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 1pjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDHLPIFCQL RDRDCLIVGG GDVAERKARL LLEAGARLTV NALTFIPQFT DATA SEQUENCE VWANEGMLTL VEGPFDETLL DSCWLAIAAT DDDTVNQRVS DAAESRRIFC DATA SEQUENCE NVVDAPKAAS FIMPSIIDRS PLMVAVSAGG TSPVLARLLR EKLESLLPQH DATA SEQUENCE LGQVARYAGQ LRARVKKQFA TMGERRRFWE KFFVNDRLAQ SLANADEKAV DATA SEQUENCE NATTERLFSE PLDHRGEVVL VGAGPGDAGL LTLKGLQQIQ QADIVVYDRL DATA SEQUENCE VSDDIMNLVR RDADRVFVGK RXXXHCVPQE EINQILLREA QKGKRVVRLK DATA SEQUENCE GGDPFIFGRG GEELETLCHA GIPFSVVPGI TAASGCSAYS GIPLTHRDYA DATA SEQUENCE QSVRLVTXXX XXXGELDWEN LAAEKQTLVF YMGLNQAATI QEKLIAFGMQ DATA SEQUENCE ADMPVALVEN GTSVKQRVVH GVLTQLGELA QQVESPALII VGRVVALRDK DATA SEQUENCE LNWFSNH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 D N -0.297 120.102 120.400 -0.001 0.000 2.328 2 D HA 0.140 4.780 4.640 0.000 0.000 0.226 2 D C -0.390 175.768 176.300 -0.238 0.000 1.066 2 D CA 0.794 54.735 54.000 -0.098 0.000 0.861 2 D CB 0.204 40.938 40.800 -0.111 0.000 0.912 2 D HN 0.638 nan 8.370 nan 0.000 0.521 3 H N -0.409 118.682 119.070 0.036 0.000 3.038 3 H HA 0.347 4.903 4.556 0.000 0.000 0.362 3 H C -1.461 173.882 175.328 0.026 0.000 1.167 3 H CA -0.869 55.201 56.048 0.037 0.000 1.197 3 H CB 1.921 31.704 29.762 0.035 0.000 1.840 3 H HN -0.005 nan 8.280 nan 0.000 0.540 4 L N 5.993 127.312 121.223 0.161 0.000 2.276 4 L HA 0.466 4.806 4.340 0.000 0.000 0.286 4 L C -2.207 174.692 176.870 0.049 0.000 1.024 4 L CA -1.209 53.681 54.840 0.083 0.000 0.826 4 L CB 1.013 43.107 42.059 0.058 0.000 1.211 4 L HN 0.366 nan 8.230 nan 0.000 0.422 5 P HA 0.425 nan 4.420 nan 0.000 0.285 5 P C -1.118 176.238 177.300 0.093 0.000 1.259 5 P CA -0.285 62.849 63.100 0.055 0.000 0.794 5 P CB 1.354 33.114 31.700 0.100 0.000 0.940 6 I N -1.534 119.081 120.570 0.076 0.000 2.802 6 I HA 0.526 4.696 4.170 0.000 0.000 0.298 6 I C -1.293 174.972 176.117 0.246 0.000 1.176 6 I CA -1.399 59.987 61.300 0.144 0.000 1.025 6 I CB 2.211 40.206 38.000 -0.008 0.000 1.243 6 I HN 0.066 nan 8.210 nan 0.000 0.424 7 F N 4.016 123.906 119.950 -0.100 0.000 2.361 7 F HA 0.477 5.004 4.527 0.000 0.000 0.364 7 F C 0.108 175.846 175.800 -0.104 0.000 1.120 7 F CA -0.850 57.091 58.000 -0.099 0.000 1.102 7 F CB 1.273 40.227 39.000 -0.077 0.000 1.183 7 F HN 0.490 nan 8.300 nan 0.000 0.476 8 C N 2.543 121.833 119.300 -0.017 0.000 2.452 8 C HA 0.265 4.725 4.460 0.000 0.000 0.379 8 C C 0.433 175.371 174.990 -0.087 0.000 1.275 8 C CA -0.710 58.266 59.018 -0.069 0.000 2.056 8 C CB 0.692 28.354 27.740 -0.130 0.000 2.506 8 C HN 0.586 nan 8.230 nan 0.000 0.560 9 Q N 2.279 122.010 119.800 -0.115 0.000 2.441 9 Q HA 0.367 4.707 4.340 0.000 0.000 0.234 9 Q C 0.059 175.920 176.000 -0.232 0.000 1.078 9 Q CA 0.208 55.928 55.803 -0.137 0.000 0.907 9 Q CB 0.088 28.753 28.738 -0.122 0.000 1.269 9 Q HN 0.754 nan 8.270 nan 0.000 0.502 10 L N 1.933 123.035 121.223 -0.201 0.000 2.591 10 L HA 0.259 4.599 4.340 0.000 0.000 0.228 10 L C 0.721 177.461 176.870 -0.217 0.000 1.133 10 L CA -0.367 54.328 54.840 -0.241 0.000 0.880 10 L CB -0.110 41.854 42.059 -0.159 0.000 1.033 10 L HN 0.378 nan 8.230 nan 0.000 0.450 11 R N 1.656 122.051 120.500 -0.175 0.000 2.504 11 R HA -0.105 4.235 4.340 0.000 0.000 0.291 11 R C 0.285 176.500 176.300 -0.141 0.000 0.974 11 R CA 0.561 56.583 56.100 -0.130 0.000 1.077 11 R CB -0.414 29.826 30.300 -0.100 0.000 0.926 11 R HN 0.179 nan 8.270 nan 0.000 0.407 12 D N 2.363 122.706 120.400 -0.094 0.000 2.737 12 D HA -0.254 4.386 4.640 0.000 0.000 0.233 12 D C -0.700 175.552 176.300 -0.080 0.000 1.155 12 D CA 1.139 55.101 54.000 -0.064 0.000 0.667 12 D CB -0.467 40.307 40.800 -0.044 0.000 1.060 12 D HN 0.540 nan 8.370 nan 0.000 0.427 13 R N 0.563 120.983 120.500 -0.134 0.000 2.599 13 R HA 0.243 4.584 4.340 0.000 0.000 0.295 13 R C -0.325 175.983 176.300 0.014 0.000 0.963 13 R CA -0.822 55.169 56.100 -0.182 0.000 0.883 13 R CB 1.644 31.531 30.300 -0.688 0.000 1.171 13 R HN -0.102 nan 8.270 nan 0.000 0.450 14 D N 1.849 122.385 120.400 0.227 0.000 2.389 14 D HA 0.156 4.796 4.640 0.000 0.000 0.247 14 D C -0.239 176.207 176.300 0.243 0.000 1.128 14 D CA 0.285 54.413 54.000 0.214 0.000 0.884 14 D CB 1.105 42.031 40.800 0.210 0.000 1.194 14 D HN 0.355 nan 8.370 nan 0.000 0.441 15 C N 1.810 121.203 119.300 0.156 0.000 2.797 15 C HA 0.588 5.048 4.460 0.000 0.000 0.306 15 C C -0.643 174.426 174.990 0.132 0.000 1.207 15 C CA -0.819 58.292 59.018 0.154 0.000 1.507 15 C CB 1.635 29.442 27.740 0.112 0.000 2.028 15 C HN 0.557 nan 8.230 nan 0.000 0.475 16 L N 2.963 124.271 121.223 0.141 0.000 2.386 16 L HA 0.820 5.160 4.340 0.000 0.000 0.271 16 L C -1.137 175.803 176.870 0.116 0.000 0.993 16 L CA -0.333 54.585 54.840 0.130 0.000 0.819 16 L CB 1.114 43.260 42.059 0.143 0.000 1.294 16 L HN 0.669 nan 8.230 nan 0.000 0.414 17 I N 5.172 125.803 120.570 0.101 0.000 2.466 17 I HA 0.464 4.634 4.170 0.000 0.000 0.289 17 I C -0.940 175.196 176.117 0.030 0.000 1.026 17 I CA -0.958 60.385 61.300 0.071 0.000 1.078 17 I CB 2.099 40.159 38.000 0.099 0.000 1.249 17 I HN 0.269 nan 8.210 nan 0.000 0.429 18 V N 4.760 124.663 119.914 -0.019 0.000 2.398 18 V HA 0.890 5.010 4.120 0.000 0.000 0.286 18 V C 0.362 176.386 176.094 -0.117 0.000 1.026 18 V CA -0.380 61.880 62.300 -0.067 0.000 0.868 18 V CB 1.070 32.807 31.823 -0.144 0.000 0.982 18 V HN 1.064 nan 8.190 nan 0.000 0.443 19 G N 3.299 111.989 108.800 -0.183 0.000 3.014 19 G HA2 0.306 4.266 3.960 0.000 0.000 0.683 19 G HA3 0.306 4.266 3.960 0.000 0.000 0.683 19 G C 0.043 174.740 174.900 -0.339 0.000 1.271 19 G CA -0.393 44.578 45.100 -0.215 0.000 0.843 19 G HN 1.254 nan 8.290 nan 0.000 0.612 20 G N 0.269 108.803 108.800 -0.444 0.000 3.899 20 G HA2 0.677 4.637 3.960 0.000 0.000 0.293 20 G HA3 0.677 4.637 3.960 0.000 0.000 0.293 20 G C 0.829 175.706 174.900 -0.038 0.000 1.054 20 G CA 1.004 45.746 45.100 -0.598 0.000 0.846 20 G HN 1.324 nan 8.290 nan 0.000 0.525 21 G N -0.082 108.750 108.800 0.055 0.000 2.574 21 G HA2 0.337 4.297 3.960 0.000 0.000 0.248 21 G HA3 0.337 4.297 3.960 0.000 0.000 0.248 21 G C 0.449 175.485 174.900 0.226 0.000 1.422 21 G CA -0.093 45.086 45.100 0.132 0.000 1.051 21 G HN -0.022 nan 8.290 nan 0.000 0.560 22 D N -1.103 119.375 120.400 0.130 0.000 2.097 22 D HA -0.110 4.530 4.640 0.000 0.000 0.197 22 D C 2.784 179.151 176.300 0.111 0.000 0.984 22 D CA 0.786 54.849 54.000 0.105 0.000 0.826 22 D CB -0.341 40.492 40.800 0.055 0.000 0.973 22 D HN 0.050 nan 8.370 nan 0.000 0.460 23 V N 1.685 121.652 119.914 0.088 0.000 2.233 23 V HA -0.289 3.831 4.120 0.000 0.000 0.247 23 V C 2.597 178.763 176.094 0.120 0.000 1.050 23 V CA 2.078 64.422 62.300 0.074 0.000 1.010 23 V CB -1.006 30.840 31.823 0.038 0.000 0.637 23 V HN 0.195 nan 8.190 nan 0.000 0.444 24 A N -0.515 122.402 122.820 0.162 0.000 1.948 24 A HA -0.291 4.029 4.320 0.000 0.000 0.220 24 A C 2.332 180.171 177.584 0.426 0.000 1.177 24 A CA 2.033 54.218 52.037 0.247 0.000 0.636 24 A CB -0.554 18.570 19.000 0.207 0.000 0.815 24 A HN 0.568 nan 8.150 nan 0.000 0.449 25 E N 0.364 120.827 120.200 0.438 0.000 2.110 25 E HA -0.192 4.158 4.350 0.000 0.000 0.193 25 E C 2.192 178.901 176.600 0.182 0.000 0.988 25 E CA 1.131 57.669 56.400 0.230 0.000 0.804 25 E CB -0.240 29.458 29.700 -0.004 0.000 0.745 25 E HN 0.678 nan 8.360 nan 0.000 0.458 26 R N 0.144 120.726 120.500 0.137 0.000 2.075 26 R HA -0.090 4.250 4.340 0.000 0.000 0.232 26 R C 2.404 178.755 176.300 0.084 0.000 1.126 26 R CA 1.218 57.375 56.100 0.094 0.000 0.963 26 R CB -0.118 30.219 30.300 0.062 0.000 0.858 26 R HN -0.072 nan 8.270 nan 0.000 0.435 27 K N 0.898 121.357 120.400 0.098 0.000 2.025 27 K HA -0.011 4.309 4.320 0.000 0.000 0.207 27 K C 1.984 178.622 176.600 0.065 0.000 1.049 27 K CA 1.535 57.869 56.287 0.077 0.000 0.933 27 K CB -0.559 31.991 32.500 0.084 0.000 0.714 27 K HN 0.144 nan 8.250 nan 0.000 0.438 28 A N 0.725 123.612 122.820 0.111 0.000 1.940 28 A HA -0.233 4.088 4.320 0.000 0.000 0.219 28 A C 2.180 179.652 177.584 -0.187 0.000 1.176 28 A CA 1.964 54.011 52.037 0.017 0.000 0.631 28 A CB -0.518 18.596 19.000 0.189 0.000 0.814 28 A HN 0.297 nan 8.150 nan 0.000 0.446 29 R N -0.637 119.810 120.500 -0.088 0.000 2.120 29 R HA -0.044 4.296 4.340 0.000 0.000 0.234 29 R C 1.899 178.152 176.300 -0.078 0.000 1.123 29 R CA 1.316 57.367 56.100 -0.081 0.000 0.975 29 R CB -0.310 30.063 30.300 0.122 0.000 0.866 29 R HN 0.559 nan 8.270 nan 0.000 0.446 30 L N -0.028 121.169 121.223 -0.043 0.000 2.072 30 L HA -0.149 4.191 4.340 0.000 0.000 0.205 30 L C 2.042 178.873 176.870 -0.066 0.000 1.079 30 L CA 0.592 55.407 54.840 -0.042 0.000 0.752 30 L CB -0.221 41.827 42.059 -0.018 0.000 0.906 30 L HN 0.191 nan 8.230 nan 0.000 0.436 31 L N -0.611 120.571 121.223 -0.068 0.000 2.093 31 L HA -0.200 4.140 4.340 0.000 0.000 0.208 31 L C 2.311 179.111 176.870 -0.116 0.000 1.085 31 L CA 1.616 56.412 54.840 -0.072 0.000 0.755 31 L CB -0.589 41.447 42.059 -0.038 0.000 0.904 31 L HN 0.146 nan 8.230 nan 0.000 0.435 32 L N -0.986 120.124 121.223 -0.189 0.000 2.046 32 L HA -0.212 4.128 4.340 0.000 0.000 0.208 32 L C 2.268 179.050 176.870 -0.146 0.000 1.077 32 L CA 1.228 55.932 54.840 -0.227 0.000 0.747 32 L CB -0.555 41.247 42.059 -0.429 0.000 0.896 32 L HN 0.328 nan 8.230 nan 0.000 0.432 33 E N -0.102 120.027 120.200 -0.119 0.000 2.463 33 E HA -0.150 4.200 4.350 0.000 0.000 0.201 33 E C 1.670 178.233 176.600 -0.062 0.000 1.045 33 E CA 0.725 57.083 56.400 -0.070 0.000 0.872 33 E CB 0.025 29.697 29.700 -0.046 0.000 0.797 33 E HN 0.473 nan 8.360 nan 0.000 0.538 34 A N -0.016 122.759 122.820 -0.075 0.000 2.390 34 A HA 0.374 4.694 4.320 0.000 0.000 0.232 34 A C 1.364 178.903 177.584 -0.076 0.000 1.233 34 A CA 0.454 52.448 52.037 -0.072 0.000 0.907 34 A CB 0.293 19.244 19.000 -0.082 0.000 0.967 34 A HN 0.214 nan 8.150 nan 0.000 0.512 35 G N -0.698 108.054 108.800 -0.080 0.000 2.291 35 G HA2 0.177 4.137 3.960 0.000 0.000 0.271 35 G HA3 0.177 4.137 3.960 0.000 0.000 0.271 35 G C 0.249 175.100 174.900 -0.082 0.000 1.099 35 G CA 0.372 45.426 45.100 -0.076 0.000 0.919 35 G HN 1.485 nan 8.290 nan 0.000 0.496 36 A N -0.461 122.308 122.820 -0.085 0.000 2.282 36 A HA 0.883 5.203 4.320 0.000 0.000 0.319 36 A C 0.661 178.215 177.584 -0.051 0.000 1.121 36 A CA -0.238 51.755 52.037 -0.072 0.000 0.836 36 A CB 0.686 19.651 19.000 -0.057 0.000 1.146 36 A HN 1.018 nan 8.150 nan 0.000 0.494 37 R N 1.658 122.143 120.500 -0.024 0.000 2.419 37 R HA 0.373 4.713 4.340 0.000 0.000 0.305 37 R C -1.048 175.265 176.300 0.022 0.000 1.242 37 R CA -0.016 56.085 56.100 0.001 0.000 1.105 37 R CB -0.355 29.959 30.300 0.023 0.000 1.116 37 R HN 0.660 nan 8.270 nan 0.000 0.523 38 L N 3.831 125.057 121.223 0.005 0.000 2.292 38 L HA 0.404 4.744 4.340 0.000 0.000 0.284 38 L C -0.712 176.196 176.870 0.062 0.000 1.065 38 L CA -0.136 54.721 54.840 0.029 0.000 0.806 38 L CB 1.743 43.796 42.059 -0.011 0.000 1.175 38 L HN 0.664 nan 8.230 nan 0.000 0.431 39 T N 3.796 118.402 114.554 0.087 0.000 2.824 39 T HA 0.496 4.846 4.350 0.000 0.000 0.282 39 T C -0.605 174.171 174.700 0.127 0.000 0.993 39 T CA -0.350 61.812 62.100 0.102 0.000 0.967 39 T CB 1.946 70.871 68.868 0.094 0.000 0.960 39 T HN 0.279 nan 8.240 nan 0.000 0.441 40 V N 4.001 124.009 119.914 0.157 0.000 2.444 40 V HA 0.446 4.566 4.120 0.000 0.000 0.294 40 V C -0.018 176.201 176.094 0.207 0.000 1.022 40 V CA -1.036 61.361 62.300 0.161 0.000 0.850 40 V CB 1.555 33.477 31.823 0.165 0.000 0.992 40 V HN 0.878 nan 8.190 nan 0.000 0.426 41 N N 3.176 121.942 118.700 0.110 0.000 2.437 41 N HA 0.732 5.473 4.740 0.000 0.000 0.259 41 N C -0.547 174.910 175.510 -0.087 0.000 0.983 41 N CA -0.087 53.026 53.050 0.105 0.000 0.937 41 N CB 1.177 39.760 38.487 0.161 0.000 1.122 41 N HN 0.910 nan 8.380 nan 0.000 0.499 42 A N 2.918 125.597 122.820 -0.236 0.000 2.609 42 A HA 0.371 4.691 4.320 0.000 0.000 0.291 42 A C -0.210 177.158 177.584 -0.361 0.000 1.096 42 A CA -0.555 51.161 52.037 -0.535 0.000 0.684 42 A CB 1.148 19.406 19.000 -1.237 0.000 1.282 42 A HN 0.554 nan 8.150 nan 0.000 0.412 43 L N 0.654 121.715 121.223 -0.269 0.000 2.162 43 L HA 0.179 4.519 4.340 0.000 0.000 0.205 43 L C 1.400 178.200 176.870 -0.116 0.000 1.086 43 L CA 2.739 57.507 54.840 -0.120 0.000 0.778 43 L CB -0.268 41.742 42.059 -0.081 0.000 0.928 43 L HN 1.046 nan 8.230 nan 0.000 0.446 44 T N -3.453 110.952 114.554 -0.249 0.000 2.900 44 T HA 0.528 4.878 4.350 0.000 0.000 0.303 44 T C -0.809 173.694 174.700 -0.327 0.000 1.142 44 T CA -0.631 61.396 62.100 -0.123 0.000 1.007 44 T CB 1.351 70.202 68.868 -0.029 0.000 1.156 44 T HN -0.163 nan 8.240 nan 0.000 0.490 45 F N 1.586 121.542 119.950 0.009 0.000 2.561 45 F HA 0.692 5.219 4.527 0.000 0.000 0.321 45 F C 0.424 176.310 175.800 0.143 0.000 1.065 45 F CA -1.405 56.626 58.000 0.052 0.000 0.934 45 F CB 1.834 40.871 39.000 0.061 0.000 1.215 45 F HN 0.768 nan 8.300 nan 0.000 0.471 46 I N -0.240 120.603 120.570 0.454 0.000 2.664 46 I HA 0.515 4.685 4.170 0.000 0.000 0.308 46 I C -2.155 174.106 176.117 0.239 0.000 0.984 46 I CA -2.154 59.309 61.300 0.272 0.000 1.213 46 I CB 1.162 39.283 38.000 0.202 0.000 1.379 46 I HN 0.326 nan 8.210 nan 0.000 0.501 47 P HA -0.350 nan 4.420 nan 0.000 0.218 47 P C 1.406 178.643 177.300 -0.105 0.000 1.132 47 P CA 2.020 65.117 63.100 -0.005 0.000 0.968 47 P CB -0.051 31.618 31.700 -0.052 0.000 0.783 48 Q N -0.913 118.723 119.800 -0.273 0.000 2.045 48 Q HA -0.254 4.086 4.340 0.000 0.000 0.215 48 Q C 1.964 177.565 176.000 -0.665 0.000 1.026 48 Q CA 2.209 57.612 55.803 -0.666 0.000 0.885 48 Q CB -1.535 26.644 28.738 -0.930 0.000 0.984 48 Q HN 0.255 nan 8.270 nan 0.000 0.414 49 F N -0.134 119.746 119.950 -0.116 0.000 2.087 49 F HA -0.318 4.209 4.527 0.000 0.000 0.299 49 F C 2.415 178.251 175.800 0.060 0.000 1.100 49 F CA 1.798 59.914 58.000 0.193 0.000 1.226 49 F CB -0.918 38.307 39.000 0.374 0.000 0.983 49 F HN 0.188 nan 8.300 nan 0.000 0.479 50 T N -0.588 114.043 114.554 0.128 0.000 2.746 50 T HA -0.169 4.181 4.350 0.000 0.000 0.267 50 T C 2.147 176.842 174.700 -0.008 0.000 1.039 50 T CA 1.310 63.424 62.100 0.024 0.000 1.142 50 T CB -0.864 68.006 68.868 0.002 0.000 0.866 50 T HN 0.063 nan 8.240 nan 0.000 0.444 51 V N 0.354 120.200 119.914 -0.113 0.000 2.252 51 V HA -0.214 3.906 4.120 0.000 0.000 0.249 51 V C 2.432 178.504 176.094 -0.037 0.000 1.056 51 V CA 1.673 63.879 62.300 -0.156 0.000 1.022 51 V CB -0.688 30.925 31.823 -0.350 0.000 0.641 51 V HN 0.583 nan 8.190 nan 0.000 0.445 52 W N -0.186 121.114 121.300 0.000 0.000 2.358 52 W HA -0.137 4.523 4.660 0.000 0.000 0.303 52 W C 2.725 179.256 176.519 0.020 0.000 1.208 52 W CA 1.605 58.957 57.345 0.012 0.000 1.274 52 W CB -1.372 28.105 29.460 0.028 0.000 1.138 52 W HN 0.351 nan 8.180 nan 0.000 0.515 53 A N 1.494 124.463 122.820 0.248 0.000 1.940 53 A HA -0.251 4.069 4.320 0.000 0.000 0.219 53 A C 1.535 179.163 177.584 0.074 0.000 1.176 53 A CA 2.137 54.248 52.037 0.123 0.000 0.631 53 A CB -1.159 17.864 19.000 0.038 0.000 0.814 53 A HN 0.463 nan 8.150 nan 0.000 0.446 54 N N -0.981 117.755 118.700 0.060 0.000 2.268 54 N HA 0.080 4.820 4.740 0.000 0.000 0.204 54 N C 0.480 176.020 175.510 0.050 0.000 1.124 54 N CA 0.523 53.595 53.050 0.037 0.000 0.838 54 N CB 0.165 38.660 38.487 0.014 0.000 0.994 54 N HN 0.579 nan 8.380 nan 0.000 0.489 55 E N -0.359 119.892 120.200 0.086 0.000 2.603 55 E HA 0.176 4.526 4.350 0.000 0.000 0.211 55 E C 0.326 176.981 176.600 0.092 0.000 0.995 55 E CA -0.245 56.211 56.400 0.092 0.000 0.990 55 E CB 0.300 30.081 29.700 0.134 0.000 1.036 55 E HN 0.426 nan 8.360 nan 0.000 0.475 56 G N 2.161 111.009 108.800 0.081 0.000 2.321 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.287 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.287 56 G C 0.743 175.679 174.900 0.059 0.000 1.018 56 G CA 0.785 45.922 45.100 0.062 0.000 0.855 56 G HN 0.282 nan 8.290 nan 0.000 0.507 57 M N -1.476 118.174 119.600 0.084 0.000 2.428 57 M HA 0.392 4.872 4.480 0.000 0.000 0.239 57 M C 0.554 176.848 176.300 -0.009 0.000 1.121 57 M CA 0.589 55.904 55.300 0.025 0.000 1.019 57 M CB 0.167 32.770 32.600 0.005 0.000 1.485 57 M HN 0.525 nan 8.290 nan 0.000 0.484 58 L N -4.408 116.846 121.223 0.051 0.000 2.999 58 L HA 0.633 4.973 4.340 0.000 0.000 0.274 58 L C -1.037 175.878 176.870 0.075 0.000 1.044 58 L CA -0.768 54.105 54.840 0.055 0.000 0.943 58 L CB 1.050 43.151 42.059 0.070 0.000 1.522 58 L HN -0.304 nan 8.230 nan 0.000 0.400 59 T N 1.549 116.147 114.554 0.074 0.000 2.829 59 T HA 0.818 5.168 4.350 0.000 0.000 0.280 59 T C -0.550 174.187 174.700 0.061 0.000 0.999 59 T CA -0.347 61.787 62.100 0.056 0.000 0.983 59 T CB 1.273 70.171 68.868 0.051 0.000 0.968 59 T HN 0.588 nan 8.240 nan 0.000 0.446 60 L N 2.613 123.833 121.223 -0.005 0.000 2.346 60 L HA 0.710 5.050 4.340 0.000 0.000 0.276 60 L C -0.784 176.084 176.870 -0.003 0.000 1.006 60 L CA -1.172 53.625 54.840 -0.073 0.000 0.817 60 L CB 1.960 43.740 42.059 -0.465 0.000 1.272 60 L HN 0.346 nan 8.230 nan 0.000 0.421 61 V N 2.385 122.394 119.914 0.158 0.000 2.325 61 V HA 0.226 4.346 4.120 0.000 0.000 0.280 61 V C -0.027 176.240 176.094 0.288 0.000 1.016 61 V CA -0.584 61.811 62.300 0.158 0.000 0.818 61 V CB 1.477 33.374 31.823 0.124 0.000 1.019 61 V HN 0.736 nan 8.190 nan 0.000 0.434 62 E N 3.377 123.727 120.200 0.250 0.000 2.313 62 E HA 0.622 4.972 4.350 0.000 0.000 0.276 62 E C 0.335 177.029 176.600 0.156 0.000 1.031 62 E CA 0.605 57.201 56.400 0.326 0.000 0.857 62 E CB 1.367 31.226 29.700 0.266 0.000 1.040 62 E HN 0.974 nan 8.360 nan 0.000 0.408 63 G N 3.636 112.502 108.800 0.111 0.000 2.347 63 G HA2 -0.067 3.893 3.960 0.000 0.000 0.477 63 G HA3 -0.067 3.893 3.960 0.000 0.000 0.477 63 G C -2.890 172.039 174.900 0.048 0.000 1.349 63 G CA -0.737 44.400 45.100 0.063 0.000 1.000 63 G HN 0.498 nan 8.290 nan 0.000 0.605 64 P HA 0.294 nan 4.420 nan 0.000 0.272 64 P C 0.031 177.392 177.300 0.103 0.000 1.248 64 P CA -0.272 62.865 63.100 0.061 0.000 0.799 64 P CB 0.412 32.139 31.700 0.044 0.000 0.997 65 F N 0.860 120.799 119.950 -0.018 0.000 2.529 65 F HA 0.118 4.645 4.527 0.000 0.000 0.365 65 F C 0.345 176.142 175.800 -0.004 0.000 1.102 65 F CA -0.035 57.957 58.000 -0.014 0.000 1.271 65 F CB 0.311 39.300 39.000 -0.018 0.000 1.120 65 F HN 0.123 nan 8.300 nan 0.000 0.579 66 D N 5.537 125.481 120.400 -0.761 0.000 2.454 66 D HA 0.067 4.707 4.640 0.000 0.000 0.247 66 D C 0.775 176.482 176.300 -0.987 0.000 1.129 66 D CA -0.355 53.215 54.000 -0.717 0.000 0.877 66 D CB 1.028 41.661 40.800 -0.279 0.000 1.082 66 D HN 0.791 nan 8.370 nan 0.000 0.537 67 E N 1.978 121.549 120.200 -1.049 0.000 2.187 67 E HA -0.275 4.075 4.350 0.000 0.000 0.199 67 E C 1.090 177.561 176.600 -0.216 0.000 1.004 67 E CA 1.813 57.885 56.400 -0.546 0.000 0.813 67 E CB 0.126 29.674 29.700 -0.253 0.000 0.736 67 E HN 0.538 nan 8.360 nan 0.000 0.468 68 T N -0.938 113.499 114.554 -0.195 0.000 3.007 68 T HA -0.054 4.296 4.350 0.000 0.000 0.270 68 T C 1.929 176.594 174.700 -0.058 0.000 1.107 68 T CA 0.622 62.664 62.100 -0.096 0.000 1.118 68 T CB -0.310 68.509 68.868 -0.082 0.000 0.889 68 T HN 0.205 nan 8.240 nan 0.000 0.506 69 L N -0.100 121.080 121.223 -0.071 0.000 2.549 69 L HA 0.161 4.501 4.340 0.000 0.000 0.230 69 L C 2.199 179.101 176.870 0.053 0.000 1.162 69 L CA 0.666 55.508 54.840 0.003 0.000 0.834 69 L CB -0.334 41.740 42.059 0.025 0.000 0.947 69 L HN 0.351 nan 8.230 nan 0.000 0.452 70 L N -1.323 119.932 121.223 0.053 0.000 2.416 70 L HA -0.029 4.311 4.340 0.000 0.000 0.216 70 L C 1.663 178.551 176.870 0.030 0.000 1.098 70 L CA 0.004 54.888 54.840 0.074 0.000 0.840 70 L CB -0.244 41.877 42.059 0.103 0.000 0.981 70 L HN 0.169 nan 8.230 nan 0.000 0.462 71 D N 0.318 120.721 120.400 0.005 0.000 2.280 71 D HA -0.181 4.459 4.640 0.000 0.000 0.206 71 D C 1.740 178.022 176.300 -0.030 0.000 0.988 71 D CA 1.712 55.701 54.000 -0.018 0.000 0.886 71 D CB 0.002 40.789 40.800 -0.021 0.000 0.914 71 D HN 0.392 nan 8.370 nan 0.000 0.473 72 S N -1.529 114.168 115.700 -0.005 0.000 2.749 72 S HA 0.222 4.693 4.470 0.000 0.000 0.246 72 S C 0.419 175.032 174.600 0.022 0.000 1.023 72 S CA -0.759 57.439 58.200 -0.004 0.000 1.012 72 S CB -0.235 62.986 63.200 0.036 0.000 0.942 72 S HN 0.052 nan 8.310 nan 0.000 0.531 73 C N 0.957 120.268 119.300 0.018 0.000 2.351 73 C HA 0.546 5.006 4.460 0.000 0.000 0.359 73 C C 0.866 175.871 174.990 0.026 0.000 1.193 73 C CA -0.507 58.573 59.018 0.103 0.000 2.270 73 C CB -0.044 27.776 27.740 0.133 0.000 2.369 73 C HN 0.779 nan 8.230 nan 0.000 0.553 74 W N 0.440 121.772 121.300 0.053 0.000 2.842 74 W HA 0.501 5.161 4.660 0.000 0.000 0.267 74 W C 0.121 176.692 176.519 0.087 0.000 1.219 74 W CA -0.051 57.329 57.345 0.058 0.000 1.458 74 W CB 0.027 29.511 29.460 0.039 0.000 1.006 74 W HN 0.321 nan 8.180 nan 0.000 0.603 75 L N 0.143 121.559 121.223 0.323 0.000 2.455 75 L HA 0.743 5.083 4.340 0.000 0.000 0.264 75 L C -0.539 176.486 176.870 0.259 0.000 0.968 75 L CA -1.065 53.943 54.840 0.280 0.000 0.827 75 L CB 1.827 44.012 42.059 0.209 0.000 1.317 75 L HN -0.280 nan 8.230 nan 0.000 0.407 76 A N 4.137 127.137 122.820 0.299 0.000 2.386 76 A HA 0.922 5.242 4.320 0.000 0.000 0.311 76 A C -1.069 176.622 177.584 0.180 0.000 1.068 76 A CA -0.414 51.746 52.037 0.205 0.000 0.743 76 A CB 1.414 20.508 19.000 0.156 0.000 1.258 76 A HN 0.623 nan 8.150 nan 0.000 0.429 77 I N 1.636 122.261 120.570 0.093 0.000 2.500 77 I HA 0.483 4.653 4.170 0.000 0.000 0.286 77 I C 0.184 176.281 176.117 -0.034 0.000 1.063 77 I CA -0.479 60.830 61.300 0.015 0.000 1.062 77 I CB 2.088 40.117 38.000 0.048 0.000 1.223 77 I HN 0.730 nan 8.210 nan 0.000 0.435 78 A N 5.028 127.796 122.820 -0.087 0.000 2.252 78 A HA 0.810 5.130 4.320 0.000 0.000 0.309 78 A C 0.273 177.800 177.584 -0.095 0.000 1.285 78 A CA -0.291 51.673 52.037 -0.122 0.000 0.900 78 A CB 0.653 19.555 19.000 -0.163 0.000 1.157 78 A HN 0.854 nan 8.150 nan 0.000 0.536 79 A N 3.071 125.843 122.820 -0.081 0.000 3.176 79 A HA 0.563 4.883 4.320 0.000 0.000 0.265 79 A C 0.366 177.913 177.584 -0.063 0.000 0.936 79 A CA 0.286 52.290 52.037 -0.054 0.000 1.033 79 A CB -0.402 18.591 19.000 -0.011 0.000 1.158 79 A HN 1.227 nan 8.150 nan 0.000 0.485 80 T N -2.724 111.780 114.554 -0.084 0.000 2.952 80 T HA 0.464 4.815 4.350 0.000 0.000 0.286 80 T C 0.467 175.129 174.700 -0.064 0.000 1.024 80 T CA 0.114 62.163 62.100 -0.084 0.000 1.029 80 T CB 1.488 70.293 68.868 -0.105 0.000 1.094 80 T HN 0.238 nan 8.240 nan 0.000 0.515 81 D N -0.499 119.869 120.400 -0.054 0.000 2.363 81 D HA -0.015 4.625 4.640 0.000 0.000 0.226 81 D C 0.046 176.322 176.300 -0.041 0.000 1.020 81 D CA 0.082 54.058 54.000 -0.040 0.000 0.892 81 D CB -0.124 40.657 40.800 -0.031 0.000 0.900 81 D HN 0.573 nan 8.370 nan 0.000 0.531 82 D N 0.770 121.139 120.400 -0.051 0.000 2.427 82 D HA 0.065 4.706 4.640 0.000 0.000 0.226 82 D C 0.135 176.401 176.300 -0.057 0.000 1.076 82 D CA -0.418 53.553 54.000 -0.047 0.000 0.849 82 D CB 1.234 42.007 40.800 -0.046 0.000 1.052 82 D HN -0.218 nan 8.370 nan 0.000 0.515 83 D N 1.924 122.296 120.400 -0.046 0.000 2.178 83 D HA -0.127 4.513 4.640 0.000 0.000 0.201 83 D C 1.659 177.928 176.300 -0.051 0.000 0.980 83 D CA 1.126 55.097 54.000 -0.049 0.000 0.842 83 D CB 0.113 40.891 40.800 -0.036 0.000 0.948 83 D HN 0.412 nan 8.370 nan 0.000 0.472 84 T N 0.586 115.116 114.554 -0.040 0.000 2.708 84 T HA -0.093 4.257 4.350 0.000 0.000 0.266 84 T C 2.285 176.957 174.700 -0.047 0.000 1.037 84 T CA 0.806 62.886 62.100 -0.032 0.000 1.146 84 T CB -0.400 68.458 68.868 -0.017 0.000 0.865 84 T HN -0.013 nan 8.240 nan 0.000 0.435 85 V N 2.601 122.479 119.914 -0.059 0.000 2.407 85 V HA -0.188 3.932 4.120 0.000 0.000 0.248 85 V C 2.465 178.440 176.094 -0.199 0.000 1.055 85 V CA 1.435 63.677 62.300 -0.097 0.000 1.049 85 V CB -0.653 31.117 31.823 -0.087 0.000 0.662 85 V HN 0.456 nan 8.190 nan 0.000 0.455 86 N N 0.973 119.576 118.700 -0.162 0.000 2.069 86 N HA -0.224 4.516 4.740 0.000 0.000 0.191 86 N C 1.950 177.360 175.510 -0.166 0.000 1.031 86 N CA 1.946 54.887 53.050 -0.181 0.000 0.852 86 N CB -0.474 37.940 38.487 -0.122 0.000 1.018 86 N HN 0.791 nan 8.380 nan 0.000 0.423 87 Q N 0.286 120.022 119.800 -0.106 0.000 2.436 87 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 87 Q C 1.672 177.633 176.000 -0.066 0.000 0.965 87 Q CA 0.685 56.444 55.803 -0.074 0.000 0.910 87 Q CB -0.096 28.617 28.738 -0.042 0.000 0.980 87 Q HN 0.260 nan 8.270 nan 0.000 0.491 88 R N 0.433 120.879 120.500 -0.090 0.000 2.115 88 R HA -0.015 4.325 4.340 0.000 0.000 0.226 88 R C 2.106 178.372 176.300 -0.056 0.000 1.100 88 R CA 1.090 57.183 56.100 -0.011 0.000 0.980 88 R CB 0.067 30.406 30.300 0.065 0.000 0.875 88 R HN 0.141 nan 8.270 nan 0.000 0.445 89 V N 0.587 120.280 119.914 -0.370 0.000 2.323 89 V HA -0.233 3.887 4.120 0.000 0.000 0.244 89 V C 2.469 178.497 176.094 -0.110 0.000 1.041 89 V CA 2.041 64.072 62.300 -0.449 0.000 1.025 89 V CB -0.391 31.070 31.823 -0.603 0.000 0.656 89 V HN 0.444 nan 8.190 nan 0.000 0.451 90 S N 0.459 116.100 115.700 -0.098 0.000 2.359 90 S HA -0.280 4.190 4.470 0.000 0.000 0.224 90 S C 1.702 176.304 174.600 0.004 0.000 1.035 90 S CA 1.878 60.058 58.200 -0.034 0.000 1.018 90 S CB -0.667 62.509 63.200 -0.039 0.000 0.876 90 S HN 0.599 nan 8.310 nan 0.000 0.448 91 D N 2.304 122.709 120.400 0.008 0.000 2.144 91 D HA 0.032 4.672 4.640 0.000 0.000 0.199 91 D C 2.328 178.657 176.300 0.049 0.000 0.984 91 D CA 1.400 55.416 54.000 0.026 0.000 0.834 91 D CB -0.715 40.102 40.800 0.029 0.000 0.955 91 D HN 0.598 nan 8.370 nan 0.000 0.465 92 A N 1.304 124.180 122.820 0.093 0.000 1.877 92 A HA -0.033 4.287 4.320 0.000 0.000 0.216 92 A C 2.368 180.003 177.584 0.085 0.000 1.186 92 A CA 2.183 54.295 52.037 0.126 0.000 0.620 92 A CB -0.738 18.430 19.000 0.281 0.000 0.822 92 A HN 0.234 nan 8.150 nan 0.000 0.443 93 A N -0.260 122.609 122.820 0.081 0.000 1.908 93 A HA -0.211 4.109 4.320 0.000 0.000 0.218 93 A C 2.032 179.626 177.584 0.018 0.000 1.181 93 A CA 1.997 54.069 52.037 0.059 0.000 0.627 93 A CB -0.580 18.463 19.000 0.071 0.000 0.818 93 A HN 0.693 nan 8.150 nan 0.000 0.445 94 E N -0.081 120.125 120.200 0.011 0.000 2.072 94 E HA -0.132 4.218 4.350 0.000 0.000 0.191 94 E C 2.013 178.595 176.600 -0.029 0.000 0.985 94 E CA 1.296 57.685 56.400 -0.018 0.000 0.801 94 E CB -0.140 29.554 29.700 -0.009 0.000 0.750 94 E HN 0.518 nan 8.360 nan 0.000 0.452 95 S N 0.259 115.953 115.700 -0.011 0.000 2.419 95 S HA -0.114 4.356 4.470 0.000 0.000 0.235 95 S C 1.578 176.159 174.600 -0.031 0.000 1.019 95 S CA 1.123 59.313 58.200 -0.017 0.000 0.982 95 S CB -0.164 63.034 63.200 -0.003 0.000 0.789 95 S HN 0.273 nan 8.310 nan 0.000 0.490 96 R N 0.209 120.689 120.500 -0.033 0.000 2.334 96 R HA 0.304 4.644 4.340 0.000 0.000 0.216 96 R C -0.082 176.165 176.300 -0.088 0.000 0.905 96 R CA -0.170 55.899 56.100 -0.053 0.000 1.064 96 R CB 0.146 30.424 30.300 -0.036 0.000 1.046 96 R HN 0.143 nan 8.270 nan 0.000 0.508 97 R N 0.986 121.426 120.500 -0.100 0.000 3.264 97 R HA -0.171 4.169 4.340 0.000 0.000 0.251 97 R C -0.901 175.277 176.300 -0.202 0.000 0.971 97 R CA 0.584 56.585 56.100 -0.164 0.000 0.658 97 R CB -1.677 28.528 30.300 -0.158 0.000 1.095 97 R HN 0.272 nan 8.270 nan 0.000 0.443 98 I N 0.930 121.419 120.570 -0.136 0.000 2.378 98 I HA 0.258 4.429 4.170 0.000 0.000 0.291 98 I C 0.588 176.705 176.117 0.000 0.000 0.992 98 I CA -0.944 60.318 61.300 -0.063 0.000 1.154 98 I CB 1.011 39.020 38.000 0.015 0.000 1.315 98 I HN -0.129 nan 8.210 nan 0.000 0.448 99 F N 5.294 125.320 119.950 0.127 0.000 2.578 99 F HA 0.096 4.623 4.527 0.000 0.000 0.376 99 F C 0.607 176.652 175.800 0.409 0.000 1.085 99 F CA 0.272 58.410 58.000 0.229 0.000 1.260 99 F CB 0.537 39.591 39.000 0.091 0.000 1.095 99 F HN 0.405 nan 8.300 nan 0.000 0.573 100 C N 5.244 124.933 119.300 0.649 0.000 2.698 100 C HA 0.691 5.151 4.460 0.000 0.000 0.309 100 C C -0.845 174.096 174.990 -0.080 0.000 1.186 100 C CA -0.720 58.502 59.018 0.340 0.000 1.474 100 C CB 1.198 29.029 27.740 0.153 0.000 2.020 100 C HN 0.880 nan 8.230 nan 0.000 0.474 101 N N 2.520 120.971 118.700 -0.416 0.000 2.284 101 N HA 0.699 5.439 4.740 0.000 0.000 0.300 101 N C -1.411 173.927 175.510 -0.287 0.000 1.047 101 N CA -0.428 52.248 53.050 -0.623 0.000 0.821 101 N CB 2.030 39.816 38.487 -1.168 0.000 1.337 101 N HN 0.498 nan 8.380 nan 0.000 0.482 102 V N 4.394 124.179 119.914 -0.216 0.000 2.250 102 V HA 0.129 4.249 4.120 0.000 0.000 0.268 102 V C 1.356 177.375 176.094 -0.125 0.000 1.043 102 V CA -0.569 61.647 62.300 -0.140 0.000 0.814 102 V CB 0.627 32.389 31.823 -0.102 0.000 1.072 102 V HN 0.671 nan 8.190 nan 0.000 0.451 103 V N 2.682 122.523 119.914 -0.122 0.000 2.252 103 V HA -0.305 3.815 4.120 0.000 0.000 0.255 103 V C 2.170 178.225 176.094 -0.066 0.000 1.071 103 V CA 2.682 64.926 62.300 -0.092 0.000 1.050 103 V CB -0.501 31.284 31.823 -0.064 0.000 0.654 103 V HN 1.065 nan 8.190 nan 0.000 0.448 104 D N 0.301 120.667 120.400 -0.055 0.000 2.336 104 D HA 0.251 4.891 4.640 0.000 0.000 0.229 104 D C 0.516 176.793 176.300 -0.039 0.000 1.061 104 D CA 0.884 54.860 54.000 -0.041 0.000 0.875 104 D CB 0.031 40.810 40.800 -0.035 0.000 0.904 104 D HN 0.530 nan 8.370 nan 0.000 0.525 105 A N 1.416 124.207 122.820 -0.048 0.000 3.127 105 A HA 0.398 4.718 4.320 0.000 0.000 0.319 105 A C -1.905 175.654 177.584 -0.040 0.000 1.104 105 A CA -0.964 51.050 52.037 -0.039 0.000 0.802 105 A CB 1.175 20.151 19.000 -0.041 0.000 1.193 105 A HN -0.056 nan 8.150 nan 0.000 0.479 106 P HA -0.135 nan 4.420 nan 0.000 0.225 106 P C 0.864 178.178 177.300 0.023 0.000 1.148 106 P CA 1.130 64.221 63.100 -0.016 0.000 0.779 106 P CB 0.337 32.032 31.700 -0.009 0.000 0.780 107 K N -0.822 119.589 120.400 0.017 0.000 2.379 107 K HA 0.217 4.537 4.320 0.000 0.000 0.194 107 K C 1.351 177.965 176.600 0.023 0.000 1.031 107 K CA -0.070 56.234 56.287 0.029 0.000 1.037 107 K CB 0.226 32.736 32.500 0.016 0.000 0.824 107 K HN 0.091 nan 8.250 nan 0.000 0.516 108 A N 1.245 124.068 122.820 0.006 0.000 2.257 108 A HA 0.656 4.976 4.320 0.000 0.000 0.290 108 A C 0.502 178.092 177.584 0.010 0.000 1.201 108 A CA 0.105 52.142 52.037 0.001 0.000 0.863 108 A CB 0.012 19.001 19.000 -0.018 0.000 1.256 108 A HN 0.266 nan 8.150 nan 0.000 0.506 109 A N -1.213 121.613 122.820 0.009 0.000 6.069 109 A HA -0.105 4.215 4.320 0.000 0.000 0.278 109 A C 1.145 178.789 177.584 0.100 0.000 2.017 109 A CA 2.110 54.166 52.037 0.031 0.000 0.717 109 A CB -1.913 17.077 19.000 -0.018 0.000 1.159 109 A HN 2.430 nan 8.150 nan 0.000 0.378 110 S N -1.386 114.425 115.700 0.184 0.000 2.701 110 S HA 0.582 5.052 4.470 0.000 0.000 0.242 110 S C -0.109 174.813 174.600 0.537 0.000 1.025 110 S CA 0.849 59.260 58.200 0.352 0.000 1.016 110 S CB -0.129 63.307 63.200 0.393 0.000 0.977 110 S HN 2.291 nan 8.310 nan 0.000 0.546 111 F N 0.326 120.401 119.950 0.209 0.000 2.725 111 F HA 0.715 5.242 4.527 0.000 0.000 0.309 111 F C -2.044 173.755 175.800 -0.002 0.000 1.132 111 F CA -1.826 56.229 58.000 0.091 0.000 0.957 111 F CB 0.617 39.617 39.000 0.000 0.000 1.286 111 F HN 0.102 nan 8.300 nan 0.000 0.440 112 I N 1.683 122.239 120.570 -0.023 0.000 2.569 112 I HA 0.657 4.827 4.170 0.000 0.000 0.296 112 I C -0.871 175.247 176.117 0.003 0.000 1.028 112 I CA -1.255 59.938 61.300 -0.178 0.000 1.082 112 I CB 2.016 39.894 38.000 -0.203 0.000 1.264 112 I HN 0.814 nan 8.210 nan 0.000 0.429 113 M N 7.708 127.283 119.600 -0.041 0.000 2.184 113 M HA 0.408 4.888 4.480 0.000 0.000 0.351 113 M C -2.290 173.992 176.300 -0.029 0.000 1.395 113 M CA -1.555 53.768 55.300 0.038 0.000 1.117 113 M CB 0.207 32.814 32.600 0.012 0.000 1.708 113 M HN 0.504 nan 8.290 nan 0.000 0.468 114 P HA 0.349 nan 4.420 nan 0.000 0.280 114 P C -1.178 176.089 177.300 -0.055 0.000 1.272 114 P CA -0.632 62.430 63.100 -0.064 0.000 0.819 114 P CB 0.883 32.532 31.700 -0.085 0.000 1.122 115 S N 0.161 115.835 115.700 -0.043 0.000 2.565 115 S HA 0.340 4.810 4.470 0.000 0.000 0.276 115 S C 0.549 175.124 174.600 -0.042 0.000 1.326 115 S CA -0.308 57.872 58.200 -0.034 0.000 1.045 115 S CB -0.152 63.035 63.200 -0.022 0.000 0.918 115 S HN 0.263 nan 8.310 nan 0.000 0.505 116 I N 2.496 123.041 120.570 -0.041 0.000 2.493 116 I HA 0.446 4.616 4.170 0.000 0.000 0.298 116 I C -0.670 175.433 176.117 -0.024 0.000 0.998 116 I CA -0.577 60.696 61.300 -0.046 0.000 1.137 116 I CB 1.510 39.471 38.000 -0.064 0.000 1.310 116 I HN 0.487 nan 8.210 nan 0.000 0.445 117 I N 4.759 125.321 120.570 -0.013 0.000 2.537 117 I HA 0.162 4.332 4.170 0.000 0.000 0.276 117 I C -0.389 175.732 176.117 0.006 0.000 1.063 117 I CA -0.320 60.978 61.300 -0.002 0.000 1.144 117 I CB 0.865 38.867 38.000 0.003 0.000 1.252 117 I HN 0.490 nan 8.210 nan 0.000 0.480 118 D N 5.638 126.039 120.400 0.002 0.000 2.351 118 D HA 0.206 4.846 4.640 0.000 0.000 0.251 118 D C 0.094 176.404 176.300 0.016 0.000 1.137 118 D CA -0.073 53.933 54.000 0.011 0.000 0.879 118 D CB 0.992 41.795 40.800 0.004 0.000 1.181 118 D HN 0.296 nan 8.370 nan 0.000 0.448 119 R N 1.757 122.275 120.500 0.030 0.000 2.470 119 R HA 0.111 4.451 4.340 0.000 0.000 0.296 119 R C -0.699 175.632 176.300 0.053 0.000 1.187 119 R CA -0.409 55.712 56.100 0.036 0.000 1.310 119 R CB 0.094 30.412 30.300 0.031 0.000 1.369 119 R HN 0.226 nan 8.270 nan 0.000 0.733 120 S N 1.917 117.648 115.700 0.051 0.000 2.599 120 S HA -0.016 4.454 4.470 0.000 0.000 0.303 120 S C -1.340 173.302 174.600 0.069 0.000 1.267 120 S CA -0.340 57.893 58.200 0.056 0.000 1.055 120 S CB 0.517 63.744 63.200 0.045 0.000 0.790 120 S HN 0.317 nan 8.310 nan 0.000 0.500 121 P HA 0.070 nan 4.420 nan 0.000 0.245 121 P C 0.065 177.398 177.300 0.055 0.000 1.212 121 P CA 0.171 63.305 63.100 0.056 0.000 0.774 121 P CB 0.186 31.915 31.700 0.048 0.000 0.999 122 L N 1.013 122.269 121.223 0.055 0.000 2.305 122 L HA 0.386 4.726 4.340 0.000 0.000 0.281 122 L C -0.457 176.455 176.870 0.071 0.000 1.085 122 L CA -0.007 54.859 54.840 0.044 0.000 0.813 122 L CB 0.500 42.577 42.059 0.029 0.000 1.157 122 L HN -0.052 nan 8.230 nan 0.000 0.436 123 M N 4.964 124.634 119.600 0.117 0.000 2.446 123 M HA 0.480 4.960 4.480 0.000 0.000 0.294 123 M C -1.185 175.237 176.300 0.204 0.000 1.158 123 M CA -0.768 54.632 55.300 0.165 0.000 0.899 123 M CB 2.664 35.400 32.600 0.226 0.000 1.687 123 M HN 0.225 nan 8.290 nan 0.000 0.455 124 V N 1.590 121.578 119.914 0.124 0.000 2.531 124 V HA 0.859 4.979 4.120 0.000 0.000 0.301 124 V C -0.590 175.544 176.094 0.066 0.000 1.034 124 V CA -0.731 61.636 62.300 0.111 0.000 0.865 124 V CB 1.656 33.510 31.823 0.051 0.000 0.995 124 V HN 0.941 nan 8.190 nan 0.000 0.424 125 A N 3.824 126.691 122.820 0.079 0.000 2.350 125 A HA 0.945 5.265 4.320 0.000 0.000 0.324 125 A C -1.025 176.566 177.584 0.012 0.000 1.118 125 A CA -0.737 51.299 52.037 -0.003 0.000 0.783 125 A CB 2.021 20.970 19.000 -0.085 0.000 1.236 125 A HN 1.157 nan 8.150 nan 0.000 0.457 126 V N 1.319 121.227 119.914 -0.010 0.000 2.888 126 V HA 0.888 5.008 4.120 0.000 0.000 0.309 126 V C -0.559 175.526 176.094 -0.015 0.000 1.114 126 V CA 0.306 62.604 62.300 -0.002 0.000 0.940 126 V CB 2.121 33.945 31.823 0.003 0.000 1.021 126 V HN 1.529 nan 8.190 nan 0.000 0.426 127 S N 3.618 119.311 115.700 -0.010 0.000 2.587 127 S HA 0.813 5.283 4.470 0.000 0.000 0.269 127 S C -0.087 174.516 174.600 0.004 0.000 1.154 127 S CA 0.268 58.457 58.200 -0.019 0.000 0.824 127 S CB 1.843 65.009 63.200 -0.056 0.000 1.118 127 S HN 1.879 nan 8.310 nan 0.000 0.462 128 A N 0.523 123.348 122.820 0.008 0.000 2.585 128 A HA 0.620 4.940 4.320 0.000 0.000 0.266 128 A C 1.267 178.886 177.584 0.059 0.000 1.178 128 A CA 0.654 52.711 52.037 0.033 0.000 0.966 128 A CB -0.541 18.473 19.000 0.024 0.000 1.170 128 A HN 2.224 nan 8.150 nan 0.000 0.558 129 G N -1.313 107.519 108.800 0.055 0.000 2.162 129 G HA2 0.105 4.065 3.960 0.000 0.000 0.260 129 G HA3 0.105 4.065 3.960 0.000 0.000 0.260 129 G C 1.570 176.516 174.900 0.076 0.000 0.976 129 G CA 0.984 46.157 45.100 0.121 0.000 0.655 129 G HN 2.175 nan 8.290 nan 0.000 0.533 130 G N -2.628 106.190 108.800 0.031 0.000 2.175 130 G HA2 -0.132 3.828 3.960 0.000 0.000 0.244 130 G HA3 -0.132 3.828 3.960 0.000 0.000 0.244 130 G C 1.025 175.937 174.900 0.019 0.000 0.982 130 G CA 1.459 46.569 45.100 0.017 0.000 0.641 130 G HN 1.417 nan 8.290 nan 0.000 0.527 131 T N -0.150 114.421 114.554 0.028 0.000 2.978 131 T HA 0.310 4.660 4.350 0.000 0.000 0.262 131 T C 1.337 176.047 174.700 0.017 0.000 1.063 131 T CA 1.582 63.696 62.100 0.023 0.000 1.140 131 T CB 0.116 69.002 68.868 0.030 0.000 0.886 131 T HN 0.349 nan 8.240 nan 0.000 0.470 132 S N 1.240 116.950 115.700 0.016 0.000 2.407 132 S HA 0.233 4.703 4.470 0.000 0.000 0.166 132 S C -1.954 172.650 174.600 0.007 0.000 1.445 132 S CA -0.823 57.384 58.200 0.012 0.000 1.260 132 S CB 1.166 64.375 63.200 0.014 0.000 1.401 132 S HN 0.241 nan 8.310 nan 0.000 0.379 133 P HA -0.107 nan 4.420 nan 0.000 0.218 133 P C 1.257 178.556 177.300 -0.000 0.000 1.146 133 P CA 1.022 64.122 63.100 -0.001 0.000 0.820 133 P CB 0.026 31.724 31.700 -0.003 0.000 0.778 134 V N -0.349 119.566 119.914 0.002 0.000 2.871 134 V HA -0.097 4.023 4.120 0.000 0.000 0.256 134 V C 2.576 178.672 176.094 0.003 0.000 1.082 134 V CA 0.827 63.128 62.300 0.001 0.000 1.105 134 V CB -0.863 30.962 31.823 0.002 0.000 0.713 134 V HN 0.076 nan 8.190 nan 0.000 0.473 135 L N 0.033 121.258 121.223 0.005 0.000 2.095 135 L HA -0.022 4.318 4.340 0.000 0.000 0.204 135 L C 2.549 179.422 176.870 0.005 0.000 1.080 135 L CA 1.454 56.298 54.840 0.007 0.000 0.759 135 L CB -0.347 41.719 42.059 0.010 0.000 0.914 135 L HN 0.351 nan 8.230 nan 0.000 0.439 136 A N 0.085 122.907 122.820 0.003 0.000 1.873 136 A HA -0.251 4.069 4.320 0.000 0.000 0.215 136 A C 2.362 179.945 177.584 -0.002 0.000 1.186 136 A CA 1.629 53.666 52.037 -0.001 0.000 0.616 136 A CB -0.574 18.423 19.000 -0.005 0.000 0.823 136 A HN 0.444 nan 8.150 nan 0.000 0.442 137 R N -0.216 120.282 120.500 -0.003 0.000 2.073 137 R HA -0.086 4.254 4.340 0.000 0.000 0.234 137 R C 1.947 178.246 176.300 -0.002 0.000 1.134 137 R CA 1.664 57.762 56.100 -0.003 0.000 0.952 137 R CB -0.441 29.857 30.300 -0.003 0.000 0.850 137 R HN 0.509 nan 8.270 nan 0.000 0.433 138 L N 0.591 121.813 121.223 -0.001 0.000 2.083 138 L HA -0.191 4.149 4.340 0.000 0.000 0.209 138 L C 2.489 179.359 176.870 -0.000 0.000 1.083 138 L CA 1.083 55.922 54.840 -0.000 0.000 0.752 138 L CB -0.379 41.681 42.059 0.001 0.000 0.899 138 L HN 0.293 nan 8.230 nan 0.000 0.433 139 L N -0.491 120.733 121.223 0.001 0.000 2.027 139 L HA -0.214 4.126 4.340 0.000 0.000 0.206 139 L C 2.864 179.734 176.870 -0.000 0.000 1.074 139 L CA 1.223 56.064 54.840 0.002 0.000 0.745 139 L CB -0.489 41.572 42.059 0.004 0.000 0.898 139 L HN 0.277 nan 8.230 nan 0.000 0.433 140 R N 0.544 121.042 120.500 -0.002 0.000 2.091 140 R HA -0.222 4.118 4.340 0.000 0.000 0.238 140 R C 2.052 178.349 176.300 -0.005 0.000 1.136 140 R CA 1.858 57.955 56.100 -0.004 0.000 0.959 140 R CB -0.136 30.160 30.300 -0.007 0.000 0.856 140 R HN 0.395 nan 8.270 nan 0.000 0.437 141 E N 0.386 120.584 120.200 -0.004 0.000 2.023 141 E HA -0.219 4.131 4.350 0.000 0.000 0.196 141 E C 2.052 178.649 176.600 -0.005 0.000 1.003 141 E CA 1.852 58.249 56.400 -0.005 0.000 0.809 141 E CB -0.019 29.678 29.700 -0.004 0.000 0.755 141 E HN 0.363 nan 8.360 nan 0.000 0.449 142 K N 0.405 120.802 120.400 -0.004 0.000 2.152 142 K HA -0.154 4.166 4.320 0.000 0.000 0.206 142 K C 2.205 178.803 176.600 -0.005 0.000 1.048 142 K CA 0.959 57.243 56.287 -0.004 0.000 0.933 142 K CB -0.149 32.350 32.500 -0.002 0.000 0.721 142 K HN 0.151 nan 8.250 nan 0.000 0.447 143 L N 0.815 122.035 121.223 -0.004 0.000 2.109 143 L HA -0.116 4.224 4.340 0.000 0.000 0.207 143 L C 2.397 179.263 176.870 -0.007 0.000 1.086 143 L CA 0.762 55.600 54.840 -0.004 0.000 0.760 143 L CB -0.267 41.791 42.059 -0.001 0.000 0.910 143 L HN 0.110 nan 8.230 nan 0.000 0.437 144 E N 0.272 120.467 120.200 -0.009 0.000 2.085 144 E HA -0.211 4.139 4.350 0.000 0.000 0.194 144 E C 2.403 178.993 176.600 -0.018 0.000 0.994 144 E CA 1.840 58.232 56.400 -0.013 0.000 0.801 144 E CB -0.174 29.519 29.700 -0.013 0.000 0.743 144 E HN 0.529 nan 8.360 nan 0.000 0.453 145 S N 0.444 116.135 115.700 -0.015 0.000 2.436 145 S HA -0.034 4.437 4.470 0.000 0.000 0.228 145 S C 2.115 176.706 174.600 -0.015 0.000 1.014 145 S CA 0.452 58.642 58.200 -0.016 0.000 0.950 145 S CB -0.321 62.872 63.200 -0.013 0.000 0.784 145 S HN 0.239 nan 8.310 nan 0.000 0.504 146 L N 0.489 121.705 121.223 -0.012 0.000 2.217 146 L HA 0.353 4.693 4.340 0.000 0.000 0.211 146 L C 0.129 176.993 176.870 -0.010 0.000 1.107 146 L CA 0.760 55.594 54.840 -0.010 0.000 0.783 146 L CB -0.073 41.982 42.059 -0.007 0.000 0.919 146 L HN 0.305 nan 8.230 nan 0.000 0.442 147 L N 1.460 122.676 121.223 -0.013 0.000 2.264 147 L HA 0.363 4.703 4.340 0.000 0.000 0.289 147 L C -2.091 174.765 176.870 -0.023 0.000 1.044 147 L CA -2.123 52.710 54.840 -0.012 0.000 0.807 147 L CB 0.732 42.786 42.059 -0.009 0.000 1.192 147 L HN -0.080 nan 8.230 nan 0.000 0.425 148 P HA -0.029 nan 4.420 nan 0.000 0.264 148 P C 0.281 177.531 177.300 -0.083 0.000 1.193 148 P CA -0.169 62.911 63.100 -0.034 0.000 0.763 148 P CB 0.477 32.181 31.700 0.007 0.000 0.810 149 Q N 1.623 121.311 119.800 -0.188 0.000 2.325 149 Q HA -0.214 4.126 4.340 0.000 0.000 0.211 149 Q C 0.594 176.360 176.000 -0.389 0.000 0.988 149 Q CA 1.900 57.506 55.803 -0.329 0.000 0.887 149 Q CB -0.423 28.018 28.738 -0.496 0.000 0.915 149 Q HN 0.723 nan 8.270 nan 0.000 0.440 150 H N -1.274 117.812 119.070 0.026 0.000 2.592 150 H HA 0.087 4.643 4.556 0.000 0.000 0.279 150 H C 1.344 176.702 175.328 0.050 0.000 1.089 150 H CA -0.506 55.561 56.048 0.033 0.000 1.150 150 H CB 0.511 30.287 29.762 0.023 0.000 1.575 150 H HN -0.025 nan 8.280 nan 0.000 0.547 151 L N 1.122 122.412 121.223 0.112 0.000 2.197 151 L HA -0.111 4.229 4.340 0.000 0.000 0.215 151 L C 2.275 179.229 176.870 0.140 0.000 1.095 151 L CA 1.801 56.710 54.840 0.115 0.000 0.764 151 L CB -0.916 41.183 42.059 0.067 0.000 0.897 151 L HN 0.426 nan 8.230 nan 0.000 0.436 152 G N -1.531 107.343 108.800 0.123 0.000 2.440 152 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 152 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 152 G C 1.400 176.395 174.900 0.159 0.000 1.154 152 G CA 0.764 45.939 45.100 0.125 0.000 0.767 152 G HN 0.547 nan 8.290 nan 0.000 0.552 153 Q N -0.191 119.707 119.800 0.162 0.000 2.112 153 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 153 Q C 2.815 178.952 176.000 0.228 0.000 0.987 153 Q CA 1.650 57.548 55.803 0.157 0.000 0.858 153 Q CB -0.362 28.438 28.738 0.102 0.000 0.905 153 Q HN 0.417 nan 8.270 nan 0.000 0.420 154 V N 0.860 120.926 119.914 0.253 0.000 2.307 154 V HA -0.267 3.853 4.120 0.000 0.000 0.245 154 V C 2.288 178.689 176.094 0.512 0.000 1.045 154 V CA 1.770 64.296 62.300 0.376 0.000 1.024 154 V CB -1.065 30.963 31.823 0.342 0.000 0.651 154 V HN 0.420 nan 8.190 nan 0.000 0.449 155 A N 0.624 123.683 122.820 0.398 0.000 1.902 155 A HA -0.285 4.035 4.320 0.000 0.000 0.217 155 A C 2.348 180.083 177.584 0.252 0.000 1.181 155 A CA 2.294 54.532 52.037 0.334 0.000 0.623 155 A CB -0.581 18.529 19.000 0.184 0.000 0.818 155 A HN 0.547 nan 8.150 nan 0.000 0.443 156 R N -1.898 118.742 120.500 0.234 0.000 2.083 156 R HA -0.217 4.123 4.340 0.000 0.000 0.237 156 R C 2.042 178.504 176.300 0.271 0.000 1.137 156 R CA 2.177 58.398 56.100 0.203 0.000 0.951 156 R CB -0.761 29.649 30.300 0.183 0.000 0.851 156 R HN 0.512 nan 8.270 nan 0.000 0.434 157 Y N 0.712 121.140 120.300 0.213 0.000 2.242 157 Y HA -0.010 4.541 4.550 0.000 0.000 0.291 157 Y C 2.095 178.168 175.900 0.289 0.000 1.137 157 Y CA 0.976 59.233 58.100 0.262 0.000 1.181 157 Y CB -0.714 37.941 38.460 0.324 0.000 0.989 157 Y HN 0.257 nan 8.280 nan 0.000 0.527 158 A N -0.050 122.920 122.820 0.250 0.000 1.883 158 A HA -0.154 4.166 4.320 0.000 0.000 0.217 158 A C 2.552 180.080 177.584 -0.094 0.000 1.186 158 A CA 1.865 53.867 52.037 -0.057 0.000 0.624 158 A CB -1.653 17.285 19.000 -0.102 0.000 0.822 158 A HN 0.533 nan 8.150 nan 0.000 0.444 159 G N -1.056 107.723 108.800 -0.036 0.000 2.470 159 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 159 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 159 G C 1.513 176.417 174.900 0.007 0.000 1.121 159 G CA 0.938 46.016 45.100 -0.037 0.000 0.766 159 G HN 0.695 nan 8.290 nan 0.000 0.553 160 Q N -0.592 119.222 119.800 0.024 0.000 2.331 160 Q HA 0.243 4.583 4.340 0.000 0.000 0.203 160 Q C 2.164 178.161 176.000 -0.005 0.000 0.944 160 Q CA 0.257 56.077 55.803 0.027 0.000 0.892 160 Q CB 0.075 28.866 28.738 0.088 0.000 0.983 160 Q HN 0.447 nan 8.270 nan 0.000 0.482 161 L N -0.243 120.966 121.223 -0.023 0.000 2.529 161 L HA 0.099 4.439 4.340 0.000 0.000 0.223 161 L C 2.123 179.062 176.870 0.114 0.000 1.113 161 L CA -0.204 54.650 54.840 0.023 0.000 0.861 161 L CB -0.065 41.982 42.059 -0.020 0.000 1.012 161 L HN 0.068 nan 8.230 nan 0.000 0.461 162 R N 1.114 121.715 120.500 0.170 0.000 2.153 162 R HA -0.212 4.128 4.340 0.000 0.000 0.252 162 R C 2.177 178.541 176.300 0.107 0.000 1.158 162 R CA 1.849 58.065 56.100 0.194 0.000 0.975 162 R CB -0.555 29.780 30.300 0.059 0.000 0.871 162 R HN 0.408 nan 8.270 nan 0.000 0.450 163 A N 0.127 122.978 122.820 0.050 0.000 1.874 163 A HA -0.080 4.240 4.320 0.000 0.000 0.214 163 A C 2.251 179.835 177.584 0.001 0.000 1.189 163 A CA 0.983 53.032 52.037 0.019 0.000 0.615 163 A CB -0.377 18.624 19.000 0.002 0.000 0.830 163 A HN 0.170 nan 8.150 nan 0.000 0.443 164 R N -0.190 120.298 120.500 -0.019 0.000 2.148 164 R HA -0.032 4.308 4.340 0.000 0.000 0.223 164 R C 1.826 178.154 176.300 0.047 0.000 1.088 164 R CA 1.264 57.319 56.100 -0.075 0.000 0.985 164 R CB -0.259 29.888 30.300 -0.255 0.000 0.880 164 R HN 0.350 nan 8.270 nan 0.000 0.451 165 V N 1.263 121.216 119.914 0.065 0.000 2.427 165 V HA -0.210 3.910 4.120 0.000 0.000 0.248 165 V C 2.522 178.653 176.094 0.061 0.000 1.051 165 V CA 1.585 63.850 62.300 -0.060 0.000 1.048 165 V CB -0.410 31.088 31.823 -0.542 0.000 0.666 165 V HN 0.290 nan 8.190 nan 0.000 0.456 166 K N 0.165 120.597 120.400 0.053 0.000 2.155 166 K HA -0.116 4.204 4.320 0.000 0.000 0.203 166 K C 2.008 178.637 176.600 0.047 0.000 1.052 166 K CA 1.114 57.441 56.287 0.066 0.000 0.948 166 K CB -0.022 32.509 32.500 0.053 0.000 0.728 166 K HN 0.389 nan 8.250 nan 0.000 0.448 167 K N 0.049 120.456 120.400 0.012 0.000 2.459 167 K HA -0.102 4.218 4.320 0.000 0.000 0.193 167 K C 1.773 178.327 176.600 -0.077 0.000 1.030 167 K CA 0.536 56.805 56.287 -0.030 0.000 1.026 167 K CB 0.253 32.722 32.500 -0.051 0.000 0.809 167 K HN 0.044 nan 8.250 nan 0.000 0.504 168 Q N -0.266 119.481 119.800 -0.088 0.000 2.392 168 Q HA 0.121 4.461 4.340 0.000 0.000 0.219 168 Q C -0.684 174.940 176.000 -0.626 0.000 0.895 168 Q CA 0.509 56.118 55.803 -0.323 0.000 0.929 168 Q CB 0.574 29.152 28.738 -0.266 0.000 1.077 168 Q HN 0.015 nan 8.270 nan 0.000 0.532 169 F N -0.811 119.115 119.950 -0.039 0.000 2.539 169 F HA 0.612 5.139 4.527 0.000 0.000 0.318 169 F C 0.729 176.513 175.800 -0.027 0.000 1.135 169 F CA -0.619 57.358 58.000 -0.038 0.000 0.915 169 F CB 1.538 40.497 39.000 -0.068 0.000 1.176 169 F HN -0.057 nan 8.300 nan 0.000 0.440 170 A N 1.302 124.201 122.820 0.131 0.000 1.855 170 A HA 0.001 4.321 4.320 0.000 0.000 0.215 170 A C 1.382 179.022 177.584 0.094 0.000 1.191 170 A CA 1.745 53.829 52.037 0.078 0.000 0.613 170 A CB -0.833 18.189 19.000 0.037 0.000 0.829 170 A HN 0.720 nan 8.150 nan 0.000 0.442 171 T N -3.042 111.582 114.554 0.117 0.000 2.824 171 T HA 0.411 4.761 4.350 0.000 0.000 0.277 171 T C 1.154 175.903 174.700 0.083 0.000 0.975 171 T CA 0.118 62.277 62.100 0.098 0.000 0.966 171 T CB 0.860 69.797 68.868 0.115 0.000 1.054 171 T HN 0.476 nan 8.240 nan 0.000 0.533 172 M N 0.108 119.748 119.600 0.066 0.000 2.288 172 M HA 0.241 4.721 4.480 0.000 0.000 0.266 172 M C 2.140 178.463 176.300 0.039 0.000 1.072 172 M CA 1.616 56.949 55.300 0.055 0.000 1.132 172 M CB -0.991 31.640 32.600 0.052 0.000 1.386 172 M HN 0.690 nan 8.290 nan 0.000 0.432 173 G N 1.443 110.268 108.800 0.041 0.000 2.422 173 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 173 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 173 G C 1.333 176.221 174.900 -0.020 0.000 1.146 173 G CA 1.052 46.165 45.100 0.022 0.000 0.769 173 G HN 0.723 nan 8.290 nan 0.000 0.547 174 E N 0.166 120.344 120.200 -0.037 0.000 2.122 174 E HA 0.019 4.369 4.350 0.000 0.000 0.190 174 E C 2.677 179.000 176.600 -0.462 0.000 0.977 174 E CA 0.209 56.488 56.400 -0.202 0.000 0.820 174 E CB -0.055 29.622 29.700 -0.039 0.000 0.770 174 E HN 0.332 nan 8.360 nan 0.000 0.462 175 R N 0.905 121.226 120.500 -0.299 0.000 2.090 175 R HA -0.024 4.316 4.340 0.000 0.000 0.228 175 R C 2.441 178.696 176.300 -0.075 0.000 1.110 175 R CA 0.999 56.919 56.100 -0.300 0.000 0.973 175 R CB -0.227 30.046 30.300 -0.046 0.000 0.869 175 R HN 0.025 nan 8.270 nan 0.000 0.440 176 R N 1.036 121.557 120.500 0.036 0.000 2.115 176 R HA -0.085 4.255 4.340 0.000 0.000 0.230 176 R C 2.025 178.366 176.300 0.068 0.000 1.111 176 R CA 1.341 57.520 56.100 0.131 0.000 0.976 176 R CB 0.056 30.406 30.300 0.083 0.000 0.870 176 R HN 0.059 nan 8.270 nan 0.000 0.445 177 R N -0.846 119.622 120.500 -0.054 0.000 2.093 177 R HA -0.053 4.287 4.340 0.000 0.000 0.224 177 R C 1.936 178.127 176.300 -0.181 0.000 1.101 177 R CA 1.286 57.330 56.100 -0.093 0.000 0.979 177 R CB -0.310 29.920 30.300 -0.117 0.000 0.877 177 R HN 0.188 nan 8.270 nan 0.000 0.441 178 F N -0.090 119.559 119.950 -0.502 0.000 2.026 178 F HA -0.275 4.252 4.527 0.000 0.000 0.296 178 F C 1.445 176.945 175.800 -0.501 0.000 1.133 178 F CA 1.786 59.358 58.000 -0.714 0.000 1.188 178 F CB -0.425 37.836 39.000 -1.232 0.000 0.968 178 F HN 0.022 nan 8.300 nan 0.000 0.476 179 W N 0.818 122.116 121.300 -0.004 0.000 2.342 179 W HA -0.154 4.506 4.660 0.000 0.000 0.297 179 W C 2.426 179.013 176.519 0.112 0.000 1.213 179 W CA 1.256 58.590 57.345 -0.018 0.000 1.251 179 W CB -0.611 28.973 29.460 0.207 0.000 1.136 179 W HN 0.114 nan 8.180 nan 0.000 0.526 180 E N 0.591 120.951 120.200 0.266 0.000 2.051 180 E HA -0.207 4.143 4.350 0.000 0.000 0.192 180 E C 1.997 178.648 176.600 0.085 0.000 0.991 180 E CA 1.320 57.840 56.400 0.201 0.000 0.799 180 E CB -0.273 29.487 29.700 0.100 0.000 0.748 180 E HN 0.283 nan 8.360 nan 0.000 0.449 181 K N 0.033 120.392 120.400 -0.070 0.000 2.148 181 K HA -0.136 4.184 4.320 0.000 0.000 0.204 181 K C 1.991 178.497 176.600 -0.157 0.000 1.050 181 K CA 0.889 57.092 56.287 -0.140 0.000 0.942 181 K CB -0.179 32.176 32.500 -0.242 0.000 0.724 181 K HN 0.090 nan 8.250 nan 0.000 0.446 182 F N 0.701 120.394 119.950 -0.428 0.000 2.084 182 F HA -0.156 4.371 4.527 0.000 0.000 0.296 182 F C 1.540 177.187 175.800 -0.256 0.000 1.111 182 F CA 1.486 59.201 58.000 -0.475 0.000 1.224 182 F CB -0.153 38.421 39.000 -0.710 0.000 0.991 182 F HN -0.122 nan 8.300 nan 0.000 0.471 183 F N -0.869 119.257 119.950 0.292 0.000 2.802 183 F HA 0.013 4.540 4.527 0.000 0.000 0.300 183 F C 1.627 177.442 175.800 0.025 0.000 1.168 183 F CA -0.010 58.091 58.000 0.168 0.000 1.433 183 F CB -0.179 38.964 39.000 0.238 0.000 1.115 183 F HN -0.187 nan 8.300 nan 0.000 0.582 184 V N -1.165 118.818 119.914 0.115 0.000 3.644 184 V HA 0.016 4.136 4.120 0.000 0.000 0.267 184 V C 0.770 176.847 176.094 -0.028 0.000 1.277 184 V CA 0.174 62.502 62.300 0.048 0.000 1.096 184 V CB -0.328 31.515 31.823 0.033 0.000 0.828 184 V HN 0.171 nan 8.190 nan 0.000 0.446 185 N N 1.478 120.115 118.700 -0.106 0.000 2.399 185 N HA 0.006 4.746 4.740 0.000 0.000 0.259 185 N C 0.318 175.755 175.510 -0.121 0.000 1.160 185 N CA 0.269 53.231 53.050 -0.145 0.000 0.946 185 N CB 1.377 39.718 38.487 -0.242 0.000 1.156 185 N HN 0.344 nan 8.380 nan 0.000 0.489 186 D N 2.047 122.404 120.400 -0.072 0.000 2.149 186 D HA -0.091 4.549 4.640 0.000 0.000 0.201 186 D C 1.843 178.108 176.300 -0.058 0.000 0.972 186 D CA 0.903 54.873 54.000 -0.050 0.000 0.835 186 D CB 0.253 41.035 40.800 -0.029 0.000 0.966 186 D HN 0.523 nan 8.370 nan 0.000 0.476 187 R N 0.511 120.973 120.500 -0.064 0.000 2.091 187 R HA -0.086 4.254 4.340 0.000 0.000 0.238 187 R C 2.139 178.392 176.300 -0.077 0.000 1.136 187 R CA 0.853 56.918 56.100 -0.059 0.000 0.959 187 R CB -0.393 29.876 30.300 -0.052 0.000 0.856 187 R HN 0.207 nan 8.270 nan 0.000 0.437 188 L N 0.111 121.267 121.223 -0.113 0.000 1.994 188 L HA -0.149 4.191 4.340 0.000 0.000 0.208 188 L C 2.451 179.243 176.870 -0.130 0.000 1.071 188 L CA 1.703 56.456 54.840 -0.146 0.000 0.745 188 L CB -0.626 41.276 42.059 -0.261 0.000 0.892 188 L HN 0.431 nan 8.230 nan 0.000 0.431 189 A N -0.625 122.124 122.820 -0.117 0.000 1.892 189 A HA -0.346 3.974 4.320 0.000 0.000 0.218 189 A C 2.093 179.654 177.584 -0.038 0.000 1.188 189 A CA 2.230 54.234 52.037 -0.056 0.000 0.631 189 A CB -0.734 18.253 19.000 -0.021 0.000 0.822 189 A HN 0.569 nan 8.150 nan 0.000 0.447 190 Q N -0.052 119.724 119.800 -0.041 0.000 2.020 190 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 190 Q C 2.338 178.302 176.000 -0.060 0.000 0.982 190 Q CA 2.178 57.960 55.803 -0.036 0.000 0.838 190 Q CB -0.479 28.241 28.738 -0.030 0.000 0.899 190 Q HN 0.582 nan 8.270 nan 0.000 0.423 191 S N 0.254 115.912 115.700 -0.070 0.000 2.377 191 S HA -0.211 4.259 4.470 0.000 0.000 0.224 191 S C 1.830 176.367 174.600 -0.105 0.000 1.042 191 S CA 1.613 59.764 58.200 -0.082 0.000 1.086 191 S CB -0.712 62.437 63.200 -0.085 0.000 0.995 191 S HN 0.425 nan 8.310 nan 0.000 0.428 192 L N 1.052 122.201 121.223 -0.124 0.000 2.051 192 L HA -0.276 4.064 4.340 0.000 0.000 0.214 192 L C 2.715 179.508 176.870 -0.129 0.000 1.076 192 L CA 1.414 56.171 54.840 -0.138 0.000 0.758 192 L CB -0.751 41.242 42.059 -0.109 0.000 0.890 192 L HN 0.376 nan 8.230 nan 0.000 0.433 193 A N -0.136 122.604 122.820 -0.133 0.000 1.972 193 A HA -0.144 4.176 4.320 0.000 0.000 0.219 193 A C 1.613 179.066 177.584 -0.218 0.000 1.169 193 A CA 1.553 53.447 52.037 -0.238 0.000 0.635 193 A CB -0.373 18.515 19.000 -0.187 0.000 0.810 193 A HN 0.498 nan 8.150 nan 0.000 0.446 194 N N -0.180 118.440 118.700 -0.134 0.000 2.295 194 N HA 0.306 5.046 4.740 0.000 0.000 0.221 194 N C 0.651 176.108 175.510 -0.088 0.000 1.129 194 N CA 0.714 53.704 53.050 -0.101 0.000 0.836 194 N CB 0.165 38.610 38.487 -0.070 0.000 1.040 194 N HN 0.518 nan 8.380 nan 0.000 0.494 195 A N 1.029 123.788 122.820 -0.101 0.000 2.642 195 A HA -0.242 4.078 4.320 0.000 0.000 0.307 195 A C 0.268 177.812 177.584 -0.068 0.000 1.512 195 A CA 1.068 53.055 52.037 -0.083 0.000 0.861 195 A CB -1.680 17.280 19.000 -0.066 0.000 0.991 195 A HN 0.373 nan 8.150 nan 0.000 0.449 196 D N 0.027 120.385 120.400 -0.071 0.000 2.494 196 D HA 0.339 4.979 4.640 0.000 0.000 0.217 196 D C 1.168 177.433 176.300 -0.059 0.000 1.153 196 D CA -0.094 53.873 54.000 -0.055 0.000 0.954 196 D CB 0.084 40.854 40.800 -0.050 0.000 1.034 196 D HN 0.568 nan 8.370 nan 0.000 0.518 197 E N 2.026 122.195 120.200 -0.051 0.000 2.160 197 E HA -0.188 4.162 4.350 0.000 0.000 0.195 197 E C 1.457 178.041 176.600 -0.028 0.000 0.991 197 E CA 0.739 57.111 56.400 -0.047 0.000 0.810 197 E CB 0.316 29.998 29.700 -0.029 0.000 0.742 197 E HN 0.388 nan 8.360 nan 0.000 0.466 198 K N 0.705 121.093 120.400 -0.020 0.000 2.002 198 K HA -0.097 4.223 4.320 0.000 0.000 0.209 198 K C 2.186 178.781 176.600 -0.007 0.000 1.048 198 K CA 1.209 57.491 56.287 -0.008 0.000 0.930 198 K CB -0.537 31.957 32.500 -0.008 0.000 0.714 198 K HN 0.095 nan 8.250 nan 0.000 0.438 199 A N 1.217 124.025 122.820 -0.020 0.000 1.972 199 A HA -0.104 4.216 4.320 0.000 0.000 0.219 199 A C 2.531 180.102 177.584 -0.021 0.000 1.169 199 A CA 1.448 53.473 52.037 -0.021 0.000 0.635 199 A CB -0.582 18.399 19.000 -0.032 0.000 0.810 199 A HN 0.067 nan 8.150 nan 0.000 0.446 200 V N 1.001 120.891 119.914 -0.039 0.000 2.270 200 V HA -0.245 3.875 4.120 0.000 0.000 0.245 200 V C 2.265 178.389 176.094 0.049 0.000 1.043 200 V CA 2.101 64.371 62.300 -0.049 0.000 1.014 200 V CB -0.909 30.816 31.823 -0.164 0.000 0.645 200 V HN 0.569 nan 8.190 nan 0.000 0.447 201 N N 0.753 119.486 118.700 0.055 0.000 2.166 201 N HA -0.130 4.610 4.740 0.000 0.000 0.186 201 N C 1.868 177.441 175.510 0.104 0.000 1.019 201 N CA 1.666 54.781 53.050 0.107 0.000 0.856 201 N CB -0.581 37.949 38.487 0.072 0.000 0.993 201 N HN 0.497 nan 8.380 nan 0.000 0.426 202 A N 0.673 123.531 122.820 0.063 0.000 1.858 202 A HA -0.126 4.194 4.320 0.000 0.000 0.216 202 A C 2.395 180.022 177.584 0.071 0.000 1.190 202 A CA 2.106 54.176 52.037 0.056 0.000 0.617 202 A CB -1.152 17.865 19.000 0.028 0.000 0.827 202 A HN 0.306 nan 8.150 nan 0.000 0.443 203 T N -0.245 114.345 114.554 0.061 0.000 2.867 203 T HA -0.088 4.262 4.350 0.000 0.000 0.268 203 T C 1.968 176.736 174.700 0.114 0.000 1.057 203 T CA 1.809 63.940 62.100 0.052 0.000 1.136 203 T CB -0.449 68.422 68.868 0.006 0.000 0.874 203 T HN 0.588 nan 8.240 nan 0.000 0.466 204 T N 2.018 116.694 114.554 0.204 0.000 2.737 204 T HA -0.074 4.276 4.350 0.000 0.000 0.265 204 T C 1.989 176.949 174.700 0.434 0.000 1.038 204 T CA 0.864 63.183 62.100 0.366 0.000 1.144 204 T CB -0.185 68.971 68.868 0.480 0.000 0.866 204 T HN 0.301 nan 8.240 nan 0.000 0.434 205 E N 1.428 121.810 120.200 0.304 0.000 2.058 205 E HA -0.091 4.259 4.350 0.000 0.000 0.194 205 E C 2.426 179.178 176.600 0.253 0.000 0.997 205 E CA 1.053 57.613 56.400 0.267 0.000 0.801 205 E CB -0.302 29.482 29.700 0.138 0.000 0.746 205 E HN 0.449 nan 8.360 nan 0.000 0.450 206 R N 0.294 120.895 120.500 0.168 0.000 2.091 206 R HA -0.060 4.280 4.340 0.000 0.000 0.238 206 R C 2.657 179.032 176.300 0.125 0.000 1.136 206 R CA 0.860 57.030 56.100 0.117 0.000 0.959 206 R CB -0.429 29.909 30.300 0.064 0.000 0.856 206 R HN 0.181 nan 8.270 nan 0.000 0.437 207 L N -0.483 120.808 121.223 0.114 0.000 2.079 207 L HA -0.195 4.145 4.340 0.000 0.000 0.210 207 L C 2.067 179.027 176.870 0.151 0.000 1.081 207 L CA 1.423 56.272 54.840 0.016 0.000 0.752 207 L CB -0.276 41.677 42.059 -0.176 0.000 0.896 207 L HN 0.160 nan 8.230 nan 0.000 0.433 208 F N -0.361 119.763 119.950 0.291 0.000 2.293 208 F HA -0.143 4.384 4.527 0.000 0.000 0.297 208 F C 2.718 178.592 175.800 0.124 0.000 1.089 208 F CA 1.188 59.352 58.000 0.273 0.000 1.377 208 F CB -0.178 38.899 39.000 0.130 0.000 1.051 208 F HN 0.102 nan 8.300 nan 0.000 0.511 209 S N -0.939 114.920 115.700 0.265 0.000 2.650 209 S HA 0.044 4.514 4.470 0.000 0.000 0.219 209 S C 0.341 175.011 174.600 0.116 0.000 0.960 209 S CA -0.217 58.067 58.200 0.140 0.000 0.925 209 S CB -0.692 62.570 63.200 0.103 0.000 0.775 209 S HN 0.282 nan 8.310 nan 0.000 0.525 210 E N 3.124 123.419 120.200 0.159 0.000 2.301 210 E HA 0.260 4.610 4.350 0.000 0.000 0.275 210 E C -2.496 174.203 176.600 0.165 0.000 1.030 210 E CA -2.318 54.160 56.400 0.130 0.000 0.852 210 E CB 0.784 30.542 29.700 0.097 0.000 1.060 210 E HN 0.270 nan 8.360 nan 0.000 0.401 211 P HA 0.175 nan 4.420 nan 0.000 0.262 211 P C -0.692 176.684 177.300 0.126 0.000 1.620 211 P CA -0.020 63.150 63.100 0.117 0.000 1.089 211 P CB 0.113 31.855 31.700 0.071 0.000 1.601 212 L N 1.898 123.237 121.223 0.192 0.000 2.418 212 L HA 0.347 4.687 4.340 0.000 0.000 0.265 212 L C 0.983 177.932 176.870 0.131 0.000 1.143 212 L CA -0.540 54.370 54.840 0.117 0.000 0.809 212 L CB 0.435 42.521 42.059 0.045 0.000 1.124 212 L HN 0.240 nan 8.230 nan 0.000 0.456 213 D N 0.007 120.453 120.400 0.077 0.000 2.341 213 D HA 0.037 4.677 4.640 0.000 0.000 0.245 213 D C 0.817 177.180 176.300 0.105 0.000 1.106 213 D CA -0.058 53.995 54.000 0.088 0.000 0.905 213 D CB 0.820 41.620 40.800 -0.001 0.000 1.202 213 D HN 0.567 nan 8.370 nan 0.000 0.426 214 H N 2.605 121.693 119.070 0.030 0.000 2.729 214 H HA 0.116 4.672 4.556 0.000 0.000 0.263 214 H C 0.255 175.596 175.328 0.021 0.000 0.961 214 H CA -0.269 55.798 56.048 0.032 0.000 1.217 214 H CB -0.035 29.753 29.762 0.043 0.000 1.447 214 H HN 0.345 nan 8.280 nan 0.000 0.496 215 R N 1.819 121.954 120.500 -0.609 0.000 2.694 215 R HA 0.381 4.721 4.340 0.000 0.000 0.268 215 R C 0.376 176.584 176.300 -0.153 0.000 1.061 215 R CA 0.143 56.010 56.100 -0.387 0.000 1.133 215 R CB 0.584 30.651 30.300 -0.389 0.000 1.020 215 R HN 0.165 nan 8.270 nan 0.000 0.475 216 G N 0.408 109.156 108.800 -0.086 0.000 2.510 216 G HA2 0.394 4.354 3.960 0.000 0.000 0.280 216 G HA3 0.394 4.354 3.960 0.000 0.000 0.280 216 G C -0.799 174.087 174.900 -0.024 0.000 1.386 216 G CA -0.686 44.392 45.100 -0.036 0.000 1.047 216 G HN 0.850 nan 8.290 nan 0.000 0.527 217 E N -2.977 117.224 120.200 0.003 0.000 2.416 217 E HA 0.484 4.835 4.350 0.000 0.000 0.280 217 E C -2.060 174.570 176.600 0.050 0.000 1.055 217 E CA -0.896 55.521 56.400 0.027 0.000 0.825 217 E CB 1.730 31.436 29.700 0.009 0.000 1.312 217 E HN 0.313 nan 8.360 nan 0.000 0.452 218 V N 1.263 121.232 119.914 0.092 0.000 2.448 218 V HA 0.454 4.574 4.120 0.000 0.000 0.295 218 V C -0.733 175.423 176.094 0.104 0.000 1.025 218 V CA -0.702 61.650 62.300 0.087 0.000 0.859 218 V CB 1.655 33.530 31.823 0.087 0.000 0.988 218 V HN 0.558 nan 8.190 nan 0.000 0.431 219 V N 5.974 125.923 119.914 0.059 0.000 2.444 219 V HA 0.446 4.566 4.120 0.000 0.000 0.294 219 V C -0.167 175.933 176.094 0.011 0.000 1.022 219 V CA -0.594 61.733 62.300 0.045 0.000 0.850 219 V CB 1.863 33.700 31.823 0.024 0.000 0.992 219 V HN 0.633 nan 8.190 nan 0.000 0.426 220 L N 5.032 126.245 121.223 -0.017 0.000 2.319 220 L HA 0.509 4.849 4.340 0.000 0.000 0.280 220 L C -0.581 176.241 176.870 -0.080 0.000 1.099 220 L CA -0.233 54.569 54.840 -0.063 0.000 0.828 220 L CB 1.496 43.471 42.059 -0.140 0.000 1.150 220 L HN 0.405 nan 8.230 nan 0.000 0.442 221 V N 2.673 122.555 119.914 -0.054 0.000 2.483 221 V HA 0.384 4.504 4.120 0.000 0.000 0.297 221 V C 0.543 176.613 176.094 -0.039 0.000 1.027 221 V CA -0.703 61.568 62.300 -0.047 0.000 0.855 221 V CB 1.746 33.556 31.823 -0.021 0.000 0.995 221 V HN 0.867 nan 8.190 nan 0.000 0.424 222 G N 2.866 111.636 108.800 -0.050 0.000 2.358 222 G HA2 0.447 4.407 3.960 0.000 0.000 0.273 222 G HA3 0.447 4.407 3.960 0.000 0.000 0.273 222 G C 0.787 175.683 174.900 -0.005 0.000 1.215 222 G CA 0.369 45.452 45.100 -0.027 0.000 0.910 222 G HN 1.065 nan 8.290 nan 0.000 0.467 223 A N 2.111 124.937 122.820 0.011 0.000 2.178 223 A HA 0.602 4.922 4.320 0.000 0.000 0.211 223 A C 1.601 179.194 177.584 0.016 0.000 1.157 223 A CA 1.217 53.265 52.037 0.019 0.000 0.780 223 A CB -0.579 18.442 19.000 0.035 0.000 0.828 223 A HN 2.419 nan 8.150 nan 0.000 0.476 224 G N -0.726 108.084 108.800 0.017 0.000 2.756 224 G HA2 -0.129 3.831 3.960 0.000 0.000 0.678 224 G HA3 -0.129 3.831 3.960 0.000 0.000 0.678 224 G C -1.505 173.397 174.900 0.003 0.000 1.349 224 G CA -0.203 44.903 45.100 0.009 0.000 0.847 224 G HN 0.128 nan 8.290 nan 0.000 0.548 225 P HA 0.101 nan 4.420 nan 0.000 0.226 225 P C 1.358 178.622 177.300 -0.060 0.000 1.153 225 P CA 2.697 65.767 63.100 -0.050 0.000 0.777 225 P CB 0.258 31.892 31.700 -0.111 0.000 0.794 226 G N -0.822 107.941 108.800 -0.061 0.000 4.373 226 G HA2 -0.139 3.821 3.960 0.000 0.000 0.195 226 G HA3 -0.139 3.821 3.960 0.000 0.000 0.195 226 G C -0.400 174.483 174.900 -0.027 0.000 1.377 226 G CA -0.183 44.895 45.100 -0.036 0.000 0.858 226 G HN 0.288 nan 8.290 nan 0.000 0.307 227 D N 2.510 122.866 120.400 -0.074 0.000 2.455 227 D HA 0.372 5.012 4.640 0.000 0.000 0.265 227 D C 1.789 178.103 176.300 0.023 0.000 1.284 227 D CA 0.702 54.696 54.000 -0.011 0.000 0.944 227 D CB 1.152 41.928 40.800 -0.039 0.000 1.121 227 D HN 0.493 nan 8.370 nan 0.000 0.525 228 A N 3.826 126.672 122.820 0.043 0.000 2.084 228 A HA -0.139 4.181 4.320 0.000 0.000 0.221 228 A C 2.077 179.689 177.584 0.047 0.000 1.161 228 A CA 1.754 53.815 52.037 0.040 0.000 0.653 228 A CB -0.449 18.576 19.000 0.042 0.000 0.802 228 A HN 0.655 nan 8.150 nan 0.000 0.457 229 G N -0.649 108.192 108.800 0.069 0.000 2.484 229 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 229 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 229 G C 1.202 176.143 174.900 0.068 0.000 1.130 229 G CA 0.686 45.832 45.100 0.077 0.000 0.784 229 G HN 0.491 nan 8.290 nan 0.000 0.543 230 L N 0.317 121.576 121.223 0.061 0.000 2.612 230 L HA 0.351 4.691 4.340 0.000 0.000 0.230 230 L C 0.950 177.837 176.870 0.028 0.000 1.140 230 L CA -0.356 54.513 54.840 0.049 0.000 0.896 230 L CB -0.119 41.958 42.059 0.031 0.000 1.065 230 L HN 0.144 nan 8.230 nan 0.000 0.447 231 L N 0.931 122.169 121.223 0.025 0.000 2.417 231 L HA 0.207 4.547 4.340 0.000 0.000 0.268 231 L C 0.778 177.655 176.870 0.013 0.000 1.158 231 L CA -0.244 54.605 54.840 0.015 0.000 0.819 231 L CB 1.426 43.493 42.059 0.014 0.000 1.112 231 L HN 0.182 nan 8.230 nan 0.000 0.458 232 T N 0.976 115.533 114.554 0.005 0.000 2.828 232 T HA 0.203 4.554 4.350 0.000 0.000 0.290 232 T C 1.473 176.174 174.700 0.001 0.000 1.019 232 T CA -0.771 61.330 62.100 0.002 0.000 1.031 232 T CB 0.997 69.863 68.868 -0.005 0.000 1.001 232 T HN 0.589 nan 8.240 nan 0.000 0.531 233 L N 0.324 121.546 121.223 -0.000 0.000 2.017 233 L HA -0.074 4.266 4.340 0.000 0.000 0.208 233 L C 2.990 179.858 176.870 -0.004 0.000 1.073 233 L CA 1.730 56.569 54.840 -0.001 0.000 0.745 233 L CB -0.636 41.421 42.059 -0.002 0.000 0.894 233 L HN 0.827 nan 8.230 nan 0.000 0.432 234 K N 0.139 120.535 120.400 -0.007 0.000 2.103 234 K HA -0.155 4.165 4.320 0.000 0.000 0.207 234 K C 2.007 178.601 176.600 -0.010 0.000 1.048 234 K CA 1.367 57.648 56.287 -0.009 0.000 0.930 234 K CB -0.238 32.254 32.500 -0.013 0.000 0.716 234 K HN 0.353 nan 8.250 nan 0.000 0.444 235 G N 1.351 110.145 108.800 -0.010 0.000 2.404 235 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 235 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 235 G C 1.364 176.260 174.900 -0.007 0.000 1.174 235 G CA 0.770 45.864 45.100 -0.010 0.000 0.780 235 G HN 0.307 nan 8.290 nan 0.000 0.537 236 L N 0.532 121.752 121.223 -0.004 0.000 2.042 236 L HA -0.118 4.222 4.340 0.000 0.000 0.210 236 L C 2.769 179.634 176.870 -0.007 0.000 1.076 236 L CA 2.681 57.518 54.840 -0.004 0.000 0.749 236 L CB -0.695 41.363 42.059 -0.002 0.000 0.893 236 L HN 0.417 nan 8.230 nan 0.000 0.432 237 Q N -1.267 118.529 119.800 -0.007 0.000 2.096 237 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 237 Q C 2.104 178.100 176.000 -0.006 0.000 0.982 237 Q CA 1.928 57.727 55.803 -0.007 0.000 0.850 237 Q CB -0.109 28.626 28.738 -0.005 0.000 0.901 237 Q HN 0.638 nan 8.270 nan 0.000 0.422 238 Q N 0.454 120.250 119.800 -0.006 0.000 2.050 238 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 238 Q C 2.243 178.240 176.000 -0.005 0.000 0.980 238 Q CA 1.639 57.440 55.803 -0.005 0.000 0.840 238 Q CB -0.379 28.356 28.738 -0.005 0.000 0.898 238 Q HN 0.703 nan 8.270 nan 0.000 0.424 239 I N -2.164 118.401 120.570 -0.009 0.000 3.111 239 I HA -0.069 4.101 4.170 0.000 0.000 0.272 239 I C 1.609 177.715 176.117 -0.017 0.000 1.268 239 I CA 0.704 61.996 61.300 -0.014 0.000 1.467 239 I CB -0.131 37.858 38.000 -0.017 0.000 1.087 239 I HN -0.056 nan 8.210 nan 0.000 0.467 240 Q N 1.848 121.639 119.800 -0.015 0.000 2.389 240 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 240 Q C 1.170 177.160 176.000 -0.017 0.000 0.944 240 Q CA 0.900 56.691 55.803 -0.018 0.000 0.908 240 Q CB 0.292 29.019 28.738 -0.018 0.000 1.002 240 Q HN 0.852 nan 8.270 nan 0.000 0.493 241 Q N -1.765 118.030 119.800 -0.009 0.000 2.055 241 Q HA 0.515 4.855 4.340 0.000 0.000 0.226 241 Q C -0.310 175.692 176.000 0.003 0.000 0.805 241 Q CA -0.283 55.518 55.803 -0.003 0.000 1.072 241 Q CB 0.743 29.484 28.738 0.004 0.000 1.219 241 Q HN -0.015 nan 8.270 nan 0.000 0.451 242 A N 0.739 123.559 122.820 -0.001 0.000 2.316 242 A HA 0.327 4.647 4.320 0.000 0.000 0.284 242 A C 0.167 177.754 177.584 0.005 0.000 1.115 242 A CA -0.353 51.686 52.037 0.004 0.000 0.812 242 A CB 0.593 19.595 19.000 0.003 0.000 1.064 242 A HN 0.224 nan 8.150 nan 0.000 0.489 243 D N 0.280 120.687 120.400 0.011 0.000 2.213 243 D HA 0.088 4.728 4.640 0.000 0.000 0.205 243 D C 0.208 176.516 176.300 0.015 0.000 0.961 243 D CA 1.308 55.316 54.000 0.013 0.000 0.853 243 D CB 0.312 41.123 40.800 0.018 0.000 0.967 243 D HN 0.485 nan 8.370 nan 0.000 0.496 244 I N 0.637 121.218 120.570 0.019 0.000 2.607 244 I HA 0.206 4.376 4.170 0.000 0.000 0.290 244 I C -1.776 174.360 176.117 0.032 0.000 1.129 244 I CA -0.685 60.631 61.300 0.027 0.000 1.042 244 I CB 2.428 40.449 38.000 0.035 0.000 1.242 244 I HN -0.407 nan 8.210 nan 0.000 0.421 245 V N 7.600 127.537 119.914 0.038 0.000 2.444 245 V HA 0.357 4.477 4.120 0.000 0.000 0.294 245 V C -0.368 175.806 176.094 0.134 0.000 1.022 245 V CA -0.634 61.696 62.300 0.051 0.000 0.850 245 V CB 1.807 33.630 31.823 0.000 0.000 0.992 245 V HN 0.438 nan 8.190 nan 0.000 0.426 246 V N 6.957 126.951 119.914 0.133 0.000 2.304 246 V HA 0.356 4.476 4.120 0.000 0.000 0.262 246 V C -0.353 175.847 176.094 0.177 0.000 1.061 246 V CA -0.481 61.910 62.300 0.151 0.000 0.872 246 V CB -0.282 31.576 31.823 0.057 0.000 1.077 246 V HN 0.827 nan 8.190 nan 0.000 0.480 247 Y N 2.099 122.379 120.300 -0.033 0.000 2.487 247 Y HA 0.858 5.408 4.550 0.000 0.000 0.337 247 Y C 0.020 175.808 175.900 -0.187 0.000 1.076 247 Y CA -1.319 56.750 58.100 -0.052 0.000 1.115 247 Y CB 1.343 39.816 38.460 0.023 0.000 1.235 247 Y HN 0.628 nan 8.280 nan 0.000 0.468 248 D N 0.695 120.917 120.400 -0.298 0.000 2.595 248 D HA 0.252 4.892 4.640 0.000 0.000 0.268 248 D C 0.636 176.769 176.300 -0.278 0.000 1.181 248 D CA -1.123 52.547 54.000 -0.550 0.000 1.085 248 D CB 0.852 41.467 40.800 -0.309 0.000 1.186 248 D HN 0.640 nan 8.370 nan 0.000 0.621 249 R N -0.892 119.523 120.500 -0.143 0.000 2.313 249 R HA 0.156 4.496 4.340 0.000 0.000 0.199 249 R C 0.788 177.157 176.300 0.114 0.000 0.958 249 R CA 0.310 56.505 56.100 0.159 0.000 1.047 249 R CB -0.321 30.125 30.300 0.243 0.000 0.955 249 R HN 0.498 nan 8.270 nan 0.000 0.481 250 L N 0.762 122.022 121.223 0.060 0.000 2.611 250 L HA 0.178 4.518 4.340 0.000 0.000 0.229 250 L C -0.324 176.594 176.870 0.080 0.000 1.137 250 L CA -0.215 54.664 54.840 0.065 0.000 0.901 250 L CB 1.062 43.150 42.059 0.049 0.000 1.098 250 L HN -0.105 nan 8.230 nan 0.000 0.456 251 V N -0.363 119.623 119.914 0.120 0.000 2.318 251 V HA 0.193 4.313 4.120 0.000 0.000 0.271 251 V C 0.627 176.809 176.094 0.148 0.000 1.030 251 V CA -0.361 62.022 62.300 0.137 0.000 0.844 251 V CB 1.193 33.136 31.823 0.200 0.000 1.015 251 V HN 0.116 nan 8.190 nan 0.000 0.460 252 S N 3.543 119.300 115.700 0.096 0.000 2.560 252 S HA 0.001 4.471 4.470 0.000 0.000 0.284 252 S C 1.133 175.783 174.600 0.084 0.000 1.327 252 S CA -0.402 57.849 58.200 0.084 0.000 1.055 252 S CB 0.478 63.711 63.200 0.054 0.000 0.868 252 S HN 0.810 nan 8.310 nan 0.000 0.506 253 D N 2.783 123.233 120.400 0.084 0.000 2.149 253 D HA -0.147 4.493 4.640 0.000 0.000 0.194 253 D C 1.323 177.647 176.300 0.039 0.000 1.001 253 D CA 1.479 55.518 54.000 0.065 0.000 0.849 253 D CB -0.315 40.521 40.800 0.060 0.000 0.939 253 D HN 0.567 nan 8.370 nan 0.000 0.449 254 D N 0.226 120.652 120.400 0.042 0.000 2.116 254 D HA -0.128 4.512 4.640 0.000 0.000 0.193 254 D C 2.194 178.510 176.300 0.026 0.000 0.998 254 D CA 0.526 54.547 54.000 0.036 0.000 0.836 254 D CB -0.286 40.541 40.800 0.045 0.000 0.951 254 D HN 0.270 nan 8.370 nan 0.000 0.449 255 I N 0.027 120.615 120.570 0.030 0.000 2.252 255 I HA -0.221 3.949 4.170 0.000 0.000 0.245 255 I C 2.076 178.193 176.117 -0.000 0.000 1.102 255 I CA 0.654 61.967 61.300 0.020 0.000 1.385 255 I CB -0.080 37.939 38.000 0.031 0.000 1.064 255 I HN 0.035 nan 8.210 nan 0.000 0.414 256 M N 0.190 119.786 119.600 -0.006 0.000 2.213 256 M HA -0.170 4.310 4.480 0.000 0.000 0.263 256 M C 1.678 177.943 176.300 -0.059 0.000 1.062 256 M CA 1.456 56.716 55.300 -0.065 0.000 1.105 256 M CB -1.407 31.139 32.600 -0.089 0.000 1.385 256 M HN 0.266 nan 8.290 nan 0.000 0.417 257 N N 0.419 119.104 118.700 -0.025 0.000 2.573 257 N HA -0.032 4.708 4.740 0.000 0.000 0.187 257 N C 1.487 176.986 175.510 -0.018 0.000 1.107 257 N CA 0.739 53.778 53.050 -0.018 0.000 0.918 257 N CB -0.081 38.406 38.487 0.000 0.000 0.966 257 N HN 0.421 nan 8.380 nan 0.000 0.448 258 L N 0.163 121.374 121.223 -0.020 0.000 2.585 258 L HA 0.152 4.492 4.340 0.000 0.000 0.226 258 L C 0.276 177.130 176.870 -0.027 0.000 1.113 258 L CA -0.056 54.774 54.840 -0.016 0.000 0.876 258 L CB 0.341 42.396 42.059 -0.007 0.000 1.072 258 L HN -0.172 nan 8.230 nan 0.000 0.468 259 V N 0.574 120.462 119.914 -0.042 0.000 2.924 259 V HA 0.032 4.152 4.120 0.000 0.000 0.305 259 V C 0.968 177.037 176.094 -0.042 0.000 1.073 259 V CA -0.507 61.764 62.300 -0.049 0.000 1.098 259 V CB 0.945 32.718 31.823 -0.082 0.000 1.000 259 V HN 0.320 nan 8.190 nan 0.000 0.484 260 R N 2.845 123.323 120.500 -0.036 0.000 2.523 260 R HA -0.021 4.319 4.340 0.000 0.000 0.281 260 R C 1.351 177.630 176.300 -0.036 0.000 0.969 260 R CA 0.224 56.305 56.100 -0.033 0.000 1.093 260 R CB 0.227 30.512 30.300 -0.026 0.000 0.917 260 R HN 0.633 nan 8.270 nan 0.000 0.408 261 R N 1.748 122.227 120.500 -0.035 0.000 2.115 261 R HA -0.098 4.242 4.340 0.000 0.000 0.230 261 R C 0.472 176.756 176.300 -0.027 0.000 1.111 261 R CA 1.565 57.646 56.100 -0.032 0.000 0.976 261 R CB 0.008 30.290 30.300 -0.031 0.000 0.870 261 R HN 0.709 nan 8.270 nan 0.000 0.445 262 D N 0.080 120.464 120.400 -0.027 0.000 2.690 262 D HA 0.157 4.797 4.640 0.000 0.000 0.236 262 D C -0.438 175.854 176.300 -0.013 0.000 1.218 262 D CA -0.097 53.892 54.000 -0.020 0.000 0.829 262 D CB 0.209 40.995 40.800 -0.023 0.000 1.009 262 D HN 0.023 nan 8.370 nan 0.000 0.482 263 A N 0.196 123.006 122.820 -0.015 0.000 2.355 263 A HA 0.442 4.762 4.320 0.000 0.000 0.324 263 A C -0.267 177.315 177.584 -0.003 0.000 1.117 263 A CA -0.831 51.200 52.037 -0.009 0.000 0.785 263 A CB 1.322 20.312 19.000 -0.016 0.000 1.254 263 A HN 0.033 nan 8.150 nan 0.000 0.453 264 D N 0.776 121.183 120.400 0.011 0.000 2.372 264 D HA 0.356 4.997 4.640 0.000 0.000 0.243 264 D C -0.287 176.033 176.300 0.035 0.000 1.121 264 D CA 0.516 54.532 54.000 0.027 0.000 0.898 264 D CB 0.767 41.589 40.800 0.036 0.000 1.202 264 D HN 0.430 nan 8.370 nan 0.000 0.428 265 R N 0.786 121.325 120.500 0.065 0.000 2.500 265 R HA 0.404 4.745 4.340 0.000 0.000 0.299 265 R C -1.124 175.339 176.300 0.271 0.000 1.038 265 R CA -0.713 55.456 56.100 0.114 0.000 0.903 265 R CB 1.738 32.036 30.300 -0.003 0.000 1.177 265 R HN 0.111 nan 8.270 nan 0.000 0.455 266 V N 4.132 124.233 119.914 0.312 0.000 2.370 266 V HA 0.305 4.426 4.120 0.000 0.000 0.279 266 V C -0.352 175.892 176.094 0.250 0.000 1.029 266 V CA -0.701 61.753 62.300 0.256 0.000 0.870 266 V CB 1.026 32.928 31.823 0.130 0.000 0.984 266 V HN 0.563 nan 8.190 nan 0.000 0.451 267 F N 5.195 125.139 119.950 -0.010 0.000 2.424 267 F HA 0.468 4.995 4.527 0.000 0.000 0.356 267 F C 0.411 176.081 175.800 -0.218 0.000 1.110 267 F CA -0.110 57.660 58.000 -0.384 0.000 1.161 267 F CB 1.206 40.016 39.000 -0.317 0.000 1.115 267 F HN 0.265 nan 8.300 nan 0.000 0.507 268 V N 7.275 126.667 119.914 -0.870 0.000 2.412 268 V HA 0.511 4.631 4.120 0.000 0.000 0.270 268 V C 0.429 176.113 176.094 -0.683 0.000 1.169 268 V CA 0.400 62.379 62.300 -0.535 0.000 1.319 268 V CB -0.522 31.110 31.823 -0.318 0.000 1.467 268 V HN 1.006 nan 8.190 nan 0.000 0.535 269 G N 1.075 109.426 108.800 -0.747 0.000 2.772 269 G HA2 0.353 4.313 3.960 0.000 0.000 0.284 269 G HA3 0.353 4.313 3.960 0.000 0.000 0.284 269 G C -0.583 174.482 174.900 0.274 0.000 1.217 269 G CA -0.810 44.106 45.100 -0.306 0.000 0.831 269 G HN 0.296 nan 8.290 nan 0.000 0.523 270 K N 1.162 121.767 120.400 0.341 0.000 3.256 270 K HA 0.135 4.455 4.320 0.000 0.000 0.285 270 K C 1.037 177.755 176.600 0.197 0.000 1.086 270 K CA 0.015 56.445 56.287 0.239 0.000 1.125 270 K CB 0.002 32.602 32.500 0.167 0.000 1.292 270 K HN 0.241 nan 8.250 nan 0.000 0.312 276 C N 1.764 121.208 119.300 0.240 0.000 2.507 276 C HA 0.531 4.991 4.460 0.000 0.000 0.301 276 C C 0.363 175.355 174.990 0.004 0.000 1.351 276 C CA -0.238 58.844 59.018 0.106 0.000 1.650 276 C CB -2.233 25.578 27.740 0.118 0.000 1.676 276 C HN 1.117 nan 8.230 nan 0.000 0.594 277 V N -3.829 116.063 119.914 -0.037 0.000 4.190 277 V HA -0.103 4.017 4.120 0.000 0.000 0.437 277 V C -2.205 173.866 176.094 -0.038 0.000 0.680 277 V CA -0.541 61.715 62.300 -0.075 0.000 1.799 277 V CB -2.475 29.311 31.823 -0.061 0.000 2.188 277 V HN 0.428 nan 8.190 nan 0.000 0.488 278 P HA 0.025 nan 4.420 nan 0.000 0.268 278 P C 1.164 178.462 177.300 -0.003 0.000 1.189 278 P CA 0.490 63.599 63.100 0.016 0.000 0.771 278 P CB 0.470 32.173 31.700 0.006 0.000 0.822 279 Q N 2.126 121.934 119.800 0.013 0.000 2.124 279 Q HA -0.285 4.055 4.340 0.000 0.000 0.215 279 Q C 1.636 177.632 176.000 -0.006 0.000 1.015 279 Q CA 2.140 57.944 55.803 0.001 0.000 0.890 279 Q CB -0.722 28.019 28.738 0.005 0.000 0.966 279 Q HN 0.553 nan 8.270 nan 0.000 0.412 280 E N -0.547 119.651 120.200 -0.003 0.000 2.204 280 E HA -0.195 4.155 4.350 0.000 0.000 0.195 280 E C 1.815 178.408 176.600 -0.012 0.000 0.990 280 E CA 0.930 57.326 56.400 -0.007 0.000 0.821 280 E CB -0.064 29.634 29.700 -0.004 0.000 0.750 280 E HN 0.485 nan 8.360 nan 0.000 0.477 281 E N 0.487 120.675 120.200 -0.019 0.000 2.216 281 E HA -0.122 4.228 4.350 0.000 0.000 0.192 281 E C 1.867 178.454 176.600 -0.021 0.000 0.988 281 E CA 0.398 56.785 56.400 -0.022 0.000 0.834 281 E CB 0.150 29.829 29.700 -0.036 0.000 0.772 281 E HN 0.235 nan 8.360 nan 0.000 0.479 282 I N 1.043 121.599 120.570 -0.025 0.000 2.233 282 I HA -0.231 3.939 4.170 0.000 0.000 0.243 282 I C 2.070 178.177 176.117 -0.017 0.000 1.093 282 I CA 0.524 61.808 61.300 -0.028 0.000 1.380 282 I CB -0.469 37.508 38.000 -0.037 0.000 1.067 282 I HN 0.081 nan 8.210 nan 0.000 0.413 283 N N 1.029 119.720 118.700 -0.015 0.000 2.018 283 N HA -0.223 4.517 4.740 0.000 0.000 0.196 283 N C 1.871 177.377 175.510 -0.007 0.000 1.043 283 N CA 1.398 54.440 53.050 -0.012 0.000 0.856 283 N CB -0.589 37.891 38.487 -0.012 0.000 1.042 283 N HN 0.359 nan 8.380 nan 0.000 0.423 284 Q N 0.871 120.668 119.800 -0.005 0.000 2.096 284 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 284 Q C 2.396 178.396 176.000 0.001 0.000 0.993 284 Q CA 0.986 56.789 55.803 -0.001 0.000 0.862 284 Q CB -0.668 28.069 28.738 -0.002 0.000 0.915 284 Q HN 0.522 nan 8.270 nan 0.000 0.416 285 I N 0.489 121.059 120.570 0.001 0.000 2.118 285 I HA -0.347 3.823 4.170 0.000 0.000 0.241 285 I C 2.429 178.552 176.117 0.011 0.000 1.070 285 I CA 1.148 62.452 61.300 0.007 0.000 1.327 285 I CB -0.585 37.418 38.000 0.006 0.000 1.034 285 I HN 0.157 nan 8.210 nan 0.000 0.405 286 L N 0.705 121.933 121.223 0.008 0.000 1.951 286 L HA -0.267 4.073 4.340 0.000 0.000 0.222 286 L C 2.710 179.589 176.870 0.016 0.000 1.078 286 L CA 2.030 56.878 54.840 0.013 0.000 0.778 286 L CB -0.999 41.064 42.059 0.007 0.000 0.893 286 L HN 0.356 nan 8.230 nan 0.000 0.436 287 L N -2.221 119.009 121.223 0.012 0.000 2.187 287 L HA -0.200 4.140 4.340 0.000 0.000 0.213 287 L C 2.606 179.483 176.870 0.011 0.000 1.100 287 L CA 1.314 56.162 54.840 0.013 0.000 0.765 287 L CB -0.685 41.378 42.059 0.007 0.000 0.904 287 L HN 0.159 nan 8.230 nan 0.000 0.437 288 R N 0.086 120.592 120.500 0.011 0.000 2.075 288 R HA -0.069 4.271 4.340 0.000 0.000 0.232 288 R C 2.395 178.704 176.300 0.016 0.000 1.126 288 R CA 1.308 57.415 56.100 0.011 0.000 0.963 288 R CB -0.148 30.158 30.300 0.011 0.000 0.858 288 R HN 0.411 nan 8.270 nan 0.000 0.435 289 E N 0.295 120.506 120.200 0.018 0.000 2.150 289 E HA -0.104 4.246 4.350 0.000 0.000 0.193 289 E C 1.859 178.471 176.600 0.021 0.000 0.985 289 E CA 1.186 57.599 56.400 0.021 0.000 0.814 289 E CB -0.048 29.667 29.700 0.025 0.000 0.752 289 E HN 0.325 nan 8.360 nan 0.000 0.466 290 A N 0.934 123.766 122.820 0.020 0.000 1.897 290 A HA -0.178 4.142 4.320 0.000 0.000 0.215 290 A C 2.136 179.726 177.584 0.010 0.000 1.181 290 A CA 1.198 53.246 52.037 0.018 0.000 0.620 290 A CB -0.439 18.577 19.000 0.027 0.000 0.821 290 A HN 0.158 nan 8.150 nan 0.000 0.443 291 Q N 0.027 119.834 119.800 0.012 0.000 2.133 291 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 291 Q C 1.438 177.449 176.000 0.018 0.000 0.991 291 Q CA 1.964 57.773 55.803 0.010 0.000 0.867 291 Q CB -0.220 28.524 28.738 0.010 0.000 0.911 291 Q HN 0.621 nan 8.270 nan 0.000 0.417 292 K N -0.702 119.710 120.400 0.021 0.000 2.616 292 K HA 0.008 4.328 4.320 0.000 0.000 0.192 292 K C 0.756 177.374 176.600 0.030 0.000 1.031 292 K CA 0.481 56.784 56.287 0.028 0.000 1.004 292 K CB 0.025 32.541 32.500 0.026 0.000 0.810 292 K HN 0.409 nan 8.250 nan 0.000 0.497 293 G N 1.913 110.724 108.800 0.019 0.000 2.153 293 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 293 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 293 G C -0.167 174.741 174.900 0.013 0.000 0.994 293 G CA 0.165 45.272 45.100 0.011 0.000 0.698 293 G HN 0.290 nan 8.290 nan 0.000 0.521 294 K N -0.646 119.764 120.400 0.016 0.000 2.090 294 K HA 0.494 4.814 4.320 0.000 0.000 0.250 294 K C 0.587 177.196 176.600 0.015 0.000 1.004 294 K CA -0.808 55.490 56.287 0.018 0.000 0.919 294 K CB 0.886 33.399 32.500 0.022 0.000 1.045 294 K HN 0.115 nan 8.250 nan 0.000 0.471 295 R N 1.734 122.244 120.500 0.016 0.000 2.287 295 R HA 0.180 4.520 4.340 0.000 0.000 0.327 295 R C -0.853 175.458 176.300 0.020 0.000 1.109 295 R CA -0.323 55.787 56.100 0.015 0.000 1.013 295 R CB 0.375 30.683 30.300 0.013 0.000 1.126 295 R HN 0.263 nan 8.270 nan 0.000 0.503 296 V N 4.082 124.011 119.914 0.024 0.000 2.607 296 V HA 0.322 4.442 4.120 0.000 0.000 0.289 296 V C 0.011 176.122 176.094 0.028 0.000 1.053 296 V CA -0.580 61.737 62.300 0.028 0.000 0.996 296 V CB 1.850 33.692 31.823 0.031 0.000 0.995 296 V HN 0.323 nan 8.190 nan 0.000 0.476 297 V N 4.371 124.302 119.914 0.027 0.000 2.524 297 V HA 0.431 4.551 4.120 0.000 0.000 0.297 297 V C -0.216 175.896 176.094 0.030 0.000 1.035 297 V CA -0.792 61.522 62.300 0.024 0.000 0.867 297 V CB 1.799 33.632 31.823 0.016 0.000 1.004 297 V HN 0.846 nan 8.190 nan 0.000 0.426 298 R N 4.925 125.438 120.500 0.022 0.000 2.235 298 R HA 0.444 4.784 4.340 0.000 0.000 0.338 298 R C -0.942 175.370 176.300 0.020 0.000 1.087 298 R CA -0.081 56.032 56.100 0.021 0.000 0.948 298 R CB 0.241 30.545 30.300 0.007 0.000 1.099 298 R HN 0.729 nan 8.270 nan 0.000 0.483 299 L N 5.375 126.626 121.223 0.046 0.000 2.278 299 L HA 0.332 4.672 4.340 0.000 0.000 0.287 299 L C -0.177 176.721 176.870 0.047 0.000 1.072 299 L CA 0.008 54.878 54.840 0.051 0.000 0.819 299 L CB 0.528 42.640 42.059 0.088 0.000 1.176 299 L HN 0.603 nan 8.230 nan 0.000 0.435 300 K N 3.060 123.476 120.400 0.026 0.000 2.375 300 K HA 0.477 4.797 4.320 0.000 0.000 0.249 300 K C -0.004 176.617 176.600 0.035 0.000 0.942 300 K CA -0.820 55.481 56.287 0.024 0.000 0.806 300 K CB 2.003 34.511 32.500 0.014 0.000 1.227 300 K HN 0.610 nan 8.250 nan 0.000 0.430 301 G N 0.471 109.298 108.800 0.045 0.000 2.614 301 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 301 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 301 G C 0.698 175.637 174.900 0.066 0.000 1.240 301 G CA 0.498 45.631 45.100 0.055 0.000 0.842 301 G HN 0.773 nan 8.290 nan 0.000 0.584 302 G N 0.914 109.754 108.800 0.066 0.000 2.622 302 G HA2 -0.272 3.688 3.960 0.000 0.000 0.307 302 G HA3 -0.272 3.688 3.960 0.000 0.000 0.307 302 G C 0.063 174.997 174.900 0.057 0.000 1.226 302 G CA 0.988 46.139 45.100 0.085 0.000 0.997 302 G HN 1.141 nan 8.290 nan 0.000 0.551 303 D N 1.229 121.668 120.400 0.064 0.000 2.408 303 D HA 0.580 5.220 4.640 0.000 0.000 0.243 303 D C -0.417 175.893 176.300 0.016 0.000 1.075 303 D CA -1.520 52.492 54.000 0.020 0.000 0.832 303 D CB 1.782 42.597 40.800 0.025 0.000 1.162 303 D HN 0.101 nan 8.370 nan 0.000 0.515 304 P HA -0.151 nan 4.420 nan 0.000 0.218 304 P C 1.170 178.568 177.300 0.165 0.000 1.146 304 P CA 1.142 64.237 63.100 -0.008 0.000 0.813 304 P CB 0.083 31.701 31.700 -0.137 0.000 0.778 305 F N -0.978 118.928 119.950 -0.074 0.000 2.754 305 F HA 0.207 4.734 4.527 0.000 0.000 0.297 305 F C 1.417 177.092 175.800 -0.209 0.000 1.122 305 F CA -0.300 57.628 58.000 -0.120 0.000 1.400 305 F CB 0.433 39.374 39.000 -0.097 0.000 1.117 305 F HN -0.268 nan 8.300 nan 0.000 0.587 306 I N 1.420 121.968 120.570 -0.036 0.000 2.347 306 I HA 0.117 4.288 4.170 0.000 0.000 0.283 306 I C -0.976 175.000 176.117 -0.234 0.000 1.058 306 I CA -0.638 60.481 61.300 -0.302 0.000 1.202 306 I CB 0.007 37.892 38.000 -0.193 0.000 1.386 306 I HN -0.009 nan 8.210 nan 0.000 0.475 307 F N 3.676 123.538 119.950 -0.148 0.000 2.336 307 F HA -0.135 4.392 4.527 0.000 0.000 0.260 307 F C 0.750 176.518 175.800 -0.053 0.000 1.047 307 F CA 0.512 58.434 58.000 -0.129 0.000 0.990 307 F CB -1.547 37.322 39.000 -0.218 0.000 1.237 307 F HN 0.594 nan 8.300 nan 0.000 0.802 308 G N 1.542 110.411 108.800 0.115 0.000 2.667 308 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 308 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 308 G C -0.611 174.328 174.900 0.066 0.000 1.467 308 G CA -1.417 43.736 45.100 0.089 0.000 0.852 308 G HN 0.342 nan 8.290 nan 0.000 0.521 309 R N 1.134 121.662 120.500 0.047 0.000 3.732 309 R HA 0.213 4.553 4.340 0.000 0.000 0.258 309 R C 1.985 178.308 176.300 0.039 0.000 1.661 309 R CA 0.333 56.448 56.100 0.025 0.000 1.424 309 R CB 0.343 30.650 30.300 0.012 0.000 1.308 309 R HN 0.653 nan 8.270 nan 0.000 0.634 310 G N 0.865 109.726 108.800 0.102 0.000 2.553 310 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 310 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 310 G C 1.460 176.471 174.900 0.184 0.000 1.195 310 G CA 1.042 46.262 45.100 0.201 0.000 0.779 310 G HN 0.515 nan 8.290 nan 0.000 0.577 311 G N 0.419 109.257 108.800 0.063 0.000 2.476 311 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 311 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 311 G C 1.616 176.466 174.900 -0.082 0.000 1.164 311 G CA 1.265 46.300 45.100 -0.108 0.000 0.768 311 G HN 0.542 nan 8.290 nan 0.000 0.560 312 E N 0.427 120.591 120.200 -0.061 0.000 2.114 312 E HA -0.177 4.173 4.350 0.000 0.000 0.199 312 E C 2.382 178.953 176.600 -0.049 0.000 1.008 312 E CA 1.304 57.673 56.400 -0.052 0.000 0.810 312 E CB -0.123 29.558 29.700 -0.032 0.000 0.739 312 E HN 0.607 nan 8.360 nan 0.000 0.456 313 E N -0.232 119.947 120.200 -0.034 0.000 2.418 313 E HA -0.102 4.248 4.350 0.000 0.000 0.197 313 E C 1.690 178.237 176.600 -0.089 0.000 1.026 313 E CA 0.459 56.835 56.400 -0.041 0.000 0.862 313 E CB 0.200 29.889 29.700 -0.017 0.000 0.799 313 E HN 0.317 nan 8.360 nan 0.000 0.518 314 L N 0.025 121.163 121.223 -0.141 0.000 2.577 314 L HA 0.039 4.379 4.340 0.000 0.000 0.225 314 L C 1.795 178.480 176.870 -0.309 0.000 1.053 314 L CA 0.053 54.700 54.840 -0.321 0.000 0.866 314 L CB -0.060 41.722 42.059 -0.462 0.000 1.132 314 L HN 0.035 nan 8.230 nan 0.000 0.486 315 E N 1.306 121.394 120.200 -0.187 0.000 2.413 315 E HA -0.161 4.190 4.350 0.000 0.000 0.210 315 E C 0.741 177.307 176.600 -0.057 0.000 1.273 315 E CA 1.268 57.595 56.400 -0.122 0.000 1.009 315 E CB -0.464 29.178 29.700 -0.096 0.000 1.008 315 E HN 0.584 nan 8.360 nan 0.000 0.543 316 T N -3.953 110.575 114.554 -0.044 0.000 3.177 316 T HA 0.129 4.479 4.350 0.000 0.000 0.267 316 T C 1.445 176.189 174.700 0.073 0.000 0.858 316 T CA -0.372 61.756 62.100 0.047 0.000 0.846 316 T CB -0.524 68.372 68.868 0.046 0.000 1.256 316 T HN 0.153 nan 8.240 nan 0.000 0.601 317 L N 0.953 122.186 121.223 0.017 0.000 2.191 317 L HA 0.026 4.366 4.340 0.000 0.000 0.212 317 L C 2.896 179.888 176.870 0.204 0.000 1.103 317 L CA 1.111 56.005 54.840 0.090 0.000 0.769 317 L CB -0.609 41.499 42.059 0.081 0.000 0.908 317 L HN 0.503 nan 8.230 nan 0.000 0.438 318 C N -0.728 118.727 119.300 0.257 0.000 2.467 318 C HA -0.140 4.320 4.460 0.000 0.000 0.279 318 C C 2.865 177.972 174.990 0.196 0.000 1.347 318 C CA 0.676 59.859 59.018 0.275 0.000 1.748 318 C CB -0.759 27.158 27.740 0.296 0.000 1.977 318 C HN 0.651 nan 8.230 nan 0.000 0.501 319 H N 0.738 119.851 119.070 0.072 0.000 2.495 319 H HA 0.169 4.725 4.556 0.000 0.000 0.287 319 H C 1.879 177.233 175.328 0.043 0.000 1.033 319 H CA 1.775 57.849 56.048 0.044 0.000 1.307 319 H CB -0.140 29.638 29.762 0.026 0.000 1.401 319 H HN 0.443 nan 8.280 nan 0.000 0.555 320 A N -0.633 122.156 122.820 -0.052 0.000 2.275 320 A HA 0.366 4.686 4.320 0.000 0.000 0.212 320 A C 1.938 179.502 177.584 -0.034 0.000 1.201 320 A CA 0.584 52.552 52.037 -0.115 0.000 0.843 320 A CB -0.741 18.225 19.000 -0.057 0.000 0.873 320 A HN 0.689 nan 8.150 nan 0.000 0.492 321 G N -0.484 108.327 108.800 0.020 0.000 2.168 321 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 321 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 321 G C 0.070 174.982 174.900 0.020 0.000 0.997 321 G CA 0.542 45.654 45.100 0.021 0.000 0.708 321 G HN 0.503 nan 8.290 nan 0.000 0.520 322 I N 1.237 121.846 120.570 0.064 0.000 2.315 322 I HA 0.268 4.438 4.170 0.000 0.000 0.291 322 I C -1.967 174.217 176.117 0.113 0.000 1.006 322 I CA -2.393 58.950 61.300 0.072 0.000 1.265 322 I CB 1.660 39.712 38.000 0.086 0.000 1.387 322 I HN -0.146 nan 8.210 nan 0.000 0.475 323 P HA 0.159 nan 4.420 nan 0.000 0.268 323 P C -1.038 176.266 177.300 0.006 0.000 1.205 323 P CA 0.212 63.248 63.100 -0.106 0.000 0.771 323 P CB 0.380 32.017 31.700 -0.103 0.000 0.858 324 F N -0.735 119.213 119.950 -0.003 0.000 2.711 324 F HA 0.839 5.366 4.527 0.000 0.000 0.313 324 F C -0.858 174.940 175.800 -0.003 0.000 1.141 324 F CA -1.148 56.852 58.000 -0.001 0.000 0.941 324 F CB 1.095 40.103 39.000 0.013 0.000 1.349 324 F HN 0.372 nan 8.300 nan 0.000 0.464 325 S N 0.146 116.014 115.700 0.280 0.000 2.595 325 S HA 0.796 5.266 4.470 0.000 0.000 0.270 325 S C -2.206 172.454 174.600 0.100 0.000 1.145 325 S CA -0.720 57.573 58.200 0.155 0.000 0.825 325 S CB 1.321 64.534 63.200 0.022 0.000 1.107 325 S HN 1.111 nan 8.310 nan 0.000 0.461 326 V N 1.045 120.964 119.914 0.009 0.000 2.680 326 V HA 0.752 4.872 4.120 0.000 0.000 0.309 326 V C -0.796 175.219 176.094 -0.132 0.000 1.052 326 V CA -0.724 61.490 62.300 -0.143 0.000 0.908 326 V CB 1.770 33.363 31.823 -0.383 0.000 1.001 326 V HN 0.848 nan 8.190 nan 0.000 0.431 327 V N 5.850 125.678 119.914 -0.143 0.000 2.349 327 V HA 0.365 4.486 4.120 0.000 0.000 0.284 327 V C -2.139 173.883 176.094 -0.120 0.000 1.014 327 V CA -1.601 60.639 62.300 -0.099 0.000 0.826 327 V CB 1.808 33.596 31.823 -0.058 0.000 1.009 327 V HN 0.768 nan 8.190 nan 0.000 0.431 328 P HA 0.260 nan 4.420 nan 0.000 0.269 328 P C 0.037 177.307 177.300 -0.051 0.000 1.217 328 P CA 0.417 63.459 63.100 -0.097 0.000 0.783 328 P CB 1.369 33.030 31.700 -0.065 0.000 0.898 329 G N 0.997 109.779 108.800 -0.030 0.000 2.680 329 G HA2 0.505 4.465 3.960 0.000 0.000 0.290 329 G HA3 0.505 4.465 3.960 0.000 0.000 0.290 329 G C -0.796 174.114 174.900 0.017 0.000 1.355 329 G CA -0.753 44.344 45.100 -0.005 0.000 0.903 329 G HN 0.345 nan 8.290 nan 0.000 0.474 330 I N 1.552 122.137 120.570 0.025 0.000 2.517 330 I HA 0.132 4.302 4.170 0.000 0.000 0.285 330 I C 1.421 177.574 176.117 0.060 0.000 1.106 330 I CA 0.122 61.446 61.300 0.040 0.000 1.402 330 I CB 0.547 38.568 38.000 0.034 0.000 1.399 330 I HN 0.327 nan 8.210 nan 0.000 0.535 331 T N 5.002 119.613 114.554 0.094 0.000 2.802 331 T HA 0.275 4.625 4.350 0.000 0.000 0.305 331 T C 1.378 176.177 174.700 0.164 0.000 1.053 331 T CA 0.280 62.481 62.100 0.168 0.000 1.058 331 T CB 1.008 70.007 68.868 0.219 0.000 0.988 331 T HN 0.738 nan 8.240 nan 0.000 0.539 332 A N 2.928 125.888 122.820 0.234 0.000 1.858 332 A HA 0.077 4.397 4.320 0.000 0.000 0.216 332 A C 2.651 180.227 177.584 -0.015 0.000 1.190 332 A CA 2.074 54.142 52.037 0.052 0.000 0.617 332 A CB -1.427 17.548 19.000 -0.041 0.000 0.827 332 A HN 1.058 nan 8.150 nan 0.000 0.443 333 A N -0.934 121.896 122.820 0.017 0.000 1.986 333 A HA -0.167 4.153 4.320 0.000 0.000 0.220 333 A C 2.457 180.081 177.584 0.066 0.000 1.171 333 A CA 2.395 54.440 52.037 0.014 0.000 0.640 333 A CB -0.898 18.201 19.000 0.165 0.000 0.811 333 A HN 0.528 nan 8.150 nan 0.000 0.451 334 S N -1.146 114.612 115.700 0.098 0.000 2.335 334 S HA 0.057 4.527 4.470 0.000 0.000 0.217 334 S C 2.056 176.710 174.600 0.089 0.000 1.032 334 S CA 1.532 59.785 58.200 0.089 0.000 0.985 334 S CB -0.746 62.507 63.200 0.088 0.000 0.896 334 S HN 0.693 nan 8.310 nan 0.000 0.445 335 G N 0.639 109.472 108.800 0.055 0.000 2.484 335 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 335 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 335 G C 1.737 176.660 174.900 0.038 0.000 1.219 335 G CA 1.190 46.306 45.100 0.028 0.000 0.791 335 G HN 0.625 nan 8.290 nan 0.000 0.550 336 C N 1.137 120.408 119.300 -0.048 0.000 2.363 336 C HA -0.169 4.291 4.460 0.000 0.000 0.274 336 C C 3.550 178.575 174.990 0.060 0.000 1.183 336 C CA 2.011 61.012 59.018 -0.029 0.000 1.771 336 C CB -1.236 26.467 27.740 -0.061 0.000 2.059 336 C HN 0.635 nan 8.230 nan 0.000 0.455 337 S N 1.998 117.737 115.700 0.065 0.000 2.359 337 S HA -0.207 4.263 4.470 0.000 0.000 0.223 337 S C 2.041 176.729 174.600 0.147 0.000 1.039 337 S CA 2.148 60.401 58.200 0.088 0.000 1.042 337 S CB -0.764 62.483 63.200 0.078 0.000 0.915 337 S HN 0.689 nan 8.310 nan 0.000 0.439 338 A N 0.539 123.478 122.820 0.199 0.000 1.883 338 A HA -0.027 4.293 4.320 0.000 0.000 0.217 338 A C 2.121 179.956 177.584 0.418 0.000 1.186 338 A CA 1.743 53.951 52.037 0.284 0.000 0.624 338 A CB -1.366 17.803 19.000 0.283 0.000 0.822 338 A HN 0.680 nan 8.150 nan 0.000 0.444 339 Y N 1.116 121.480 120.300 0.106 0.000 2.421 339 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 339 Y C 2.586 178.352 175.900 -0.224 0.000 1.136 339 Y CA 1.137 59.142 58.100 -0.158 0.000 1.255 339 Y CB -0.151 38.025 38.460 -0.475 0.000 0.991 339 Y HN 0.432 nan 8.280 nan 0.000 0.552 340 S N -1.588 114.162 115.700 0.083 0.000 2.597 340 S HA 0.343 4.813 4.470 0.000 0.000 0.224 340 S C 1.654 176.276 174.600 0.037 0.000 0.955 340 S CA 0.155 58.378 58.200 0.039 0.000 0.933 340 S CB -0.307 62.930 63.200 0.061 0.000 0.788 340 S HN 0.523 nan 8.310 nan 0.000 0.488 341 G N 1.481 110.333 108.800 0.087 0.000 2.179 341 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 341 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 341 G C -0.097 174.865 174.900 0.102 0.000 1.010 341 G CA 0.444 45.624 45.100 0.133 0.000 0.736 341 G HN 0.661 nan 8.290 nan 0.000 0.513 342 I N 1.855 122.483 120.570 0.098 0.000 2.420 342 I HA 0.313 4.483 4.170 0.000 0.000 0.282 342 I C -2.063 174.109 176.117 0.091 0.000 1.019 342 I CA -2.422 58.924 61.300 0.077 0.000 1.130 342 I CB 2.188 40.219 38.000 0.052 0.000 1.262 342 I HN -0.109 nan 8.210 nan 0.000 0.454 343 P HA 0.193 nan 4.420 nan 0.000 0.278 343 P C 0.608 177.956 177.300 0.079 0.000 1.238 343 P CA -0.368 62.781 63.100 0.081 0.000 0.794 343 P CB 1.784 33.529 31.700 0.074 0.000 0.955 344 L N 0.730 121.995 121.223 0.070 0.000 2.291 344 L HA 0.010 4.350 4.340 0.000 0.000 0.214 344 L C 1.260 178.178 176.870 0.080 0.000 1.120 344 L CA 1.308 56.192 54.840 0.074 0.000 0.799 344 L CB -0.521 41.578 42.059 0.066 0.000 0.925 344 L HN 0.566 nan 8.230 nan 0.000 0.446 345 T N -3.973 110.618 114.554 0.061 0.000 2.916 345 T HA 0.497 4.847 4.350 0.000 0.000 0.305 345 T C -0.933 173.778 174.700 0.018 0.000 1.119 345 T CA -0.748 61.388 62.100 0.059 0.000 1.008 345 T CB 2.865 71.754 68.868 0.036 0.000 1.129 345 T HN -0.007 nan 8.240 nan 0.000 0.480 346 H N 0.892 119.874 119.070 -0.147 0.000 2.990 346 H HA 0.376 4.932 4.556 0.000 0.000 0.343 346 H C 1.526 176.719 175.328 -0.225 0.000 1.270 346 H CA -0.373 55.477 56.048 -0.329 0.000 1.118 346 H CB 2.344 31.613 29.762 -0.821 0.000 1.861 346 H HN 0.855 nan 8.280 nan 0.000 0.544 347 R N 0.929 121.393 120.500 -0.059 0.000 2.293 347 R HA -0.262 4.078 4.340 0.000 0.000 0.245 347 R C 0.123 176.520 176.300 0.161 0.000 1.105 347 R CA 2.878 59.022 56.100 0.073 0.000 0.916 347 R CB -0.962 29.440 30.300 0.170 0.000 0.963 347 R HN 0.709 nan 8.270 nan 0.000 0.429 348 D N -2.274 118.326 120.400 0.332 0.000 2.473 348 D HA 0.005 4.645 4.640 0.000 0.000 0.242 348 D C 1.745 178.250 176.300 0.342 0.000 1.106 348 D CA -0.144 54.025 54.000 0.281 0.000 0.854 348 D CB -0.509 40.419 40.800 0.213 0.000 1.192 348 D HN 0.167 nan 8.370 nan 0.000 0.503 349 Y N 2.976 123.324 120.300 0.081 0.000 1.967 349 Y HA -0.141 4.409 4.550 0.000 0.000 0.255 349 Y C 1.661 177.595 175.900 0.057 0.000 1.197 349 Y CA 0.832 58.971 58.100 0.064 0.000 1.088 349 Y CB -1.087 37.420 38.460 0.078 0.000 0.917 349 Y HN 0.109 nan 8.280 nan 0.000 0.497 350 A N -0.627 122.357 122.820 0.274 0.000 2.401 350 A HA 0.626 4.946 4.320 0.000 0.000 0.310 350 A C 0.194 177.842 177.584 0.107 0.000 1.075 350 A CA -0.224 51.906 52.037 0.155 0.000 0.746 350 A CB 1.358 20.442 19.000 0.140 0.000 1.277 350 A HN 0.419 nan 8.150 nan 0.000 0.425 351 Q N 0.184 120.029 119.800 0.076 0.000 2.093 351 Q HA 0.487 4.827 4.340 0.000 0.000 0.217 351 Q C -0.268 175.756 176.000 0.040 0.000 0.785 351 Q CA 0.120 55.954 55.803 0.053 0.000 1.038 351 Q CB 0.841 29.608 28.738 0.047 0.000 1.190 351 Q HN 0.540 nan 8.270 nan 0.000 0.468 352 S N 0.337 116.064 115.700 0.045 0.000 2.605 352 S HA 0.462 4.932 4.470 0.000 0.000 0.279 352 S C -1.387 173.233 174.600 0.033 0.000 1.166 352 S CA -0.457 57.761 58.200 0.031 0.000 0.975 352 S CB 1.719 64.933 63.200 0.023 0.000 1.111 352 S HN 0.164 nan 8.310 nan 0.000 0.465 353 V N 5.483 125.413 119.914 0.027 0.000 2.483 353 V HA 0.642 4.762 4.120 0.000 0.000 0.295 353 V C 0.248 176.348 176.094 0.010 0.000 1.035 353 V CA -0.733 61.584 62.300 0.029 0.000 0.896 353 V CB 1.693 33.541 31.823 0.042 0.000 0.986 353 V HN 0.797 nan 8.190 nan 0.000 0.447 354 R N 3.240 123.734 120.500 -0.010 0.000 2.494 354 R HA 0.669 5.009 4.340 0.000 0.000 0.305 354 R C -1.780 174.499 176.300 -0.035 0.000 0.959 354 R CA -0.873 55.200 56.100 -0.046 0.000 0.864 354 R CB 1.715 31.949 30.300 -0.110 0.000 1.159 354 R HN 0.417 nan 8.270 nan 0.000 0.446 355 L N 3.997 125.239 121.223 0.033 0.000 2.325 355 L HA 0.508 4.848 4.340 0.000 0.000 0.281 355 L C -0.584 176.374 176.870 0.146 0.000 1.004 355 L CA -0.588 54.364 54.840 0.186 0.000 0.823 355 L CB 1.797 44.020 42.059 0.274 0.000 1.236 355 L HN 0.319 nan 8.230 nan 0.000 0.415 356 V N 1.446 121.376 119.914 0.026 0.000 3.074 356 V HA 0.878 4.999 4.120 0.000 0.000 0.314 356 V C 0.045 176.066 176.094 -0.123 0.000 1.117 356 V CA -0.233 62.039 62.300 -0.046 0.000 1.014 356 V CB 2.036 33.693 31.823 -0.276 0.000 1.057 356 V HN 0.991 nan 8.190 nan 0.000 0.438 365 E N -0.374 119.948 120.200 0.203 0.000 3.762 365 E HA 0.456 4.806 4.350 0.000 0.000 0.198 365 E C 0.190 176.755 176.600 -0.058 0.000 1.298 365 E CA -0.060 56.398 56.400 0.096 0.000 1.439 365 E CB 0.084 29.842 29.700 0.097 0.000 2.030 365 E HN 0.576 nan 8.360 nan 0.000 0.547 366 L N 0.237 121.275 121.223 -0.307 0.000 2.431 366 L HA 0.582 4.922 4.340 0.000 0.000 0.266 366 L C -0.806 175.442 176.870 -1.038 0.000 0.978 366 L CA -1.016 53.456 54.840 -0.613 0.000 0.822 366 L CB 1.926 43.647 42.059 -0.564 0.000 1.310 366 L HN -0.017 nan 8.230 nan 0.000 0.409 367 D N 2.291 122.342 120.400 -0.582 0.000 2.686 367 D HA -0.109 4.531 4.640 0.000 0.000 0.278 367 D C 0.549 176.515 176.300 -0.556 0.000 1.453 367 D CA 0.768 54.471 54.000 -0.494 0.000 1.348 367 D CB 0.001 40.648 40.800 -0.254 0.000 1.158 367 D HN 0.645 nan 8.370 nan 0.000 0.559 368 W N 1.630 122.656 121.300 -0.457 0.000 2.350 368 W HA -0.130 4.530 4.660 0.000 0.000 0.289 368 W C 2.299 178.476 176.519 -0.570 0.000 1.215 368 W CA 0.506 57.478 57.345 -0.622 0.000 1.236 368 W CB -0.155 28.650 29.460 -1.091 0.000 1.130 368 W HN 0.418 nan 8.180 nan 0.000 0.541 369 E N 0.540 120.489 120.200 -0.417 0.000 2.106 369 E HA -0.221 4.129 4.350 0.000 0.000 0.192 369 E C 1.977 178.604 176.600 0.045 0.000 0.984 369 E CA 0.997 57.426 56.400 0.048 0.000 0.806 369 E CB -0.417 29.420 29.700 0.227 0.000 0.750 369 E HN 0.346 nan 8.360 nan 0.000 0.458 370 N N 0.143 118.821 118.700 -0.037 0.000 2.171 370 N HA -0.104 4.636 4.740 0.000 0.000 0.184 370 N C 2.112 177.618 175.510 -0.006 0.000 1.021 370 N CA 0.672 53.708 53.050 -0.023 0.000 0.854 370 N CB 0.060 38.508 38.487 -0.065 0.000 0.994 370 N HN 0.176 nan 8.380 nan 0.000 0.426 371 L N 0.740 121.950 121.223 -0.020 0.000 2.141 371 L HA -0.050 4.290 4.340 0.000 0.000 0.209 371 L C 2.541 179.484 176.870 0.122 0.000 1.094 371 L CA 0.803 55.668 54.840 0.041 0.000 0.763 371 L CB -0.321 41.781 42.059 0.073 0.000 0.908 371 L HN 0.126 nan 8.230 nan 0.000 0.437 372 A N 0.365 123.273 122.820 0.147 0.000 1.930 372 A HA 0.061 4.381 4.320 0.000 0.000 0.217 372 A C 1.599 179.261 177.584 0.130 0.000 1.175 372 A CA 0.905 53.049 52.037 0.179 0.000 0.627 372 A CB -0.645 18.499 19.000 0.240 0.000 0.815 372 A HN 0.330 nan 8.150 nan 0.000 0.443 373 A N -0.540 122.342 122.820 0.103 0.000 2.521 373 A HA 0.398 4.718 4.320 0.000 0.000 0.237 373 A C 0.362 177.986 177.584 0.067 0.000 1.087 373 A CA 0.563 52.648 52.037 0.079 0.000 0.777 373 A CB 0.092 19.128 19.000 0.060 0.000 1.035 373 A HN 0.562 nan 8.150 nan 0.000 0.510 374 E N -0.843 119.390 120.200 0.055 0.000 2.407 374 E HA 0.548 4.898 4.350 0.000 0.000 0.279 374 E C -1.623 175.000 176.600 0.038 0.000 1.012 374 E CA -0.702 55.726 56.400 0.047 0.000 0.800 374 E CB 1.512 31.239 29.700 0.045 0.000 1.276 374 E HN 0.517 nan 8.360 nan 0.000 0.452 375 K N 1.944 122.368 120.400 0.040 0.000 2.168 375 K HA 0.048 4.368 4.320 0.000 0.000 0.202 375 K C -1.977 174.657 176.600 0.057 0.000 1.839 375 K CA 0.319 56.634 56.287 0.046 0.000 0.633 375 K CB -0.616 31.911 32.500 0.045 0.000 1.431 375 K HN 0.502 nan 8.250 nan 0.000 0.321 376 Q N -0.072 119.763 119.800 0.059 0.000 2.501 376 Q HA 0.576 4.916 4.340 0.000 0.000 0.288 376 Q C -1.227 174.816 176.000 0.071 0.000 1.051 376 Q CA -1.279 54.559 55.803 0.059 0.000 0.788 376 Q CB 2.642 31.405 28.738 0.042 0.000 1.469 376 Q HN 0.178 nan 8.270 nan 0.000 0.416 377 T N 1.076 115.670 114.554 0.066 0.000 2.881 377 T HA 0.578 4.929 4.350 0.000 0.000 0.291 377 T C -1.241 173.482 174.700 0.037 0.000 0.990 377 T CA -0.457 61.687 62.100 0.074 0.000 0.976 377 T CB 0.331 69.256 68.868 0.096 0.000 0.970 377 T HN 0.376 nan 8.240 nan 0.000 0.438 378 L N 4.592 125.837 121.223 0.038 0.000 2.325 378 L HA 0.753 5.093 4.340 0.000 0.000 0.279 378 L C -0.551 176.286 176.870 -0.055 0.000 1.054 378 L CA -1.108 53.696 54.840 -0.059 0.000 0.804 378 L CB 1.831 43.870 42.059 -0.035 0.000 1.200 378 L HN 0.359 nan 8.230 nan 0.000 0.436 379 V N 3.314 123.117 119.914 -0.184 0.000 2.398 379 V HA 0.309 4.429 4.120 0.000 0.000 0.282 379 V C -0.616 175.383 176.094 -0.159 0.000 1.014 379 V CA -0.399 61.852 62.300 -0.081 0.000 0.838 379 V CB 1.078 32.906 31.823 0.008 0.000 1.018 379 V HN 0.383 nan 8.190 nan 0.000 0.432 380 F N 3.746 123.711 119.950 0.026 0.000 2.424 380 F HA 0.440 4.967 4.527 0.000 0.000 0.356 380 F C 0.935 176.705 175.800 -0.049 0.000 1.110 380 F CA -0.189 57.829 58.000 0.029 0.000 1.161 380 F CB 0.811 39.826 39.000 0.025 0.000 1.115 380 F HN 0.410 nan 8.300 nan 0.000 0.507 381 Y N 1.309 121.569 120.300 -0.066 0.000 2.206 381 Y HA 0.069 4.619 4.550 0.000 0.000 0.292 381 Y C 1.504 177.341 175.900 -0.106 0.000 1.123 381 Y CA 1.313 59.322 58.100 -0.152 0.000 1.142 381 Y CB -0.003 38.201 38.460 -0.426 0.000 1.006 381 Y HN 0.382 nan 8.280 nan 0.000 0.518 382 M N -0.599 119.022 119.600 0.036 0.000 3.075 382 M HA 0.350 4.830 4.480 0.000 0.000 0.340 382 M C 0.514 176.832 176.300 0.030 0.000 1.329 382 M CA -0.048 55.261 55.300 0.015 0.000 0.778 382 M CB 0.711 33.300 32.600 -0.018 0.000 1.389 382 M HN 0.120 nan 8.290 nan 0.000 0.499 383 G N 0.333 109.165 108.800 0.054 0.000 4.294 383 G HA2 0.313 4.273 3.960 0.000 0.000 0.301 383 G HA3 0.313 4.273 3.960 0.000 0.000 0.301 383 G C 0.590 175.479 174.900 -0.018 0.000 1.321 383 G CA -0.166 44.947 45.100 0.022 0.000 1.190 383 G HN 0.328 nan 8.290 nan 0.000 0.600 384 L N 1.110 122.328 121.223 -0.010 0.000 2.095 384 L HA 0.089 4.429 4.340 0.000 0.000 0.204 384 L C 2.257 179.113 176.870 -0.024 0.000 1.080 384 L CA 1.639 56.467 54.840 -0.019 0.000 0.759 384 L CB -0.216 41.836 42.059 -0.012 0.000 0.914 384 L HN 0.463 nan 8.230 nan 0.000 0.439 385 N N -2.039 116.652 118.700 -0.016 0.000 2.449 385 N HA -0.084 4.656 4.740 0.000 0.000 0.191 385 N C 1.073 176.572 175.510 -0.019 0.000 1.161 385 N CA 0.552 53.593 53.050 -0.016 0.000 0.863 385 N CB -0.045 38.436 38.487 -0.010 0.000 0.980 385 N HN 0.393 nan 8.380 nan 0.000 0.458 386 Q N -1.101 118.684 119.800 -0.025 0.000 2.127 386 Q HA 0.332 4.672 4.340 0.000 0.000 0.222 386 Q C 1.152 177.109 176.000 -0.071 0.000 0.794 386 Q CA 0.202 55.989 55.803 -0.027 0.000 1.010 386 Q CB 0.874 29.620 28.738 0.013 0.000 1.170 386 Q HN 0.473 nan 8.270 nan 0.000 0.479 387 A N 1.337 124.106 122.820 -0.085 0.000 1.917 387 A HA -0.197 4.123 4.320 0.000 0.000 0.219 387 A C 2.214 179.724 177.584 -0.123 0.000 1.182 387 A CA 2.017 53.980 52.037 -0.123 0.000 0.633 387 A CB -0.484 18.463 19.000 -0.089 0.000 0.819 387 A HN 0.369 nan 8.150 nan 0.000 0.448 388 A N -0.290 122.475 122.820 -0.093 0.000 1.849 388 A HA -0.214 4.106 4.320 0.000 0.000 0.217 388 A C 2.505 180.013 177.584 -0.126 0.000 1.202 388 A CA 3.188 55.170 52.037 -0.092 0.000 0.629 388 A CB -1.706 17.253 19.000 -0.069 0.000 0.834 388 A HN 1.025 nan 8.150 nan 0.000 0.447 389 T N -1.634 112.840 114.554 -0.134 0.000 3.025 389 T HA -0.026 4.324 4.350 0.000 0.000 0.270 389 T C 1.659 176.154 174.700 -0.342 0.000 1.126 389 T CA 1.405 63.385 62.100 -0.199 0.000 1.105 389 T CB -0.691 68.085 68.868 -0.153 0.000 0.884 389 T HN 0.393 nan 8.240 nan 0.000 0.522 390 I N 1.684 122.085 120.570 -0.282 0.000 2.286 390 I HA -0.173 3.997 4.170 0.000 0.000 0.245 390 I C 2.980 178.931 176.117 -0.276 0.000 1.104 390 I CA 1.621 62.718 61.300 -0.339 0.000 1.397 390 I CB -0.466 37.340 38.000 -0.322 0.000 1.072 390 I HN 0.451 nan 8.210 nan 0.000 0.417 391 Q N 0.996 120.684 119.800 -0.187 0.000 2.172 391 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 391 Q C 1.942 177.869 176.000 -0.122 0.000 0.964 391 Q CA 1.298 57.033 55.803 -0.114 0.000 0.855 391 Q CB -0.415 28.276 28.738 -0.078 0.000 0.918 391 Q HN 0.529 nan 8.270 nan 0.000 0.444 392 E N 1.169 121.267 120.200 -0.171 0.000 2.031 392 E HA -0.190 4.160 4.350 0.000 0.000 0.193 392 E C 1.772 178.261 176.600 -0.184 0.000 0.994 392 E CA 1.034 57.339 56.400 -0.158 0.000 0.800 392 E CB 0.205 29.803 29.700 -0.169 0.000 0.752 392 E HN 0.168 nan 8.360 nan 0.000 0.447 393 K N 0.522 120.699 120.400 -0.372 0.000 2.025 393 K HA -0.112 4.208 4.320 0.000 0.000 0.207 393 K C 2.356 178.929 176.600 -0.046 0.000 1.049 393 K CA 0.800 56.823 56.287 -0.440 0.000 0.933 393 K CB -0.529 30.994 32.500 -1.628 0.000 0.714 393 K HN 0.281 nan 8.250 nan 0.000 0.438 394 L N 0.683 121.871 121.223 -0.057 0.000 1.989 394 L HA -0.193 4.147 4.340 0.000 0.000 0.211 394 L C 2.529 179.479 176.870 0.134 0.000 1.071 394 L CA 1.285 56.207 54.840 0.136 0.000 0.749 394 L CB -0.520 41.612 42.059 0.122 0.000 0.890 394 L HN 0.102 nan 8.230 nan 0.000 0.431 395 I N -0.221 120.379 120.570 0.051 0.000 2.163 395 I HA -0.308 3.862 4.170 0.000 0.000 0.243 395 I C 2.853 178.993 176.117 0.038 0.000 1.085 395 I CA 1.188 62.510 61.300 0.035 0.000 1.347 395 I CB -0.556 37.440 38.000 -0.006 0.000 1.044 395 I HN 0.226 nan 8.210 nan 0.000 0.408 396 A N 1.039 123.872 122.820 0.022 0.000 1.873 396 A HA -0.227 4.093 4.320 0.000 0.000 0.218 396 A C 1.803 179.341 177.584 -0.076 0.000 1.193 396 A CA 1.723 53.729 52.037 -0.051 0.000 0.629 396 A CB -1.178 17.771 19.000 -0.085 0.000 0.826 396 A HN 0.404 nan 8.150 nan 0.000 0.447 397 F N 0.146 120.107 119.950 0.018 0.000 2.716 397 F HA 0.359 4.886 4.527 0.000 0.000 0.301 397 F C 1.644 177.480 175.800 0.060 0.000 1.210 397 F CA 0.642 58.680 58.000 0.064 0.000 1.422 397 F CB -0.443 38.640 39.000 0.137 0.000 1.073 397 F HN 0.407 nan 8.300 nan 0.000 0.525 398 G N 0.967 109.851 108.800 0.139 0.000 2.165 398 G HA2 -0.310 3.651 3.960 0.000 0.000 0.226 398 G HA3 -0.310 3.651 3.960 0.000 0.000 0.226 398 G C 0.024 174.983 174.900 0.098 0.000 1.035 398 G CA -0.142 45.017 45.100 0.098 0.000 0.744 398 G HN 0.356 nan 8.290 nan 0.000 0.501 399 M N 1.046 120.708 119.600 0.102 0.000 2.180 399 M HA 0.434 4.914 4.480 0.000 0.000 0.350 399 M C 0.684 177.018 176.300 0.057 0.000 1.125 399 M CA -0.677 54.675 55.300 0.087 0.000 1.031 399 M CB 0.664 33.330 32.600 0.111 0.000 1.623 399 M HN 0.270 nan 8.290 nan 0.000 0.451 400 Q N 3.092 122.918 119.800 0.043 0.000 2.320 400 Q HA -0.057 4.284 4.340 0.000 0.000 0.311 400 Q C 1.056 177.072 176.000 0.026 0.000 1.083 400 Q CA 0.409 56.228 55.803 0.027 0.000 1.001 400 Q CB 0.491 29.240 28.738 0.018 0.000 1.074 400 Q HN 0.942 nan 8.270 nan 0.000 0.379 401 A N 4.227 127.058 122.820 0.017 0.000 1.940 401 A HA -0.242 4.078 4.320 0.000 0.000 0.219 401 A C 1.568 179.161 177.584 0.015 0.000 1.176 401 A CA 1.925 53.970 52.037 0.013 0.000 0.631 401 A CB -0.286 18.716 19.000 0.003 0.000 0.814 401 A HN 0.925 nan 8.150 nan 0.000 0.446 402 D N -1.028 119.380 120.400 0.013 0.000 2.310 402 D HA -0.096 4.544 4.640 0.000 0.000 0.212 402 D C 0.911 177.226 176.300 0.024 0.000 0.965 402 D CA 0.267 54.275 54.000 0.014 0.000 0.879 402 D CB -0.582 40.223 40.800 0.008 0.000 0.921 402 D HN 0.263 nan 8.370 nan 0.000 0.510 403 M N 2.392 122.008 119.600 0.027 0.000 2.409 403 M HA 0.047 4.527 4.480 0.000 0.000 0.376 403 M C -2.224 174.110 176.300 0.057 0.000 1.631 403 M CA -0.727 54.594 55.300 0.036 0.000 0.987 403 M CB 0.243 32.870 32.600 0.044 0.000 2.090 403 M HN 0.002 nan 8.290 nan 0.000 0.474 404 P HA 0.255 nan 4.420 nan 0.000 0.271 404 P C -0.934 176.429 177.300 0.105 0.000 1.218 404 P CA -0.246 62.920 63.100 0.110 0.000 0.780 404 P CB 0.758 32.529 31.700 0.118 0.000 0.901 405 V N -1.335 118.658 119.914 0.133 0.000 3.130 405 V HA 0.987 5.107 4.120 0.000 0.000 0.310 405 V C -1.104 175.066 176.094 0.125 0.000 1.158 405 V CA -1.312 61.056 62.300 0.113 0.000 1.029 405 V CB 1.591 33.471 31.823 0.095 0.000 1.057 405 V HN 0.815 nan 8.190 nan 0.000 0.436 406 A N 2.485 125.360 122.820 0.091 0.000 2.572 406 A HA 0.927 5.248 4.320 0.000 0.000 0.295 406 A C -1.434 176.187 177.584 0.063 0.000 1.072 406 A CA -0.765 51.318 52.037 0.076 0.000 0.691 406 A CB 1.863 20.878 19.000 0.025 0.000 1.291 406 A HN 1.128 nan 8.150 nan 0.000 0.404 407 L N 1.111 122.367 121.223 0.055 0.000 2.386 407 L HA 0.706 5.046 4.340 0.000 0.000 0.271 407 L C -1.171 175.717 176.870 0.031 0.000 0.993 407 L CA -1.059 53.801 54.840 0.034 0.000 0.819 407 L CB 2.050 44.122 42.059 0.022 0.000 1.294 407 L HN 0.429 nan 8.230 nan 0.000 0.414 408 V N 1.866 121.788 119.914 0.015 0.000 2.443 408 V HA 0.289 4.409 4.120 0.000 0.000 0.293 408 V C -0.278 175.818 176.094 0.003 0.000 1.021 408 V CA -0.553 61.759 62.300 0.019 0.000 0.848 408 V CB 1.966 33.795 31.823 0.010 0.000 0.998 408 V HN 0.787 nan 8.190 nan 0.000 0.424 409 E N 4.522 124.732 120.200 0.017 0.000 2.156 409 E HA 0.373 4.723 4.350 0.000 0.000 0.279 409 E C 0.005 176.619 176.600 0.023 0.000 0.965 409 E CA -0.397 56.009 56.400 0.011 0.000 0.789 409 E CB 0.560 30.265 29.700 0.009 0.000 1.098 409 E HN 0.777 nan 8.360 nan 0.000 0.397 410 N N 2.576 121.281 118.700 0.009 0.000 2.727 410 N HA -0.174 4.566 4.740 0.000 0.000 0.251 410 N C -0.086 175.424 175.510 -0.000 0.000 1.040 410 N CA 0.155 53.212 53.050 0.012 0.000 0.712 410 N CB -0.785 37.725 38.487 0.038 0.000 0.912 410 N HN 0.635 nan 8.380 nan 0.000 0.545 411 G N -0.737 108.036 108.800 -0.044 0.000 2.554 411 G HA2 0.291 4.251 3.960 0.000 0.000 0.238 411 G HA3 0.291 4.251 3.960 0.000 0.000 0.238 411 G C 0.896 175.646 174.900 -0.249 0.000 1.259 411 G CA 0.933 45.971 45.100 -0.103 0.000 0.843 411 G HN 0.370 nan 8.290 nan 0.000 0.582 412 T N -1.147 113.098 114.554 -0.515 0.000 8.650 412 T HA -0.293 4.057 4.350 0.000 0.000 0.321 412 T C 1.153 175.631 174.700 -0.369 0.000 2.013 412 T CA 2.442 63.949 62.100 -0.989 0.000 3.192 412 T CB -1.711 66.611 68.868 -0.910 0.000 2.061 412 T HN 1.932 nan 8.240 nan 0.000 1.035 413 S N 0.555 116.218 115.700 -0.063 0.000 2.652 413 S HA 0.556 5.026 4.470 0.000 0.000 0.270 413 S C 1.821 176.604 174.600 0.304 0.000 1.243 413 S CA -0.035 58.230 58.200 0.108 0.000 0.999 413 S CB 1.682 64.922 63.200 0.066 0.000 0.973 413 S HN 1.052 nan 8.310 nan 0.000 0.544 414 V N -0.420 119.635 119.914 0.235 0.000 2.720 414 V HA 0.035 4.155 4.120 0.000 0.000 0.256 414 V C 1.541 177.700 176.094 0.108 0.000 1.082 414 V CA 1.194 63.598 62.300 0.174 0.000 1.101 414 V CB -1.034 30.846 31.823 0.096 0.000 0.693 414 V HN 0.754 nan 8.190 nan 0.000 0.479 415 K N 0.679 121.150 120.400 0.119 0.000 2.410 415 K HA 0.231 4.551 4.320 0.000 0.000 0.200 415 K C 0.818 177.491 176.600 0.122 0.000 1.023 415 K CA -0.073 56.268 56.287 0.091 0.000 1.149 415 K CB -0.042 32.498 32.500 0.066 0.000 0.859 415 K HN 0.734 nan 8.250 nan 0.000 0.514 416 Q N 1.377 121.295 119.800 0.197 0.000 2.354 416 Q HA -0.060 4.280 4.340 0.000 0.000 0.310 416 Q C -0.671 175.469 176.000 0.233 0.000 1.104 416 Q CA 0.921 56.857 55.803 0.223 0.000 0.968 416 Q CB 0.523 29.490 28.738 0.382 0.000 1.251 416 Q HN 0.048 nan 8.270 nan 0.000 0.411 417 R N 2.307 122.920 120.500 0.189 0.000 2.510 417 R HA 0.418 4.758 4.340 0.000 0.000 0.287 417 R C -1.720 174.638 176.300 0.096 0.000 1.084 417 R CA -0.597 55.577 56.100 0.123 0.000 0.934 417 R CB 1.979 32.281 30.300 0.004 0.000 1.201 417 R HN 0.389 nan 8.270 nan 0.000 0.431 418 V N 4.018 124.009 119.914 0.129 0.000 2.444 418 V HA 0.391 4.511 4.120 0.000 0.000 0.294 418 V C 0.117 176.215 176.094 0.006 0.000 1.022 418 V CA -0.877 61.501 62.300 0.130 0.000 0.850 418 V CB 1.844 33.829 31.823 0.270 0.000 0.992 418 V HN 0.547 nan 8.190 nan 0.000 0.426 419 V N 1.823 121.750 119.914 0.022 0.000 2.630 419 V HA 0.717 4.837 4.120 0.000 0.000 0.305 419 V C -0.451 175.721 176.094 0.130 0.000 1.046 419 V CA -0.415 61.903 62.300 0.030 0.000 0.934 419 V CB 1.657 33.478 31.823 -0.003 0.000 1.003 419 V HN 1.036 nan 8.190 nan 0.000 0.451 420 H N 1.562 120.637 119.070 0.009 0.000 2.895 420 H HA 0.845 5.401 4.556 0.000 0.000 0.373 420 H C -0.144 175.192 175.328 0.015 0.000 1.174 420 H CA -0.152 55.910 56.048 0.024 0.000 1.144 420 H CB 2.400 32.187 29.762 0.041 0.000 1.793 420 H HN 1.192 nan 8.280 nan 0.000 0.551 421 G N 1.537 110.486 108.800 0.249 0.000 2.485 421 G HA2 0.344 4.304 3.960 0.000 0.000 0.182 421 G HA3 0.344 4.304 3.960 0.000 0.000 0.182 421 G C -1.783 173.174 174.900 0.095 0.000 1.172 421 G CA 0.136 45.230 45.100 -0.010 0.000 0.996 421 G HN 0.606 nan 8.290 nan 0.000 0.496 422 V N 0.629 120.566 119.914 0.039 0.000 3.130 422 V HA 0.434 4.554 4.120 0.000 0.000 0.310 422 V C 1.523 177.635 176.094 0.030 0.000 1.158 422 V CA -0.613 61.715 62.300 0.046 0.000 1.029 422 V CB 1.618 33.454 31.823 0.022 0.000 1.057 422 V HN 0.807 nan 8.190 nan 0.000 0.436 423 L N 1.496 122.739 121.223 0.033 0.000 2.040 423 L HA -0.307 4.034 4.340 0.000 0.000 0.228 423 L C 2.772 179.640 176.870 -0.003 0.000 1.092 423 L CA 2.887 57.738 54.840 0.019 0.000 0.805 423 L CB -0.312 41.761 42.059 0.023 0.000 0.905 423 L HN 1.143 nan 8.230 nan 0.000 0.443 424 T N -3.624 110.927 114.554 -0.006 0.000 2.778 424 T HA -0.284 4.066 4.350 0.000 0.000 0.269 424 T C 1.542 176.229 174.700 -0.021 0.000 1.050 424 T CA 1.585 63.675 62.100 -0.017 0.000 1.137 424 T CB -0.348 68.511 68.868 -0.016 0.000 0.860 424 T HN 0.511 nan 8.240 nan 0.000 0.468 425 Q N 0.118 119.908 119.800 -0.016 0.000 2.360 425 Q HA 0.373 4.713 4.340 0.000 0.000 0.202 425 Q C 2.118 178.107 176.000 -0.018 0.000 0.915 425 Q CA -0.176 55.615 55.803 -0.020 0.000 0.943 425 Q CB -0.119 28.605 28.738 -0.023 0.000 1.064 425 Q HN 0.512 nan 8.270 nan 0.000 0.511 426 L N 0.671 121.885 121.223 -0.016 0.000 1.951 426 L HA -0.249 4.091 4.340 0.000 0.000 0.222 426 L C 2.181 179.030 176.870 -0.034 0.000 1.078 426 L CA 2.024 56.851 54.840 -0.021 0.000 0.778 426 L CB -0.827 41.212 42.059 -0.034 0.000 0.893 426 L HN 0.339 nan 8.230 nan 0.000 0.436 427 G N -0.846 107.927 108.800 -0.046 0.000 2.505 427 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 427 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 427 G C 1.251 176.129 174.900 -0.037 0.000 1.145 427 G CA 1.106 46.177 45.100 -0.048 0.000 0.761 427 G HN 0.647 nan 8.290 nan 0.000 0.571 428 E N 0.622 120.803 120.200 -0.032 0.000 2.007 428 E HA -0.102 4.248 4.350 0.000 0.000 0.194 428 E C 2.663 179.248 176.600 -0.026 0.000 0.999 428 E CA 0.904 57.287 56.400 -0.028 0.000 0.811 428 E CB -0.557 29.127 29.700 -0.027 0.000 0.762 428 E HN 0.433 nan 8.360 nan 0.000 0.450 429 L N 1.318 122.528 121.223 -0.022 0.000 2.010 429 L HA -0.273 4.067 4.340 0.000 0.000 0.219 429 L C 2.806 179.665 176.870 -0.019 0.000 1.077 429 L CA 1.494 56.324 54.840 -0.017 0.000 0.773 429 L CB -0.902 41.155 42.059 -0.005 0.000 0.892 429 L HN 0.165 nan 8.230 nan 0.000 0.436 430 A N -0.763 122.044 122.820 -0.021 0.000 2.093 430 A HA -0.280 4.040 4.320 0.000 0.000 0.222 430 A C 2.204 179.775 177.584 -0.022 0.000 1.162 430 A CA 1.926 53.949 52.037 -0.023 0.000 0.655 430 A CB -0.494 18.487 19.000 -0.032 0.000 0.805 430 A HN 0.618 nan 8.150 nan 0.000 0.461 431 Q N -1.255 118.531 119.800 -0.023 0.000 2.331 431 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 431 Q C 1.671 177.658 176.000 -0.021 0.000 0.944 431 Q CA 0.713 56.503 55.803 -0.021 0.000 0.892 431 Q CB 0.004 28.729 28.738 -0.022 0.000 0.983 431 Q HN 0.781 nan 8.270 nan 0.000 0.482 432 Q N 0.513 120.299 119.800 -0.023 0.000 2.482 432 Q HA 0.011 4.351 4.340 0.000 0.000 0.209 432 Q C 0.220 176.203 176.000 -0.028 0.000 0.961 432 Q CA 0.289 56.075 55.803 -0.028 0.000 0.945 432 Q CB 0.501 29.220 28.738 -0.032 0.000 1.012 432 Q HN 0.146 nan 8.270 nan 0.000 0.515 433 V N -2.488 117.413 119.914 -0.022 0.000 3.007 433 V HA 0.495 4.615 4.120 0.000 0.000 0.311 433 V C -0.549 175.537 176.094 -0.013 0.000 1.120 433 V CA -1.146 61.143 62.300 -0.018 0.000 0.980 433 V CB 2.059 33.872 31.823 -0.015 0.000 1.033 433 V HN 0.137 nan 8.190 nan 0.000 0.429 434 E N 1.664 121.859 120.200 -0.008 0.000 2.518 434 E HA 0.651 5.001 4.350 0.000 0.000 0.241 434 E C -0.614 175.985 176.600 -0.001 0.000 0.899 434 E CA -0.892 55.506 56.400 -0.004 0.000 0.888 434 E CB 1.662 31.361 29.700 -0.001 0.000 1.426 434 E HN 0.569 nan 8.360 nan 0.000 0.401 435 S N 1.140 116.842 115.700 0.003 0.000 2.672 435 S HA 0.412 4.882 4.470 0.000 0.000 0.276 435 S C -2.168 172.440 174.600 0.012 0.000 1.207 435 S CA -0.988 57.215 58.200 0.006 0.000 1.002 435 S CB 0.890 64.095 63.200 0.009 0.000 0.998 435 S HN 0.416 nan 8.310 nan 0.000 0.542 436 P HA 0.555 nan 4.420 nan 0.000 0.290 436 P C -1.639 175.658 177.300 -0.006 0.000 1.276 436 P CA -0.440 62.664 63.100 0.007 0.000 0.808 436 P CB 1.182 32.890 31.700 0.014 0.000 0.966 437 A N 3.459 126.269 122.820 -0.016 0.000 2.435 437 A HA 0.679 4.999 4.320 0.000 0.000 0.304 437 A C -1.330 176.223 177.584 -0.051 0.000 1.064 437 A CA -0.861 51.160 52.037 -0.026 0.000 0.727 437 A CB 1.429 20.421 19.000 -0.014 0.000 1.284 437 A HN 0.592 nan 8.150 nan 0.000 0.415 438 L N 2.266 123.448 121.223 -0.068 0.000 2.346 438 L HA 0.625 4.965 4.340 0.000 0.000 0.276 438 L C -1.155 175.693 176.870 -0.037 0.000 1.006 438 L CA -0.770 54.002 54.840 -0.114 0.000 0.817 438 L CB 1.475 43.418 42.059 -0.193 0.000 1.272 438 L HN 0.668 nan 8.230 nan 0.000 0.421 439 I N 5.312 125.892 120.570 0.017 0.000 2.362 439 I HA 0.384 4.554 4.170 0.000 0.000 0.289 439 I C -0.519 175.693 176.117 0.157 0.000 0.994 439 I CA -0.425 60.932 61.300 0.095 0.000 1.158 439 I CB 1.736 39.813 38.000 0.127 0.000 1.315 439 I HN 0.417 nan 8.210 nan 0.000 0.451 440 I N 6.877 127.519 120.570 0.119 0.000 2.389 440 I HA 0.405 4.575 4.170 0.000 0.000 0.288 440 I C -0.556 175.650 176.117 0.148 0.000 0.999 440 I CA -0.818 60.554 61.300 0.119 0.000 1.129 440 I CB 1.958 39.998 38.000 0.067 0.000 1.288 440 I HN 0.181 nan 8.210 nan 0.000 0.444 441 V N 5.064 125.092 119.914 0.190 0.000 2.459 441 V HA 0.953 5.073 4.120 0.000 0.000 0.295 441 V C 0.293 176.468 176.094 0.135 0.000 1.029 441 V CA -0.304 62.105 62.300 0.182 0.000 0.874 441 V CB 1.452 33.441 31.823 0.276 0.000 0.985 441 V HN 1.030 nan 8.190 nan 0.000 0.438 442 G N 3.680 112.545 108.800 0.108 0.000 2.352 442 G HA2 0.202 4.162 3.960 0.000 0.000 0.303 442 G HA3 0.202 4.162 3.960 0.000 0.000 0.303 442 G C -0.334 174.614 174.900 0.079 0.000 1.593 442 G CA -0.681 44.475 45.100 0.093 0.000 0.963 442 G HN 0.555 nan 8.290 nan 0.000 0.685 443 R N 0.040 120.567 120.500 0.044 0.000 2.200 443 R HA -0.075 4.266 4.340 0.000 0.000 0.234 443 R C 2.665 179.043 176.300 0.129 0.000 1.127 443 R CA 2.472 58.557 56.100 -0.024 0.000 0.989 443 R CB -0.226 29.912 30.300 -0.270 0.000 0.869 443 R HN 1.043 nan 8.270 nan 0.000 0.459 444 V N -3.127 116.945 119.914 0.263 0.000 2.970 444 V HA -0.060 4.060 4.120 0.000 0.000 0.260 444 V C 1.820 177.993 176.094 0.132 0.000 1.100 444 V CA 1.205 63.681 62.300 0.293 0.000 1.122 444 V CB -0.314 31.643 31.823 0.224 0.000 0.721 444 V HN 0.037 nan 8.190 nan 0.000 0.483 445 V N 1.131 121.092 119.914 0.079 0.000 2.626 445 V HA -0.133 3.987 4.120 0.000 0.000 0.252 445 V C 3.077 179.138 176.094 -0.055 0.000 1.067 445 V CA 1.717 64.012 62.300 -0.009 0.000 1.081 445 V CB -1.274 30.533 31.823 -0.027 0.000 0.686 445 V HN 0.631 nan 8.190 nan 0.000 0.468 446 A N 1.542 124.376 122.820 0.023 0.000 1.884 446 A HA -0.190 4.130 4.320 0.000 0.000 0.219 446 A C 1.858 179.456 177.584 0.024 0.000 1.197 446 A CA 2.129 54.188 52.037 0.037 0.000 0.637 446 A CB -0.761 18.281 19.000 0.070 0.000 0.827 446 A HN 0.709 nan 8.150 nan 0.000 0.450 447 L N -2.472 118.773 121.223 0.036 0.000 2.930 447 L HA 0.248 4.589 4.340 0.000 0.000 0.250 447 L C 1.586 178.467 176.870 0.019 0.000 1.320 447 L CA 0.159 55.011 54.840 0.019 0.000 1.163 447 L CB -0.359 41.686 42.059 -0.023 0.000 1.542 447 L HN 0.358 nan 8.230 nan 0.000 0.428 448 R N 0.718 121.213 120.500 -0.008 0.000 2.062 448 R HA -0.086 4.254 4.340 0.000 0.000 0.226 448 R C 0.578 176.892 176.300 0.024 0.000 1.125 448 R CA 1.261 57.355 56.100 -0.009 0.000 0.966 448 R CB 0.088 30.334 30.300 -0.090 0.000 0.861 448 R HN 0.525 nan 8.270 nan 0.000 0.433 449 D N 0.704 121.122 120.400 0.031 0.000 3.110 449 D HA 0.043 4.684 4.640 0.000 0.000 0.254 449 D C 0.247 176.577 176.300 0.050 0.000 1.283 449 D CA 0.167 54.195 54.000 0.047 0.000 0.944 449 D CB 0.430 41.265 40.800 0.058 0.000 1.066 449 D HN 0.206 nan 8.370 nan 0.000 0.496 450 K N 0.329 120.761 120.400 0.054 0.000 2.603 450 K HA 0.137 4.457 4.320 0.000 0.000 0.216 450 K C 0.831 177.472 176.600 0.068 0.000 1.562 450 K CA -0.019 56.300 56.287 0.053 0.000 1.012 450 K CB 0.854 33.382 32.500 0.046 0.000 1.280 450 K HN 0.141 nan 8.250 nan 0.000 0.620 451 L N 0.269 121.542 121.223 0.083 0.000 3.327 451 L HA 0.260 4.600 4.340 0.000 0.000 0.299 451 L C 0.248 177.230 176.870 0.188 0.000 1.201 451 L CA -0.295 54.618 54.840 0.123 0.000 1.059 451 L CB 0.657 42.786 42.059 0.117 0.000 1.488 451 L HN 0.114 nan 8.230 nan 0.000 0.609 452 N N 1.446 120.219 118.700 0.122 0.000 2.447 452 N HA -0.071 4.669 4.740 0.000 0.000 0.263 452 N C 0.315 175.896 175.510 0.118 0.000 1.226 452 N CA 0.271 53.366 53.050 0.074 0.000 0.906 452 N CB 0.596 39.081 38.487 -0.003 0.000 1.060 452 N HN 0.406 nan 8.380 nan 0.000 0.468 453 W N 4.707 126.018 121.300 0.017 0.000 2.782 453 W HA 0.109 4.769 4.660 0.000 0.000 0.268 453 W C 0.643 177.190 176.519 0.047 0.000 1.043 453 W CA -0.237 57.114 57.345 0.010 0.000 1.387 453 W CB -0.736 28.716 29.460 -0.013 0.000 0.904 453 W HN 0.377 nan 8.180 nan 0.000 0.625 454 F N 2.922 122.016 119.950 -1.427 0.000 2.060 454 F HA 0.206 4.733 4.527 0.000 0.000 0.295 454 F C 0.994 176.470 175.800 -0.539 0.000 1.120 454 F CA 1.922 59.133 58.000 -1.314 0.000 1.205 454 F CB -0.294 37.875 39.000 -1.385 0.000 0.986 454 F HN -0.156 nan 8.300 nan 0.000 0.470 455 S N -1.507 113.864 115.700 -0.549 0.000 2.643 455 S HA 0.330 4.800 4.470 0.000 0.000 0.270 455 S C -0.276 174.042 174.600 -0.470 0.000 1.166 455 S CA -0.686 57.177 58.200 -0.562 0.000 0.815 455 S CB 0.925 63.684 63.200 -0.736 0.000 1.139 455 S HN 0.249 nan 8.310 nan 0.000 0.472 456 N N 0.948 119.420 118.700 -0.378 0.000 2.184 456 N HA 0.213 4.953 4.740 0.000 0.000 0.206 456 N C -0.610 174.774 175.510 -0.211 0.000 1.151 456 N CA 0.057 52.944 53.050 -0.272 0.000 0.878 456 N CB -0.007 38.411 38.487 -0.115 0.000 1.014 456 N HN 0.650 nan 8.380 nan 0.000 0.512 457 H N 0.000 119.012 119.070 -0.097 0.000 2.539 457 H HA 0.000 4.556 4.556 0.000 0.000 0.296 457 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 457 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 457 H HN 0.000 nan 8.280 nan 0.000 0.496