420 nan 0.000 0.272 62 P C -1.198 176.128 177.300 0.043 0.000 1.240 62 P CA -0.156 62.947 63.100 0.006 0.000 0.791 62 P CB 1.092 32.650 31.700 -0.238 0.000 0.978 63 V N 1.493 121.352 119.914 -0.091 0.000 3.204 63 V HA 0.471 4.589 4.120 -0.002 0.000 0.298 63 V C -1.651 174.380 176.094 -0.105 0.000 1.328 63 V CA -0.852 61.447 62.300 -0.002 0.000 1.035 63 V CB 2.027 33.911 31.823 0.102 0.000 1.095 63 V HN 0.274 nan 8.190 nan 0.000 0.442 64 I N 5.734 126.244 120.570 -0.101 0.000 2.354 64 I HA 0.389 4.558 4.170 -0.002 0.000 0.286 64 I C 0.147 176.243 176.117 -0.035 0.000 1.007 64 I CA -0.305 60.919 61.300 -0.127 0.000 1.167 64 I CB 1.382 39.135 38.000 -0.412 0.000 1.320 64 I HN 0.486 nan 8.210 nan 0.000 0.458 65 L N 5.102 126.296 121.223 -0.050 0.000 2.598 65 L HA 0.730 5.068 4.340 -0.002 0.000 0.202 65 L C 0.768 177.273 176.870 -0.608 0.000 1.190 65 L CA -0.426 54.214 54.840 -0.333 0.000 0.869 65 L CB 0.180 41.994 42.059 -0.408 0.000 1.529 65 L HN 0.783 nan 8.230 nan 0.000 0.520 66 G N -0.639 107.651 108.800 -0.849 0.000 2.784 66 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.686 66 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.686 66 G C -0.448 174.347 174.900 -0.175 0.000 1.156 66 G CA -0.090 44.404 45.100 -1.010 0.000 0.757 66 G HN 1.108 nan 8.290 nan 0.000 0.642 67 H N -0.495 118.543 119.070 -0.052 0.000 3.577 67 H HA 0.202 4.757 4.556 -0.002 0.000 0.241 67 H C 0.351 175.742 175.328 0.104 0.000 1.070 67 H CA 0.396 56.490 56.048 0.077 0.000 1.114 67 H CB 0.611 30.426 29.762 0.088 0.000 1.241 67 H HN 0.587 nan 8.280 nan 0.000 0.783 68 E N 1.855 121.958 120.200 -0.163 0.000 2.052 68 E HA 0.583 4.932 4.350 -0.002 0.000 0.283 68 E C -0.753 175.895 176.600 0.079 0.000 1.071 68 E CA -0.146 56.284 56.400 0.049 0.000 0.851 68 E CB 0.510 30.201 29.700 -0.016 0.000 1.066 68 E HN 0.523 nan 8.360 nan 0.000 0.396 69 A N 2.932 125.818 122.820 0.110 0.000 2.540 69 A HA 0.819 5.138 4.320 -0.002 0.000 0.291 69 A C -1.718 175.904 177.584 0.064 0.000 1.083 69 A CA -0.182 51.910 52.037 0.092 0.000 0.650 69 A CB 1.352 20.407 19.000 0.092 0.000 1.292 69 A HN 0.612 nan 8.150 nan 0.000 0.435 70 A N -0.803 122.041 122.820 0.039 0.000 2.549 70 A HA 0.982 5.300 4.320 -0.002 0.000 0.297 70 A C -0.087 177.486 177.584 -0.018 0.000 1.061 70 A CA 0.137 52.179 52.037 0.009 0.000 0.690 70 A CB 1.420 20.418 19.000 -0.004 0.000 1.287 70 A HN 2.600 nan 8.150 nan 0.000 0.402 71 G N -0.365 108.414 108.800 -0.036 0.000 2.706 71 G HA2 0.611 4.569 3.960 -0.002 0.000 0.307 71 G HA3 0.611 4.569 3.960 -0.002 0.000 0.307 71 G C -1.692 173.177 174.900 -0.051 0.000 1.307 71 G CA -0.534 44.523 45.100 -0.072 0.000 0.790 71 G HN 0.751 nan 8.290 nan 0.000 0.503 72 I N 0.138 120.670 120.570 -0.063 0.000 2.530 72 I HA 0.414 4.583 4.170 -0.002 0.000 0.297 72 I C -0.024 176.081 176.117 -0.020 0.000 1.011 72 I CA -1.024 60.256 61.300 -0.034 0.000 1.107 72 I CB 2.371 40.352 38.000 -0.031 0.000 1.285 72 I HN 0.182 nan 8.210 nan 0.000 0.436 73 V N 5.488 125.402 119.914 -0.001 0.000 2.508 73 V HA 0.080 4.198 4.120 -0.002 0.000 0.281 73 V C 0.937 177.049 176.094 0.031 0.000 1.041 73 V CA 0.036 62.345 62.300 0.016 0.000 1.016 73 V CB 0.878 32.709 31.823 0.014 0.000 0.984 73 V HN 0.858 nan 8.190 nan 0.000 0.478 74 E N 3.734 123.969 120.200 0.060 0.000 2.046 74 E HA 0.060 4.409 4.350 -0.002 0.000 0.199 74 E C 0.621 177.245 176.600 0.040 0.000 0.948 74 E CA 0.949 57.397 56.400 0.079 0.000 0.876 74 E CB 0.729 30.532 29.700 0.172 0.000 0.901 74 E HN 0.763 nan 8.360 nan 0.000 0.479 75 S N 1.002 116.719 115.700 0.029 0.000 2.536 75 S HA 0.559 5.028 4.470 -0.002 0.000 0.287 75 S C -0.128 174.474 174.600 0.003 0.000 1.101 75 S CA -0.685 57.519 58.200 0.006 0.000 0.950 75 S CB 1.729 64.923 63.200 -0.010 0.000 1.056 75 S HN 0.235 nan 8.310 nan 0.000 0.481 76 V N 0.369 120.280 119.914 -0.005 0.000 2.716 76 V HA 0.956 5.075 4.120 -0.002 0.000 0.304 76 V C 0.794 176.871 176.094 -0.030 0.000 1.053 76 V CA -0.257 62.038 62.300 -0.008 0.000 0.984 76 V CB 0.635 32.456 31.823 -0.003 0.000 1.021 76 V HN 1.164 nan 8.190 nan 0.000 0.467 77 G N 1.415 110.189 108.800 -0.044 0.000 2.543 77 G HA2 0.438 4.397 3.960 -0.002 0.000 0.290 77 G HA3 0.438 4.397 3.960 -0.002 0.000 0.290 77 G C -0.355 174.472 174.900 -0.121 0.000 1.310 77 G CA -0.810 44.241 45.100 -0.082 0.000 1.025 77 G HN 0.877 nan 8.290 nan 0.000 0.502 78 E N -0.708 119.387 120.200 -0.174 0.000 2.360 78 E HA 0.391 4.739 4.350 -0.002 0.000 0.269 78 E C 1.004 177.376 176.600 -0.381 0.000 1.022 78 E CA 0.906 57.181 56.400 -0.209 0.000 0.887 78 E CB 0.926 30.514 29.700 -0.187 0.000 0.990 78 E HN 0.879 nan 8.360 nan 0.000 0.426 79 G N 1.940 110.588 108.800 -0.253 0.000 2.213 79 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.236 79 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.236 79 G C 0.324 175.254 174.900 0.049 0.000 0.991 79 G CA -0.073 44.904 45.100 -0.206 0.000 0.629 79 G HN 0.451 nan 8.290 nan 0.000 0.517 80 V N 1.759 121.682 119.914 0.014 0.000 2.450 80 V HA 0.449 4.567 4.120 -0.002 0.000 0.281 80 V C 1.504 177.634 176.094 0.059 0.000 1.019 80 V CA 1.640 63.992 62.300 0.085 0.000 1.062 80 V CB 1.202 33.048 31.823 0.039 0.000 0.979 80 V HN 0.458 nan 8.190 nan 0.000 0.477 81 T N 2.134 116.732 114.554 0.074 0.000 2.971 81 T HA -0.046 4.303 4.350 -0.002 0.000 0.252 81 T C 1.729 176.446 174.700 0.029 0.000 1.022 81 T CA 0.897 63.024 62.100 0.045 0.000 0.980 81 T CB 0.057 68.955 68.868 0.049 0.000 1.044 81 T HN 0.883 nan 8.240 nan 0.000 0.501 82 T N 0.162 114.733 114.554 0.029 0.000 3.014 82 T HA 0.265 4.614 4.350 -0.002 0.000 0.263 82 T C 0.709 175.417 174.700 0.012 0.000 1.078 82 T CA 0.675 62.785 62.100 0.016 0.000 1.135 82 T CB -0.355 68.520 68.868 0.012 0.000 0.895 82 T HN 0.300 nan 8.240 nan 0.000 0.480 83 V N -0.684 119.239 119.914 0.015 0.000 3.102 83 V HA 0.841 4.959 4.120 -0.002 0.000 0.312 83 V C -1.200 174.901 176.094 0.010 0.000 1.135 83 V CA -1.575 60.732 62.300 0.011 0.000 1.022 83 V CB 2.254 34.084 31.823 0.011 0.000 1.056 83 V HN 0.599 nan 8.190 nan 0.000 0.436 84 K N 0.403 120.807 120.400 0.007 0.000 2.512 84 K HA 0.716 5.035 4.320 -0.002 0.000 0.263 84 K C -3.346 173.258 176.600 0.006 0.000 0.966 84 K CA -2.003 54.287 56.287 0.006 0.000 0.851 84 K CB 2.125 34.627 32.500 0.004 0.000 1.395 84 K HN 0.413 nan 8.250 nan 0.000 0.440 85 P HA -0.028 nan 4.420 nan 0.000 0.265 85 P C 0.609 177.914 177.300 0.008 0.000 1.187 85 P CA 1.702 64.807 63.100 0.009 0.000 0.766 85 P CB 0.450 32.155 31.700 0.009 0.000 0.820 86 G N 1.344 110.149 108.800 0.009 0.000 2.225 86 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.254 86 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.254 86 G C -0.018 174.883 174.900 0.002 0.000 0.988 86 G CA -0.172 44.931 45.100 0.006 0.000 0.625 86 G HN 0.518 nan 8.290 nan 0.000 0.527 87 D N 1.187 121.588 120.400 0.002 0.000 2.372 87 D HA 0.411 5.050 4.640 -0.002 0.000 0.243 87 D C 0.709 177.006 176.300 -0.004 0.000 1.121 87 D CA 0.226 54.226 54.000 -0.000 0.000 0.898 87 D CB 0.727 41.528 40.800 0.001 0.000 1.202 87 D HN 0.307 nan 8.370 nan 0.000 0.428 88 K N 0.666 121.063 120.400 -0.006 0.000 2.276 88 K HA 0.397 4.715 4.320 -0.002 0.000 0.283 88 K C -0.280 176.315 176.600 -0.009 0.000 1.044 88 K CA -0.534 55.747 56.287 -0.010 0.000 0.944 88 K CB 0.986 33.480 32.500 -0.010 0.000 1.012 88 K HN 0.273 nan 8.250 nan 0.000 0.472 89 V N 0.351 120.259 119.914 -0.010 0.000 3.114 89 V HA 0.620 4.738 4.120 -0.002 0.000 0.308 89 V C -0.745 175.349 176.094 0.000 0.000 1.168 89 V CA -1.128 61.170 62.300 -0.004 0.000 1.015 89 V CB 1.855 33.679 31.823 0.002 0.000 1.050 89 V HN 0.599 nan 8.190 nan 0.000 0.433 90 I N 3.310 123.886 120.570 0.010 0.000 2.439 90 I HA 0.491 4.659 4.170 -0.002 0.000 0.285 90 I C -2.581 173.568 176.117 0.054 0.000 1.021 90 I CA -1.982 59.338 61.300 0.033 0.000 1.091 90 I CB 2.864 40.882 38.000 0.030 0.000 1.242 90 I HN 0.538 nan 8.210 nan 0.000 0.439 91 P HA 0.247 nan 4.420 nan 0.000 0.275 91 P C -1.083 176.310 177.300 0.156 0.000 1.227 91 P CA -0.213 62.947 63.100 0.101 0.000 0.781 91 P CB 1.087 32.852 31.700 0.109 0.000 0.906 92 L N 4.335 125.641 121.223 0.140 0.000 2.282 92 L HA 0.349 4.688 4.340 -0.002 0.000 0.288 92 L C 1.642 178.622 176.870 0.185 0.000 1.033 92 L CA -0.852 54.106 54.840 0.196 0.000 0.807 92 L CB 0.605 42.702 42.059 0.064 0.000 1.209 92 L HN 0.361 nan 8.230 nan 0.000 0.423 93 F N -0.154 119.888 119.950 0.154 0.000 2.722 93 F HA 0.103 4.628 4.527 -0.002 0.000 0.298 93 F C 0.440 176.212 175.800 -0.046 0.000 1.175 93 F CA -0.213 57.759 58.000 -0.047 0.000 1.462 93 F CB -0.521 38.301 39.000 -0.297 0.000 1.111 93 F HN 0.296 nan 8.300 nan 0.000 0.592 94 T N 3.176 117.659 114.554 -0.119 0.000 2.949 94 T HA 0.324 4.673 4.350 -0.002 0.000 0.300 94 T C -2.772 171.898 174.700 -0.050 0.000 0.988 94 T CA -1.476 60.570 62.100 -0.091 0.000 0.993 94 T CB 2.284 71.103 68.868 -0.082 0.000 0.984 94 T HN -0.188 nan 8.240 nan 0.000 0.442 95 P HA 0.145 nan 4.420 nan 0.000 0.272 95 P C -0.711 176.541 177.300 -0.080 0.000 1.240 95 P CA -0.375 62.684 63.100 -0.069 0.000 0.791 95 P CB 0.959 32.616 31.700 -0.073 0.000 0.978 96 Q N 0.817 120.573 119.800 -0.074 0.000 3.122 96 Q HA 0.194 4.533 4.340 -0.002 0.000 0.282 96 Q C 0.975 176.938 176.000 -0.062 0.000 0.947 96 Q CA -0.399 55.362 55.803 -0.069 0.000 0.812 96 Q CB -0.413 28.279 28.738 -0.076 0.000 1.333 96 Q HN 0.614 nan 8.270 nan 0.000 0.430 97 C N 0.152 119.413 119.300 -0.064 0.000 2.385 97 C HA 0.043 4.501 4.460 -0.002 0.000 0.306 97 C C 1.786 176.739 174.990 -0.063 0.000 1.433 97 C CA 0.882 59.860 59.018 -0.066 0.000 1.796 97 C CB -1.593 26.106 27.740 -0.067 0.000 1.749 97 C HN 1.005 nan 8.230 nan 0.000 0.565 98 G N 1.298 110.068 108.800 -0.052 0.000 2.270 98 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.268 98 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.268 98 G C 0.829 175.705 174.900 -0.040 0.000 0.982 98 G CA 1.444 46.518 45.100 -0.044 0.000 0.628 98 G HN 0.935 nan 8.290 nan 0.000 0.544 99 K N -0.413 119.961 120.400 -0.044 0.000 2.450 99 K HA 0.431 4.750 4.320 -0.002 0.000 0.206 99 K C 1.331 177.913 176.600 -0.030 0.000 1.148 99 K CA 0.555 56.819 56.287 -0.038 0.000 1.014 99 K CB -0.598 31.873 32.500 -0.047 0.000 0.966 99 K HN 0.914 nan 8.250 nan 0.000 0.566 100 C N -0.144 119.139 119.300 -0.028 0.000 2.480 100 C HA 0.465 4.923 4.460 -0.002 0.000 0.358 100 C C 1.861 176.845 174.990 -0.009 0.000 1.309 100 C CA -0.901 58.105 59.018 -0.019 0.000 2.465 100 C CB 1.474 29.201 27.740 -0.021 0.000 2.379 100 C HN 0.686 nan 8.230 nan 0.000 0.642 101 R N 0.502 121.001 120.500 -0.003 0.000 2.143 101 R HA -0.154 4.185 4.340 -0.002 0.000 0.239 101 R C 1.915 178.220 176.300 0.009 0.000 1.126 101 R CA 2.925 59.028 56.100 0.004 0.000 0.927 101 R CB -0.800 29.505 30.300 0.009 0.000 0.860 101 R HN 0.789 nan 8.270 nan 0.000 0.433 102 V N 0.296 120.222 119.914 0.020 0.000 2.252 102 V HA -0.391 3.728 4.120 -0.002 0.000 0.249 102 V C 2.624 178.728 176.094 0.017 0.000 1.056 102 V CA 2.140 64.460 62.300 0.032 0.000 1.022 102 V CB -0.673 31.187 31.823 0.062 0.000 0.641 102 V HN 0.601 nan 8.190 nan 0.000 0.445 103 C N -0.407 118.895 119.300 0.004 0.000 2.411 103 C HA -0.120 4.339 4.460 -0.002 0.000 0.279 103 C C 2.741 177.727 174.990 -0.007 0.000 1.288 103 C CA 0.768 59.782 59.018 -0.007 0.000 1.764 103 C CB -1.054 26.674 27.740 -0.021 0.000 1.974 103 C HN 0.512 nan 8.230 nan 0.000 0.498 104 K N 0.437 120.834 120.400 -0.005 0.000 2.167 104 K HA -0.005 4.314 4.320 -0.002 0.000 0.203 104 K C 0.738 177.337 176.600 -0.002 0.000 1.052 104 K CA 0.290 56.574 56.287 -0.006 0.000 0.956 104 K CB -0.426 32.070 32.500 -0.007 0.000 0.735 104 K HN 0.437 nan 8.250 nan 0.000 0.451 105 N N 2.282 120.983 118.700 0.002 0.000 2.442 105 N HA 0.016 4.754 4.740 -0.002 0.000 0.265 105 N C -2.217 173.295 175.510 0.003 0.000 1.138 105 N CA -1.606 51.445 53.050 0.003 0.000 0.956 105 N CB 1.502 39.992 38.487 0.006 0.000 1.067 105 N HN -0.180 nan 8.380 nan 0.000 0.474 106 P HA -0.045 nan 4.420 nan 0.000 0.225 106 P C 0.539 177.839 177.300 -0.001 0.000 1.148 106 P CA 0.954 64.054 63.100 0.001 0.000 0.779 106 P CB 0.522 32.222 31.700 0.000 0.000 0.780 107 E N -0.407 119.792 120.200 -0.001 0.000 2.079 107 E HA 0.033 4.382 4.350 -0.002 0.000 0.191 107 E C 0.870 177.470 176.600 0.000 0.000 0.961 107 E CA 0.582 56.979 56.400 -0.005 0.000 0.823 107 E CB -0.611 29.085 29.700 -0.006 0.000 0.789 107 E HN 0.249 nan 8.360 nan 0.000 0.459 108 S N 2.568 118.274 115.700 0.009 0.000 2.562 108 S HA 0.098 4.567 4.470 -0.002 0.000 0.281 108 S C 0.738 175.362 174.600 0.040 0.000 1.333 108 S CA -0.286 57.929 58.200 0.026 0.000 1.052 108 S CB 0.718 63.935 63.200 0.030 0.000 0.884 108 S HN 0.251 nan 8.310 nan 0.000 0.506 109 N N 0.786 119.527 118.700 0.069 0.000 2.193 109 N HA -0.071 4.668 4.740 -0.002 0.000 0.210 109 N C -0.267 175.313 175.510 0.117 0.000 1.215 109 N CA -0.284 52.809 53.050 0.070 0.000 0.901 109 N CB -0.488 38.037 38.487 0.063 0.000 1.060 109 N HN 0.718 nan 8.380 nan 0.000 0.508 110 Y N 2.717 123.023 120.300 0.010 0.000 2.525 110 Y HA 0.188 4.737 4.550 -0.002 0.000 0.337 110 Y C 0.547 176.446 175.900 -0.002 0.000 1.248 110 Y CA -0.812 57.295 58.100 0.011 0.000 1.882 110 Y CB -0.727 37.740 38.460 0.011 0.000 1.811 110 Y HN 0.218 nan 8.280 nan 0.000 0.434 111 C N 6.008 125.257 119.300 -0.085 0.000 2.634 111 C HA 0.000 4.459 4.460 -0.002 0.000 0.417 111 C C 1.927 176.795 174.990 -0.202 0.000 1.334 111 C CA -0.458 58.497 59.018 -0.105 0.000 1.829 111 C CB -0.609 27.072 27.740 -0.098 0.000 2.665 111 C HN 1.005 nan 8.230 nan 0.000 0.614 112 L N 3.944 125.108 121.223 -0.099 0.000 2.265 112 L HA -0.075 4.264 4.340 -0.002 0.000 0.215 112 L C 2.109 178.911 176.870 -0.114 0.000 1.117 112 L CA 1.229 56.017 54.840 -0.087 0.000 0.782 112 L CB -0.717 41.324 42.059 -0.030 0.000 0.914 112 L HN 0.725 nan 8.230 nan 0.000 0.441 113 K N 0.790 121.119 120.400 -0.118 0.000 2.459 113 K HA 0.005 4.323 4.320 -0.002 0.000 0.193 113 K C 0.529 177.053 176.600 -0.127 0.000 1.030 113 K CA -0.077 56.148 56.287 -0.103 0.000 1.026 113 K CB -0.931 31.518 32.500 -0.085 0.000 0.809 113 K HN 0.563 nan 8.250 nan 0.000 0.504 114 N N 0.819 119.401 118.700 -0.197 0.000 2.307 114 N HA -0.109 4.630 4.740 -0.002 0.000 0.230 114 N C 0.136 175.550 175.510 -0.160 0.000 1.297 114 N CA 0.264 53.185 53.050 -0.215 0.000 0.884 114 N CB 0.459 38.709 38.487 -0.395 0.000 1.115 114 N HN -0.163 nan 8.380 nan 0.000 0.436 115 D N -0.662 119.659 120.400 -0.132 0.000 2.431 115 D HA 0.211 4.850 4.640 -0.002 0.000 0.213 115 D C 0.942 177.184 176.300 -0.097 0.000 1.130 115 D CA -0.143 53.797 54.000 -0.099 0.000 0.834 115 D CB 0.086 40.834 40.800 -0.085 0.000 0.985 115 D HN 0.584 nan 8.370 nan 0.000 0.504 116 L N -0.522 120.641 121.223 -0.100 0.000 2.072 116 L HA 0.183 4.521 4.340 -0.002 0.000 0.205 116 L C 2.509 179.396 176.870 0.029 0.000 1.079 116 L CA 1.335 56.150 54.840 -0.042 0.000 0.752 116 L CB -0.851 41.226 42.059 0.029 0.000 0.906 116 L HN 0.104 nan 8.230 nan 0.000 0.436 117 G N 0.069 108.905 108.800 0.060 0.000 2.771 117 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.214 117 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.214 117 G C 0.637 175.567 174.900 0.051 0.000 1.331 117 G CA 0.624 45.793 45.100 0.116 0.000 0.812 117 G HN 0.378 nan 8.290 nan 0.000 0.628 118 N N 1.193 119.908 118.700 0.025 0.000 2.479 118 N HA 0.333 5.072 4.740 -0.002 0.000 0.261 118 N C -3.094 172.416 175.510 0.001 0.000 0.979 118 N CA -1.389 51.670 53.050 0.015 0.000 0.930 118 N CB 2.272 40.768 38.487 0.014 0.000 1.172 118 N HN -0.067 nan 8.380 nan 0.000 0.499 119 P HA 0.257 nan 4.420 nan 0.000 0.276 119 P C 0.236 177.530 177.300 -0.010 0.000 1.253 119 P CA -0.174 62.920 63.100 -0.009 0.000 0.766 119 P CB 0.980 32.682 31.700 0.004 0.000 0.845 120 R N 2.481 122.979 120.500 -0.004 0.000 2.206 120 R HA 0.164 4.503 4.340 -0.002 0.000 0.198 120 R C 1.256 177.576 176.300 0.034 0.000 0.986 120 R CA 0.631 56.738 56.100 0.010 0.000 1.029 120 R CB -0.113 30.199 30.300 0.020 0.000 0.966 120 R HN 0.769 nan 8.270 nan 0.000 0.487 121 G N 1.839 110.675 108.800 0.060 0.000 2.147 121 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.244 121 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.244 121 G C 0.254 175.324 174.900 0.282 0.000 1.005 121 G CA 0.794 45.995 45.100 0.169 0.000 0.713 121 G HN 0.497 nan 8.290 nan 0.000 0.515 122 T N -2.791 111.841 114.554 0.130 0.000 2.762 122 T HA 0.816 5.165 4.350 -0.002 0.000 0.272 122 T C 0.551 175.148 174.700 -0.173 0.000 0.982 122 T CA -0.923 61.199 62.100 0.036 0.000 1.013 122 T CB 2.040 70.935 68.868 0.045 0.000 1.309 122 T HN 0.388 nan 8.240 nan 0.000 0.572 123 L N 0.516 121.574 121.223 -0.274 0.000 2.416 123 L HA 0.385 4.723 4.340 -0.002 0.000 0.263 123 L C 2.084 178.876 176.870 -0.130 0.000 1.065 123 L CA -0.869 53.804 54.840 -0.278 0.000 0.798 123 L CB 0.851 42.728 42.059 -0.303 0.000 1.267 123 L HN 0.858 nan 8.230 nan 0.000 0.467 124 Q N 0.100 119.842 119.800 -0.098 0.000 2.308 124 Q HA -0.230 4.109 4.340 -0.002 0.000 0.209 124 Q C 0.656 176.630 176.000 -0.045 0.000 0.985 124 Q CA 1.898 57.663 55.803 -0.063 0.000 0.881 124 Q CB -0.084 28.623 28.738 -0.053 0.000 0.917 124 Q HN 0.680 nan 8.270 nan 0.000 0.443 125 D N -2.327 118.047 120.400 -0.043 0.000 2.328 125 D HA 0.118 4.757 4.640 -0.002 0.000 0.226 125 D C 0.985 177.272 176.300 -0.021 0.000 1.066 125 D CA 0.590 54.576 54.000 -0.024 0.000 0.861 125 D CB 0.383 41.175 40.800 -0.013 0.000 0.912 125 D HN 0.190 nan 8.370 nan 0.000 0.521 126 G N -0.180 108.604 108.800 -0.026 0.000 2.195 126 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.246 126 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.246 126 G C 0.492 175.392 174.900 0.001 0.000 0.984 126 G CA 0.428 45.524 45.100 -0.007 0.000 0.633 126 G HN 0.822 nan 8.290 nan 0.000 0.525 127 T N -1.596 112.947 114.554 -0.019 0.000 2.950 127 T HA 0.807 5.156 4.350 -0.002 0.000 0.288 127 T C 0.109 174.799 174.700 -0.017 0.000 1.035 127 T CA -0.694 61.401 62.100 -0.007 0.000 1.028 127 T CB 2.335 71.195 68.868 -0.013 0.000 1.109 127 T HN 0.434 nan 8.240 nan 0.000 0.514 128 R N 0.131 120.650 120.500 0.032 0.000 2.549 128 R HA 0.615 4.954 4.340 -0.002 0.000 0.267 128 R C 0.987 177.302 176.300 0.025 0.000 1.045 128 R CA -0.954 55.209 56.100 0.104 0.000 1.115 128 R CB 0.557 30.931 30.300 0.124 0.000 1.121 128 R HN 0.438 nan 8.270 nan 0.000 0.543 129 R N 0.763 121.244 120.500 -0.032 0.000 2.549 129 R HA 0.262 4.600 4.340 -0.002 0.000 0.344 129 R C -0.769 175.305 176.300 -0.376 0.000 0.979 129 R CA -0.001 55.946 56.100 -0.256 0.000 1.140 129 R CB 0.492 30.554 30.300 -0.397 0.000 1.377 129 R HN 0.358 nan 8.270 nan 0.000 0.541 130 F N 0.080 120.037 119.950 0.012 0.000 2.588 130 F HA 0.500 5.026 4.527 -0.002 0.000 0.314 130 F C 0.436 176.219 175.800 -0.028 0.000 1.069 130 F CA -0.868 57.110 58.000 -0.037 0.000 0.931 130 F CB 2.030 40.966 39.000 -0.106 0.000 1.260 130 F HN -0.229 nan 8.300 nan 0.000 0.465 131 T N -1.376 113.301 114.554 0.205 0.000 2.900 131 T HA 0.647 4.996 4.350 -0.002 0.000 0.303 131 T C -1.514 173.257 174.700 0.118 0.000 1.142 131 T CA -0.961 61.213 62.100 0.123 0.000 1.007 131 T CB 1.558 70.480 68.868 0.090 0.000 1.156 131 T HN 0.963 nan 8.240 nan 0.000 0.490 132 C N 2.522 121.900 119.300 0.130 0.000 2.871 132 C HA 0.667 5.126 4.460 -0.002 0.000 0.378 132 C C 0.083 175.207 174.990 0.223 0.000 1.052 132 C CA -0.546 58.580 59.018 0.179 0.000 1.250 132 C CB 0.091 27.953 27.740 0.203 0.000 1.689 132 C HN 1.154 nan 8.230 nan 0.000 0.506 133 R N 3.941 124.543 120.500 0.169 0.000 3.405 133 R HA -0.155 4.183 4.340 -0.002 0.000 0.258 133 R C 1.258 177.616 176.300 0.097 0.000 1.030 133 R CA 1.426 57.597 56.100 0.119 0.000 0.691 133 R CB -1.695 28.669 30.300 0.107 0.000 1.093 133 R HN 2.362 nan 8.270 nan 0.000 0.448 134 G N -0.871 107.981 108.800 0.087 0.000 2.189 134 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.267 134 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.267 134 G C -0.011 174.935 174.900 0.077 0.000 0.975 134 G CA 1.011 46.152 45.100 0.068 0.000 0.644 134 G HN 0.427 nan 8.290 nan 0.000 0.537 135 K N 1.081 121.546 120.400 0.109 0.000 2.259 135 K HA 0.545 4.863 4.320 -0.002 0.000 0.252 135 K C -2.699 173.954 176.600 0.088 0.000 0.936 135 K CA -2.090 54.264 56.287 0.111 0.000 0.810 135 K CB 2.973 35.580 32.500 0.179 0.000 1.143 135 K HN 0.044 nan 8.250 nan 0.000 0.427 136 P HA 0.266 nan 4.420 nan 0.000 0.282 136 P C -0.698 176.560 177.300 -0.070 0.000 1.249 136 P CA -0.372 62.731 63.100 0.005 0.000 0.806 136 P CB 0.855 32.547 31.700 -0.014 0.000 0.984 137 I N 2.598 123.137 120.570 -0.051 0.000 2.562 137 I HA 0.331 4.500 4.170 -0.002 0.000 0.301 137 I C 0.780 176.873 176.117 -0.041 0.000 1.003 137 I CA -0.928 60.303 61.300 -0.114 0.000 1.127 137 I CB 0.870 38.783 38.000 -0.145 0.000 1.304 137 I HN 0.438 nan 8.210 nan 0.000 0.446 138 H N 3.395 122.528 119.070 0.106 0.000 2.505 138 H HA 0.360 4.915 4.556 -0.002 0.000 0.351 138 H C -0.005 175.463 175.328 0.234 0.000 1.151 138 H CA -0.286 55.882 56.048 0.200 0.000 1.339 138 H CB 0.760 30.618 29.762 0.161 0.000 1.483 138 H HN 0.394 nan 8.280 nan 0.000 0.558 139 H N 0.852 120.156 119.070 0.390 0.000 2.505 139 H HA 0.115 4.670 4.556 -0.002 0.000 0.355 139 H C -0.853 174.669 175.328 0.323 0.000 1.179 139 H CA -0.136 56.130 56.048 0.364 0.000 1.343 139 H CB 1.247 31.177 29.762 0.280 0.000 1.501 139 H HN 0.402 nan 8.280 nan 0.000 0.569 140 F N 2.571 122.670 119.950 0.249 0.000 2.499 140 F HA 0.192 4.718 4.527 -0.002 0.000 0.333 140 F C 0.151 176.041 175.800 0.149 0.000 1.138 140 F CA -0.739 57.350 58.000 0.149 0.000 0.945 140 F CB 0.226 39.280 39.000 0.091 0.000 1.181 140 F HN 0.564 nan 8.300 nan 0.000 0.435 141 L N 6.232 127.235 121.223 -0.365 0.000 3.843 141 L HA -0.297 4.041 4.340 -0.002 0.000 0.411 141 L C 1.216 178.045 176.870 -0.070 0.000 1.205 141 L CA 0.889 55.524 54.840 -0.341 0.000 0.945 141 L CB -1.962 39.749 42.059 -0.581 0.000 1.929 141 L HN 1.199 nan 8.230 nan 0.000 0.934 142 G N -0.961 107.859 108.800 0.034 0.000 2.175 142 G HA2 -0.415 3.543 3.960 -0.002 0.000 0.265 142 G HA3 -0.415 3.543 3.960 -0.002 0.000 0.265 142 G C 0.744 175.747 174.900 0.171 0.000 0.979 142 G CA 1.571 46.710 45.100 0.066 0.000 0.663 142 G HN 0.658 nan 8.290 nan 0.000 0.533 143 T N -3.923 110.766 114.554 0.225 0.000 3.056 143 T HA 0.424 4.773 4.350 -0.002 0.000 0.243 143 T C 1.314 176.183 174.700 0.280 0.000 0.995 143 T CA 1.075 63.320 62.100 0.241 0.000 1.091 143 T CB 0.077 69.079 68.868 0.224 0.000 0.990 143 T HN 1.207 nan 8.240 nan 0.000 0.464 144 S N 2.388 118.260 115.700 0.288 0.000 3.292 144 S HA -0.152 4.317 4.470 -0.002 0.000 0.360 144 S C 1.048 175.697 174.600 0.082 0.000 0.930 144 S CA 0.781 59.089 58.200 0.179 0.000 1.317 144 S CB -1.731 61.594 63.200 0.208 0.000 0.920 144 S HN 0.983 nan 8.310 nan 0.000 0.540 145 T N -2.446 112.117 114.554 0.015 0.000 3.129 145 T HA 0.196 4.545 4.350 -0.002 0.000 0.251 145 T C 0.412 175.208 174.700 0.159 0.000 1.117 145 T CA -0.040 62.080 62.100 0.033 0.000 1.034 145 T CB -0.235 68.660 68.868 0.045 0.000 0.968 145 T HN 0.335 nan 8.240 nan 0.000 0.526 146 F N 2.838 122.813 119.950 0.041 0.000 2.733 146 F HA 0.651 5.176 4.527 -0.002 0.000 0.344 146 F C 0.817 176.618 175.800 0.001 0.000 1.179 146 F CA -1.489 56.580 58.000 0.116 0.000 1.316 146 F CB -1.171 37.879 39.000 0.083 0.000 1.577 146 F HN 0.184 nan 8.300 nan 0.000 0.591 147 S N -0.578 115.102 115.700 -0.033 0.000 2.550 147 S HA 0.296 4.765 4.470 -0.002 0.000 0.270 147 S C 0.609 174.932 174.600 -0.461 0.000 1.145 147 S CA -0.514 57.568 58.200 -0.197 0.000 0.852 147 S CB 1.471 64.575 63.200 -0.160 0.000 1.119 147 S HN 0.385 nan 8.310 nan 0.000 0.465 148 Q N 0.669 120.217 119.800 -0.420 0.000 2.224 148 Q HA 0.052 4.391 4.340 -0.002 0.000 0.203 148 Q C -0.678 174.919 176.000 -0.672 0.000 0.970 148 Q CA 1.220 56.641 55.803 -0.637 0.000 0.865 148 Q CB 0.127 28.715 28.738 -0.250 0.000 0.922 148 Q HN 0.637 nan 8.270 nan 0.000 0.445 149 Y N -1.623 118.552 120.300 -0.207 0.000 2.524 149 Y HA 0.441 4.990 4.550 -0.002 0.000 0.347 149 Y C -0.162 175.757 175.900 0.032 0.000 1.005 149 Y CA -0.681 57.363 58.100 -0.093 0.000 1.025 149 Y CB 2.637 41.078 38.460 -0.033 0.000 1.275 149 Y HN -0.324 nan 8.280 nan 0.000 0.460 150 T N 1.183 115.875 114.554 0.229 0.000 2.821 150 T HA 0.728 5.077 4.350 -0.002 0.000 0.306 150 T C -2.081 172.726 174.700 0.180 0.000 1.313 150 T CA -0.573 61.707 62.100 0.299 0.000 1.012 150 T CB 1.133 70.153 68.868 0.254 0.000 1.298 150 T HN 0.346 nan 8.240 nan 0.000 0.502 151 V N 3.136 123.127 119.914 0.128 0.000 2.540 151 V HA 0.818 4.937 4.120 -0.002 0.000 0.302 151 V C 0.086 176.237 176.094 0.096 0.000 1.035 151 V CA -0.757 61.577 62.300 0.058 0.000 0.873 151 V CB 1.089 32.888 31.823 -0.041 0.000 0.992 151 V HN 0.862 nan 8.190 nan 0.000 0.428 152 V N -0.102 119.849 119.914 0.062 0.000 3.074 152 V HA 0.697 4.815 4.120 -0.002 0.000 0.314 152 V C -0.600 175.505 176.094 0.019 0.000 1.117 152 V CA -0.818 61.513 62.300 0.052 0.000 1.014 152 V CB 2.263 34.128 31.823 0.070 0.000 1.057 152 V HN 0.733 nan 8.190 nan 0.000 0.438 153 D N 1.196 121.599 120.400 0.006 0.000 2.304 153 D HA 0.166 4.804 4.640 -0.002 0.000 0.247 153 D C 0.827 177.141 176.300 0.023 0.000 1.089 153 D CA 0.137 54.143 54.000 0.010 0.000 0.910 153 D CB 2.229 43.023 40.800 -0.010 0.000 1.199 153 D HN 0.913 nan 8.370 nan 0.000 0.426 154 E N 1.598 121.825 120.200 0.045 0.000 2.085 154 E HA -0.242 4.106 4.350 -0.002 0.000 0.194 154 E C 1.124 177.729 176.600 0.009 0.000 0.994 154 E CA 1.057 57.482 56.400 0.041 0.000 0.801 154 E CB 0.086 29.835 29.700 0.082 0.000 0.743 154 E HN 0.420 nan 8.360 nan 0.000 0.453 155 N N 0.008 118.700 118.700 -0.012 0.000 2.626 155 N HA -0.066 4.672 4.740 -0.002 0.000 0.193 155 N C 0.221 175.712 175.510 -0.032 0.000 1.213 155 N CA 0.929 53.959 53.050 -0.033 0.000 0.914 155 N CB 0.399 38.853 38.487 -0.053 0.000 0.994 155 N HN 0.108 nan 8.380 nan 0.000 0.447 156 A N -0.836 121.976 122.820 -0.014 0.000 2.616 156 A HA 0.511 4.830 4.320 -0.002 0.000 0.294 156 A C -0.571 177.021 177.584 0.013 0.000 1.091 156 A CA -0.437 51.598 52.037 -0.004 0.000 0.971 156 A CB 0.497 19.503 19.000 0.010 0.000 1.222 156 A HN 0.098 nan 8.150 nan 0.000 0.521 157 V N 0.288 120.204 119.914 0.003 0.000 2.760 157 V HA 0.767 4.886 4.120 -0.002 0.000 0.309 157 V C -0.470 175.621 176.094 -0.006 0.000 1.077 157 V CA -0.202 62.104 62.300 0.010 0.000 0.910 157 V CB 1.886 33.720 31.823 0.019 0.000 1.008 157 V HN 0.650 nan 8.190 nan 0.000 0.424 158 A N 4.342 127.157 122.820 -0.008 0.000 2.355 158 A HA 0.743 5.062 4.320 -0.002 0.000 0.317 158 A C -0.608 176.968 177.584 -0.014 0.000 1.094 158 A CA -0.742 51.282 52.037 -0.022 0.000 0.764 158 A CB 1.282 20.257 19.000 -0.041 0.000 1.230 158 A HN 0.759 nan 8.150 nan 0.000 0.448 159 K N 3.661 124.052 120.400 -0.014 0.000 2.263 159 K HA 0.457 4.776 4.320 -0.002 0.000 0.282 159 K C 0.053 176.645 176.600 -0.013 0.000 1.089 159 K CA -0.354 55.927 56.287 -0.010 0.000 0.907 159 K CB -0.023 32.473 32.500 -0.006 0.000 1.148 159 K HN 0.698 nan 8.250 nan 0.000 0.470 160 I N -0.580 119.982 120.570 -0.014 0.000 3.932 160 I HA 0.399 4.567 4.170 -0.002 0.000 0.256 160 I C 0.035 176.147 176.117 -0.009 0.000 1.408 160 I CA -0.949 60.341 61.300 -0.016 0.000 0.882 160 I CB 0.387 38.372 38.000 -0.025 0.000 1.657 160 I HN 0.462 nan 8.210 nan 0.000 0.733 161 D N -0.107 120.290 120.400 -0.005 0.000 2.304 161 D HA 0.401 5.039 4.640 -0.002 0.000 0.250 161 D C 0.983 177.284 176.300 0.001 0.000 1.107 161 D CA 0.231 54.231 54.000 0.002 0.000 0.885 161 D CB 1.799 42.606 40.800 0.011 0.000 1.192 161 D HN 0.669 nan 8.370 nan 0.000 0.436 162 A N 3.527 126.348 122.820 0.001 0.000 1.948 162 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 162 A C 1.906 179.491 177.584 0.003 0.000 1.177 162 A CA 1.832 53.870 52.037 0.000 0.000 0.636 162 A CB -0.730 18.270 19.000 -0.000 0.000 0.815 162 A HN 0.647 nan 8.150 nan 0.000 0.449 163 A N -0.342 122.481 122.820 0.006 0.000 2.337 163 A HA 0.438 4.757 4.320 -0.002 0.000 0.227 163 A C 0.793 178.390 177.584 0.022 0.000 1.259 163 A CA 0.113 52.156 52.037 0.009 0.000 0.870 163 A CB -0.399 18.604 19.000 0.004 0.000 0.927 163 A HN 0.262 nan 8.150 nan 0.000 0.497 164 S N 3.120 118.833 115.700 0.022 0.000 2.488 164 S HA 0.281 4.750 4.470 -0.002 0.000 0.278 164 S C -2.420 172.193 174.600 0.022 0.000 1.259 164 S CA -0.641 57.579 58.200 0.033 0.000 1.061 164 S CB 0.382 63.582 63.200 0.000 0.000 0.910 164 S HN 0.383 nan 8.310 nan 0.000 0.491 165 P HA 0.055 nan 4.420 nan 0.000 0.262 165 P C 0.361 177.651 177.300 -0.017 0.000 1.455 165 P CA 0.006 63.127 63.100 0.035 0.000 1.217 165 P CB -0.088 31.666 31.700 0.091 0.000 1.625 166 L N 1.631 122.844 121.223 -0.017 0.000 2.651 166 L HA -0.164 4.175 4.340 -0.002 0.000 0.236 166 L C 1.347 178.207 176.870 -0.017 0.000 1.173 166 L CA 1.268 56.092 54.840 -0.026 0.000 0.843 166 L CB -0.797 41.256 42.059 -0.010 0.000 0.964 166 L HN 0.227 nan 8.230 nan 0.000 0.454 167 E N -0.795 119.399 120.200 -0.010 0.000 2.452 167 E HA 0.013 4.362 4.350 -0.002 0.000 0.197 167 E C 1.579 178.168 176.600 -0.019 0.000 1.022 167 E CA 0.266 56.667 56.400 0.000 0.000 0.890 167 E CB 0.303 30.010 29.700 0.011 0.000 0.918 167 E HN 0.346 nan 8.360 nan 0.000 0.496 168 K N -0.109 120.258 120.400 -0.056 0.000 2.230 168 K HA 0.158 4.477 4.320 -0.002 0.000 0.219 168 K C 1.829 178.282 176.600 -0.246 0.000 1.033 168 K CA 0.347 56.572 56.287 -0.103 0.000 0.937 168 K CB -0.245 32.235 32.500 -0.032 0.000 1.018 168 K HN -0.159 nan 8.250 nan 0.000 0.463 169 V N 3.062 122.726 119.914 -0.416 0.000 2.613 169 V HA -0.357 3.761 4.120 -0.002 0.000 0.259 169 V C 2.575 178.540 176.094 -0.215 0.000 1.099 169 V CA 2.111 64.127 62.300 -0.473 0.000 1.115 169 V CB -1.101 30.484 31.823 -0.397 0.000 0.686 169 V HN 0.610 nan 8.190 nan 0.000 0.481 170 C N -1.187 118.049 119.300 -0.106 0.000 2.409 170 C HA -0.107 4.352 4.460 -0.002 0.000 0.284 170 C C 2.369 177.368 174.990 0.015 0.000 1.354 170 C CA 0.399 59.404 59.018 -0.021 0.000 1.787 170 C CB -1.656 26.095 27.740 0.017 0.000 1.900 170 C HN 0.552 nan 8.230 nan 0.000 0.520 171 L N 0.706 121.920 121.223 -0.015 0.000 2.131 171 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 171 L C 2.838 179.779 176.870 0.118 0.000 1.092 171 L CA 1.448 56.318 54.840 0.049 0.000 0.759 171 L CB -0.552 41.522 42.059 0.023 0.000 0.903 171 L HN 0.335 nan 8.230 nan 0.000 0.435 172 I N 0.113 120.711 120.570 0.046 0.000 2.454 172 I HA -0.188 3.981 4.170 -0.002 0.000 0.254 172 I C 2.447 178.682 176.117 0.198 0.000 1.156 172 I CA 1.190 62.565 61.300 0.125 0.000 1.433 172 I CB -0.792 37.196 38.000 -0.019 0.000 1.082 172 I HN 0.292 nan 8.210 nan 0.000 0.432 173 G N -0.531 108.380 108.800 0.186 0.000 2.586 173 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.215 173 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.215 173 G C 0.994 176.165 174.900 0.452 0.000 1.128 173 G CA 0.969 46.244 45.100 0.292 0.000 0.774 173 G HN 0.561 nan 8.290 nan 0.000 0.543 174 C N -3.371 116.167 119.300 0.397 0.000 3.510 174 C HA 0.458 4.917 4.460 -0.002 0.000 0.107 174 C C 2.774 177.937 174.990 0.289 0.000 2.780 174 C CA 1.371 60.630 59.018 0.402 0.000 0.836 174 C CB -0.458 27.452 27.740 0.284 0.000 1.833 174 C HN 0.524 nan 8.230 nan 0.000 0.596 175 G N 1.015 109.936 108.800 0.201 0.000 2.783 175 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.225 175 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.225 175 G C 1.299 176.323 174.900 0.207 0.000 1.191 175 G CA 2.072 47.277 45.100 0.175 0.000 0.774 175 G HN 0.787 nan 8.290 nan 0.000 0.632 176 F N 1.407 121.413 119.950 0.093 0.000 2.113 176 F HA 0.019 4.545 4.527 -0.002 0.000 0.297 176 F C 3.079 178.948 175.800 0.115 0.000 1.103 176 F CA 1.849 59.882 58.000 0.054 0.000 1.248 176 F CB -0.479 38.505 39.000 -0.027 0.000 0.999 176 F HN 0.174 nan 8.300 nan 0.000 0.475 177 S N -0.436 115.427 115.700 0.273 0.000 2.374 177 S HA -0.217 4.252 4.470 -0.002 0.000 0.227 177 S C 1.952 176.793 174.600 0.403 0.000 1.037 177 S CA 1.920 60.289 58.200 0.282 0.000 1.024 177 S CB -0.582 62.828 63.200 0.350 0.000 0.861 177 S HN 0.518 nan 8.310 nan 0.000 0.456 178 T N 1.036 115.795 114.554 0.341 0.000 2.588 178 T HA -0.069 4.280 4.350 -0.002 0.000 0.261 178 T C 1.973 176.751 174.700 0.130 0.000 1.069 178 T CA 1.430 63.696 62.100 0.275 0.000 1.172 178 T CB -1.141 67.864 68.868 0.228 0.000 0.863 178 T HN 0.526 nan 8.240 nan 0.000 0.408 179 G N -0.251 108.572 108.800 0.037 0.000 2.459 179 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 179 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 179 G C 1.450 176.254 174.900 -0.159 0.000 1.183 179 G CA 0.942 45.997 45.100 -0.074 0.000 0.776 179 G HN 0.540 nan 8.290 nan 0.000 0.552 180 Y N 1.803 121.873 120.300 -0.383 0.000 2.181 180 Y HA -0.014 4.535 4.550 -0.002 0.000 0.288 180 Y C 2.820 178.585 175.900 -0.226 0.000 1.146 180 Y CA 1.698 59.539 58.100 -0.432 0.000 1.164 180 Y CB -0.395 37.566 38.460 -0.832 0.000 0.982 180 Y HN 0.142 nan 8.280 nan 0.000 0.515 181 G N -1.421 107.444 108.800 0.108 0.000 2.422 181 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 181 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 181 G C 1.819 176.599 174.900 -0.201 0.000 1.140 181 G CA 0.944 45.959 45.100 -0.142 0.000 0.775 181 G HN 0.423 nan 8.290 nan 0.000 0.545 182 S N 0.942 116.578 115.700 -0.107 0.000 2.356 182 S HA -0.035 4.433 4.470 -0.002 0.000 0.223 182 S C 2.823 177.387 174.600 -0.060 0.000 1.032 182 S CA 1.272 59.447 58.200 -0.043 0.000 1.005 182 S CB -0.399 62.793 63.200 -0.013 0.000 0.867 182 S HN 0.577 nan 8.310 nan 0.000 0.449 183 A N 0.931 123.580 122.820 -0.284 0.000 1.858 183 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 183 A C 2.209 179.639 177.584 -0.258 0.000 1.190 183 A CA 1.714 53.583 52.037 -0.280 0.000 0.617 183 A CB -0.766 17.947 19.000 -0.478 0.000 0.827 183 A HN 0.373 nan 8.150 nan 0.000 0.443 184 V N 0.321 120.019 119.914 -0.361 0.000 3.306 184 V HA -0.037 4.082 4.120 -0.002 0.000 0.264 184 V C 1.354 177.296 176.094 -0.253 0.000 1.149 184 V CA 1.526 63.631 62.300 -0.325 0.000 1.143 184 V CB -0.689 30.876 31.823 -0.430 0.000 0.767 184 V HN 0.572 nan 8.190 nan 0.000 0.476 185 N N -1.191 117.356 118.700 -0.255 0.000 2.380 185 N HA 0.118 4.857 4.740 -0.002 0.000 0.227 185 N C 1.425 176.851 175.510 -0.140 0.000 1.139 185 N CA 0.549 53.460 53.050 -0.231 0.000 0.843 185 N CB 1.111 39.378 38.487 -0.367 0.000 1.327 185 N HN 0.293 nan 8.380 nan 0.000 0.470 186 V N 1.343 121.201 119.914 -0.094 0.000 2.391 186 V HA 0.183 4.301 4.120 -0.002 0.000 0.237 186 V C 2.358 178.450 176.094 -0.003 0.000 1.046 186 V CA 1.651 63.937 62.300 -0.024 0.000 1.053 186 V CB -0.808 31.030 31.823 0.027 0.000 0.704 186 V HN 0.207 nan 8.190 nan 0.000 0.475 187 A N -1.099 121.732 122.820 0.020 0.000 1.930 187 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 187 A C 1.344 178.814 177.584 -0.190 0.000 1.175 187 A CA 1.299 53.308 52.037 -0.046 0.000 0.627 187 A CB -0.393 18.555 19.000 -0.087 0.000 0.815 187 A HN 0.577 nan 8.150 nan 0.000 0.443 188 K N -1.090 119.175 120.400 -0.224 0.000 3.162 188 K HA -0.109 4.210 4.320 -0.002 0.000 0.268 188 K C -0.452 175.926 176.600 -0.369 0.000 1.062 188 K CA 0.305 56.462 56.287 -0.218 0.000 0.769 188 K CB -2.050 30.398 32.500 -0.085 0.000 1.274 188 K HN 0.267 nan 8.250 nan 0.000 0.478 189 V N 1.732 121.240 119.914 -0.676 0.000 2.678 189 V HA -0.131 3.987 4.120 -0.002 0.000 0.304 189 V C 1.211 177.160 176.094 -0.242 0.000 1.086 189 V CA 1.200 62.986 62.300 -0.856 0.000 1.246 189 V CB 0.398 31.921 31.823 -0.500 0.000 0.861 189 V HN 0.443 nan 8.190 nan 0.000 0.491 190 T N 6.026 120.608 114.554 0.047 0.000 2.882 190 T HA 0.438 4.786 4.350 -0.002 0.000 0.287 190 T C -2.503 172.258 174.700 0.101 0.000 0.992 190 T CA -2.069 60.103 62.100 0.120 0.000 1.076 190 T CB 1.446 70.449 68.868 0.224 0.000 0.961 190 T HN 0.549 nan 8.240 nan 0.000 0.490 191 P HA 0.216 nan 4.420 nan 0.000 0.263 191 P C 1.090 178.430 177.300 0.067 0.000 1.195 191 P CA 0.766 63.898 63.100 0.052 0.000 0.762 191 P CB 0.388 32.110 31.700 0.037 0.000 0.799 192 G N 2.341 111.182 108.800 0.068 0.000 2.254 192 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.225 192 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.225 192 G C 0.496 175.447 174.900 0.084 0.000 1.003 192 G CA 0.277 45.416 45.100 0.064 0.000 0.622 192 G HN 0.811 nan 8.290 nan 0.000 0.507 193 S N -0.259 115.522 115.700 0.134 0.000 2.611 193 S HA 0.522 4.990 4.470 -0.002 0.000 0.252 193 S C 0.127 174.819 174.600 0.153 0.000 1.369 193 S CA 1.133 59.436 58.200 0.171 0.000 0.975 193 S CB 1.230 64.656 63.200 0.376 0.000 0.937 193 S HN 0.790 nan 8.310 nan 0.000 0.584 194 T N 0.864 115.504 114.554 0.144 0.000 2.847 194 T HA 0.554 4.902 4.350 -0.002 0.000 0.291 194 T C -0.609 174.196 174.700 0.174 0.000 0.998 194 T CA -0.534 61.638 62.100 0.119 0.000 0.967 194 T CB 0.129 69.028 68.868 0.052 0.000 0.954 194 T HN 0.827 nan 8.240 nan 0.000 0.441 195 C N 2.502 121.928 119.300 0.211 0.000 2.454 195 C HA 0.994 5.453 4.460 -0.002 0.000 0.336 195 C C 0.451 175.567 174.990 0.209 0.000 1.189 195 C CA -1.023 58.162 59.018 0.278 0.000 1.877 195 C CB 0.698 28.672 27.740 0.390 0.000 2.348 195 C HN 0.986 nan 8.230 nan 0.000 0.508 196 A N 1.198 124.165 122.820 0.245 0.000 2.371 196 A HA 0.820 5.138 4.320 -0.002 0.000 0.311 196 A C -1.120 176.671 177.584 0.346 0.000 1.068 196 A CA -0.332 51.822 52.037 0.195 0.000 0.744 196 A CB 0.947 20.049 19.000 0.169 0.000 1.239 196 A HN 0.789 nan 8.150 nan 0.000 0.435 197 V N 2.243 122.296 119.914 0.232 0.000 2.444 197 V HA 0.435 4.554 4.120 -0.002 0.000 0.294 197 V C -1.286 174.924 176.094 0.193 0.000 1.022 197 V CA -0.263 62.220 62.300 0.305 0.000 0.850 197 V CB 0.991 32.913 31.823 0.165 0.000 0.992 197 V HN 0.704 nan 8.190 nan 0.000 0.426 198 F N 3.135 123.189 119.950 0.174 0.000 2.334 198 F HA 0.753 5.279 4.527 -0.002 0.000 0.367 198 F C 0.850 176.729 175.800 0.131 0.000 1.115 198 F CA -0.372 57.712 58.000 0.141 0.000 1.116 198 F CB 1.484 40.559 39.000 0.125 0.000 1.230 198 F HN 0.750 nan 8.300 nan 0.000 0.484 199 G N 4.101 113.036 108.800 0.225 0.000 3.305 199 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.649 199 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.649 199 G C -1.221 173.759 174.900 0.132 0.000 1.255 199 G CA -1.136 44.070 45.100 0.176 0.000 1.137 199 G HN 0.569 nan 8.290 nan 0.000 0.535 200 L N 3.183 124.471 121.223 0.108 0.000 2.719 200 L HA 0.537 4.875 4.340 -0.002 0.000 0.236 200 L C 1.317 178.227 176.870 0.066 0.000 1.221 200 L CA 0.011 54.906 54.840 0.092 0.000 1.048 200 L CB 0.436 42.561 42.059 0.109 0.000 1.364 200 L HN 0.720 nan 8.230 nan 0.000 0.447 201 G N -0.395 108.446 108.800 0.069 0.000 2.782 201 G HA2 0.400 4.358 3.960 -0.002 0.000 0.201 201 G HA3 0.400 4.358 3.960 -0.002 0.000 0.201 201 G C 0.932 175.870 174.900 0.063 0.000 1.374 201 G CA 0.287 45.421 45.100 0.057 0.000 1.039 201 G HN 0.339 nan 8.290 nan 0.000 0.576 202 G N -1.218 107.618 108.800 0.060 0.000 2.394 202 G HA2 -0.025 3.933 3.960 -0.002 0.000 0.215 202 G HA3 -0.025 3.933 3.960 -0.002 0.000 0.215 202 G C 1.573 176.525 174.900 0.087 0.000 1.165 202 G CA 1.465 46.611 45.100 0.076 0.000 0.784 202 G HN 0.398 nan 8.290 nan 0.000 0.535 203 V N 1.508 121.466 119.914 0.075 0.000 2.346 203 V HA 0.033 4.152 4.120 -0.002 0.000 0.244 203 V C 3.155 179.271 176.094 0.038 0.000 1.037 203 V CA 1.691 64.030 62.300 0.065 0.000 1.029 203 V CB -1.170 30.695 31.823 0.070 0.000 0.663 203 V HN 0.386 nan 8.190 nan 0.000 0.454 204 G N 0.639 109.471 108.800 0.053 0.000 2.529 204 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 204 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 204 G C 1.531 176.448 174.900 0.029 0.000 1.177 204 G CA 1.208 46.337 45.100 0.049 0.000 0.773 204 G HN 0.484 nan 8.290 nan 0.000 0.573 205 L N 0.945 122.200 121.223 0.055 0.000 2.362 205 L HA -0.004 4.334 4.340 -0.002 0.000 0.219 205 L C 2.845 179.747 176.870 0.053 0.000 1.134 205 L CA 0.765 55.643 54.840 0.063 0.000 0.807 205 L CB -0.125 41.988 42.059 0.090 0.000 0.927 205 L HN 0.181 nan 8.230 nan 0.000 0.447 206 S N -0.028 115.690 115.700 0.030 0.000 2.446 206 S HA 0.041 4.510 4.470 -0.002 0.000 0.225 206 S C 2.219 176.747 174.600 -0.120 0.000 1.016 206 S CA 0.774 58.962 58.200 -0.021 0.000 0.943 206 S CB 0.118 63.283 63.200 -0.058 0.000 0.786 206 S HN 0.470 nan 8.310 nan 0.000 0.508 207 A N 1.497 124.221 122.820 -0.159 0.000 1.873 207 A HA 0.008 4.327 4.320 -0.002 0.000 0.215 207 A C 2.276 179.702 177.584 -0.263 0.000 1.186 207 A CA 1.219 53.053 52.037 -0.339 0.000 0.616 207 A CB -0.977 17.765 19.000 -0.430 0.000 0.823 207 A HN 0.298 nan 8.150 nan 0.000 0.442 208 V N 0.171 120.016 119.914 -0.114 0.000 2.278 208 V HA -0.399 3.719 4.120 -0.002 0.000 0.251 208 V C 2.681 178.757 176.094 -0.029 0.000 1.062 208 V CA 2.552 64.827 62.300 -0.042 0.000 1.038 208 V CB -0.749 31.086 31.823 0.021 0.000 0.646 208 V HN 0.593 nan 8.190 nan 0.000 0.447 209 M N -0.139 119.468 119.600 0.011 0.000 2.108 209 M HA -0.139 4.340 4.480 -0.002 0.000 0.261 209 M C 2.266 178.562 176.300 -0.007 0.000 1.066 209 M CA 2.242 57.589 55.300 0.078 0.000 1.107 209 M CB -0.924 31.797 32.600 0.202 0.000 1.356 209 M HN 0.523 nan 8.290 nan 0.000 0.406 210 G N -0.545 108.136 108.800 -0.199 0.000 2.418 210 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 210 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 210 G C 1.482 176.178 174.900 -0.340 0.000 1.158 210 G CA 1.017 45.788 45.100 -0.547 0.000 0.771 210 G HN 0.492 nan 8.290 nan 0.000 0.545 211 C N 0.139 119.299 119.300 -0.233 0.000 2.413 211 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 211 C C 2.672 177.625 174.990 -0.062 0.000 1.265 211 C CA 1.152 60.099 59.018 -0.118 0.000 1.752 211 C CB -0.634 27.087 27.740 -0.030 0.000 1.998 211 C HN 0.538 nan 8.230 nan 0.000 0.489 212 K N 1.046 121.425 120.400 -0.035 0.000 2.155 212 K HA -0.021 4.297 4.320 -0.002 0.000 0.203 212 K C 2.070 178.675 176.600 0.008 0.000 1.052 212 K CA 1.198 57.490 56.287 0.008 0.000 0.948 212 K CB -0.198 32.327 32.500 0.041 0.000 0.728 212 K HN 0.421 nan 8.250 nan 0.000 0.448 213 A N 0.693 123.502 122.820 -0.019 0.000 2.014 213 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 213 A C 2.115 179.674 177.584 -0.040 0.000 1.163 213 A CA 1.452 53.492 52.037 0.004 0.000 0.652 213 A CB -0.369 18.627 19.000 -0.007 0.000 0.808 213 A HN 0.407 nan 8.150 nan 0.000 0.449 214 A N -1.898 120.863 122.820 -0.099 0.000 2.123 214 A HA 0.418 4.736 4.320 -0.002 0.000 0.214 214 A C 1.693 179.258 177.584 -0.032 0.000 1.152 214 A CA 1.243 53.227 52.037 -0.088 0.000 0.728 214 A CB -0.597 18.311 19.000 -0.152 0.000 0.814 214 A HN 1.827 nan 8.150 nan 0.000 0.464 215 G N -1.733 107.061 108.800 -0.010 0.000 2.131 215 G HA2 0.179 4.137 3.960 -0.002 0.000 0.201 215 G HA3 0.179 4.137 3.960 -0.002 0.000 0.201 215 G C 0.306 175.228 174.900 0.036 0.000 1.000 215 G CA 0.116 45.227 45.100 0.018 0.000 0.680 215 G HN 1.500 nan 8.290 nan 0.000 0.514 216 A N -0.037 122.806 122.820 0.039 0.000 2.520 216 A HA 0.720 5.038 4.320 -0.002 0.000 0.245 216 A C 1.673 179.297 177.584 0.066 0.000 1.072 216 A CA 1.134 53.218 52.037 0.079 0.000 0.761 216 A CB 0.511 19.573 19.000 0.103 0.000 1.004 216 A HN 1.827 nan 8.150 nan 0.000 0.499 217 A N 3.114 125.975 122.820 0.069 0.000 2.016 217 A HA 0.128 4.447 4.320 -0.002 0.000 0.217 217 A C 1.231 178.842 177.584 0.046 0.000 1.162 217 A CA 0.889 52.956 52.037 0.051 0.000 0.662 217 A CB 0.051 19.078 19.000 0.045 0.000 0.812 217 A HN 0.766 nan 8.150 nan 0.000 0.450 218 R N -0.770 119.763 120.500 0.056 0.000 2.532 218 R HA 0.635 4.974 4.340 -0.002 0.000 0.297 218 R C -1.756 174.580 176.300 0.060 0.000 0.984 218 R CA -0.289 55.838 56.100 0.044 0.000 0.884 218 R CB 1.716 32.036 30.300 0.033 0.000 1.182 218 R HN 0.241 nan 8.270 nan 0.000 0.442 219 I N 5.015 125.613 120.570 0.047 0.000 2.411 219 I HA 0.370 4.539 4.170 -0.002 0.000 0.284 219 I C -0.339 175.795 176.117 0.028 0.000 1.012 219 I CA -0.472 60.863 61.300 0.059 0.000 1.119 219 I CB 1.615 39.647 38.000 0.053 0.000 1.261 219 I HN 0.413 nan 8.210 nan 0.000 0.448 220 I N 5.561 126.144 120.570 0.021 0.000 2.315 220 I HA 0.515 4.684 4.170 -0.002 0.000 0.291 220 I C 0.465 176.552 176.117 -0.049 0.000 1.006 220 I CA -0.380 60.899 61.300 -0.034 0.000 1.265 220 I CB 1.566 39.535 38.000 -0.052 0.000 1.387 220 I HN 0.590 nan 8.210 nan 0.000 0.475 221 A N 6.909 129.687 122.820 -0.071 0.000 2.290 221 A HA 0.723 5.042 4.320 -0.002 0.000 0.310 221 A C -0.558 176.971 177.584 -0.091 0.000 1.202 221 A CA -0.429 51.584 52.037 -0.040 0.000 0.837 221 A CB 0.968 19.986 19.000 0.029 0.000 1.139 221 A HN 0.474 nan 8.150 nan 0.000 0.509 222 V N 3.320 123.169 119.914 -0.109 0.000 2.487 222 V HA 0.595 4.714 4.120 -0.002 0.000 0.298 222 V C -0.757 175.396 176.094 0.098 0.000 1.028 222 V CA -0.439 61.781 62.300 -0.132 0.000 0.860 222 V CB 1.660 33.096 31.823 -0.646 0.000 0.991 222 V HN 0.988 nan 8.190 nan 0.000 0.427 223 D N 2.501 123.066 120.400 0.276 0.000 2.769 223 D HA 0.300 4.939 4.640 -0.002 0.000 0.219 223 D C 0.450 176.861 176.300 0.186 0.000 1.245 223 D CA -0.467 53.659 54.000 0.210 0.000 0.801 223 D CB 2.290 43.169 40.800 0.132 0.000 1.598 223 D HN 0.485 nan 8.370 nan 0.000 0.485 224 I N -0.156 120.474 120.570 0.100 0.000 3.564 224 I HA 0.196 4.364 4.170 -0.002 0.000 0.294 224 I C 0.445 176.547 176.117 -0.026 0.000 1.289 224 I CA 0.086 61.430 61.300 0.073 0.000 1.325 224 I CB -0.145 37.896 38.000 0.069 0.000 1.039 224 I HN -0.029 nan 8.210 nan 0.000 0.474 225 N N 2.130 120.752 118.700 -0.130 0.000 2.546 225 N HA 0.198 4.937 4.740 -0.002 0.000 0.238 225 N C 0.477 175.661 175.510 -0.544 0.000 0.984 225 N CA -0.353 52.566 53.050 -0.219 0.000 0.935 225 N CB 0.978 39.377 38.487 -0.146 0.000 1.122 225 N HN 0.073 nan 8.380 nan 0.000 0.510 226 K N 1.255 121.343 120.400 -0.519 0.000 2.280 226 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 226 K C -0.003 176.244 176.600 -0.587 0.000 1.047 226 K CA 0.916 56.723 56.287 -0.799 0.000 0.942 226 K CB 0.288 32.673 32.500 -0.192 0.000 0.739 226 K HN 0.565 nan 8.250 nan 0.000 0.457 227 D N 0.695 120.900 120.400 -0.324 0.000 2.371 227 D HA -0.083 4.556 4.640 -0.002 0.000 0.221 227 D C 1.398 177.608 176.300 -0.150 0.000 0.986 227 D CA 0.769 54.668 54.000 -0.169 0.000 0.899 227 D CB 0.213 40.956 40.800 -0.094 0.000 0.902 227 D HN 0.093 nan 8.370 nan 0.000 0.530 228 K N -0.037 120.208 120.400 -0.259 0.000 2.314 228 K HA 0.020 4.339 4.320 -0.002 0.000 0.198 228 K C 1.758 178.371 176.600 0.022 0.000 1.045 228 K CA 0.021 56.239 56.287 -0.116 0.000 0.988 228 K CB -0.157 32.273 32.500 -0.116 0.000 0.783 228 K HN 0.115 nan 8.250 nan 0.000 0.484 229 F N 2.000 121.965 119.950 0.025 0.000 2.120 229 F HA -0.198 4.327 4.527 -0.002 0.000 0.300 229 F C 2.526 178.340 175.800 0.024 0.000 1.095 229 F CA 0.911 58.924 58.000 0.022 0.000 1.249 229 F CB -1.418 37.593 39.000 0.018 0.000 0.995 229 F HN 0.016 nan 8.300 nan 0.000 0.480 230 A N -0.316 122.625 122.820 0.201 0.000 1.940 230 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 230 A C 2.387 180.031 177.584 0.099 0.000 1.176 230 A CA 1.593 53.703 52.037 0.122 0.000 0.631 230 A CB -0.471 18.579 19.000 0.083 0.000 0.814 230 A HN 0.142 nan 8.150 nan 0.000 0.446 231 K N -0.432 120.025 120.400 0.095 0.000 2.062 231 K HA 0.067 4.386 4.320 -0.002 0.000 0.205 231 K C 2.354 179.013 176.600 0.097 0.000 1.051 231 K CA 1.165 57.502 56.287 0.084 0.000 0.941 231 K CB -0.781 31.763 32.500 0.074 0.000 0.719 231 K HN 0.419 nan 8.250 nan 0.000 0.440 232 A N 2.076 124.969 122.820 0.121 0.000 1.892 232 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 232 A C 2.136 179.775 177.584 0.091 0.000 1.188 232 A CA 2.039 54.147 52.037 0.118 0.000 0.631 232 A CB -0.436 18.662 19.000 0.164 0.000 0.822 232 A HN 0.296 nan 8.150 nan 0.000 0.447 233 K N -0.827 119.627 120.400 0.091 0.000 1.991 233 K HA -0.215 4.104 4.320 -0.002 0.000 0.212 233 K C 2.203 178.841 176.600 0.063 0.000 1.049 233 K CA 1.628 57.954 56.287 0.064 0.000 0.932 233 K CB -0.267 32.270 32.500 0.063 0.000 0.717 233 K HN 0.689 nan 8.250 nan 0.000 0.441 234 E N 1.023 121.264 120.200 0.069 0.000 2.086 234 E HA -0.224 4.125 4.350 -0.002 0.000 0.200 234 E C 1.847 178.491 176.600 0.073 0.000 1.012 234 E CA 1.257 57.697 56.400 0.065 0.000 0.812 234 E CB -0.018 29.722 29.700 0.066 0.000 0.743 234 E HN 0.250 nan 8.360 nan 0.000 0.453 235 L N -1.615 119.657 121.223 0.082 0.000 2.492 235 L HA 0.103 4.442 4.340 -0.002 0.000 0.223 235 L C 1.750 178.669 176.870 0.082 0.000 1.132 235 L CA 0.701 55.597 54.840 0.094 0.000 0.850 235 L CB 0.355 42.477 42.059 0.105 0.000 0.966 235 L HN 0.469 nan 8.230 nan 0.000 0.454 236 G N -1.199 107.641 108.800 0.066 0.000 3.382 236 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.214 236 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.214 236 G C 0.397 175.323 174.900 0.043 0.000 1.025 236 G CA -0.187 44.946 45.100 0.055 0.000 0.869 236 G HN 0.249 nan 8.290 nan 0.000 0.458 237 A N 1.900 124.746 122.820 0.043 0.000 2.553 237 A HA 0.470 4.788 4.320 -0.002 0.000 0.258 237 A C 1.778 179.371 177.584 0.015 0.000 1.069 237 A CA 1.694 53.748 52.037 0.029 0.000 0.767 237 A CB -0.080 18.937 19.000 0.028 0.000 0.997 237 A HN 1.359 nan 8.150 nan 0.000 0.512 238 T N 0.080 114.640 114.554 0.010 0.000 3.007 238 T HA 0.063 4.412 4.350 -0.002 0.000 0.270 238 T C 0.374 175.062 174.700 -0.020 0.000 1.107 238 T CA 1.241 63.343 62.100 0.002 0.000 1.118 238 T CB -0.562 68.311 68.868 0.009 0.000 0.889 238 T HN 0.880 nan 8.240 nan 0.000 0.506 239 E N -1.194 118.979 120.200 -0.045 0.000 2.388 239 E HA 0.489 4.838 4.350 -0.002 0.000 0.282 239 E C -1.860 174.645 176.600 -0.159 0.000 1.026 239 E CA -1.185 55.161 56.400 -0.090 0.000 0.820 239 E CB 0.662 30.318 29.700 -0.074 0.000 1.226 239 E HN 0.106 nan 8.360 nan 0.000 0.432 240 C N 2.114 121.238 119.300 -0.293 0.000 2.455 240 C HA 0.709 5.168 4.460 -0.002 0.000 0.320 240 C C -0.503 174.106 174.990 -0.635 0.000 1.226 240 C CA -0.571 58.102 59.018 -0.574 0.000 1.569 240 C CB 0.297 27.428 27.740 -1.014 0.000 2.200 240 C HN 0.546 nan 8.230 nan 0.000 0.491 241 I N 3.315 123.595 120.570 -0.483 0.000 2.689 241 I HA 0.477 4.645 4.170 -0.002 0.000 0.299 241 I C -0.485 175.630 176.117 -0.003 0.000 1.059 241 I CA -0.357 60.834 61.300 -0.181 0.000 1.055 241 I CB 1.851 39.808 38.000 -0.072 0.000 1.243 241 I HN 0.661 nan 8.210 nan 0.000 0.425 242 N N 6.489 125.301 118.700 0.187 0.000 2.491 242 N HA 0.401 5.140 4.740 -0.002 0.000 0.274 242 N C -2.392 173.284 175.510 0.277 0.000 1.023 242 N CA -1.867 51.363 53.050 0.300 0.000 0.902 242 N CB 2.674 41.361 38.487 0.333 0.000 1.267 242 N HN 0.119 nan 8.380 nan 0.000 0.503 243 P HA -0.062 nan 4.420 nan 0.000 0.227 243 P C 0.449 177.896 177.300 0.245 0.000 1.145 243 P CA 1.175 64.450 63.100 0.292 0.000 0.769 243 P CB 0.386 32.207 31.700 0.201 0.000 0.769 244 Q N -1.514 118.378 119.800 0.152 0.000 2.384 244 Q HA -0.014 4.324 4.340 -0.002 0.000 0.207 244 Q C 1.023 177.027 176.000 0.007 0.000 0.904 244 Q CA 0.315 56.169 55.803 0.084 0.000 0.933 244 Q CB 0.025 28.801 28.738 0.063 0.000 1.077 244 Q HN 0.188 nan 8.270 nan 0.000 0.522 245 D N -0.560 119.783 120.400 -0.094 0.000 2.348 245 D HA -0.063 4.575 4.640 -0.002 0.000 0.216 245 D C -0.448 175.567 176.300 -0.476 0.000 0.970 245 D CA 0.835 54.643 54.000 -0.320 0.000 0.889 245 D CB 0.210 40.706 40.800 -0.507 0.000 0.912 245 D HN 0.162 nan 8.370 nan 0.000 0.524 246 Y N -0.025 120.291 120.300 0.026 0.000 2.419 246 Y HA 0.285 4.834 4.550 -0.002 0.000 0.328 246 Y C 1.479 177.392 175.900 0.021 0.000 1.162 246 Y CA -0.727 57.385 58.100 0.020 0.000 1.174 246 Y CB 1.524 39.996 38.460 0.020 0.000 1.228 246 Y HN -0.392 nan 8.280 nan 0.000 0.473 247 K N 1.127 121.643 120.400 0.193 0.000 2.358 247 K HA 0.154 4.472 4.320 -0.002 0.000 0.200 247 K C -0.209 176.453 176.600 0.103 0.000 1.030 247 K CA 0.044 56.398 56.287 0.111 0.000 1.097 247 K CB 0.399 32.943 32.500 0.073 0.000 0.862 247 K HN 0.608 nan 8.250 nan 0.000 0.534 248 K N 1.233 121.711 120.400 0.130 0.000 2.328 248 K HA 0.392 4.711 4.320 -0.002 0.000 0.246 248 K C -2.841 173.785 176.600 0.043 0.000 0.955 248 K CA -2.198 54.129 56.287 0.066 0.000 0.817 248 K CB 1.638 34.166 32.500 0.047 0.000 1.208 248 K HN -0.264 nan 8.250 nan 0.000 0.432 249 P HA -0.014 nan 4.420 nan 0.000 0.265 249 P C 0.535 177.818 177.300 -0.030 0.000 1.193 249 P CA -0.232 62.874 63.100 0.011 0.000 0.765 249 P CB 0.413 32.117 31.700 0.006 0.000 0.823 250 I N 3.177 123.746 120.570 -0.001 0.000 2.208 250 I HA -0.300 3.868 4.170 -0.002 0.000 0.245 250 I C 2.074 178.186 176.117 -0.008 0.000 1.097 250 I CA 1.769 63.051 61.300 -0.030 0.000 1.363 250 I CB -0.599 37.465 38.000 0.105 0.000 1.051 250 I HN 0.406 nan 8.210 nan 0.000 0.413 251 Q N 0.419 120.243 119.800 0.040 0.000 2.124 251 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 251 Q C 1.882 177.863 176.000 -0.032 0.000 0.977 251 Q CA 1.942 57.761 55.803 0.027 0.000 0.850 251 Q CB -0.982 27.756 28.738 0.001 0.000 0.901 251 Q HN 0.639 nan 8.270 nan 0.000 0.429 252 E N 0.687 120.857 120.200 -0.050 0.000 2.031 252 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 252 E C 2.305 178.846 176.600 -0.099 0.000 0.994 252 E CA 1.449 57.810 56.400 -0.066 0.000 0.800 252 E CB -0.037 29.631 29.700 -0.054 0.000 0.752 252 E HN 0.164 nan 8.360 nan 0.000 0.447 253 V N 1.591 121.410 119.914 -0.158 0.000 2.278 253 V HA -0.301 3.818 4.120 -0.002 0.000 0.251 253 V C 2.365 178.347 176.094 -0.187 0.000 1.062 253 V CA 1.684 63.831 62.300 -0.255 0.000 1.038 253 V CB -0.456 31.025 31.823 -0.570 0.000 0.646 253 V HN 0.271 nan 8.190 nan 0.000 0.447 254 L N -0.875 120.263 121.223 -0.142 0.000 2.056 254 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 254 L C 2.638 179.463 176.870 -0.075 0.000 1.078 254 L CA 1.661 56.446 54.840 -0.091 0.000 0.749 254 L CB -0.493 41.548 42.059 -0.030 0.000 0.901 254 L HN 0.282 nan 8.230 nan 0.000 0.433 255 K N -0.085 120.270 120.400 -0.076 0.000 2.026 255 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 255 K C 1.941 178.485 176.600 -0.094 0.000 1.048 255 K CA 1.441 57.673 56.287 -0.090 0.000 0.929 255 K CB -0.159 32.286 32.500 -0.092 0.000 0.713 255 K HN 0.364 nan 8.250 nan 0.000 0.439 256 E N 0.632 120.782 120.200 -0.084 0.000 2.160 256 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 256 E C 1.901 178.461 176.600 -0.066 0.000 0.991 256 E CA 1.065 57.422 56.400 -0.072 0.000 0.810 256 E CB -0.051 29.611 29.700 -0.064 0.000 0.742 256 E HN 0.259 nan 8.360 nan 0.000 0.466 257 M N 0.229 119.786 119.600 -0.071 0.000 2.492 257 M HA -0.055 4.424 4.480 -0.002 0.000 0.262 257 M C 1.111 177.379 176.300 -0.054 0.000 1.090 257 M CA 1.214 56.478 55.300 -0.059 0.000 1.110 257 M CB 0.387 32.946 32.600 -0.068 0.000 1.407 257 M HN 0.049 nan 8.290 nan 0.000 0.470 258 T N -4.204 110.310 114.554 -0.066 0.000 3.145 258 T HA 0.240 4.589 4.350 -0.002 0.000 0.281 258 T C -0.354 174.294 174.700 -0.087 0.000 1.003 258 T CA -0.331 61.731 62.100 -0.063 0.000 0.901 258 T CB 0.181 69.017 68.868 -0.054 0.000 1.112 258 T HN 0.326 nan 8.240 nan 0.000 0.535 259 D N 0.971 121.310 120.400 -0.102 0.000 2.798 259 D HA -0.075 4.564 4.640 -0.002 0.000 0.237 259 D C 1.250 177.409 176.300 -0.235 0.000 1.092 259 D CA 1.504 55.428 54.000 -0.127 0.000 0.727 259 D CB -1.701 39.041 40.800 -0.096 0.000 1.087 259 D HN 0.957 nan 8.370 nan 0.000 0.437 260 G N -1.657 107.003 108.800 -0.233 0.000 2.194 260 G HA2 0.242 4.201 3.960 -0.002 0.000 0.236 260 G HA3 0.242 4.201 3.960 -0.002 0.000 0.236 260 G C 0.666 175.362 174.900 -0.340 0.000 0.987 260 G CA 0.594 45.491 45.100 -0.338 0.000 0.635 260 G HN 1.611 nan 8.290 nan 0.000 0.520 261 G N -2.119 106.541 108.800 -0.233 0.000 2.350 261 G HA2 0.564 4.522 3.960 -0.002 0.000 0.304 261 G HA3 0.564 4.522 3.960 -0.002 0.000 0.304 261 G C -0.449 174.414 174.900 -0.062 0.000 1.421 261 G CA 0.249 45.278 45.100 -0.118 0.000 0.934 261 G HN 1.719 nan 8.290 nan 0.000 0.632 262 V N -1.057 118.839 119.914 -0.030 0.000 2.743 262 V HA 0.562 4.680 4.120 -0.002 0.000 0.301 262 V C 0.904 176.948 176.094 -0.084 0.000 1.057 262 V CA -0.111 62.175 62.300 -0.024 0.000 1.006 262 V CB 1.719 33.557 31.823 0.025 0.000 1.024 262 V HN 0.680 nan 8.190 nan 0.000 0.473 263 D N 1.006 121.319 120.400 -0.145 0.000 2.097 263 D HA 0.020 4.658 4.640 -0.002 0.000 0.197 263 D C 0.008 175.876 176.300 -0.721 0.000 0.984 263 D CA 2.023 55.759 54.000 -0.440 0.000 0.826 263 D CB 0.069 40.541 40.800 -0.548 0.000 0.973 263 D HN 0.557 nan 8.370 nan 0.000 0.460 264 F N -0.087 119.824 119.950 -0.065 0.000 2.507 264 F HA 0.334 4.861 4.527 -0.002 0.000 0.328 264 F C 0.231 175.872 175.800 -0.264 0.000 1.136 264 F CA -0.748 57.131 58.000 -0.202 0.000 0.930 264 F CB 2.145 41.033 39.000 -0.186 0.000 1.166 264 F HN -0.390 nan 8.300 nan 0.000 0.436 265 S N 2.780 118.363 115.700 -0.196 0.000 2.568 265 S HA 0.841 5.310 4.470 -0.002 0.000 0.302 265 S C -1.432 172.927 174.600 -0.401 0.000 1.082 265 S CA -0.396 57.743 58.200 -0.102 0.000 1.009 265 S CB 0.694 63.897 63.200 0.005 0.000 1.069 265 S HN 0.354 nan 8.310 nan 0.000 0.500 266 F N 1.884 121.966 119.950 0.221 0.000 2.579 266 F HA 0.384 4.910 4.527 -0.002 0.000 0.325 266 F C 0.097 176.010 175.800 0.190 0.000 1.162 266 F CA -0.633 57.473 58.000 0.177 0.000 0.946 266 F CB 1.720 40.809 39.000 0.149 0.000 1.211 266 F HN 0.478 nan 8.300 nan 0.000 0.447 267 E N 3.668 124.035 120.200 0.277 0.000 2.055 267 E HA 0.398 4.747 4.350 -0.002 0.000 0.274 267 E C -1.100 175.624 176.600 0.207 0.000 0.949 267 E CA -0.262 56.261 56.400 0.203 0.000 0.775 267 E CB 1.411 31.152 29.700 0.069 0.000 1.097 267 E HN 0.495 nan 8.360 nan 0.000 0.404 268 V N 6.933 126.981 119.914 0.225 0.000 2.412 268 V HA 0.278 4.397 4.120 -0.002 0.000 0.270 268 V C 0.633 176.818 176.094 0.152 0.000 1.169 268 V CA -0.005 62.395 62.300 0.167 0.000 1.319 268 V CB -0.554 31.356 31.823 0.145 0.000 1.467 268 V HN 0.690 nan 8.190 nan 0.000 0.535 269 I N 0.569 121.224 120.570 0.142 0.000 3.486 269 I HA 0.532 4.700 4.170 -0.002 0.000 0.263 269 I C 1.554 177.743 176.117 0.120 0.000 1.088 269 I CA 0.579 61.960 61.300 0.135 0.000 1.548 269 I CB 0.798 38.885 38.000 0.146 0.000 1.776 269 I HN 0.460 nan 8.210 nan 0.000 0.397 270 G N 2.378 111.230 108.800 0.086 0.000 2.148 270 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.120 270 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.120 270 G C -0.165 174.751 174.900 0.026 0.000 1.034 270 G CA -0.670 44.453 45.100 0.039 0.000 0.710 270 G HN 0.171 nan 8.290 nan 0.000 0.495 271 R N -0.278 120.247 120.500 0.042 0.000 2.668 271 R HA 0.695 5.033 4.340 -0.002 0.000 0.279 271 R C 1.173 177.487 176.300 0.024 0.000 0.976 271 R CA -0.902 55.218 56.100 0.033 0.000 0.978 271 R CB 1.343 31.671 30.300 0.047 0.000 1.133 271 R HN 0.073 nan 8.270 nan 0.000 0.484 272 L N 1.071 122.306 121.223 0.020 0.000 2.093 272 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 272 L C 2.047 178.932 176.870 0.024 0.000 1.085 272 L CA 1.442 56.297 54.840 0.024 0.000 0.755 272 L CB -0.497 41.576 42.059 0.022 0.000 0.904 272 L HN 0.751 nan 8.230 nan 0.000 0.435 273 D N -0.513 119.899 120.400 0.021 0.000 2.123 273 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 273 D C 1.721 178.015 176.300 -0.010 0.000 0.992 273 D CA 2.135 56.143 54.000 0.014 0.000 0.833 273 D CB -0.744 40.073 40.800 0.028 0.000 0.954 273 D HN 0.266 nan 8.370 nan 0.000 0.455 274 T N -0.461 114.086 114.554 -0.011 0.000 3.023 274 T HA 0.096 4.445 4.350 -0.002 0.000 0.266 274 T C 2.110 176.699 174.700 -0.186 0.000 1.093 274 T CA 0.606 62.655 62.100 -0.085 0.000 1.129 274 T CB -0.127 68.750 68.868 0.015 0.000 0.899 274 T HN 0.138 nan 8.240 nan 0.000 0.491 275 M N 0.197 119.762 119.600 -0.059 0.000 2.200 275 M HA 0.061 4.540 4.480 -0.002 0.000 0.265 275 M C 2.387 178.679 176.300 -0.012 0.000 1.066 275 M CA 1.157 56.462 55.300 0.008 0.000 1.127 275 M CB -0.349 32.319 32.600 0.112 0.000 1.379 275 M HN 0.159 nan 8.290 nan 0.000 0.420 276 M N 0.249 119.832 119.600 -0.029 0.000 2.059 276 M HA -0.143 4.335 4.480 -0.002 0.000 0.259 276 M C 2.486 178.688 176.300 -0.163 0.000 1.072 276 M CA 1.993 57.246 55.300 -0.078 0.000 1.117 276 M CB -1.127 31.448 32.600 -0.042 0.000 1.320 276 M HN 0.324 nan 8.290 nan 0.000 0.408 277 A N -1.041 121.675 122.820 -0.174 0.000 2.032 277 A HA -0.163 4.156 4.320 -0.002 0.000 0.221 277 A C 2.393 179.769 177.584 -0.346 0.000 1.165 277 A CA 2.219 54.137 52.037 -0.198 0.000 0.645 277 A CB -0.779 18.142 19.000 -0.132 0.000 0.807 277 A HN 0.546 nan 8.150 nan 0.000 0.453 278 S N -1.472 113.915 115.700 -0.523 0.000 2.446 278 S HA 0.008 4.477 4.470 -0.002 0.000 0.225 278 S C 1.735 176.180 174.600 -0.259 0.000 1.016 278 S CA 0.942 58.835 58.200 -0.511 0.000 0.943 278 S CB -0.324 62.549 63.200 -0.545 0.000 0.786 278 S HN 0.455 nan 8.310 nan 0.000 0.508 279 L N 1.689 122.735 121.223 -0.296 0.000 2.049 279 L HA 0.260 4.599 4.340 -0.002 0.000 0.203 279 L C 1.979 178.675 176.870 -0.291 0.000 1.074 279 L CA 1.628 56.219 54.840 -0.415 0.000 0.749 279 L CB -0.746 40.871 42.059 -0.737 0.000 0.907 279 L HN 0.319 nan 8.230 nan 0.000 0.439 280 L N -0.260 120.820 121.223 -0.238 0.000 2.129 280 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 280 L C 2.667 179.475 176.870 -0.104 0.000 1.087 280 L CA 1.379 56.123 54.840 -0.160 0.000 0.757 280 L CB -0.962 41.020 42.059 -0.128 0.000 0.896 280 L HN 0.640 nan 8.230 nan 0.000 0.434 281 C N -1.916 117.339 119.300 -0.074 0.000 2.618 281 C HA 0.198 4.657 4.460 -0.002 0.000 0.264 281 C C 1.700 176.674 174.990 -0.028 0.000 1.334 281 C CA -1.533 57.472 59.018 -0.021 0.000 1.731 281 C CB -2.009 25.777 27.740 0.077 0.000 1.852 281 C HN 0.586 nan 8.230 nan 0.000 0.566 282 C N 0.563 119.826 119.300 -0.062 0.000 2.443 282 C HA 0.519 4.977 4.460 -0.002 0.000 0.369 282 C C 0.556 175.534 174.990 -0.020 0.000 1.241 282 C CA -0.769 58.214 59.018 -0.058 0.000 2.413 282 C CB -0.412 27.265 27.740 -0.105 0.000 2.451 282 C HN 0.652 nan 8.230 nan 0.000 0.595 283 H N 1.760 120.751 119.070 -0.131 0.000 3.004 283 H HA 0.085 4.639 4.556 -0.002 0.000 0.316 283 H C 1.537 176.792 175.328 -0.122 0.000 1.014 283 H CA 0.862 56.840 56.048 -0.118 0.000 1.454 283 H CB 0.627 30.318 29.762 -0.119 0.000 1.472 283 H HN 0.937 nan 8.280 nan 0.000 0.571 284 E N 3.324 123.642 120.200 0.196 0.000 2.273 284 E HA -0.183 4.166 4.350 -0.002 0.000 0.198 284 E C 0.823 177.347 176.600 -0.127 0.000 1.002 284 E CA 1.334 57.735 56.400 0.002 0.000 0.828 284 E CB 0.039 29.758 29.700 0.032 0.000 0.747 284 E HN 0.537 nan 8.360 nan 0.000 0.491 285 A N 0.302 122.923 122.820 -0.331 0.000 2.382 285 A HA 0.230 4.549 4.320 -0.002 0.000 0.228 285 A C 1.693 179.073 177.584 -0.340 0.000 1.217 285 A CA 0.264 52.102 52.037 -0.331 0.000 0.923 285 A CB 0.238 19.033 19.000 -0.342 0.000 0.979 285 A HN 0.592 nan 8.150 nan 0.000 0.515 286 C N -3.133 115.928 119.300 -0.399 0.000 3.855 286 C HA 0.574 5.033 4.460 -0.002 0.000 0.293 286 C C 0.950 175.776 174.990 -0.273 0.000 2.137 286 C CA -0.281 58.559 59.018 -0.296 0.000 1.620 286 C CB -0.654 26.902 27.740 -0.306 0.000 3.244 286 C HN 0.518 nan 8.230 nan 0.000 0.501 287 G N 0.846 109.508 108.800 -0.230 0.000 2.412 287 G HA2 0.585 4.543 3.960 -0.002 0.000 0.318 287 G HA3 0.585 4.543 3.960 -0.002 0.000 0.318 287 G C -0.833 173.947 174.900 -0.200 0.000 1.146 287 G CA -0.040 44.911 45.100 -0.249 0.000 0.882 287 G HN 0.260 nan 8.290 nan 0.000 0.501 288 T N 0.402 114.831 114.554 -0.208 0.000 2.779 288 T HA 0.527 4.875 4.350 -0.002 0.000 0.280 288 T C -0.142 174.526 174.700 -0.054 0.000 0.987 288 T CA -0.225 61.844 62.100 -0.051 0.000 0.966 288 T CB 1.422 70.353 68.868 0.106 0.000 0.933 288 T HN 0.508 nan 8.240 nan 0.000 0.442 289 S N 2.723 118.407 115.700 -0.027 0.000 2.454 289 S HA 0.691 5.160 4.470 -0.002 0.000 0.306 289 S C -0.694 173.965 174.600 0.099 0.000 1.100 289 S CA -0.572 57.611 58.200 -0.029 0.000 1.087 289 S CB 0.550 63.697 63.200 -0.087 0.000 1.019 289 S HN 0.461 nan 8.310 nan 0.000 0.480 290 V N 6.500 126.416 119.914 0.003 0.000 2.448 290 V HA 0.485 4.604 4.120 -0.002 0.000 0.295 290 V C -0.238 175.950 176.094 0.157 0.000 1.025 290 V CA -0.731 61.627 62.300 0.097 0.000 0.859 290 V CB 1.584 33.466 31.823 0.098 0.000 0.988 290 V HN 0.844 nan 8.190 nan 0.000 0.431 291 I N 4.619 125.253 120.570 0.105 0.000 2.371 291 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 291 I C 0.684 176.851 176.117 0.083 0.000 1.028 291 I CA 0.107 61.451 61.300 0.072 0.000 1.345 291 I CB 1.427 39.394 38.000 -0.055 0.000 1.407 291 I HN 0.407 nan 8.210 nan 0.000 0.501 292 V N 4.811 124.795 119.914 0.117 0.000 2.996 292 V HA 0.186 4.304 4.120 -0.002 0.000 0.235 292 V C 1.338 177.482 176.094 0.083 0.000 1.205 292 V CA 0.397 62.766 62.300 0.115 0.000 1.225 292 V CB -0.074 31.840 31.823 0.151 0.000 0.995 292 V HN 0.872 nan 8.190 nan 0.000 0.484 293 G N 0.737 109.589 108.800 0.086 0.000 2.690 293 G HA2 0.319 4.277 3.960 -0.002 0.000 0.239 293 G HA3 0.319 4.277 3.960 -0.002 0.000 0.239 293 G C -0.547 174.367 174.900 0.022 0.000 1.233 293 G CA 0.121 45.264 45.100 0.072 0.000 0.847 293 G HN 0.161 nan 8.290 nan 0.000 0.588 294 V N 3.675 123.582 119.914 -0.012 0.000 2.370 294 V HA 0.326 4.445 4.120 -0.002 0.000 0.283 294 V C -1.531 174.462 176.094 -0.169 0.000 1.023 294 V CA -1.259 60.986 62.300 -0.091 0.000 0.857 294 V CB 1.560 33.324 31.823 -0.100 0.000 0.985 294 V HN 0.719 nan 8.190 nan 0.000 0.443 295 P HA 0.306 nan 4.420 nan 0.000 0.272 295 P C -2.789 174.435 177.300 -0.127 0.000 1.230 295 P CA -1.617 61.420 63.100 -0.104 0.000 0.788 295 P CB 0.022 31.678 31.700 -0.073 0.000 0.949 296 P HA 0.124 nan 4.420 nan 0.000 0.271 296 P C -0.215 177.056 177.300 -0.049 0.000 1.220 296 P CA 0.009 63.067 63.100 -0.070 0.000 0.768 296 P CB 0.042 31.722 31.700 -0.033 0.000 0.848 297 A N 3.367 126.164 122.820 -0.038 0.000 2.580 297 A HA 0.129 4.448 4.320 -0.002 0.000 0.244 297 A C 0.987 178.562 177.584 -0.015 0.000 1.045 297 A CA 0.756 52.779 52.037 -0.022 0.000 0.761 297 A CB -1.095 17.903 19.000 -0.004 0.000 0.962 297 A HN 0.618 nan 8.150 nan 0.000 0.512 298 S N 0.635 116.325 115.700 -0.018 0.000 3.749 298 S HA -0.168 4.301 4.470 -0.002 0.000 0.348 298 S C -0.045 174.548 174.600 -0.012 0.000 1.045 298 S CA 1.523 59.714 58.200 -0.014 0.000 1.051 298 S CB -1.744 61.452 63.200 -0.007 0.000 0.898 298 S HN 0.912 nan 8.310 nan 0.000 0.472 299 Q N 0.227 120.017 119.800 -0.016 0.000 2.309 299 Q HA 0.559 4.898 4.340 -0.002 0.000 0.264 299 Q C -0.169 175.825 176.000 -0.010 0.000 1.008 299 Q CA -0.539 55.259 55.803 -0.009 0.000 0.853 299 Q CB 1.338 30.071 28.738 -0.008 0.000 1.314 299 Q HN 0.486 nan 8.270 nan 0.000 0.448 300 N N 1.360 120.059 118.700 -0.001 0.000 2.269 300 N HA 0.457 5.195 4.740 -0.002 0.000 0.304 300 N C -1.263 174.258 175.510 0.019 0.000 1.072 300 N CA -0.565 52.486 53.050 0.003 0.000 0.802 300 N CB 1.619 40.108 38.487 0.002 0.000 1.348 300 N HN 0.241 nan 8.380 nan 0.000 0.484 301 L N 1.381 122.626 121.223 0.036 0.000 2.326 301 L HA 0.304 4.643 4.340 -0.002 0.000 0.278 301 L C 0.081 176.990 176.870 0.065 0.000 1.092 301 L CA -0.208 54.672 54.840 0.068 0.000 0.810 301 L CB 1.343 43.485 42.059 0.139 0.000 1.153 301 L HN 0.453 nan 8.230 nan 0.000 0.439 302 S N 4.287 120.016 115.700 0.048 0.000 2.420 302 S HA 0.564 5.033 4.470 -0.002 0.000 0.313 302 S C -0.306 174.316 174.600 0.036 0.000 1.079 302 S CA -0.531 57.691 58.200 0.037 0.000 1.104 302 S CB 0.357 63.569 63.200 0.020 0.000 0.969 302 S HN 0.439 nan 8.310 nan 0.000 0.471 303 I N 1.349 121.948 120.570 0.048 0.000 2.957 303 I HA 0.673 4.842 4.170 -0.002 0.000 0.310 303 I C -0.423 175.698 176.117 0.006 0.000 1.063 303 I CA -0.941 60.372 61.300 0.022 0.000 1.033 303 I CB 1.594 39.624 38.000 0.051 0.000 1.230 303 I HN 0.299 nan 8.210 nan 0.000 0.447 304 N N 3.349 122.034 118.700 -0.024 0.000 2.419 304 N HA 0.447 5.186 4.740 -0.002 0.000 0.277 304 N C -2.112 173.382 175.510 -0.026 0.000 1.006 304 N CA -2.192 50.844 53.050 -0.022 0.000 0.923 304 N CB 2.009 40.477 38.487 -0.032 0.000 1.140 304 N HN 0.419 nan 8.380 nan 0.000 0.488 305 P HA -0.050 nan 4.420 nan 0.000 0.220 305 P C 1.599 178.884 177.300 -0.025 0.000 1.148 305 P CA 0.841 63.936 63.100 -0.008 0.000 0.803 305 P CB 0.269 31.971 31.700 0.002 0.000 0.782 306 M N -1.228 118.354 119.600 -0.030 0.000 2.267 306 M HA -0.085 4.394 4.480 -0.002 0.000 0.263 306 M C 1.868 178.136 176.300 -0.054 0.000 1.063 306 M CA 1.309 56.587 55.300 -0.037 0.000 1.090 306 M CB -1.381 31.199 32.600 -0.033 0.000 1.392 306 M HN 0.045 nan 8.290 nan 0.000 0.422 307 L N -0.931 120.248 121.223 -0.073 0.000 2.265 307 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 307 L C 2.107 178.908 176.870 -0.115 0.000 1.117 307 L CA 0.748 55.523 54.840 -0.109 0.000 0.782 307 L CB -0.470 41.493 42.059 -0.160 0.000 0.914 307 L HN 0.283 nan 8.230 nan 0.000 0.441 308 L N -1.725 119.448 121.223 -0.085 0.000 2.253 308 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 308 L C 2.306 179.146 176.870 -0.050 0.000 1.078 308 L CA 0.161 54.962 54.840 -0.065 0.000 0.805 308 L CB -0.240 41.805 42.059 -0.024 0.000 0.963 308 L HN 0.099 nan 8.230 nan 0.000 0.459 309 L N 0.397 121.595 121.223 -0.040 0.000 2.129 309 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 309 L C 2.742 179.586 176.870 -0.043 0.000 1.087 309 L CA 2.302 57.121 54.840 -0.035 0.000 0.757 309 L CB -0.579 41.462 42.059 -0.029 0.000 0.896 309 L HN 0.460 nan 8.230 nan 0.000 0.434 310 T N -4.406 110.116 114.554 -0.053 0.000 2.951 310 T HA 0.118 4.467 4.350 -0.002 0.000 0.268 310 T C 1.340 175.994 174.700 -0.077 0.000 1.073 310 T CA 0.789 62.853 62.100 -0.059 0.000 1.134 310 T CB -0.016 68.818 68.868 -0.056 0.000 0.884 310 T HN 0.440 nan 8.240 nan 0.000 0.479 311 G N 0.408 109.158 108.800 -0.082 0.000 3.698 311 G HA2 0.057 4.016 3.960 -0.002 0.000 0.222 311 G HA3 0.057 4.016 3.960 -0.002 0.000 0.222 311 G C -0.165 174.674 174.900 -0.102 0.000 0.908 311 G CA -0.949 44.094 45.100 -0.095 0.000 1.077 311 G HN 0.452 nan 8.290 nan 0.000 0.709 312 R N 0.632 121.077 120.500 -0.093 0.000 2.404 312 R HA 0.628 4.967 4.340 -0.002 0.000 0.291 312 R C -0.516 175.753 176.300 -0.051 0.000 1.025 312 R CA -0.103 55.938 56.100 -0.098 0.000 0.991 312 R CB 1.189 31.407 30.300 -0.137 0.000 1.053 312 R HN 0.099 nan 8.270 nan 0.000 0.479 313 T N 2.340 116.875 114.554 -0.031 0.000 2.771 313 T HA 0.253 4.601 4.350 -0.002 0.000 0.281 313 T C -1.296 173.470 174.700 0.110 0.000 0.982 313 T CA -0.460 61.661 62.100 0.036 0.000 0.978 313 T CB 0.743 69.627 68.868 0.027 0.000 0.930 313 T HN 0.345 nan 8.240 nan 0.000 0.447 314 W N 5.049 126.322 121.300 -0.044 0.000 2.656 314 W HA 0.623 5.282 4.660 -0.002 0.000 0.327 314 W C -0.589 175.907 176.519 -0.037 0.000 1.041 314 W CA -1.660 55.657 57.345 -0.046 0.000 1.229 314 W CB 1.045 30.477 29.460 -0.047 0.000 1.397 314 W HN 0.730 nan 8.180 nan 0.000 0.479 315 K N 3.292 123.762 120.400 0.117 0.000 2.578 315 K HA 0.904 5.223 4.320 -0.002 0.000 0.287 315 K C -0.491 176.058 176.600 -0.084 0.000 1.010 315 K CA -1.162 55.106 56.287 -0.033 0.000 0.889 315 K CB 1.441 33.951 32.500 0.016 0.000 1.514 315 K HN 0.497 nan 8.250 nan 0.000 0.424 316 G N -0.553 108.187 108.800 -0.100 0.000 2.818 316 G HA2 0.878 4.837 3.960 -0.002 0.000 0.286 316 G HA3 0.878 4.837 3.960 -0.002 0.000 0.286 316 G C -1.579 173.301 174.900 -0.034 0.000 1.364 316 G CA -0.618 44.435 45.100 -0.078 0.000 0.938 316 G HN 0.841 nan 8.290 nan 0.000 0.490 317 A N -1.416 121.404 122.820 0.001 0.000 2.583 317 A HA 0.672 4.991 4.320 -0.002 0.000 0.292 317 A C -1.725 175.915 177.584 0.093 0.000 1.045 317 A CA -0.387 51.672 52.037 0.037 0.000 0.672 317 A CB 1.208 20.240 19.000 0.052 0.000 1.283 317 A HN 1.426 nan 8.150 nan 0.000 0.419 318 V N 1.213 121.219 119.914 0.153 0.000 2.628 318 V HA 0.555 4.674 4.120 -0.002 0.000 0.306 318 V C 0.207 176.489 176.094 0.313 0.000 1.045 318 V CA 0.199 62.645 62.300 0.244 0.000 0.905 318 V CB 1.273 33.283 31.823 0.311 0.000 0.997 318 V HN 1.270 nan 8.190 nan 0.000 0.436 319 Y N 3.084 123.543 120.300 0.265 0.000 4.324 319 Y HA -0.266 4.283 4.550 -0.002 0.000 0.224 319 Y C 1.508 177.556 175.900 0.247 0.000 1.113 319 Y CA 1.604 59.829 58.100 0.209 0.000 1.887 319 Y CB -1.242 37.195 38.460 -0.038 0.000 1.602 319 Y HN 1.252 nan 8.280 nan 0.000 0.654 320 G N -0.449 108.544 108.800 0.321 0.000 2.305 320 G HA2 0.062 4.021 3.960 -0.002 0.000 0.287 320 G HA3 0.062 4.021 3.960 -0.002 0.000 0.287 320 G C 1.492 176.374 174.900 -0.030 0.000 1.036 320 G CA 1.201 46.387 45.100 0.143 0.000 0.887 320 G HN 2.042 nan 8.290 nan 0.000 0.505 321 G N -2.077 106.756 108.800 0.056 0.000 2.212 321 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.267 321 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.267 321 G C 0.370 175.232 174.900 -0.063 0.000 1.002 321 G CA 0.624 45.714 45.100 -0.016 0.000 0.729 321 G HN 1.127 nan 8.290 nan 0.000 0.517 322 F N 0.413 120.369 119.950 0.010 0.000 2.399 322 F HA 0.458 4.984 4.527 -0.002 0.000 0.342 322 F C 1.187 176.900 175.800 -0.145 0.000 1.106 322 F CA -0.231 57.727 58.000 -0.070 0.000 1.196 322 F CB 0.966 39.897 39.000 -0.115 0.000 1.163 322 F HN -0.117 nan 8.300 nan 0.000 0.547 323 K N 1.937 122.385 120.400 0.081 0.000 2.285 323 K HA 0.139 4.458 4.320 -0.002 0.000 0.286 323 K C 1.076 177.600 176.600 -0.127 0.000 1.072 323 K CA -0.063 56.205 56.287 -0.032 0.000 0.913 323 K CB 1.046 33.540 32.500 -0.009 0.000 1.067 323 K HN 0.801 nan 8.250 nan 0.000 0.479 324 S N 3.712 119.235 115.700 -0.296 0.000 2.368 324 S HA -0.274 4.195 4.470 -0.002 0.000 0.226 324 S C 1.458 175.904 174.600 -0.258 0.000 1.044 324 S CA 1.222 59.151 58.200 -0.453 0.000 1.062 324 S CB -0.152 62.746 63.200 -0.504 0.000 0.931 324 S HN 0.579 nan 8.310 nan 0.000 0.440 325 K N 1.036 121.344 120.400 -0.153 0.000 2.217 325 K HA 0.031 4.349 4.320 -0.002 0.000 0.202 325 K C 2.269 178.820 176.600 -0.081 0.000 1.051 325 K CA 1.297 57.523 56.287 -0.101 0.000 0.952 325 K CB -0.084 32.375 32.500 -0.068 0.000 0.736 325 K HN 0.629 nan 8.250 nan 0.000 0.453 326 E N -0.440 119.717 120.200 -0.071 0.000 2.166 326 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 326 E C 2.122 178.699 176.600 -0.037 0.000 0.967 326 E CA 0.524 56.901 56.400 -0.037 0.000 0.840 326 E CB 0.128 29.821 29.700 -0.011 0.000 0.795 326 E HN 0.323 nan 8.360 nan 0.000 0.470 327 G N 2.082 110.848 108.800 -0.057 0.000 2.394 327 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.214 327 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.214 327 G C 1.598 176.345 174.900 -0.255 0.000 1.176 327 G CA 0.326 45.374 45.100 -0.086 0.000 0.786 327 G HN 0.028 nan 8.290 nan 0.000 0.533 328 I N 2.262 122.664 120.570 -0.280 0.000 2.163 328 I HA -0.102 4.066 4.170 -0.002 0.000 0.243 328 I C 0.145 176.185 176.117 -0.128 0.000 1.085 328 I CA 1.357 62.514 61.300 -0.238 0.000 1.347 328 I CB -1.944 35.940 38.000 -0.194 0.000 1.044 328 I HN 0.166 nan 8.210 nan 0.000 0.408 329 P HA -0.210 nan 4.420 nan 0.000 0.215 329 P C 1.690 178.979 177.300 -0.020 0.000 1.157 329 P CA 1.515 64.590 63.100 -0.042 0.000 0.868 329 P CB -0.202 31.480 31.700 -0.031 0.000 0.788 330 K N 0.398 120.788 120.400 -0.016 0.000 2.074 330 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 330 K C 2.252 178.886 176.600 0.057 0.000 1.048 330 K CA 1.298 57.602 56.287 0.028 0.000 0.926 330 K CB -0.884 31.647 32.500 0.050 0.000 0.713 330 K HN 0.171 nan 8.250 nan 0.000 0.444 331 L N 0.438 121.671 121.223 0.017 0.000 2.017 331 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 331 L C 2.559 179.534 176.870 0.175 0.000 1.073 331 L CA 0.866 55.776 54.840 0.116 0.000 0.745 331 L CB -0.371 41.680 42.059 -0.013 0.000 0.894 331 L HN -0.035 nan 8.230 nan 0.000 0.432 332 V N 0.031 119.982 119.914 0.063 0.000 2.343 332 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 332 V C 2.722 178.856 176.094 0.067 0.000 1.051 332 V CA 1.782 64.106 62.300 0.040 0.000 1.036 332 V CB -0.774 31.038 31.823 -0.018 0.000 0.654 332 V HN 0.495 nan 8.190 nan 0.000 0.451 333 A N -0.047 122.800 122.820 0.044 0.000 1.902 333 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 333 A C 1.975 179.568 177.584 0.014 0.000 1.181 333 A CA 2.024 54.078 52.037 0.028 0.000 0.623 333 A CB -0.579 18.437 19.000 0.027 0.000 0.818 333 A HN 0.562 nan 8.150 nan 0.000 0.443 334 D N -1.149 119.283 120.400 0.052 0.000 2.178 334 D HA -0.108 4.531 4.640 -0.002 0.000 0.202 334 D C 1.593 177.765 176.300 -0.214 0.000 0.974 334 D CA 1.106 55.124 54.000 0.030 0.000 0.841 334 D CB -0.454 40.482 40.800 0.226 0.000 0.953 334 D HN 0.511 nan 8.370 nan 0.000 0.478 335 F N 1.443 121.061 119.950 -0.553 0.000 2.075 335 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 335 F C 2.129 177.637 175.800 -0.486 0.000 1.113 335 F CA 1.268 58.689 58.000 -0.965 0.000 1.218 335 F CB -0.125 38.419 39.000 -0.761 0.000 0.984 335 F HN -0.214 nan 8.300 nan 0.000 0.472 336 M N 0.524 120.012 119.600 -0.188 0.000 2.279 336 M HA -0.039 4.440 4.480 -0.002 0.000 0.264 336 M C 2.052 178.217 176.300 -0.225 0.000 1.062 336 M CA 1.302 56.486 55.300 -0.193 0.000 1.099 336 M CB -2.012 30.571 32.600 -0.029 0.000 1.394 336 M HN 0.331 nan 8.290 nan 0.000 0.426 337 A N -0.096 122.609 122.820 -0.192 0.000 2.359 337 A HA 0.099 4.417 4.320 -0.002 0.000 0.240 337 A C 0.836 178.310 177.584 -0.183 0.000 1.306 337 A CA -0.004 51.947 52.037 -0.143 0.000 0.898 337 A CB -0.649 18.308 19.000 -0.072 0.000 0.956 337 A HN 0.558 nan 8.150 nan 0.000 0.497 338 K N -1.627 118.586 120.400 -0.311 0.000 3.088 338 K HA -0.227 4.092 4.320 -0.002 0.000 0.273 338 K C 0.672 177.141 176.600 -0.218 0.000 1.111 338 K CA 1.110 57.209 56.287 -0.313 0.000 0.803 338 K CB -0.966 31.414 32.500 -0.201 0.000 1.226 338 K HN 0.349 nan 8.250 nan 0.000 0.485 339 K N 0.016 120.286 120.400 -0.217 0.000 2.296 339 K HA 0.064 4.383 4.320 -0.002 0.000 0.200 339 K C 0.504 177.186 176.600 0.136 0.000 1.048 339 K CA 1.261 57.550 56.287 0.002 0.000 0.966 339 K CB 0.144 32.736 32.500 0.153 0.000 0.754 339 K HN 0.435 nan 8.250 nan 0.000 0.466 340 F N -4.305 115.624 119.950 -0.034 0.000 2.779 340 F HA 0.554 5.080 4.527 -0.002 0.000 0.316 340 F C -0.780 174.988 175.800 -0.053 0.000 1.164 340 F CA -1.502 56.505 58.000 0.012 0.000 0.924 340 F CB 1.150 40.202 39.000 0.087 0.000 1.348 340 F HN -0.353 nan 8.300 nan 0.000 0.467 341 S N 0.516 116.372 115.700 0.260 0.000 2.521 341 S HA 0.620 5.089 4.470 -0.002 0.000 0.295 341 S C -0.405 174.356 174.600 0.269 0.000 1.098 341 S CA -0.742 57.545 58.200 0.145 0.000 0.999 341 S CB 1.371 64.609 63.200 0.063 0.000 1.034 341 S HN 0.815 nan 8.310 nan 0.000 0.483 342 L N 3.337 124.734 121.223 0.291 0.000 2.607 342 L HA 0.223 4.562 4.340 -0.002 0.000 0.228 342 L C 1.057 178.001 176.870 0.123 0.000 1.123 342 L CA 0.043 54.979 54.840 0.161 0.000 0.890 342 L CB -0.295 41.789 42.059 0.042 0.000 1.103 342 L HN 0.578 nan 8.230 nan 0.000 0.468 343 D N 1.706 122.180 120.400 0.122 0.000 2.103 343 D HA -0.234 4.404 4.640 -0.002 0.000 0.190 343 D C 2.295 178.636 176.300 0.069 0.000 0.997 343 D CA 1.747 55.796 54.000 0.081 0.000 0.833 343 D CB -0.037 40.800 40.800 0.062 0.000 0.961 343 D HN 0.288 nan 8.370 nan 0.000 0.447 344 A N -0.057 122.811 122.820 0.080 0.000 2.131 344 A HA -0.113 4.205 4.320 -0.002 0.000 0.220 344 A C 2.080 179.709 177.584 0.074 0.000 1.158 344 A CA 0.936 53.016 52.037 0.072 0.000 0.665 344 A CB -0.665 18.386 19.000 0.084 0.000 0.795 344 A HN 0.249 nan 8.150 nan 0.000 0.460 345 L N -0.946 120.330 121.223 0.089 0.000 2.341 345 L HA 0.164 4.503 4.340 -0.002 0.000 0.214 345 L C 0.182 177.093 176.870 0.069 0.000 1.115 345 L CA 0.100 54.993 54.840 0.089 0.000 0.820 345 L CB -0.173 41.957 42.059 0.118 0.000 0.944 345 L HN 0.237 nan 8.230 nan 0.000 0.452 346 I N 0.078 120.681 120.570 0.055 0.000 2.325 346 I HA 0.040 4.209 4.170 -0.002 0.000 0.291 346 I C 1.204 177.336 176.117 0.025 0.000 1.019 346 I CA 0.050 61.376 61.300 0.044 0.000 1.302 346 I CB 1.418 39.437 38.000 0.032 0.000 1.401 346 I HN 0.056 nan 8.210 nan 0.000 0.485 347 T N 0.293 114.873 114.554 0.042 0.000 2.959 347 T HA 0.270 4.618 4.350 -0.002 0.000 0.254 347 T C 0.215 174.772 174.700 -0.237 0.000 1.003 347 T CA 0.053 62.131 62.100 -0.037 0.000 0.950 347 T CB 0.036 68.948 68.868 0.073 0.000 1.090 347 T HN 0.552 nan 8.240 nan 0.000 0.503 348 H N -0.450 118.607 119.070 -0.023 0.000 3.038 348 H HA 0.685 5.239 4.556 -0.002 0.000 0.362 348 H C -1.661 173.644 175.328 -0.038 0.000 1.167 348 H CA -0.772 55.257 56.048 -0.033 0.000 1.197 348 H CB 2.131 31.867 29.762 -0.044 0.000 1.840 348 H HN 0.053 nan 8.280 nan 0.000 0.540 349 V N 4.238 124.188 119.914 0.060 0.000 2.447 349 V HA 0.370 4.489 4.120 -0.002 0.000 0.292 349 V C -0.508 175.583 176.094 -0.006 0.000 1.021 349 V CA -0.516 61.791 62.300 0.012 0.000 0.850 349 V CB 1.174 32.994 31.823 -0.004 0.000 1.005 349 V HN 0.508 nan 8.190 nan 0.000 0.426 350 L N 6.273 127.474 121.223 -0.037 0.000 2.313 350 L HA 0.680 5.019 4.340 -0.002 0.000 0.268 350 L C -2.355 174.453 176.870 -0.104 0.000 1.010 350 L CA -2.095 52.705 54.840 -0.067 0.000 0.814 350 L CB 2.873 44.877 42.059 -0.092 0.000 1.304 350 L HN 0.367 nan 8.230 nan 0.000 0.441 351 P HA 0.018 nan 4.420 nan 0.000 0.279 351 P C 0.549 177.737 177.300 -0.188 0.000 1.239 351 P CA -0.351 62.674 63.100 -0.125 0.000 0.789 351 P CB 0.826 32.478 31.700 -0.081 0.000 0.933 352 F N 3.899 123.584 119.950 -0.442 0.000 2.141 352 F HA -0.297 4.229 4.527 -0.002 0.000 0.300 352 F C 1.790 177.384 175.800 -0.344 0.000 1.079 352 F CA 2.067 59.738 58.000 -0.549 0.000 1.264 352 F CB -0.528 37.962 39.000 -0.851 0.000 1.011 352 F HN 0.282 nan 8.300 nan 0.000 0.487 353 E N 0.385 120.349 120.200 -0.394 0.000 2.219 353 E HA -0.232 4.116 4.350 -0.002 0.000 0.198 353 E C 1.414 177.773 176.600 -0.403 0.000 0.998 353 E CA 1.375 57.529 56.400 -0.409 0.000 0.818 353 E CB -0.745 28.856 29.700 -0.166 0.000 0.741 353 E HN 0.493 nan 8.360 nan 0.000 0.477 354 K N 0.718 120.914 120.400 -0.339 0.000 2.577 354 K HA 0.235 4.554 4.320 -0.002 0.000 0.210 354 K C 1.566 177.977 176.600 -0.315 0.000 1.048 354 K CA -0.270 55.852 56.287 -0.274 0.000 1.188 354 K CB -0.020 32.374 32.500 -0.177 0.000 0.910 354 K HN 0.075 nan 8.250 nan 0.000 0.483 355 I N 0.984 121.260 120.570 -0.491 0.000 2.194 355 I HA -0.405 3.763 4.170 -0.002 0.000 0.246 355 I C 1.421 177.354 176.117 -0.306 0.000 1.093 355 I CA 1.516 62.508 61.300 -0.513 0.000 1.355 355 I CB 0.101 37.543 38.000 -0.930 0.000 1.046 355 I HN 0.396 nan 8.210 nan 0.000 0.413 356 N N 0.599 119.143 118.700 -0.261 0.000 2.289 356 N HA -0.258 4.481 4.740 -0.002 0.000 0.184 356 N C 1.690 177.169 175.510 -0.052 0.000 1.016 356 N CA 1.450 54.441 53.050 -0.099 0.000 0.872 356 N CB -0.179 38.266 38.487 -0.069 0.000 0.973 356 N HN 0.595 nan 8.380 nan 0.000 0.433 357 E N 0.364 120.507 120.200 -0.095 0.000 2.107 357 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 357 E C 1.984 178.523 176.600 -0.101 0.000 0.982 357 E CA 0.871 57.217 56.400 -0.091 0.000 0.809 357 E CB -0.144 29.494 29.700 -0.103 0.000 0.756 357 E HN 0.289 nan 8.360 nan 0.000 0.459 358 G N -0.073 108.668 108.800 -0.100 0.000 2.422 358 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 358 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 358 G C 1.165 175.975 174.900 -0.151 0.000 1.146 358 G CA 0.430 45.448 45.100 -0.138 0.000 0.769 358 G HN 0.221 nan 8.290 nan 0.000 0.547 359 F N 1.302 121.100 119.950 -0.253 0.000 2.259 359 F HA 0.083 4.609 4.527 -0.002 0.000 0.298 359 F C 2.260 177.754 175.800 -0.509 0.000 1.088 359 F CA 1.022 58.830 58.000 -0.320 0.000 1.358 359 F CB -0.026 38.830 39.000 -0.240 0.000 1.040 359 F HN 0.065 nan 8.300 nan 0.000 0.505 360 D N -0.000 120.292 120.400 -0.180 0.000 2.144 360 D HA -0.120 4.518 4.640 -0.002 0.000 0.200 360 D C 2.422 178.654 176.300 -0.113 0.000 0.978 360 D CA 0.961 54.866 54.000 -0.158 0.000 0.833 360 D CB -0.473 40.281 40.800 -0.077 0.000 0.961 360 D HN 0.191 nan 8.370 nan 0.000 0.470 361 L N 0.048 121.173 121.223 -0.164 0.000 2.079 361 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 361 L C 2.255 179.042 176.870 -0.137 0.000 1.081 361 L CA 0.512 55.234 54.840 -0.197 0.000 0.752 361 L CB -0.286 41.539 42.059 -0.390 0.000 0.896 361 L HN 0.101 nan 8.230 nan 0.000 0.433 362 L N -0.579 120.556 121.223 -0.146 0.000 1.976 362 L HA -0.260 4.079 4.340 -0.002 0.000 0.209 362 L C 2.462 179.376 176.870 0.073 0.000 1.071 362 L CA 1.918 56.715 54.840 -0.072 0.000 0.746 362 L CB -0.775 41.206 42.059 -0.130 0.000 0.890 362 L HN 0.255 nan 8.230 nan 0.000 0.432 363 H N -1.466 117.572 119.070 -0.054 0.000 2.518 363 H HA -0.087 4.468 4.556 -0.002 0.000 0.292 363 H C 1.952 177.270 175.328 -0.017 0.000 1.068 363 H CA 0.881 56.919 56.048 -0.017 0.000 1.275 363 H CB 0.064 29.836 29.762 0.015 0.000 1.375 363 H HN 0.566 nan 8.280 nan 0.000 0.563 364 S N -1.375 114.375 115.700 0.084 0.000 2.502 364 S HA 0.213 4.681 4.470 -0.002 0.000 0.215 364 S C 1.707 176.316 174.600 0.015 0.000 1.009 364 S CA 0.294 58.517 58.200 0.038 0.000 0.908 364 S CB 0.986 64.197 63.200 0.018 0.000 0.801 364 S HN 0.545 nan 8.310 nan 0.000 0.505 365 G N 1.723 110.527 108.800 0.008 0.000 2.130 365 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 365 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 365 G C 0.464 175.363 174.900 -0.002 0.000 0.999 365 G CA 0.314 45.413 45.100 -0.002 0.000 0.686 365 G HN 0.547 nan 8.290 nan 0.000 0.515 366 K N 0.071 120.472 120.400 0.002 0.000 2.361 366 K HA 0.259 4.578 4.320 -0.002 0.000 0.194 366 K C 1.099 177.768 176.600 0.114 0.000 1.032 366 K CA 0.888 57.202 56.287 0.045 0.000 1.048 366 K CB 0.470 33.002 32.500 0.054 0.000 0.842 366 K HN 0.540 nan 8.250 nan 0.000 0.526 367 S N 0.003 115.730 115.700 0.045 0.000 2.532 367 S HA 0.417 4.885 4.470 -0.002 0.000 0.301 367 S C 0.519 175.151 174.600 0.053 0.000 1.083 367 S CA -0.944 57.310 58.200 0.091 0.000 1.025 367 S CB 1.508 64.662 63.200 -0.076 0.000 1.056 367 S HN -0.199 nan 8.310 nan 0.000 0.494 368 I N 0.497 121.113 120.570 0.077 0.000 4.229 368 I HA 0.338 4.507 4.170 -0.002 0.000 0.228 368 I C 0.984 177.126 176.117 0.042 0.000 0.998 368 I CA 0.459 61.791 61.300 0.053 0.000 1.530 368 I CB -0.760 37.278 38.000 0.063 0.000 1.406 368 I HN 0.534 nan 8.210 nan 0.000 0.449 369 R N 1.044 121.578 120.500 0.056 0.000 2.460 369 R HA 0.470 4.809 4.340 -0.002 0.000 0.303 369 R C -0.939 175.391 176.300 0.050 0.000 0.968 369 R CA -0.245 55.877 56.100 0.035 0.000 0.889 369 R CB 1.296 31.622 30.300 0.044 0.000 1.123 369 R HN 0.255 nan 8.270 nan 0.000 0.455 370 T N 2.305 116.859 114.554 0.001 0.000 2.758 370 T HA 0.338 4.686 4.350 -0.002 0.000 0.285 370 T C -0.170 174.522 174.700 -0.014 0.000 0.981 370 T CA -0.423 61.677 62.100 -0.001 0.000 0.965 370 T CB 1.499 70.308 68.868 -0.098 0.000 0.927 370 T HN 0.107 nan 8.240 nan 0.000 0.448 371 V N 5.483 125.400 119.914 0.005 0.000 2.427 371 V HA 0.452 4.570 4.120 -0.002 0.000 0.286 371 V C -0.108 175.964 176.094 -0.038 0.000 1.034 371 V CA -0.782 61.517 62.300 -0.001 0.000 0.893 371 V CB 1.330 33.160 31.823 0.011 0.000 0.982 371 V HN 0.715 nan 8.190 nan 0.000 0.452 372 L N 4.203 125.391 121.223 -0.059 0.000 2.296 372 L HA 0.538 4.877 4.340 -0.002 0.000 0.286 372 L C 0.259 177.008 176.870 -0.201 0.000 1.023 372 L CA 0.001 54.748 54.840 -0.155 0.000 0.812 372 L CB 1.827 43.765 42.059 -0.201 0.000 1.223 372 L HN 0.644 nan 8.230 nan 0.000 0.421 373 T N 2.055 116.475 114.554 -0.223 0.000 2.945 373 T HA 0.679 5.028 4.350 -0.002 0.000 0.286 373 T C -0.474 174.018 174.700 -0.348 0.000 1.025 373 T CA -0.210 61.789 62.100 -0.167 0.000 1.039 373 T CB 0.745 69.586 68.868 -0.045 0.000 1.068 373 T HN 0.190 nan 8.240 nan 0.000 0.497 374 F N 0.000 119.938 119.950 -0.019 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 374 F CB 0.000 38.910 39.000 -0.151 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574