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 2j7a_1_D DATA FIRST_RESID 26 DATA SEQUENCE GCSDVSTELK TPVYKTKLTA EEIRNSAFKP EFPKQYASYE RNDETTVMTE DATA SEQUENCE YKGSVPFNKN DNVNPLPEGY RHAQPYLKNL WLGYPFMYEY REARGHTYAI DATA SEQUENCE QDFLHIDRIN RYAEKGGLPA TCWNCKTPKM MEWVKESGDG FWAKDVNEFR DATA SEQUENCE DKIDMKDHTI GCATCHDPQT MELRITSVPL TDYLVSQGKD PKKLPRNEMR DATA SEQUENCE ALVCGQCHVE YYFNGPTMGV NKKPVFPWAE GFDPADMYRY YDKHGDLQVK DATA SEQUENCE GFEGKFADWT HPASKTPMIK AQHPEYETWI NGTHGAAGVT CADCHMSYTR DATA SEQUENCE SDDKKKISSH WWTSPMKDPE MRACRQCHSD KTPDYLKSRV LFTQKRTFDL DATA SEQUENCE LLAAQEVSVK AHEAVRLANE YQGAKAAGYD DLMIQAREMV RKGQFFWDYV DATA SEQUENCE SAENSVGFHN PAKALDTLAQ SQQFSQKAID LAMEATQYGI GKDLSGDIKT DATA SEQUENCE IVPPILKMNR KLQQDPEFMK THKWFQYLPV LPKADQVWDG QKRL 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 26 G C 0.000 174.901 174.900 0.001 0.000 0.946 26 G CA 0.000 45.101 45.100 0.001 0.000 0.502 27 C N 0.071 119.372 119.300 0.001 0.000 2.534 27 C HA 0.712 5.169 4.460 -0.005 0.000 0.385 27 C C 1.471 176.462 174.990 0.001 0.000 1.264 27 C CA -0.075 58.943 59.018 0.001 0.000 2.342 27 C CB 0.984 28.724 27.740 0.001 0.000 2.564 27 C HN 0.792 nan 8.230 nan 0.000 0.603 28 S N 0.455 116.155 115.700 0.001 0.000 2.580 28 S HA 0.149 4.616 4.470 -0.005 0.000 0.274 28 S C 0.608 175.209 174.600 0.001 0.000 1.329 28 S CA -0.322 57.878 58.200 0.001 0.000 1.036 28 S CB 0.365 63.566 63.200 0.001 0.000 0.919 28 S HN 0.822 nan 8.310 nan 0.000 0.515 29 D N 1.940 122.340 120.400 0.001 0.000 2.363 29 D HA 0.091 4.728 4.640 -0.005 0.000 0.214 29 D C 0.069 176.369 176.300 0.000 0.000 1.093 29 D CA -0.180 53.821 54.000 0.001 0.000 0.837 29 D CB -0.122 40.679 40.800 0.001 0.000 0.948 29 D HN 0.238 nan 8.370 nan 0.000 0.507 30 V N 1.495 121.409 119.914 0.000 0.000 2.157 30 V HA 0.024 4.141 4.120 -0.005 0.000 0.241 30 V C 1.146 177.240 176.094 -0.001 0.000 1.349 30 V CA 0.290 62.590 62.300 -0.000 0.000 1.319 30 V CB -0.186 31.637 31.823 0.000 0.000 1.421 30 V HN 0.182 nan 8.190 nan 0.000 0.501 31 S N 1.618 117.317 115.700 -0.001 0.000 2.446 31 S HA -0.022 4.445 4.470 -0.005 0.000 0.225 31 S C 1.112 175.711 174.600 -0.002 0.000 1.016 31 S CA 0.507 58.706 58.200 -0.001 0.000 0.943 31 S CB 0.167 63.366 63.200 -0.001 0.000 0.786 31 S HN 0.730 nan 8.310 nan 0.000 0.508 32 T N 3.254 117.807 114.554 -0.002 0.000 2.733 32 T HA 0.311 4.658 4.350 -0.005 0.000 0.294 32 T C -0.371 174.326 174.700 -0.004 0.000 0.956 32 T CA -0.306 61.792 62.100 -0.004 0.000 0.987 32 T CB 1.019 69.885 68.868 -0.003 0.000 0.920 32 T HN 0.224 nan 8.240 nan 0.000 0.470 33 E N 2.197 122.394 120.200 -0.006 0.000 2.204 33 E HA 0.342 4.689 4.350 -0.005 0.000 0.276 33 E C -0.406 176.189 176.600 -0.008 0.000 0.974 33 E CA -0.778 55.618 56.400 -0.006 0.000 0.815 33 E CB 1.803 31.500 29.700 -0.005 0.000 1.119 33 E HN 0.425 nan 8.360 nan 0.000 0.393 34 L N 3.320 124.538 121.223 -0.008 0.000 2.418 34 L HA 0.160 4.497 4.340 -0.005 0.000 0.274 34 L C -0.365 176.498 176.870 -0.011 0.000 1.135 34 L CA 0.591 55.425 54.840 -0.011 0.000 0.870 34 L CB 0.112 42.166 42.059 -0.010 0.000 1.154 34 L HN 0.410 nan 8.230 nan 0.000 0.462 35 K N 2.238 122.628 120.400 -0.017 0.000 2.426 35 K HA 0.348 4.665 4.320 -0.005 0.000 0.251 35 K C -0.629 175.955 176.600 -0.026 0.000 0.941 35 K CA -0.755 55.520 56.287 -0.020 0.000 0.808 35 K CB 2.169 34.654 32.500 -0.026 0.000 1.265 35 K HN 0.372 nan 8.250 nan 0.000 0.432 36 T N 4.137 118.679 114.554 -0.020 0.000 2.784 36 T HA 0.093 4.440 4.350 -0.005 0.000 0.291 36 T C -2.241 172.416 174.700 -0.071 0.000 0.942 36 T CA -0.843 61.244 62.100 -0.021 0.000 1.161 36 T CB -0.120 68.750 68.868 0.004 0.000 0.885 36 T HN 0.259 nan 8.240 nan 0.000 0.534 37 P HA 0.103 nan 4.420 nan 0.000 0.261 37 P C -0.789 176.251 177.300 -0.433 0.000 1.173 37 P CA -0.023 62.899 63.100 -0.298 0.000 0.760 37 P CB 0.345 31.872 31.700 -0.289 0.000 0.783 38 V N 4.558 124.193 119.914 -0.464 0.000 2.715 38 V HA 0.455 4.572 4.120 -0.005 0.000 0.310 38 V C -0.579 175.223 176.094 -0.487 0.000 1.054 38 V CA -0.460 61.629 62.300 -0.351 0.000 0.928 38 V CB 1.377 33.124 31.823 -0.127 0.000 1.007 38 V HN 0.393 nan 8.190 nan 0.000 0.437 39 Y N 2.213 122.576 120.300 0.105 0.000 2.442 39 Y HA 0.718 5.265 4.550 -0.005 0.000 0.344 39 Y C -0.156 175.812 175.900 0.114 0.000 0.976 39 Y CA -1.015 57.171 58.100 0.142 0.000 1.040 39 Y CB 2.144 40.742 38.460 0.231 0.000 1.228 39 Y HN 0.492 nan 8.280 nan 0.000 0.451 40 K N 2.184 122.731 120.400 0.244 0.000 2.604 40 K HA 0.400 4.717 4.320 -0.005 0.000 0.247 40 K C -0.546 176.123 176.600 0.114 0.000 0.956 40 K CA -0.392 55.985 56.287 0.149 0.000 0.896 40 K CB 0.933 33.483 32.500 0.083 0.000 1.131 40 K HN 0.751 nan 8.250 nan 0.000 0.440 41 T N 0.111 114.728 114.554 0.106 0.000 2.849 41 T HA 0.379 4.726 4.350 -0.005 0.000 0.276 41 T C 0.623 175.309 174.700 -0.024 0.000 0.971 41 T CA -0.428 61.688 62.100 0.027 0.000 0.949 41 T CB 0.963 69.859 68.868 0.048 0.000 1.093 41 T HN 0.568 nan 8.240 nan 0.000 0.545 42 K N -0.251 120.103 120.400 -0.077 0.000 2.374 42 K HA 0.329 4.646 4.320 -0.005 0.000 0.196 42 K C 0.280 176.824 176.600 -0.095 0.000 1.023 42 K CA -0.093 56.146 56.287 -0.080 0.000 1.103 42 K CB -0.126 32.317 32.500 -0.096 0.000 0.848 42 K HN 0.446 nan 8.250 nan 0.000 0.528 43 L N 1.469 122.618 121.223 -0.123 0.000 2.453 43 L HA 0.108 4.445 4.340 -0.005 0.000 0.261 43 L C 1.006 177.819 176.870 -0.095 0.000 1.179 43 L CA -0.507 54.237 54.840 -0.160 0.000 0.813 43 L CB 0.507 42.385 42.059 -0.301 0.000 1.110 43 L HN 0.108 nan 8.230 nan 0.000 0.466 44 T N -1.606 112.894 114.554 -0.090 0.000 2.849 44 T HA 0.360 4.707 4.350 -0.005 0.000 0.284 44 T C 1.075 175.756 174.700 -0.031 0.000 1.004 44 T CA -0.207 61.862 62.100 -0.051 0.000 1.021 44 T CB 1.526 70.366 68.868 -0.046 0.000 1.013 44 T HN 0.652 nan 8.240 nan 0.000 0.527 45 A N 1.008 123.820 122.820 -0.013 0.000 2.076 45 A HA -0.045 4.272 4.320 -0.005 0.000 0.220 45 A C 1.937 179.523 177.584 0.003 0.000 1.160 45 A CA 1.312 53.351 52.037 0.003 0.000 0.653 45 A CB -0.548 18.453 19.000 0.001 0.000 0.801 45 A HN 0.931 nan 8.150 nan 0.000 0.455 46 E N -0.277 119.916 120.200 -0.012 0.000 2.538 46 E HA 0.120 4.466 4.350 -0.005 0.000 0.207 46 E C -0.149 176.444 176.600 -0.012 0.000 1.002 46 E CA -0.325 56.064 56.400 -0.019 0.000 0.952 46 E CB -0.264 29.417 29.700 -0.032 0.000 1.031 46 E HN 0.460 nan 8.360 nan 0.000 0.476 47 E N 1.959 122.154 120.200 -0.008 0.000 2.480 47 E HA -0.021 4.326 4.350 -0.005 0.000 0.258 47 E C 0.742 177.400 176.600 0.097 0.000 0.984 47 E CA 0.175 56.572 56.400 -0.005 0.000 0.930 47 E CB 0.323 29.954 29.700 -0.115 0.000 0.936 47 E HN 0.462 nan 8.360 nan 0.000 0.466 48 I N 0.710 121.347 120.570 0.112 0.000 4.439 48 I HA 0.323 4.490 4.170 -0.005 0.000 0.331 48 I C 0.132 176.389 176.117 0.233 0.000 1.345 48 I CA -0.616 60.783 61.300 0.164 0.000 1.193 48 I CB 0.412 38.434 38.000 0.036 0.000 1.221 48 I HN 0.075 nan 8.210 nan 0.000 0.429 49 R N 2.478 123.097 120.500 0.199 0.000 2.442 49 R HA 0.246 4.583 4.340 -0.005 0.000 0.291 49 R C 0.515 176.968 176.300 0.256 0.000 1.069 49 R CA -0.267 55.912 56.100 0.130 0.000 1.022 49 R CB 0.308 30.630 30.300 0.037 0.000 0.976 49 R HN 0.237 nan 8.270 nan 0.000 0.443 50 N N 1.096 119.919 118.700 0.205 0.000 2.142 50 N HA -0.166 4.571 4.740 -0.005 0.000 0.186 50 N C 1.728 177.471 175.510 0.388 0.000 1.023 50 N CA 1.829 55.065 53.050 0.310 0.000 0.852 50 N CB -0.293 38.327 38.487 0.222 0.000 0.998 50 N HN 0.608 nan 8.380 nan 0.000 0.424 51 S N 0.796 116.613 115.700 0.195 0.000 2.420 51 S HA -0.096 4.371 4.470 -0.005 0.000 0.237 51 S C 2.038 176.603 174.600 -0.058 0.000 1.023 51 S CA 1.183 59.393 58.200 0.017 0.000 0.991 51 S CB -0.336 62.861 63.200 -0.005 0.000 0.792 51 S HN 0.346 nan 8.310 nan 0.000 0.488 52 A N 0.444 123.265 122.820 0.002 0.000 2.015 52 A HA 0.227 4.544 4.320 -0.005 0.000 0.219 52 A C 1.775 179.252 177.584 -0.177 0.000 1.163 52 A CA 0.955 52.919 52.037 -0.120 0.000 0.646 52 A CB -0.840 18.048 19.000 -0.186 0.000 0.806 52 A HN 0.583 nan 8.150 nan 0.000 0.448 53 F N -0.161 119.767 119.950 -0.037 0.000 2.416 53 F HA 0.053 4.577 4.527 -0.005 0.000 0.296 53 F C 2.148 177.920 175.800 -0.048 0.000 1.099 53 F CA 1.265 59.287 58.000 0.036 0.000 1.427 53 F CB 0.033 39.111 39.000 0.129 0.000 1.079 53 F HN 0.134 nan 8.300 nan 0.000 0.536 54 K N 0.717 121.017 120.400 -0.167 0.000 2.063 54 K HA -0.174 4.143 4.320 -0.005 0.000 0.208 54 K C -0.791 175.665 176.600 -0.240 0.000 1.048 54 K CA 1.557 57.546 56.287 -0.495 0.000 0.928 54 K CB -1.133 30.733 32.500 -1.057 0.000 0.713 54 K HN 0.143 nan 8.250 nan 0.000 0.442 55 P HA -0.153 nan 4.420 nan 0.000 0.215 55 P C 0.589 177.756 177.300 -0.222 0.000 1.153 55 P CA 1.313 64.304 63.100 -0.183 0.000 0.853 55 P CB 0.002 31.599 31.700 -0.171 0.000 0.788 56 E N -1.388 118.627 120.200 -0.307 0.000 2.216 56 E HA -0.007 4.340 4.350 -0.005 0.000 0.192 56 E C 0.203 176.263 176.600 -0.900 0.000 0.988 56 E CA 0.857 56.881 56.400 -0.627 0.000 0.834 56 E CB -0.146 29.063 29.700 -0.819 0.000 0.772 56 E HN 0.378 nan 8.360 nan 0.000 0.479 57 F N 1.164 121.098 119.950 -0.028 0.000 2.584 57 F HA 0.244 4.768 4.527 -0.005 0.000 0.328 57 F C -1.809 173.996 175.800 0.008 0.000 1.407 57 F CA -1.861 56.123 58.000 -0.026 0.000 1.145 57 F CB 1.480 40.438 39.000 -0.069 0.000 1.440 57 F HN -0.130 nan 8.300 nan 0.000 0.580 58 P HA -0.125 nan 4.420 nan 0.000 0.221 58 P C 1.087 178.456 177.300 0.116 0.000 1.150 58 P CA 1.297 64.446 63.100 0.083 0.000 0.800 58 P CB 0.391 32.098 31.700 0.012 0.000 0.787 59 K N -0.105 120.356 120.400 0.102 0.000 2.025 59 K HA -0.127 4.190 4.320 -0.005 0.000 0.207 59 K C 2.406 179.034 176.600 0.045 0.000 1.049 59 K CA 1.403 57.735 56.287 0.074 0.000 0.933 59 K CB -0.310 32.234 32.500 0.075 0.000 0.714 59 K HN 0.037 nan 8.250 nan 0.000 0.438 60 Q N -0.575 119.230 119.800 0.008 0.000 2.172 60 Q HA -0.101 4.236 4.340 -0.005 0.000 0.200 60 Q C 1.711 177.616 176.000 -0.159 0.000 0.964 60 Q CA 1.228 56.910 55.803 -0.201 0.000 0.855 60 Q CB -0.204 28.250 28.738 -0.473 0.000 0.918 60 Q HN 0.337 nan 8.270 nan 0.000 0.444 61 Y N 0.360 120.611 120.300 -0.082 0.000 2.163 61 Y HA -0.201 4.346 4.550 -0.005 0.000 0.288 61 Y C 2.164 178.101 175.900 0.061 0.000 1.136 61 Y CA 1.400 59.509 58.100 0.015 0.000 1.147 61 Y CB -0.283 38.203 38.460 0.044 0.000 0.987 61 Y HN 0.136 nan 8.280 nan 0.000 0.509 62 A N -1.459 121.475 122.820 0.190 0.000 2.019 62 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 62 A C 2.408 179.964 177.584 -0.046 0.000 1.164 62 A CA 1.845 53.928 52.037 0.077 0.000 0.644 62 A CB -1.134 17.898 19.000 0.052 0.000 0.805 62 A HN 0.476 nan 8.150 nan 0.000 0.449 63 S N -1.829 113.840 115.700 -0.052 0.000 2.355 63 S HA -0.186 4.281 4.470 -0.005 0.000 0.222 63 S C 1.889 176.398 174.600 -0.152 0.000 1.031 63 S CA 1.459 59.602 58.200 -0.095 0.000 0.993 63 S CB -0.553 62.631 63.200 -0.026 0.000 0.859 63 S HN 0.708 nan 8.310 nan 0.000 0.453 64 Y N 2.072 122.201 120.300 -0.285 0.000 2.241 64 Y HA -0.108 4.439 4.550 -0.005 0.000 0.286 64 Y C 1.976 177.716 175.900 -0.266 0.000 1.166 64 Y CA 2.172 60.086 58.100 -0.310 0.000 1.203 64 Y CB -0.437 37.781 38.460 -0.402 0.000 0.977 64 Y HN 0.401 nan 8.280 nan 0.000 0.529 65 E N -0.293 119.698 120.200 -0.349 0.000 2.347 65 E HA -0.146 4.201 4.350 -0.005 0.000 0.196 65 E C 2.046 178.419 176.600 -0.379 0.000 1.008 65 E CA 0.507 56.688 56.400 -0.365 0.000 0.852 65 E CB -0.035 29.568 29.700 -0.161 0.000 0.783 65 E HN 0.554 nan 8.360 nan 0.000 0.505 66 R N 0.775 120.986 120.500 -0.482 0.000 2.193 66 R HA -0.041 4.296 4.340 -0.005 0.000 0.229 66 R C 1.567 177.515 176.300 -0.587 0.000 1.110 66 R CA 0.642 56.279 56.100 -0.773 0.000 0.988 66 R CB -0.224 29.224 30.300 -1.419 0.000 0.871 66 R HN 0.148 nan 8.270 nan 0.000 0.458 67 N N 1.212 119.745 118.700 -0.278 0.000 2.588 67 N HA -0.133 4.604 4.740 -0.005 0.000 0.190 67 N C 0.486 176.017 175.510 0.036 0.000 1.094 67 N CA 1.008 54.095 53.050 0.061 0.000 0.921 67 N CB -0.057 38.442 38.487 0.020 0.000 0.959 67 N HN 0.248 nan 8.380 nan 0.000 0.448 68 D N 0.705 121.040 120.400 -0.110 0.000 2.277 68 D HA -0.071 4.566 4.640 -0.005 0.000 0.208 68 D C 0.737 177.172 176.300 0.226 0.000 0.962 68 D CA 0.439 54.420 54.000 -0.031 0.000 0.865 68 D CB -0.014 40.698 40.800 -0.146 0.000 0.939 68 D HN 0.226 nan 8.370 nan 0.000 0.510 69 E N 1.007 121.283 120.200 0.128 0.000 2.406 69 E HA -0.043 4.304 4.350 -0.005 0.000 0.258 69 E C -0.231 176.497 176.600 0.213 0.000 1.043 69 E CA 0.659 57.151 56.400 0.152 0.000 0.929 69 E CB 0.497 30.275 29.700 0.131 0.000 0.969 69 E HN -0.097 nan 8.360 nan 0.000 0.462 70 T N 2.451 117.087 114.554 0.136 0.000 3.571 70 T HA 0.135 4.482 4.350 -0.005 0.000 0.292 70 T C 0.567 175.277 174.700 0.016 0.000 0.994 70 T CA 0.355 62.485 62.100 0.050 0.000 0.996 70 T CB -0.172 68.629 68.868 -0.111 0.000 1.185 70 T HN 0.504 nan 8.240 nan 0.000 0.482 71 T N -2.156 112.423 114.554 0.042 0.000 2.969 71 T HA 0.385 4.732 4.350 -0.005 0.000 0.258 71 T C 0.331 175.040 174.700 0.015 0.000 0.962 71 T CA -0.023 62.089 62.100 0.020 0.000 0.903 71 T CB 0.312 69.194 68.868 0.023 0.000 1.177 71 T HN 0.122 nan 8.240 nan 0.000 0.511 72 V N 3.974 123.910 119.914 0.036 0.000 2.407 72 V HA 0.536 4.653 4.120 -0.005 0.000 0.278 72 V C -0.122 175.965 176.094 -0.012 0.000 1.037 72 V CA -0.547 61.768 62.300 0.025 0.000 0.900 72 V CB 1.194 33.058 31.823 0.068 0.000 0.983 72 V HN 0.451 nan 8.190 nan 0.000 0.459 73 M N 4.022 123.595 119.600 -0.046 0.000 2.537 73 M HA 0.492 4.969 4.480 -0.005 0.000 0.324 73 M C 0.397 176.670 176.300 -0.044 0.000 1.187 73 M CA -0.289 54.956 55.300 -0.091 0.000 0.993 73 M CB 1.936 34.412 32.600 -0.207 0.000 1.666 73 M HN 0.838 nan 8.290 nan 0.000 0.461 74 T N -1.959 112.574 114.554 -0.035 0.000 2.849 74 T HA 0.364 4.711 4.350 -0.005 0.000 0.272 74 T C 0.994 175.698 174.700 0.007 0.000 1.046 74 T CA -0.314 61.776 62.100 -0.017 0.000 0.983 74 T CB 0.928 69.783 68.868 -0.022 0.000 1.721 74 T HN 0.554 nan 8.240 nan 0.000 0.594 75 E N -0.098 120.088 120.200 -0.024 0.000 2.017 75 E HA -0.058 4.289 4.350 -0.005 0.000 0.193 75 E C 1.462 177.931 176.600 -0.217 0.000 0.997 75 E CA 1.768 58.086 56.400 -0.138 0.000 0.804 75 E CB -0.528 29.049 29.700 -0.206 0.000 0.757 75 E HN 0.749 nan 8.360 nan 0.000 0.448 76 Y N -1.005 119.316 120.300 0.035 0.000 2.462 76 Y HA 0.283 4.830 4.550 -0.005 0.000 0.253 76 Y C 0.837 176.806 175.900 0.115 0.000 1.095 76 Y CA -0.192 57.914 58.100 0.011 0.000 1.283 76 Y CB 0.704 39.065 38.460 -0.164 0.000 1.138 76 Y HN -0.179 nan 8.280 nan 0.000 0.522 77 K N -0.543 119.962 120.400 0.176 0.000 1.995 77 K HA 0.812 5.129 4.320 -0.005 0.000 0.244 77 K C 0.048 176.669 176.600 0.035 0.000 1.045 77 K CA -0.081 56.284 56.287 0.129 0.000 0.905 77 K CB 0.971 33.538 32.500 0.112 0.000 1.543 77 K HN 0.122 nan 8.250 nan 0.000 0.609 78 G N -0.321 108.496 108.800 0.028 0.000 2.343 78 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.465 78 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.465 78 G C -0.481 174.430 174.900 0.018 0.000 1.282 78 G CA -0.235 44.862 45.100 -0.004 0.000 0.996 78 G HN 0.239 nan 8.290 nan 0.000 0.521 79 S N -0.854 114.857 115.700 0.019 0.000 2.554 79 S HA 0.349 4.816 4.470 -0.005 0.000 0.226 79 S C 0.579 175.184 174.600 0.009 0.000 0.980 79 S CA 0.240 58.462 58.200 0.037 0.000 0.939 79 S CB 0.630 63.883 63.200 0.088 0.000 0.832 79 S HN 0.828 nan 8.310 nan 0.000 0.486 80 V N 5.150 125.073 119.914 0.014 0.000 2.385 80 V HA 0.244 4.361 4.120 -0.005 0.000 0.269 80 V C -2.083 174.048 176.094 0.062 0.000 1.043 80 V CA -1.791 60.523 62.300 0.023 0.000 0.906 80 V CB 0.863 32.695 31.823 0.014 0.000 0.995 80 V HN 0.118 nan 8.190 nan 0.000 0.467 81 P HA 0.112 nan 4.420 nan 0.000 0.225 81 P C -0.154 177.104 177.300 -0.070 0.000 1.768 81 P CA -0.302 62.739 63.100 -0.099 0.000 0.943 81 P CB -0.553 31.076 31.700 -0.118 0.000 1.936 82 F N -0.538 119.374 119.950 -0.064 0.000 2.444 82 F HA 0.323 4.847 4.527 -0.005 0.000 0.331 82 F C 0.403 176.206 175.800 0.004 0.000 1.167 82 F CA -0.910 57.076 58.000 -0.023 0.000 1.262 82 F CB -0.106 38.884 39.000 -0.017 0.000 1.196 82 F HN -0.132 nan 8.300 nan 0.000 0.583 83 N N 2.724 121.498 118.700 0.123 0.000 2.442 83 N HA 0.053 4.790 4.740 -0.005 0.000 0.265 83 N C 0.382 175.976 175.510 0.140 0.000 1.138 83 N CA -0.204 52.887 53.050 0.067 0.000 0.956 83 N CB 1.369 39.950 38.487 0.157 0.000 1.067 83 N HN 0.683 nan 8.380 nan 0.000 0.474 84 K N 1.064 121.466 120.400 0.003 0.000 2.432 84 K HA -0.044 4.273 4.320 -0.005 0.000 0.196 84 K C 1.126 177.924 176.600 0.331 0.000 1.038 84 K CA 0.493 56.849 56.287 0.115 0.000 0.986 84 K CB 0.176 32.658 32.500 -0.030 0.000 0.782 84 K HN 0.533 nan 8.250 nan 0.000 0.485 85 N N 0.313 119.189 118.700 0.293 0.000 2.336 85 N HA -0.085 4.652 4.740 -0.005 0.000 0.189 85 N C -0.411 175.215 175.510 0.193 0.000 1.113 85 N CA 0.377 53.563 53.050 0.226 0.000 0.858 85 N CB 0.293 38.901 38.487 0.201 0.000 0.970 85 N HN -0.077 nan 8.380 nan 0.000 0.471 86 D N 1.513 122.063 120.400 0.250 0.000 2.427 86 D HA 0.120 4.757 4.640 -0.005 0.000 0.226 86 D C -0.399 176.011 176.300 0.183 0.000 1.076 86 D CA -0.435 53.684 54.000 0.198 0.000 0.849 86 D CB 0.444 41.370 40.800 0.208 0.000 1.052 86 D HN 0.261 nan 8.370 nan 0.000 0.515 87 N N 3.095 121.854 118.700 0.099 0.000 2.351 87 N HA 0.033 4.770 4.740 -0.005 0.000 0.254 87 N C 0.119 175.625 175.510 -0.007 0.000 1.241 87 N CA -0.258 52.812 53.050 0.034 0.000 0.883 87 N CB 0.429 38.932 38.487 0.027 0.000 1.202 87 N HN 0.164 nan 8.380 nan 0.000 0.512 88 V N -0.345 119.577 119.914 0.015 0.000 2.806 88 V HA 0.184 4.301 4.120 -0.005 0.000 0.239 88 V C 0.387 176.484 176.094 0.004 0.000 1.113 88 V CA 0.435 62.736 62.300 0.003 0.000 1.137 88 V CB -0.179 31.654 31.823 0.016 0.000 0.865 88 V HN 0.295 nan 8.190 nan 0.000 0.482 89 N N 1.747 120.463 118.700 0.027 0.000 2.515 89 N HA 0.330 5.067 4.740 -0.005 0.000 0.279 89 N C -2.575 172.944 175.510 0.015 0.000 1.164 89 N CA -1.199 51.867 53.050 0.027 0.000 0.982 89 N CB 0.898 39.416 38.487 0.051 0.000 1.170 89 N HN 0.202 nan 8.380 nan 0.000 0.474 90 P HA 0.169 nan 4.420 nan 0.000 0.274 90 P C 0.109 177.420 177.300 0.018 0.000 1.256 90 P CA -0.390 62.709 63.100 -0.003 0.000 0.795 90 P CB 0.894 32.589 31.700 -0.009 0.000 1.038 91 L N 1.736 122.965 121.223 0.011 0.000 2.514 91 L HA 0.036 4.373 4.340 -0.005 0.000 0.280 91 L C -0.556 176.326 176.870 0.019 0.000 1.223 91 L CA -0.880 53.967 54.840 0.012 0.000 0.864 91 L CB -0.391 41.658 42.059 -0.017 0.000 1.118 91 L HN 0.408 nan 8.230 nan 0.000 0.494 92 P HA 0.004 nan 4.420 nan 0.000 0.257 92 P C 0.591 177.960 177.300 0.114 0.000 1.281 92 P CA 0.322 63.456 63.100 0.057 0.000 0.826 92 P CB 0.419 32.138 31.700 0.032 0.000 1.237 93 E N 0.396 120.660 120.200 0.106 0.000 2.127 93 E HA 0.174 4.521 4.350 -0.005 0.000 0.191 93 E C 0.998 177.722 176.600 0.206 0.000 0.964 93 E CA 0.555 57.035 56.400 0.134 0.000 0.832 93 E CB 0.028 29.782 29.700 0.091 0.000 0.790 93 E HN 0.201 nan 8.360 nan 0.000 0.465 94 G N -1.314 107.584 108.800 0.164 0.000 3.176 94 G HA2 0.493 4.450 3.960 -0.005 0.000 0.272 94 G HA3 0.493 4.450 3.960 -0.005 0.000 0.272 94 G C -1.820 173.088 174.900 0.013 0.000 1.349 94 G CA -0.505 44.704 45.100 0.181 0.000 0.953 94 G HN 0.194 nan 8.290 nan 0.000 0.559 95 Y N -0.897 119.233 120.300 -0.283 0.000 2.620 95 Y HA 0.281 4.828 4.550 -0.005 0.000 0.331 95 Y C 1.671 177.372 175.900 -0.331 0.000 1.173 95 Y CA -0.912 56.878 58.100 -0.517 0.000 1.076 95 Y CB 1.324 39.025 38.460 -1.265 0.000 1.336 95 Y HN 0.656 nan 8.280 nan 0.000 0.459 96 R N 0.838 120.767 120.500 -0.951 0.000 2.105 96 R HA -0.116 4.221 4.340 -0.005 0.000 0.239 96 R C -0.709 175.149 176.300 -0.736 0.000 1.135 96 R CA 1.704 57.306 56.100 -0.830 0.000 0.967 96 R CB -0.610 29.110 30.300 -0.967 0.000 0.861 96 R HN 0.629 nan 8.270 nan 0.000 0.442 97 H N 0.514 119.193 119.070 -0.652 0.000 2.724 97 H HA 0.595 5.148 4.556 -0.005 0.000 0.278 97 H C -0.406 175.069 175.328 0.245 0.000 1.159 97 H CA -0.254 55.650 56.048 -0.240 0.000 1.254 97 H CB 1.306 30.728 29.762 -0.567 0.000 1.412 97 H HN 0.413 nan 8.280 nan 0.000 0.488 98 A N 2.645 125.776 122.820 0.518 0.000 2.569 98 A HA 0.469 4.786 4.320 -0.005 0.000 0.290 98 A C -0.963 176.887 177.584 0.444 0.000 1.136 98 A CA -1.039 51.333 52.037 0.558 0.000 0.710 98 A CB 1.534 20.769 19.000 0.393 0.000 1.303 98 A HN 0.678 nan 8.150 nan 0.000 0.413 99 Q N 0.912 120.899 119.800 0.312 0.000 2.506 99 Q HA 0.305 4.642 4.340 -0.005 0.000 0.242 99 Q C -2.061 173.958 176.000 0.032 0.000 1.060 99 Q CA -1.824 54.039 55.803 0.099 0.000 0.826 99 Q CB 1.484 30.255 28.738 0.055 0.000 1.169 99 Q HN 0.447 nan 8.270 nan 0.000 0.521 100 P HA -0.196 nan 4.420 nan 0.000 0.221 100 P C 0.002 177.202 177.300 -0.166 0.000 1.145 100 P CA 1.329 64.354 63.100 -0.124 0.000 0.795 100 P CB 0.148 31.692 31.700 -0.262 0.000 0.775 101 Y N -1.503 118.718 120.300 -0.131 0.000 2.485 101 Y HA 0.189 4.736 4.550 -0.005 0.000 0.260 101 Y C 2.058 177.820 175.900 -0.230 0.000 1.173 101 Y CA -0.499 57.498 58.100 -0.171 0.000 1.252 101 Y CB -0.158 38.177 38.460 -0.208 0.000 1.123 101 Y HN -0.189 nan 8.280 nan 0.000 0.524 102 L N -0.078 121.063 121.223 -0.137 0.000 2.012 102 L HA -0.287 4.050 4.340 -0.005 0.000 0.210 102 L C 2.111 178.827 176.870 -0.257 0.000 1.073 102 L CA 1.702 56.260 54.840 -0.469 0.000 0.748 102 L CB -0.367 41.448 42.059 -0.407 0.000 0.891 102 L HN 0.222 nan 8.230 nan 0.000 0.431 103 K N 0.011 120.446 120.400 0.058 0.000 2.097 103 K HA -0.151 4.166 4.320 -0.005 0.000 0.206 103 K C 1.813 178.544 176.600 0.219 0.000 1.049 103 K CA 1.643 58.051 56.287 0.201 0.000 0.933 103 K CB -0.246 32.385 32.500 0.218 0.000 0.717 103 K HN 0.328 nan 8.250 nan 0.000 0.442 104 N N 1.018 119.830 118.700 0.186 0.000 2.104 104 N HA -0.142 4.595 4.740 -0.005 0.000 0.190 104 N C 1.619 177.397 175.510 0.446 0.000 1.024 104 N CA 1.095 54.323 53.050 0.297 0.000 0.853 104 N CB -0.147 38.432 38.487 0.154 0.000 1.008 104 N HN 0.077 nan 8.380 nan 0.000 0.424 105 L N -1.313 120.048 121.223 0.229 0.000 2.313 105 L HA 0.032 4.369 4.340 -0.005 0.000 0.214 105 L C 0.675 177.872 176.870 0.546 0.000 1.119 105 L CA 0.351 55.367 54.840 0.293 0.000 0.809 105 L CB -0.007 42.165 42.059 0.190 0.000 0.933 105 L HN 0.332 nan 8.230 nan 0.000 0.449 106 W N 0.055 121.588 121.300 0.388 0.000 3.067 106 W HA 0.308 4.965 4.660 -0.005 0.000 0.417 106 W C 0.129 176.682 176.519 0.055 0.000 1.029 106 W CA -1.593 55.872 57.345 0.199 0.000 1.992 106 W CB -0.589 28.910 29.460 0.064 0.000 1.122 106 W HN -0.076 nan 8.180 nan 0.000 0.681 107 L N 1.565 122.947 121.223 0.266 0.000 2.540 107 L HA 0.328 4.665 4.340 -0.005 0.000 0.276 107 L C 1.449 178.332 176.870 0.023 0.000 1.212 107 L CA 2.047 56.924 54.840 0.062 0.000 0.893 107 L CB 0.389 42.431 42.059 -0.028 0.000 1.138 107 L HN 0.462 nan 8.230 nan 0.000 0.491 108 G N 2.442 111.249 108.800 0.012 0.000 2.148 108 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.254 108 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.254 108 G C -0.319 174.558 174.900 -0.038 0.000 0.981 108 G CA 0.399 45.528 45.100 0.047 0.000 0.670 108 G HN 0.768 nan 8.290 nan 0.000 0.528 109 Y N -0.216 119.790 120.300 -0.491 0.000 2.485 109 Y HA 0.595 5.142 4.550 -0.005 0.000 0.345 109 Y C -1.804 173.823 175.900 -0.455 0.000 0.998 109 Y CA -2.206 55.471 58.100 -0.705 0.000 1.059 109 Y CB 2.029 39.502 38.460 -1.647 0.000 1.234 109 Y HN -0.053 nan 8.280 nan 0.000 0.461 110 P HA -0.184 nan 4.420 nan 0.000 0.218 110 P C 1.048 178.131 177.300 -0.361 0.000 1.146 110 P CA 1.682 64.513 63.100 -0.448 0.000 0.820 110 P CB -0.032 31.431 31.700 -0.395 0.000 0.778 111 F N -0.844 118.797 119.950 -0.514 0.000 2.641 111 F HA -0.073 4.452 4.527 -0.005 0.000 0.298 111 F C 2.116 177.958 175.800 0.069 0.000 1.146 111 F CA 0.914 58.748 58.000 -0.276 0.000 1.464 111 F CB -0.942 37.616 39.000 -0.735 0.000 1.101 111 F HN -0.032 nan 8.300 nan 0.000 0.585 112 M N -2.267 117.376 119.600 0.071 0.000 2.492 112 M HA -0.096 4.381 4.480 -0.005 0.000 0.262 112 M C 1.126 177.438 176.300 0.019 0.000 1.090 112 M CA 1.670 57.017 55.300 0.079 0.000 1.110 112 M CB -0.662 31.905 32.600 -0.055 0.000 1.407 112 M HN 0.154 nan 8.290 nan 0.000 0.470 113 Y N 0.538 120.900 120.300 0.103 0.000 2.231 113 Y HA 0.274 4.821 4.550 -0.005 0.000 0.294 113 Y C 0.760 176.703 175.900 0.071 0.000 1.120 113 Y CA 0.205 58.338 58.100 0.055 0.000 1.141 113 Y CB 0.406 38.855 38.460 -0.018 0.000 1.022 113 Y HN 0.299 nan 8.280 nan 0.000 0.523 114 E N -1.000 119.325 120.200 0.210 0.000 2.354 114 E HA 0.225 4.572 4.350 -0.005 0.000 0.283 114 E C -2.234 174.473 176.600 0.178 0.000 0.938 114 E CA -0.729 55.772 56.400 0.167 0.000 0.777 114 E CB 1.967 31.724 29.700 0.095 0.000 1.222 114 E HN 0.016 nan 8.360 nan 0.000 0.423 115 Y N 3.601 123.957 120.300 0.094 0.000 2.287 115 Y HA 0.458 5.005 4.550 -0.005 0.000 0.321 115 Y C -1.740 174.222 175.900 0.104 0.000 1.173 115 Y CA -0.504 57.673 58.100 0.127 0.000 1.124 115 Y CB 0.929 39.641 38.460 0.419 0.000 1.201 115 Y HN 0.529 nan 8.280 nan 0.000 0.421 116 R N 2.474 122.795 120.500 -0.299 0.000 2.832 116 R HA 0.416 4.753 4.340 -0.005 0.000 0.271 116 R C -0.904 175.077 176.300 -0.532 0.000 0.996 116 R CA -1.425 54.444 56.100 -0.384 0.000 0.977 116 R CB 1.406 31.589 30.300 -0.195 0.000 1.168 116 R HN 0.629 nan 8.270 nan 0.000 0.482 117 E N 1.431 121.255 120.200 -0.626 0.000 2.529 117 E HA 0.070 4.417 4.350 -0.005 0.000 0.259 117 E C -0.886 175.589 176.600 -0.208 0.000 0.966 117 E CA 0.180 56.298 56.400 -0.471 0.000 0.937 117 E CB 0.633 29.975 29.700 -0.597 0.000 0.923 117 E HN 0.569 nan 8.360 nan 0.000 0.468 118 A N 5.223 127.991 122.820 -0.087 0.000 2.425 118 A HA 0.511 4.828 4.320 -0.005 0.000 0.249 118 A C 0.200 177.799 177.584 0.025 0.000 1.084 118 A CA 0.123 52.164 52.037 0.007 0.000 0.781 118 A CB 0.236 19.279 19.000 0.073 0.000 1.019 118 A HN 0.805 nan 8.150 nan 0.000 0.490 119 R N 1.189 121.725 120.500 0.059 0.000 3.212 119 R HA 0.721 5.058 4.340 -0.005 0.000 0.240 119 R C 0.482 176.887 176.300 0.175 0.000 1.470 119 R CA -0.366 55.788 56.100 0.091 0.000 1.041 119 R CB 0.006 30.325 30.300 0.032 0.000 1.494 119 R HN 0.830 nan 8.270 nan 0.000 0.502 120 G N -0.595 108.366 108.800 0.269 0.000 2.559 120 G HA2 0.018 3.975 3.960 -0.005 0.000 0.235 120 G HA3 0.018 3.975 3.960 -0.005 0.000 0.235 120 G C 0.016 175.083 174.900 0.277 0.000 1.266 120 G CA -0.238 45.013 45.100 0.251 0.000 0.847 120 G HN 0.726 nan 8.290 nan 0.000 0.583 121 H N -0.048 119.159 119.070 0.228 0.000 2.457 121 H HA -0.165 4.388 4.556 -0.005 0.000 0.297 121 H C 2.776 178.161 175.328 0.095 0.000 1.092 121 H CA 1.538 57.682 56.048 0.160 0.000 1.309 121 H CB 0.267 30.152 29.762 0.206 0.000 1.382 121 H HN 0.627 nan 8.280 nan 0.000 0.535 122 T N -1.755 112.842 114.554 0.072 0.000 3.051 122 T HA -0.163 4.184 4.350 -0.005 0.000 0.269 122 T C 1.049 175.642 174.700 -0.179 0.000 1.127 122 T CA 0.895 62.896 62.100 -0.164 0.000 1.107 122 T CB -0.256 68.322 68.868 -0.482 0.000 0.898 122 T HN 0.370 nan 8.240 nan 0.000 0.517 123 Y N 0.512 120.873 120.300 0.100 0.000 2.458 123 Y HA 0.684 5.231 4.550 -0.005 0.000 0.256 123 Y C 2.438 178.411 175.900 0.121 0.000 1.159 123 Y CA -0.769 57.390 58.100 0.099 0.000 1.261 123 Y CB -0.406 38.100 38.460 0.076 0.000 1.119 123 Y HN 0.279 nan 8.280 nan 0.000 0.524 124 A N 0.782 123.749 122.820 0.244 0.000 1.865 124 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 124 A C 2.122 179.818 177.584 0.187 0.000 1.191 124 A CA 2.063 54.210 52.037 0.183 0.000 0.623 124 A CB -0.828 18.235 19.000 0.105 0.000 0.826 124 A HN 0.453 nan 8.150 nan 0.000 0.444 125 I N -0.824 119.862 120.570 0.195 0.000 2.252 125 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 125 I C 2.806 179.112 176.117 0.315 0.000 1.102 125 I CA 1.671 63.127 61.300 0.260 0.000 1.385 125 I CB -0.413 37.767 38.000 0.301 0.000 1.064 125 I HN 0.546 nan 8.210 nan 0.000 0.414 126 Q N 1.006 120.985 119.800 0.297 0.000 2.077 126 Q HA -0.273 4.064 4.340 -0.005 0.000 0.206 126 Q C 1.657 177.860 176.000 0.338 0.000 0.989 126 Q CA 2.111 58.111 55.803 0.329 0.000 0.853 126 Q CB 0.039 28.967 28.738 0.316 0.000 0.907 126 Q HN 0.449 nan 8.270 nan 0.000 0.418 127 D N -0.406 120.154 120.400 0.266 0.000 2.149 127 D HA -0.124 4.513 4.640 -0.005 0.000 0.201 127 D C 1.533 177.937 176.300 0.174 0.000 0.972 127 D CA 0.605 54.719 54.000 0.191 0.000 0.835 127 D CB -0.308 40.578 40.800 0.143 0.000 0.966 127 D HN 0.248 nan 8.370 nan 0.000 0.476 128 F N 1.318 121.277 119.950 0.015 0.000 2.126 128 F HA -0.116 4.408 4.527 -0.005 0.000 0.299 128 F C 1.981 177.704 175.800 -0.128 0.000 1.096 128 F CA 1.188 59.124 58.000 -0.106 0.000 1.255 128 F CB -0.155 38.721 39.000 -0.206 0.000 0.997 128 F HN -0.115 nan 8.300 nan 0.000 0.479 129 L N -1.019 120.208 121.223 0.006 0.000 2.599 129 L HA -0.058 4.279 4.340 -0.005 0.000 0.230 129 L C 1.437 178.107 176.870 -0.333 0.000 1.141 129 L CA 0.352 55.090 54.840 -0.170 0.000 0.877 129 L CB -0.503 41.549 42.059 -0.011 0.000 1.009 129 L HN 0.246 nan 8.230 nan 0.000 0.447 130 H N -1.151 117.885 119.070 -0.056 0.000 2.827 130 H HA 0.222 4.775 4.556 -0.005 0.000 0.269 130 H C 0.360 175.640 175.328 -0.080 0.000 1.031 130 H CA -0.463 55.557 56.048 -0.048 0.000 1.202 130 H CB 1.283 31.044 29.762 -0.002 0.000 1.511 130 H HN 0.123 nan 8.280 nan 0.000 0.517 131 I N 2.343 122.877 120.570 -0.060 0.000 2.648 131 I HA -0.115 4.052 4.170 -0.005 0.000 0.284 131 I C 1.283 177.323 176.117 -0.129 0.000 1.153 131 I CA 0.313 61.554 61.300 -0.097 0.000 1.426 131 I CB 0.807 38.715 38.000 -0.154 0.000 1.381 131 I HN -0.041 nan 8.210 nan 0.000 0.571 132 D N 5.000 125.363 120.400 -0.061 0.000 2.363 132 D HA -0.031 4.606 4.640 -0.005 0.000 0.220 132 D C 1.801 178.062 176.300 -0.066 0.000 0.994 132 D CA 0.877 54.848 54.000 -0.048 0.000 0.890 132 D CB 0.261 41.068 40.800 0.011 0.000 0.906 132 D HN 0.498 nan 8.370 nan 0.000 0.530 133 R N -0.246 120.199 120.500 -0.091 0.000 2.120 133 R HA 0.014 4.351 4.340 -0.005 0.000 0.234 133 R C 0.588 176.806 176.300 -0.138 0.000 1.123 133 R CA 0.573 56.610 56.100 -0.105 0.000 0.975 133 R CB 0.011 30.142 30.300 -0.282 0.000 0.866 133 R HN 0.266 nan 8.270 nan 0.000 0.446 134 I N 2.464 122.902 120.570 -0.220 0.000 2.395 134 I HA 0.001 4.168 4.170 -0.005 0.000 0.289 134 I C 0.271 176.296 176.117 -0.154 0.000 1.023 134 I CA -0.629 60.531 61.300 -0.233 0.000 1.350 134 I CB 0.692 38.444 38.000 -0.414 0.000 1.409 134 I HN -0.028 nan 8.210 nan 0.000 0.507 135 N N 6.042 124.688 118.700 -0.089 0.000 2.452 135 N HA 0.048 4.785 4.740 -0.005 0.000 0.266 135 N C 0.337 175.846 175.510 -0.001 0.000 1.209 135 N CA 0.454 53.497 53.050 -0.012 0.000 0.929 135 N CB 0.485 38.988 38.487 0.026 0.000 1.063 135 N HN 0.450 nan 8.380 nan 0.000 0.472 136 R N 2.904 123.394 120.500 -0.017 0.000 2.509 136 R HA 0.125 4.462 4.340 -0.005 0.000 0.300 136 R C -0.095 176.049 176.300 -0.259 0.000 0.985 136 R CA 0.074 56.120 56.100 -0.089 0.000 1.092 136 R CB 0.382 30.549 30.300 -0.221 0.000 1.237 136 R HN 0.564 nan 8.270 nan 0.000 0.546 137 Y N -0.029 120.278 120.300 0.012 0.000 2.607 137 Y HA 0.497 5.044 4.550 -0.005 0.000 0.266 137 Y C 0.483 176.382 175.900 -0.003 0.000 1.178 137 Y CA -0.524 57.566 58.100 -0.016 0.000 1.226 137 Y CB 0.966 39.392 38.460 -0.056 0.000 1.144 137 Y HN -0.003 nan 8.280 nan 0.000 0.528 138 A N -0.885 122.011 122.820 0.126 0.000 2.612 138 A HA 0.484 4.801 4.320 -0.005 0.000 0.293 138 A C 0.525 178.201 177.584 0.155 0.000 1.075 138 A CA -0.611 51.487 52.037 0.101 0.000 0.680 138 A CB 1.087 20.143 19.000 0.093 0.000 1.279 138 A HN -0.041 nan 8.150 nan 0.000 0.411 139 E N 0.693 120.965 120.200 0.120 0.000 2.058 139 E HA -0.113 4.234 4.350 -0.005 0.000 0.194 139 E C 0.078 176.832 176.600 0.257 0.000 0.997 139 E CA 1.286 57.813 56.400 0.212 0.000 0.801 139 E CB -0.048 29.711 29.700 0.099 0.000 0.746 139 E HN 0.534 nan 8.360 nan 0.000 0.450 140 K N -0.126 120.351 120.400 0.129 0.000 2.249 140 K HA 0.218 4.535 4.320 -0.005 0.000 0.280 140 K C 1.148 177.778 176.600 0.049 0.000 1.033 140 K CA 0.207 56.537 56.287 0.071 0.000 0.946 140 K CB 1.381 33.906 32.500 0.042 0.000 1.005 140 K HN 0.053 nan 8.250 nan 0.000 0.469 141 G N 1.171 109.970 108.800 -0.002 0.000 2.448 141 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.218 141 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.218 141 G C 0.955 175.842 174.900 -0.021 0.000 1.135 141 G CA 0.664 45.737 45.100 -0.046 0.000 0.784 141 G HN 0.898 nan 8.290 nan 0.000 0.543 142 G N -1.309 107.494 108.800 0.005 0.000 2.157 142 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.248 142 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.248 142 G C 0.103 175.023 174.900 0.032 0.000 0.979 142 G CA 0.386 45.499 45.100 0.023 0.000 0.650 142 G HN 0.574 nan 8.290 nan 0.000 0.529 143 L N 0.746 121.983 121.223 0.024 0.000 2.393 143 L HA 0.611 4.948 4.340 -0.005 0.000 0.260 143 L C -2.193 174.701 176.870 0.040 0.000 1.002 143 L CA -2.582 52.291 54.840 0.056 0.000 0.818 143 L CB 2.800 44.889 42.059 0.049 0.000 1.369 143 L HN -0.105 nan 8.230 nan 0.000 0.412 144 P HA 0.126 nan 4.420 nan 0.000 0.276 144 P C -0.006 177.269 177.300 -0.041 0.000 1.244 144 P CA -0.414 62.652 63.100 -0.057 0.000 0.801 144 P CB 1.244 32.840 31.700 -0.174 0.000 1.006 145 A N 1.753 124.511 122.820 -0.103 0.000 2.125 145 A HA -0.121 4.196 4.320 -0.005 0.000 0.219 145 A C 1.856 179.485 177.584 0.074 0.000 1.156 145 A CA 1.854 53.842 52.037 -0.081 0.000 0.671 145 A CB -1.863 16.702 19.000 -0.725 0.000 0.794 145 A HN 0.608 nan 8.150 nan 0.000 0.459 146 T N -0.740 113.830 114.554 0.027 0.000 2.822 146 T HA -0.238 4.109 4.350 -0.005 0.000 0.270 146 T C 1.685 176.501 174.700 0.193 0.000 1.064 146 T CA 1.447 63.653 62.100 0.177 0.000 1.131 146 T CB -0.939 67.671 68.868 -0.429 0.000 0.858 146 T HN 0.609 nan 8.240 nan 0.000 0.483 147 C N 0.042 119.440 119.300 0.163 0.000 2.409 147 C HA -0.092 4.365 4.460 -0.005 0.000 0.284 147 C C 2.118 177.079 174.990 -0.050 0.000 1.354 147 C CA -0.154 58.988 59.018 0.206 0.000 1.787 147 C CB -1.632 26.281 27.740 0.289 0.000 1.900 147 C HN 0.737 nan 8.230 nan 0.000 0.520 148 W N 0.699 122.041 121.300 0.069 0.000 3.047 148 W HA 0.076 4.733 4.660 -0.005 0.000 0.250 148 W C 2.134 178.655 176.519 0.003 0.000 1.314 148 W CA 0.439 57.746 57.345 -0.062 0.000 1.540 148 W CB -0.748 28.848 29.460 0.226 0.000 1.127 148 W HN 0.345 nan 8.180 nan 0.000 0.679 149 N N -0.072 118.805 118.700 0.295 0.000 2.132 149 N HA -0.191 4.546 4.740 -0.005 0.000 0.191 149 N C 0.691 176.241 175.510 0.066 0.000 1.015 149 N CA 1.679 54.874 53.050 0.241 0.000 0.864 149 N CB -0.304 38.354 38.487 0.284 0.000 1.006 149 N HN -0.024 nan 8.380 nan 0.000 0.430 150 C N -0.310 118.978 119.300 -0.020 0.000 2.742 150 C HA 0.425 4.882 4.460 -0.005 0.000 0.283 150 C C 1.009 175.913 174.990 -0.144 0.000 1.451 150 C CA -0.693 58.266 59.018 -0.098 0.000 1.785 150 C CB -0.381 27.279 27.740 -0.135 0.000 2.664 150 C HN 0.270 nan 8.230 nan 0.000 0.544 151 K N 0.286 120.613 120.400 -0.122 0.000 2.464 151 K HA 0.210 4.527 4.320 -0.005 0.000 0.206 151 K C 0.356 176.926 176.600 -0.051 0.000 1.186 151 K CA 0.565 56.766 56.287 -0.143 0.000 0.990 151 K CB 0.985 33.270 32.500 -0.357 0.000 1.003 151 K HN 0.356 nan 8.250 nan 0.000 0.562 152 T N 1.288 115.807 114.554 -0.058 0.000 3.393 152 T HA 0.199 4.546 4.350 -0.005 0.000 0.359 152 T C -2.693 171.889 174.700 -0.197 0.000 1.380 152 T CA -1.046 60.999 62.100 -0.091 0.000 1.132 152 T CB 1.694 70.512 68.868 -0.083 0.000 1.284 152 T HN -0.215 nan 8.240 nan 0.000 0.477 153 P HA 0.052 nan 4.420 nan 0.000 0.234 153 P C 1.110 178.186 177.300 -0.372 0.000 1.167 153 P CA 0.378 63.348 63.100 -0.217 0.000 0.763 153 P CB 0.277 31.904 31.700 -0.122 0.000 0.835 154 K N -0.197 119.858 120.400 -0.575 0.000 2.360 154 K HA -0.072 4.245 4.320 -0.005 0.000 0.201 154 K C 2.019 177.875 176.600 -1.241 0.000 1.046 154 K CA 0.948 56.591 56.287 -1.074 0.000 0.940 154 K CB -0.779 30.796 32.500 -1.542 0.000 0.748 154 K HN -0.051 nan 8.250 nan 0.000 0.465 155 M N -0.388 118.748 119.600 -0.774 0.000 2.267 155 M HA -0.159 4.318 4.480 -0.005 0.000 0.263 155 M C 1.809 177.799 176.300 -0.515 0.000 1.063 155 M CA 1.602 56.563 55.300 -0.566 0.000 1.090 155 M CB -0.547 31.873 32.600 -0.299 0.000 1.392 155 M HN 0.289 nan 8.290 nan 0.000 0.422 156 M N -0.973 118.378 119.600 -0.416 0.000 2.156 156 M HA -0.177 4.300 4.480 -0.005 0.000 0.264 156 M C 1.884 178.008 176.300 -0.295 0.000 1.067 156 M CA 1.440 56.559 55.300 -0.300 0.000 1.131 156 M CB -0.423 32.049 32.600 -0.214 0.000 1.368 156 M HN 0.235 nan 8.290 nan 0.000 0.416 157 E N -0.360 119.627 120.200 -0.355 0.000 2.051 157 E HA -0.195 4.152 4.350 -0.005 0.000 0.192 157 E C 1.865 178.375 176.600 -0.151 0.000 0.991 157 E CA 1.172 57.421 56.400 -0.251 0.000 0.799 157 E CB -0.040 29.474 29.700 -0.311 0.000 0.748 157 E HN 0.522 nan 8.360 nan 0.000 0.449 158 W N 0.116 121.136 121.300 -0.467 0.000 2.402 158 W HA -0.073 4.584 4.660 -0.005 0.000 0.286 158 W C 2.070 178.180 176.519 -0.682 0.000 1.221 158 W CA 0.397 57.377 57.345 -0.610 0.000 1.257 158 W CB -0.838 28.007 29.460 -1.026 0.000 1.120 158 W HN -0.033 nan 8.180 nan 0.000 0.551 159 V N 0.075 119.674 119.914 -0.525 0.000 2.535 159 V HA -0.169 3.948 4.120 -0.005 0.000 0.246 159 V C 2.371 178.329 176.094 -0.228 0.000 1.045 159 V CA 1.604 63.605 62.300 -0.499 0.000 1.058 159 V CB -0.491 31.012 31.823 -0.533 0.000 0.689 159 V HN 0.021 nan 8.190 nan 0.000 0.461 160 K N 0.535 120.831 120.400 -0.174 0.000 2.097 160 K HA -0.250 4.067 4.320 -0.005 0.000 0.206 160 K C 2.196 178.760 176.600 -0.062 0.000 1.049 160 K CA 1.998 58.226 56.287 -0.098 0.000 0.933 160 K CB -0.081 32.366 32.500 -0.088 0.000 0.717 160 K HN 0.683 nan 8.250 nan 0.000 0.442 161 E N -0.547 119.622 120.200 -0.050 0.000 2.046 161 E HA -0.100 4.247 4.350 -0.005 0.000 0.190 161 E C 1.399 177.999 176.600 0.001 0.000 0.982 161 E CA 1.395 57.791 56.400 -0.006 0.000 0.800 161 E CB 0.013 29.735 29.700 0.036 0.000 0.756 161 E HN 0.105 nan 8.360 nan 0.000 0.449 162 S N -0.260 115.437 115.700 -0.005 0.000 2.503 162 S HA 0.269 4.736 4.470 -0.005 0.000 0.215 162 S C 0.882 175.480 174.600 -0.003 0.000 1.003 162 S CA 0.382 58.595 58.200 0.022 0.000 0.910 162 S CB 0.501 63.762 63.200 0.101 0.000 0.790 162 S HN 0.684 nan 8.310 nan 0.000 0.514 163 G N 2.549 111.323 108.800 -0.043 0.000 2.596 163 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.295 163 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.295 163 G C 0.192 175.092 174.900 0.000 0.000 1.240 163 G CA 0.532 45.621 45.100 -0.019 0.000 0.985 163 G HN 0.357 nan 8.290 nan 0.000 0.555 164 D N 1.146 121.607 120.400 0.101 0.000 2.263 164 D HA -0.002 4.635 4.640 -0.005 0.000 0.208 164 D C 2.389 178.807 176.300 0.196 0.000 0.971 164 D CA 1.581 55.718 54.000 0.229 0.000 0.867 164 D CB -0.727 40.193 40.800 0.199 0.000 0.929 164 D HN 0.666 nan 8.370 nan 0.000 0.492 165 G N -0.413 108.438 108.800 0.085 0.000 2.920 165 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.208 165 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.208 165 G C 1.186 176.087 174.900 0.001 0.000 1.159 165 G CA -0.305 44.830 45.100 0.058 0.000 0.784 165 G HN 0.176 nan 8.290 nan 0.000 0.535 166 F N 0.861 120.654 119.950 -0.262 0.000 2.051 166 F HA -0.041 4.483 4.527 -0.005 0.000 0.296 166 F C 2.295 177.926 175.800 -0.281 0.000 1.122 166 F CA 1.431 59.194 58.000 -0.395 0.000 1.201 166 F CB -0.375 38.159 39.000 -0.777 0.000 0.978 166 F HN 0.246 nan 8.300 nan 0.000 0.472 167 W N 0.592 121.872 121.300 -0.034 0.000 2.304 167 W HA -0.216 4.441 4.660 -0.005 0.000 0.315 167 W C 2.448 178.807 176.519 -0.267 0.000 1.233 167 W CA 1.357 58.600 57.345 -0.170 0.000 1.261 167 W CB -1.203 28.245 29.460 -0.020 0.000 1.150 167 W HN 0.136 nan 8.180 nan 0.000 0.494 168 A N 0.018 122.866 122.820 0.047 0.000 2.278 168 A HA 0.098 4.415 4.320 -0.005 0.000 0.212 168 A C 0.761 178.310 177.584 -0.057 0.000 1.213 168 A CA 0.022 52.066 52.037 0.010 0.000 0.840 168 A CB -0.578 18.460 19.000 0.063 0.000 0.866 168 A HN 0.157 nan 8.150 nan 0.000 0.489 169 K N 0.537 120.849 120.400 -0.147 0.000 2.219 169 K HA 0.225 4.542 4.320 -0.005 0.000 0.258 169 K C -0.390 176.148 176.600 -0.103 0.000 1.008 169 K CA -0.320 55.886 56.287 -0.136 0.000 0.928 169 K CB 0.399 32.798 32.500 -0.168 0.000 0.983 169 K HN 0.296 nan 8.250 nan 0.000 0.484 170 D N 0.139 120.492 120.400 -0.078 0.000 2.372 170 D HA -0.057 4.580 4.640 -0.005 0.000 0.243 170 D C 0.830 177.135 176.300 0.010 0.000 1.121 170 D CA 0.034 54.012 54.000 -0.037 0.000 0.898 170 D CB 1.179 41.959 40.800 -0.035 0.000 1.202 170 D HN 0.171 nan 8.370 nan 0.000 0.428 171 V N 3.361 123.315 119.914 0.067 0.000 2.407 171 V HA -0.186 3.931 4.120 -0.005 0.000 0.248 171 V C 1.368 177.626 176.094 0.273 0.000 1.055 171 V CA 1.666 64.108 62.300 0.238 0.000 1.049 171 V CB -0.533 31.355 31.823 0.107 0.000 0.662 171 V HN 0.556 nan 8.190 nan 0.000 0.455 172 N N 0.097 118.792 118.700 -0.007 0.000 2.550 172 N HA -0.077 4.660 4.740 -0.005 0.000 0.186 172 N C 1.606 176.980 175.510 -0.227 0.000 1.110 172 N CA 0.733 53.655 53.050 -0.212 0.000 0.912 172 N CB -0.166 38.126 38.487 -0.325 0.000 0.968 172 N HN 0.627 nan 8.380 nan 0.000 0.448 173 E N -0.810 119.246 120.200 -0.239 0.000 2.204 173 E HA -0.109 4.238 4.350 -0.005 0.000 0.195 173 E C 0.360 176.472 176.600 -0.814 0.000 0.990 173 E CA 0.876 56.956 56.400 -0.533 0.000 0.821 173 E CB -0.053 29.189 29.700 -0.763 0.000 0.750 173 E HN 0.427 nan 8.360 nan 0.000 0.477 174 F N -0.775 118.949 119.950 -0.378 0.000 2.682 174 F HA 0.243 4.767 4.527 -0.005 0.000 0.308 174 F C 1.999 177.569 175.800 -0.384 0.000 1.093 174 F CA -0.434 57.163 58.000 -0.673 0.000 1.244 174 F CB 0.269 38.306 39.000 -1.606 0.000 1.052 174 F HN -0.190 nan 8.300 nan 0.000 0.573 175 R N 1.495 121.992 120.500 -0.004 0.000 2.119 175 R HA -0.220 4.117 4.340 -0.005 0.000 0.246 175 R C 1.236 177.571 176.300 0.059 0.000 1.146 175 R CA 2.489 58.628 56.100 0.066 0.000 0.962 175 R CB -0.327 29.640 30.300 -0.555 0.000 0.863 175 R HN 0.315 nan 8.270 nan 0.000 0.442 176 D N -1.066 119.347 120.400 0.022 0.000 2.369 176 D HA -0.023 4.614 4.640 -0.005 0.000 0.211 176 D C 0.123 176.495 176.300 0.121 0.000 1.077 176 D CA 0.259 54.341 54.000 0.136 0.000 0.842 176 D CB 0.195 41.133 40.800 0.231 0.000 0.947 176 D HN 0.213 nan 8.370 nan 0.000 0.509 177 K N 0.494 120.949 120.400 0.092 0.000 2.675 177 K HA 0.360 4.677 4.320 -0.005 0.000 0.213 177 K C -0.187 176.545 176.600 0.220 0.000 1.074 177 K CA -0.177 56.194 56.287 0.140 0.000 1.172 177 K CB 0.944 33.515 32.500 0.118 0.000 0.927 177 K HN 0.221 nan 8.250 nan 0.000 0.471 178 I N 0.009 120.705 120.570 0.209 0.000 2.827 178 I HA 0.166 4.332 4.170 -0.005 0.000 0.298 178 I C -1.583 174.724 176.117 0.315 0.000 1.235 178 I CA -0.766 60.674 61.300 0.234 0.000 1.021 178 I CB 2.701 40.830 38.000 0.214 0.000 1.259 178 I HN -0.044 nan 8.210 nan 0.000 0.427 179 D N 6.431 127.136 120.400 0.507 0.000 2.313 179 D HA 0.170 4.807 4.640 -0.005 0.000 0.239 179 D C 0.746 177.179 176.300 0.222 0.000 1.142 179 D CA -0.235 53.932 54.000 0.279 0.000 0.847 179 D CB 1.687 42.516 40.800 0.049 0.000 1.082 179 D HN 0.616 nan 8.370 nan 0.000 0.480 180 M N 3.978 123.700 119.600 0.204 0.000 2.195 180 M HA -0.207 4.270 4.480 -0.005 0.000 0.260 180 M C 1.293 177.683 176.300 0.151 0.000 1.066 180 M CA 1.675 57.099 55.300 0.207 0.000 1.089 180 M CB 0.306 33.028 32.600 0.205 0.000 1.377 180 M HN 0.237 nan 8.290 nan 0.000 0.411 181 K N -1.247 119.212 120.400 0.098 0.000 2.190 181 K HA -0.024 4.293 4.320 -0.005 0.000 0.202 181 K C 1.385 178.020 176.600 0.058 0.000 1.045 181 K CA 0.889 57.221 56.287 0.075 0.000 0.976 181 K CB -0.047 32.490 32.500 0.062 0.000 0.849 181 K HN 0.158 nan 8.250 nan 0.000 0.468 182 D N 0.335 120.705 120.400 -0.049 0.000 2.317 182 D HA -0.046 4.591 4.640 -0.005 0.000 0.211 182 D C 0.587 176.733 176.300 -0.256 0.000 0.966 182 D CA 0.997 54.897 54.000 -0.166 0.000 0.876 182 D CB 0.199 40.816 40.800 -0.305 0.000 0.927 182 D HN 0.298 nan 8.370 nan 0.000 0.519 183 H N -1.668 117.445 119.070 0.071 0.000 2.674 183 H HA 0.229 4.782 4.556 -0.005 0.000 0.274 183 H C 0.233 175.577 175.328 0.026 0.000 1.121 183 H CA -0.197 55.860 56.048 0.015 0.000 1.132 183 H CB 0.562 30.300 29.762 -0.040 0.000 1.606 183 H HN -0.091 nan 8.280 nan 0.000 0.558 184 T N 0.062 114.708 114.554 0.152 0.000 2.788 184 T HA 0.178 4.525 4.350 -0.005 0.000 0.287 184 T C 0.792 175.541 174.700 0.081 0.000 1.007 184 T CA -0.814 61.362 62.100 0.126 0.000 1.005 184 T CB 1.179 70.136 68.868 0.149 0.000 1.012 184 T HN 0.116 nan 8.240 nan 0.000 0.530 185 I N 2.070 122.653 120.570 0.021 0.000 3.252 185 I HA 0.180 4.347 4.170 -0.005 0.000 0.331 185 I C 1.181 177.325 176.117 0.046 0.000 1.237 185 I CA 0.770 62.026 61.300 -0.074 0.000 1.436 185 I CB -1.064 36.781 38.000 -0.259 0.000 1.338 185 I HN 0.931 nan 8.210 nan 0.000 0.512 186 G N 3.949 112.710 108.800 -0.065 0.000 2.664 186 G HA2 0.254 4.211 3.960 -0.005 0.000 0.303 186 G HA3 0.254 4.211 3.960 -0.005 0.000 0.303 186 G C 0.422 175.164 174.900 -0.262 0.000 1.243 186 G CA -0.072 44.929 45.100 -0.165 0.000 0.826 186 G HN 0.536 nan 8.290 nan 0.000 0.498 187 C N 0.779 119.787 119.300 -0.486 0.000 2.401 187 C HA 0.123 4.580 4.460 -0.005 0.000 0.276 187 C C 3.359 178.090 174.990 -0.432 0.000 1.233 187 C CA 1.795 60.409 59.018 -0.673 0.000 1.753 187 C CB -1.398 25.302 27.740 -1.732 0.000 2.029 187 C HN 0.822 nan 8.230 nan 0.000 0.478 188 A N 0.242 122.874 122.820 -0.312 0.000 2.119 188 A HA -0.080 4.237 4.320 -0.005 0.000 0.217 188 A C 2.108 179.646 177.584 -0.077 0.000 1.153 188 A CA 1.927 53.932 52.037 -0.053 0.000 0.692 188 A CB -0.841 18.209 19.000 0.084 0.000 0.799 188 A HN 0.587 nan 8.150 nan 0.000 0.458 189 T N -1.398 113.078 114.554 -0.130 0.000 2.833 189 T HA -0.143 4.204 4.350 -0.005 0.000 0.269 189 T C 1.400 176.007 174.700 -0.155 0.000 1.054 189 T CA 1.767 63.778 62.100 -0.148 0.000 1.135 189 T CB -0.326 68.426 68.868 -0.193 0.000 0.869 189 T HN 0.597 nan 8.240 nan 0.000 0.466 190 C N -0.403 118.792 119.300 -0.175 0.000 3.724 190 C HA 0.321 4.778 4.460 -0.005 0.000 0.327 190 C C 0.366 175.136 174.990 -0.366 0.000 1.490 190 C CA -0.699 58.162 59.018 -0.262 0.000 1.825 190 C CB -0.157 27.387 27.740 -0.326 0.000 2.613 190 C HN 0.483 nan 8.230 nan 0.000 0.692 191 H N 1.131 120.148 119.070 -0.089 0.000 2.538 191 H HA 0.247 4.800 4.556 -0.005 0.000 0.353 191 H C -1.190 174.149 175.328 0.019 0.000 1.109 191 H CA -0.145 55.872 56.048 -0.052 0.000 1.192 191 H CB 1.394 31.081 29.762 -0.126 0.000 1.555 191 H HN 0.163 nan 8.280 nan 0.000 0.518 192 D N 3.883 124.386 120.400 0.171 0.000 2.358 192 D HA 0.032 4.669 4.640 -0.005 0.000 0.258 192 D C -1.711 174.725 176.300 0.226 0.000 1.223 192 D CA -1.478 52.615 54.000 0.155 0.000 0.886 192 D CB 1.607 42.478 40.800 0.118 0.000 1.120 192 D HN 0.233 nan 8.370 nan 0.000 0.482 193 P HA -0.119 nan 4.420 nan 0.000 0.219 193 P C 0.870 178.255 177.300 0.142 0.000 1.146 193 P CA 1.254 64.516 63.100 0.270 0.000 0.808 193 P CB 0.325 32.114 31.700 0.148 0.000 0.779 194 Q N -1.648 118.222 119.800 0.116 0.000 2.250 194 Q HA 0.005 4.342 4.340 -0.005 0.000 0.200 194 Q C 1.698 177.786 176.000 0.146 0.000 0.941 194 Q CA 1.724 57.584 55.803 0.095 0.000 0.872 194 Q CB -0.266 28.509 28.738 0.063 0.000 0.965 194 Q HN 0.330 nan 8.270 nan 0.000 0.480 195 T N -3.375 111.280 114.554 0.169 0.000 2.959 195 T HA 0.186 4.533 4.350 -0.005 0.000 0.254 195 T C 0.932 175.787 174.700 0.259 0.000 1.003 195 T CA -0.205 62.020 62.100 0.208 0.000 0.950 195 T CB 0.535 69.499 68.868 0.161 0.000 1.090 195 T HN 0.006 nan 8.240 nan 0.000 0.503 196 M N 0.194 119.917 119.600 0.205 0.000 2.907 196 M HA -0.121 4.356 4.480 -0.005 0.000 0.186 196 M C -0.543 175.933 176.300 0.294 0.000 0.631 196 M CA 0.624 56.013 55.300 0.148 0.000 0.700 196 M CB -2.155 30.287 32.600 -0.262 0.000 2.523 196 M HN 0.416 nan 8.290 nan 0.000 0.323 197 E N 1.074 121.413 120.200 0.231 0.000 2.398 197 E HA 0.322 4.669 4.350 -0.005 0.000 0.263 197 E C 0.453 177.113 176.600 0.100 0.000 1.046 197 E CA -0.257 56.247 56.400 0.173 0.000 0.908 197 E CB 0.795 30.571 29.700 0.127 0.000 0.963 197 E HN 0.483 nan 8.360 nan 0.000 0.431 198 L N 2.688 123.928 121.223 0.028 0.000 2.439 198 L HA 0.211 4.548 4.340 -0.005 0.000 0.269 198 L C 0.996 177.832 176.870 -0.057 0.000 1.179 198 L CA 0.368 55.150 54.840 -0.098 0.000 0.828 198 L CB 0.346 42.349 42.059 -0.093 0.000 1.106 198 L HN 0.211 nan 8.230 nan 0.000 0.467 199 R N 2.564 123.007 120.500 -0.096 0.000 2.725 199 R HA 0.589 4.926 4.340 -0.005 0.000 0.277 199 R C -1.335 174.925 176.300 -0.067 0.000 0.987 199 R CA -0.898 55.168 56.100 -0.055 0.000 0.901 199 R CB 2.449 32.721 30.300 -0.046 0.000 1.207 199 R HN 0.485 nan 8.270 nan 0.000 0.463 200 I N 1.602 122.147 120.570 -0.042 0.000 2.354 200 I HA 0.133 4.300 4.170 -0.005 0.000 0.286 200 I C 1.270 177.360 176.117 -0.044 0.000 1.007 200 I CA -0.037 61.237 61.300 -0.043 0.000 1.167 200 I CB 1.984 39.972 38.000 -0.020 0.000 1.320 200 I HN 0.752 nan 8.210 nan 0.000 0.458 201 T N 0.033 114.551 114.554 -0.059 0.000 3.040 201 T HA 0.088 4.435 4.350 -0.005 0.000 0.250 201 T C 0.866 175.532 174.700 -0.057 0.000 1.058 201 T CA -0.245 61.818 62.100 -0.062 0.000 0.988 201 T CB 0.193 69.013 68.868 -0.080 0.000 0.993 201 T HN 0.390 nan 8.240 nan 0.000 0.519 202 S N 1.014 116.683 115.700 -0.052 0.000 2.488 202 S HA 0.290 4.757 4.470 -0.005 0.000 0.278 202 S C 1.426 175.985 174.600 -0.070 0.000 1.259 202 S CA -0.603 57.568 58.200 -0.049 0.000 1.061 202 S CB 0.441 63.622 63.200 -0.032 0.000 0.910 202 S HN 0.238 nan 8.310 nan 0.000 0.491 203 V N 8.272 128.155 119.914 -0.051 0.000 2.237 203 V HA -0.074 4.043 4.120 -0.005 0.000 0.245 203 V C -0.581 175.366 176.094 -0.245 0.000 1.046 203 V CA 1.654 63.911 62.300 -0.072 0.000 1.007 203 V CB -1.441 30.430 31.823 0.080 0.000 0.638 203 V HN 0.744 nan 8.190 nan 0.000 0.445 204 P HA -0.143 nan 4.420 nan 0.000 0.218 204 P C 1.930 178.685 177.300 -0.909 0.000 1.149 204 P CA 1.348 63.931 63.100 -0.860 0.000 0.817 204 P CB -0.010 30.864 31.700 -1.376 0.000 0.785 205 L N -0.410 120.477 121.223 -0.560 0.000 2.156 205 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 205 L C 2.197 179.039 176.870 -0.047 0.000 1.095 205 L CA 1.897 56.642 54.840 -0.159 0.000 0.770 205 L CB -1.382 40.733 42.059 0.093 0.000 0.914 205 L HN -0.108 nan 8.230 nan 0.000 0.439 206 T N -0.516 113.982 114.554 -0.094 0.000 2.777 206 T HA -0.152 4.195 4.350 -0.005 0.000 0.266 206 T C 1.390 176.050 174.700 -0.066 0.000 1.040 206 T CA 1.460 63.530 62.100 -0.051 0.000 1.141 206 T CB -0.342 68.495 68.868 -0.052 0.000 0.868 206 T HN 0.373 nan 8.240 nan 0.000 0.444 207 D N 0.333 120.656 120.400 -0.128 0.000 2.116 207 D HA -0.127 4.510 4.640 -0.005 0.000 0.193 207 D C 1.670 177.926 176.300 -0.074 0.000 0.998 207 D CA 1.226 55.152 54.000 -0.123 0.000 0.836 207 D CB -0.569 40.111 40.800 -0.201 0.000 0.951 207 D HN 0.512 nan 8.370 nan 0.000 0.449 208 Y N 1.157 121.355 120.300 -0.170 0.000 2.145 208 Y HA -0.148 4.399 4.550 -0.005 0.000 0.286 208 Y C 2.225 178.158 175.900 0.054 0.000 1.145 208 Y CA 1.296 59.368 58.100 -0.047 0.000 1.148 208 Y CB -0.321 38.125 38.460 -0.022 0.000 0.981 208 Y HN -0.083 nan 8.280 nan 0.000 0.507 209 L N -0.901 120.307 121.223 -0.025 0.000 2.079 209 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 209 L C 2.329 179.128 176.870 -0.119 0.000 1.081 209 L CA 1.167 55.971 54.840 -0.060 0.000 0.752 209 L CB -0.707 41.393 42.059 0.068 0.000 0.896 209 L HN 0.175 nan 8.230 nan 0.000 0.433 210 V N -0.391 119.468 119.914 -0.092 0.000 2.427 210 V HA -0.247 3.870 4.120 -0.005 0.000 0.248 210 V C 2.685 178.720 176.094 -0.098 0.000 1.051 210 V CA 1.879 64.135 62.300 -0.074 0.000 1.048 210 V CB -0.409 31.384 31.823 -0.050 0.000 0.666 210 V HN 0.641 nan 8.190 nan 0.000 0.456 211 S N -0.390 115.224 115.700 -0.143 0.000 2.442 211 S HA -0.217 4.250 4.470 -0.005 0.000 0.236 211 S C 1.724 176.230 174.600 -0.157 0.000 1.007 211 S CA 1.077 59.198 58.200 -0.131 0.000 0.965 211 S CB -0.277 62.855 63.200 -0.113 0.000 0.773 211 S HN 0.590 nan 8.310 nan 0.000 0.504 212 Q N 0.512 120.166 119.800 -0.243 0.000 2.360 212 Q HA 0.272 4.609 4.340 -0.005 0.000 0.202 212 Q C 1.316 177.269 176.000 -0.078 0.000 0.915 212 Q CA 0.625 56.320 55.803 -0.180 0.000 0.943 212 Q CB 0.070 28.646 28.738 -0.270 0.000 1.064 212 Q HN 0.810 nan 8.270 nan 0.000 0.511 213 G N 1.697 110.456 108.800 -0.068 0.000 2.182 213 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.248 213 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.248 213 G C -0.245 174.646 174.900 -0.015 0.000 1.042 213 G CA 0.165 45.246 45.100 -0.031 0.000 0.775 213 G HN 0.218 nan 8.290 nan 0.000 0.501 214 K N 0.247 120.636 120.400 -0.019 0.000 2.244 214 K HA 0.385 4.702 4.320 -0.005 0.000 0.260 214 K C -0.839 175.767 176.600 0.010 0.000 0.951 214 K CA -0.954 55.339 56.287 0.009 0.000 0.826 214 K CB 1.451 33.969 32.500 0.030 0.000 1.108 214 K HN 0.097 nan 8.250 nan 0.000 0.433 215 D N 3.801 124.212 120.400 0.018 0.000 2.339 215 D HA 0.093 4.730 4.640 -0.005 0.000 0.256 215 D C -1.825 174.490 176.300 0.025 0.000 1.214 215 D CA -2.206 51.805 54.000 0.017 0.000 0.877 215 D CB 1.330 42.141 40.800 0.018 0.000 1.111 215 D HN 0.168 nan 8.370 nan 0.000 0.478 216 P HA -0.026 nan 4.420 nan 0.000 0.234 216 P C 0.667 177.981 177.300 0.023 0.000 1.167 216 P CA 0.628 63.744 63.100 0.026 0.000 0.763 216 P CB 0.347 32.056 31.700 0.016 0.000 0.835 217 K N -0.684 119.729 120.400 0.021 0.000 2.361 217 K HA 0.151 4.468 4.320 -0.005 0.000 0.194 217 K C 0.814 177.431 176.600 0.029 0.000 1.032 217 K CA 0.515 56.815 56.287 0.022 0.000 1.048 217 K CB 0.545 33.056 32.500 0.019 0.000 0.842 217 K HN 0.131 nan 8.250 nan 0.000 0.526 218 K N 1.133 121.552 120.400 0.031 0.000 2.758 218 K HA 0.292 4.609 4.320 -0.005 0.000 0.208 218 K C -0.011 176.614 176.600 0.042 0.000 1.091 218 K CA -0.139 56.169 56.287 0.035 0.000 1.059 218 K CB 0.596 33.114 32.500 0.031 0.000 0.801 218 K HN 0.019 nan 8.250 nan 0.000 0.470 219 L N 2.518 123.769 121.223 0.047 0.000 2.380 219 L HA 0.212 4.549 4.340 -0.005 0.000 0.273 219 L C -1.897 175.009 176.870 0.059 0.000 1.138 219 L CA -1.727 53.148 54.840 0.059 0.000 0.832 219 L CB -0.053 42.046 42.059 0.066 0.000 1.124 219 L HN -0.096 nan 8.230 nan 0.000 0.454 220 P HA 0.076 nan 4.420 nan 0.000 0.270 220 P C 0.122 177.464 177.300 0.069 0.000 1.223 220 P CA -0.492 62.647 63.100 0.065 0.000 0.785 220 P CB 0.637 32.377 31.700 0.068 0.000 0.923 221 R N 2.306 122.846 120.500 0.067 0.000 2.073 221 R HA -0.171 4.166 4.340 -0.005 0.000 0.234 221 R C 1.825 178.168 176.300 0.071 0.000 1.134 221 R CA 1.962 58.103 56.100 0.067 0.000 0.952 221 R CB -1.283 29.061 30.300 0.072 0.000 0.850 221 R HN 0.419 nan 8.270 nan 0.000 0.433 222 N N 0.410 119.157 118.700 0.079 0.000 2.149 222 N HA -0.144 4.593 4.740 -0.005 0.000 0.188 222 N C 1.370 176.948 175.510 0.114 0.000 1.019 222 N CA 1.619 54.723 53.050 0.091 0.000 0.857 222 N CB -0.022 38.521 38.487 0.093 0.000 0.997 222 N HN 0.368 nan 8.380 nan 0.000 0.426 223 E N -0.579 119.693 120.200 0.120 0.000 2.051 223 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 223 E C 1.782 178.456 176.600 0.122 0.000 0.991 223 E CA 0.956 57.446 56.400 0.151 0.000 0.799 223 E CB -0.089 29.696 29.700 0.142 0.000 0.748 223 E HN 0.406 nan 8.360 nan 0.000 0.449 224 M N 0.163 119.810 119.600 0.079 0.000 2.213 224 M HA -0.138 4.339 4.480 -0.005 0.000 0.263 224 M C 1.944 178.248 176.300 0.007 0.000 1.062 224 M CA 1.354 56.678 55.300 0.040 0.000 1.105 224 M CB -0.710 31.906 32.600 0.026 0.000 1.385 224 M HN -0.004 nan 8.290 nan 0.000 0.417 225 R N -0.683 119.825 120.500 0.013 0.000 2.316 225 R HA 0.034 4.371 4.340 -0.005 0.000 0.202 225 R C 1.819 178.062 176.300 -0.096 0.000 1.029 225 R CA 0.820 56.904 56.100 -0.027 0.000 1.018 225 R CB -0.073 30.225 30.300 -0.004 0.000 0.888 225 R HN 0.359 nan 8.270 nan 0.000 0.471 226 A N -0.116 122.649 122.820 -0.092 0.000 2.026 226 A HA 0.147 4.464 4.320 -0.005 0.000 0.201 226 A C 1.782 179.341 177.584 -0.041 0.000 1.318 226 A CA -0.185 51.710 52.037 -0.235 0.000 0.857 226 A CB 0.056 18.727 19.000 -0.549 0.000 0.939 226 A HN 0.115 nan 8.150 nan 0.000 0.476 227 L N 0.842 122.094 121.223 0.049 0.000 2.127 227 L HA -0.177 4.160 4.340 -0.005 0.000 0.211 227 L C 2.601 179.423 176.870 -0.080 0.000 1.089 227 L CA 1.595 56.424 54.840 -0.018 0.000 0.757 227 L CB -0.597 41.489 42.059 0.046 0.000 0.899 227 L HN 0.450 nan 8.230 nan 0.000 0.434 228 V N -4.052 115.810 119.914 -0.087 0.000 2.594 228 V HA -0.243 3.874 4.120 -0.005 0.000 0.253 228 V C 2.152 178.154 176.094 -0.154 0.000 1.069 228 V CA 1.714 63.939 62.300 -0.125 0.000 1.082 228 V CB -1.077 30.657 31.823 -0.148 0.000 0.680 228 V HN 0.509 nan 8.190 nan 0.000 0.469 229 C N 1.435 120.641 119.300 -0.156 0.000 2.519 229 C HA 0.334 4.791 4.460 -0.005 0.000 0.281 229 C C 2.904 177.857 174.990 -0.063 0.000 1.331 229 C CA 0.266 59.194 59.018 -0.151 0.000 1.725 229 C CB -1.561 26.028 27.740 -0.251 0.000 2.079 229 C HN 0.615 nan 8.230 nan 0.000 0.496 230 G N 0.357 109.098 108.800 -0.099 0.000 2.653 230 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.212 230 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.212 230 G C 1.508 176.342 174.900 -0.109 0.000 1.138 230 G CA 0.227 45.212 45.100 -0.191 0.000 0.782 230 G HN 0.717 nan 8.290 nan 0.000 0.535 231 Q N -1.011 118.754 119.800 -0.059 0.000 2.224 231 Q HA -0.063 4.274 4.340 -0.005 0.000 0.203 231 Q C 1.976 177.994 176.000 0.031 0.000 0.970 231 Q CA 1.335 57.146 55.803 0.013 0.000 0.865 231 Q CB -0.017 28.691 28.738 -0.050 0.000 0.922 231 Q HN 0.622 nan 8.270 nan 0.000 0.445 232 C N -2.508 116.757 119.300 -0.059 0.000 3.264 232 C HA 0.127 4.584 4.460 -0.005 0.000 0.555 232 C C 0.969 175.835 174.990 -0.207 0.000 1.349 232 C CA -0.503 58.431 59.018 -0.141 0.000 2.522 232 C CB -0.035 27.572 27.740 -0.222 0.000 3.588 232 C HN 0.417 nan 8.230 nan 0.000 0.547 233 H N 2.245 121.236 119.070 -0.131 0.000 2.966 233 H HA 0.397 4.950 4.556 -0.005 0.000 0.217 233 H C -0.158 175.226 175.328 0.094 0.000 1.906 233 H CA 0.782 56.792 56.048 -0.064 0.000 1.351 233 H CB -0.155 29.559 29.762 -0.081 0.000 1.722 233 H HN 0.441 nan 8.280 nan 0.000 0.562 234 V N -0.920 119.119 119.914 0.209 0.000 3.188 234 V HA 0.364 4.481 4.120 -0.005 0.000 0.305 234 V C -0.291 175.886 176.094 0.137 0.000 1.232 234 V CA -1.372 60.994 62.300 0.111 0.000 1.043 234 V CB 2.742 34.362 31.823 -0.337 0.000 1.068 234 V HN 0.194 nan 8.190 nan 0.000 0.439 235 E N 2.222 122.472 120.200 0.085 0.000 2.338 235 E HA 0.559 4.906 4.350 -0.005 0.000 0.272 235 E C -1.003 175.616 176.600 0.032 0.000 1.029 235 E CA 0.080 56.491 56.400 0.018 0.000 0.872 235 E CB 0.820 30.570 29.700 0.084 0.000 1.015 235 E HN 0.991 nan 8.360 nan 0.000 0.417 236 Y N 1.940 122.214 120.300 -0.042 0.000 2.588 236 Y HA 0.655 5.202 4.550 -0.005 0.000 0.343 236 Y C -1.519 174.384 175.900 0.006 0.000 1.065 236 Y CA -1.522 56.571 58.100 -0.012 0.000 1.038 236 Y CB 0.776 39.258 38.460 0.036 0.000 1.297 236 Y HN 0.512 nan 8.280 nan 0.000 0.467 237 Y N -0.464 119.823 120.300 -0.022 0.000 2.634 237 Y HA 0.845 5.392 4.550 -0.005 0.000 0.340 237 Y C -2.035 173.940 175.900 0.124 0.000 1.058 237 Y CA -2.539 55.471 58.100 -0.149 0.000 1.081 237 Y CB 1.247 39.449 38.460 -0.430 0.000 1.295 237 Y HN 0.458 nan 8.280 nan 0.000 0.487 238 F N 1.572 121.767 119.950 0.409 0.000 2.420 238 F HA 0.370 4.894 4.527 -0.005 0.000 0.342 238 F C 0.114 176.175 175.800 0.436 0.000 1.113 238 F CA -1.606 56.565 58.000 0.285 0.000 1.059 238 F CB 0.718 39.902 39.000 0.308 0.000 1.128 238 F HN 0.499 nan 8.300 nan 0.000 0.475 239 N N 1.440 120.401 118.700 0.434 0.000 2.356 239 N HA 0.083 4.820 4.740 -0.005 0.000 0.252 239 N C 0.491 176.231 175.510 0.383 0.000 1.241 239 N CA 0.264 53.561 53.050 0.413 0.000 0.861 239 N CB 0.789 39.402 38.487 0.211 0.000 1.075 239 N HN 0.848 nan 8.380 nan 0.000 0.461 240 G N 2.026 111.050 108.800 0.374 0.000 2.599 240 G HA2 0.202 4.159 3.960 -0.005 0.000 0.264 240 G HA3 0.202 4.159 3.960 -0.005 0.000 0.264 240 G C -1.388 173.619 174.900 0.178 0.000 1.200 240 G CA -0.982 44.263 45.100 0.240 0.000 0.896 240 G HN 0.349 nan 8.290 nan 0.000 0.536 241 P HA -0.085 nan 4.420 nan 0.000 0.218 241 P C 1.711 179.068 177.300 0.094 0.000 1.146 241 P CA 1.959 65.121 63.100 0.103 0.000 0.813 241 P CB 0.165 31.914 31.700 0.080 0.000 0.778 242 T N -6.276 108.336 114.554 0.096 0.000 3.134 242 T HA 0.277 4.624 4.350 -0.005 0.000 0.260 242 T C 1.204 175.964 174.700 0.101 0.000 1.027 242 T CA -0.034 62.116 62.100 0.083 0.000 0.913 242 T CB -0.661 68.245 68.868 0.063 0.000 1.046 242 T HN -0.015 nan 8.240 nan 0.000 0.553 243 M N 0.742 120.423 119.600 0.136 0.000 2.382 243 M HA 0.426 4.903 4.480 -0.005 0.000 0.247 243 M C 1.276 177.661 176.300 0.142 0.000 1.104 243 M CA 0.287 55.686 55.300 0.166 0.000 1.030 243 M CB 0.675 33.429 32.600 0.257 0.000 1.424 243 M HN 0.625 nan 8.290 nan 0.000 0.486 244 G N -0.103 108.765 108.800 0.112 0.000 2.288 244 G HA2 0.006 3.963 3.960 -0.005 0.000 0.227 244 G HA3 0.006 3.963 3.960 -0.005 0.000 0.227 244 G C -1.250 173.699 174.900 0.082 0.000 1.339 244 G CA -1.083 44.068 45.100 0.084 0.000 1.057 244 G HN -0.135 nan 8.290 nan 0.000 0.470 245 V N 1.879 121.832 119.914 0.065 0.000 2.540 245 V HA 0.207 4.324 4.120 -0.005 0.000 0.297 245 V C 0.958 177.108 176.094 0.094 0.000 1.024 245 V CA 0.157 62.509 62.300 0.088 0.000 1.105 245 V CB 0.781 32.664 31.823 0.100 0.000 0.938 245 V HN 0.729 nan 8.190 nan 0.000 0.482 246 N N 5.802 124.577 118.700 0.124 0.000 2.440 246 N HA 0.035 4.772 4.740 -0.005 0.000 0.265 246 N C 0.687 176.281 175.510 0.140 0.000 1.239 246 N CA 0.288 53.416 53.050 0.130 0.000 0.909 246 N CB 0.114 38.671 38.487 0.117 0.000 1.066 246 N HN 0.601 nan 8.380 nan 0.000 0.474 247 K N -0.202 120.279 120.400 0.134 0.000 3.500 247 K HA -0.237 4.080 4.320 -0.005 0.000 0.313 247 K C -0.336 176.231 176.600 -0.054 0.000 1.338 247 K CA 0.652 56.993 56.287 0.090 0.000 0.963 247 K CB -1.649 30.874 32.500 0.038 0.000 1.267 247 K HN 0.730 nan 8.250 nan 0.000 0.448 248 K N 1.976 122.270 120.400 -0.176 0.000 2.436 248 K HA 0.047 4.364 4.320 -0.005 0.000 0.275 248 K C -2.213 174.120 176.600 -0.445 0.000 0.999 248 K CA -1.032 54.833 56.287 -0.704 0.000 0.980 248 K CB 0.557 32.685 32.500 -0.621 0.000 0.919 248 K HN -0.119 nan 8.250 nan 0.000 0.484 249 P HA 0.102 nan 4.420 nan 0.000 0.281 249 P C -1.062 175.944 177.300 -0.490 0.000 1.252 249 P CA -0.334 62.615 63.100 -0.252 0.000 0.778 249 P CB 1.105 32.680 31.700 -0.208 0.000 0.895 250 V N 4.017 123.590 119.914 -0.568 0.000 2.789 250 V HA 0.425 4.542 4.120 -0.005 0.000 0.311 250 V C -0.103 175.672 176.094 -0.531 0.000 1.073 250 V CA -0.675 61.171 62.300 -0.758 0.000 0.921 250 V CB 1.953 33.211 31.823 -0.942 0.000 1.009 250 V HN 0.385 nan 8.190 nan 0.000 0.426 251 F N 4.321 123.854 119.950 -0.696 0.000 2.371 251 F HA 0.368 4.892 4.527 -0.005 0.000 0.363 251 F C -1.713 173.572 175.800 -0.859 0.000 1.122 251 F CA -2.241 55.201 58.000 -0.929 0.000 1.129 251 F CB 1.955 39.916 39.000 -1.731 0.000 1.173 251 F HN 0.324 nan 8.300 nan 0.000 0.489 252 P HA -0.055 nan 4.420 nan 0.000 0.232 252 P C -0.188 176.757 177.300 -0.593 0.000 1.738 252 P CA 0.200 62.665 63.100 -1.059 0.000 0.948 252 P CB -0.299 30.771 31.700 -1.049 0.000 1.943 253 W N 0.321 121.306 121.300 -0.525 0.000 3.127 253 W HA 0.375 5.033 4.660 -0.005 0.000 0.344 253 W C 1.876 178.272 176.519 -0.205 0.000 1.151 253 W CA -0.288 56.825 57.345 -0.386 0.000 1.765 253 W CB -1.032 28.147 29.460 -0.469 0.000 1.085 253 W HN 0.181 nan 8.180 nan 0.000 0.596 254 A N 0.291 123.236 122.820 0.207 0.000 2.019 254 A HA -0.137 4.180 4.320 -0.005 0.000 0.219 254 A C 1.763 179.449 177.584 0.169 0.000 1.164 254 A CA 1.414 53.608 52.037 0.262 0.000 0.644 254 A CB -0.108 19.095 19.000 0.337 0.000 0.805 254 A HN 0.109 nan 8.150 nan 0.000 0.449 255 E N -0.967 119.329 120.200 0.160 0.000 2.474 255 E HA 0.334 4.681 4.350 -0.005 0.000 0.194 255 E C 0.928 177.530 176.600 0.003 0.000 1.041 255 E CA 0.720 57.176 56.400 0.094 0.000 0.874 255 E CB 0.270 30.048 29.700 0.130 0.000 0.914 255 E HN 0.659 nan 8.360 nan 0.000 0.498 256 G N 0.245 108.972 108.800 -0.122 0.000 2.343 256 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.465 256 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.465 256 G C -0.319 174.349 174.900 -0.387 0.000 1.282 256 G CA -0.689 44.251 45.100 -0.268 0.000 0.996 256 G HN 0.072 nan 8.290 nan 0.000 0.521 257 F N 0.574 120.480 119.950 -0.074 0.000 2.714 257 F HA 0.253 4.777 4.527 -0.005 0.000 0.294 257 F C 1.274 177.064 175.800 -0.016 0.000 1.120 257 F CA 0.089 57.999 58.000 -0.149 0.000 1.398 257 F CB 0.364 39.215 39.000 -0.249 0.000 1.120 257 F HN 0.251 nan 8.300 nan 0.000 0.589 258 D N 1.422 121.890 120.400 0.114 0.000 2.360 258 D HA 0.064 4.701 4.640 -0.005 0.000 0.242 258 D C -1.487 174.733 176.300 -0.133 0.000 1.184 258 D CA -1.651 52.341 54.000 -0.013 0.000 0.930 258 D CB 0.289 41.075 40.800 -0.024 0.000 1.161 258 D HN -0.102 nan 8.370 nan 0.000 0.447 259 P HA -0.105 nan 4.420 nan 0.000 0.219 259 P C 0.726 177.870 177.300 -0.259 0.000 1.146 259 P CA 1.363 64.006 63.100 -0.762 0.000 0.808 259 P CB 0.195 30.920 31.700 -1.625 0.000 0.779 260 A N -0.506 122.279 122.820 -0.058 0.000 1.970 260 A HA -0.119 4.198 4.320 -0.005 0.000 0.216 260 A C 1.910 179.636 177.584 0.238 0.000 1.170 260 A CA 1.352 53.550 52.037 0.268 0.000 0.645 260 A CB -0.978 18.207 19.000 0.310 0.000 0.816 260 A HN 0.049 nan 8.150 nan 0.000 0.447 261 D N 0.021 120.504 120.400 0.139 0.000 2.084 261 D HA -0.142 4.495 4.640 -0.005 0.000 0.194 261 D C 2.023 178.404 176.300 0.134 0.000 0.990 261 D CA 1.376 55.446 54.000 0.116 0.000 0.826 261 D CB -0.379 40.454 40.800 0.056 0.000 0.971 261 D HN 0.415 nan 8.370 nan 0.000 0.453 262 M N -0.559 119.135 119.600 0.157 0.000 2.159 262 M HA -0.188 4.289 4.480 -0.005 0.000 0.263 262 M C 2.222 178.576 176.300 0.090 0.000 1.063 262 M CA 1.074 56.449 55.300 0.124 0.000 1.110 262 M CB -0.318 32.506 32.600 0.373 0.000 1.374 262 M HN 0.055 nan 8.290 nan 0.000 0.411 263 Y N 0.761 121.133 120.300 0.120 0.000 2.181 263 Y HA -0.237 4.311 4.550 -0.005 0.000 0.288 263 Y C 2.568 178.511 175.900 0.072 0.000 1.146 263 Y CA 1.842 59.972 58.100 0.050 0.000 1.164 263 Y CB -0.294 38.297 38.460 0.218 0.000 0.982 263 Y HN 0.083 nan 8.280 nan 0.000 0.515 264 R N -1.093 119.489 120.500 0.136 0.000 2.081 264 R HA -0.258 4.079 4.340 -0.005 0.000 0.235 264 R C 2.263 178.561 176.300 -0.003 0.000 1.131 264 R CA 1.808 57.937 56.100 0.049 0.000 0.960 264 R CB -0.889 29.473 30.300 0.103 0.000 0.856 264 R HN 0.545 nan 8.270 nan 0.000 0.436 265 Y N -0.172 120.060 120.300 -0.114 0.000 2.114 265 Y HA -0.316 4.231 4.550 -0.005 0.000 0.282 265 Y C 1.426 177.231 175.900 -0.158 0.000 1.165 265 Y CA 1.940 59.958 58.100 -0.137 0.000 1.148 265 Y CB -0.216 38.045 38.460 -0.331 0.000 0.972 265 Y HN 0.136 nan 8.280 nan 0.000 0.504 266 Y N 0.212 120.514 120.300 0.004 0.000 2.616 266 Y HA -0.111 4.436 4.550 -0.005 0.000 0.296 266 Y C 1.873 177.624 175.900 -0.247 0.000 1.154 266 Y CA 0.855 58.850 58.100 -0.174 0.000 1.325 266 Y CB -0.481 37.761 38.460 -0.362 0.000 1.007 266 Y HN 0.242 nan 8.280 nan 0.000 0.542 267 D N -0.425 119.880 120.400 -0.159 0.000 2.213 267 D HA -0.053 4.584 4.640 -0.005 0.000 0.205 267 D C 1.658 177.869 176.300 -0.148 0.000 0.961 267 D CA 1.103 54.999 54.000 -0.174 0.000 0.853 267 D CB 0.137 40.830 40.800 -0.179 0.000 0.967 267 D HN 0.286 nan 8.370 nan 0.000 0.496 268 K N -0.794 119.488 120.400 -0.198 0.000 2.308 268 K HA 0.093 4.410 4.320 -0.005 0.000 0.197 268 K C 0.354 176.638 176.600 -0.526 0.000 1.049 268 K CA 0.408 56.478 56.287 -0.361 0.000 0.991 268 K CB 0.535 32.748 32.500 -0.478 0.000 0.836 268 K HN 0.204 nan 8.250 nan 0.000 0.500 269 H N -0.195 118.715 119.070 -0.266 0.000 2.489 269 H HA 0.549 5.102 4.556 -0.005 0.000 0.343 269 H C 0.188 175.507 175.328 -0.014 0.000 1.086 269 H CA -0.437 55.490 56.048 -0.202 0.000 1.198 269 H CB 1.921 31.441 29.762 -0.403 0.000 1.490 269 H HN 0.312 nan 8.280 nan 0.000 0.504 270 G N 2.039 110.935 108.800 0.161 0.000 2.343 270 G HA2 0.075 4.032 3.960 -0.005 0.000 0.289 270 G HA3 0.075 4.032 3.960 -0.005 0.000 0.289 270 G C -1.396 173.564 174.900 0.101 0.000 1.295 270 G CA -0.399 44.836 45.100 0.225 0.000 0.869 270 G HN 0.622 nan 8.290 nan 0.000 0.522 271 D N -0.929 119.495 120.400 0.039 0.000 2.740 271 D HA 0.200 4.837 4.640 -0.005 0.000 0.305 271 D C 0.247 176.534 176.300 -0.022 0.000 1.583 271 D CA -0.329 53.680 54.000 0.015 0.000 0.790 271 D CB -0.605 40.217 40.800 0.036 0.000 1.187 271 D HN 0.494 nan 8.370 nan 0.000 0.447 272 L N 0.460 121.663 121.223 -0.035 0.000 2.417 272 L HA 0.285 4.622 4.340 -0.005 0.000 0.268 272 L C 1.264 178.130 176.870 -0.007 0.000 1.158 272 L CA 0.129 54.945 54.840 -0.040 0.000 0.819 272 L CB 1.219 43.255 42.059 -0.040 0.000 1.112 272 L HN -0.004 nan 8.230 nan 0.000 0.458 273 Q N 1.000 120.796 119.800 -0.007 0.000 2.189 273 Q HA 0.163 4.500 4.340 -0.005 0.000 0.223 273 Q C -0.344 175.667 176.000 0.019 0.000 0.828 273 Q CA -0.279 55.528 55.803 0.005 0.000 0.967 273 Q CB 1.266 30.004 28.738 0.000 0.000 1.139 273 Q HN 0.448 nan 8.270 nan 0.000 0.497 274 V N 2.706 122.635 119.914 0.026 0.000 2.599 274 V HA -0.075 4.042 4.120 -0.005 0.000 0.300 274 V C 0.442 176.613 176.094 0.128 0.000 1.034 274 V CA 0.439 62.771 62.300 0.053 0.000 1.115 274 V CB 0.499 32.316 31.823 -0.010 0.000 0.934 274 V HN 0.162 nan 8.190 nan 0.000 0.485 275 K N 3.904 124.361 120.400 0.096 0.000 2.447 275 K HA 0.351 4.668 4.320 -0.005 0.000 0.281 275 K C 1.169 177.823 176.600 0.091 0.000 1.031 275 K CA 0.910 57.237 56.287 0.067 0.000 1.019 275 K CB 0.053 32.574 32.500 0.035 0.000 0.918 275 K HN 1.018 nan 8.250 nan 0.000 0.476 276 G N 3.637 112.411 108.800 -0.042 0.000 2.234 276 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.235 276 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.235 276 G C 0.337 174.890 174.900 -0.578 0.000 0.997 276 G CA 0.138 45.064 45.100 -0.291 0.000 0.623 276 G HN 0.628 nan 8.290 nan 0.000 0.514 277 F N 1.390 121.296 119.950 -0.075 0.000 2.781 277 F HA 0.398 4.922 4.527 -0.005 0.000 0.322 277 F C 0.700 176.450 175.800 -0.083 0.000 1.108 277 F CA -0.497 57.450 58.000 -0.087 0.000 1.179 277 F CB 0.687 39.627 39.000 -0.101 0.000 1.072 277 F HN 0.017 nan 8.300 nan 0.000 0.545 278 E N 0.784 121.011 120.200 0.044 0.000 2.729 278 E HA 0.270 4.617 4.350 -0.005 0.000 0.246 278 E C 1.300 177.892 176.600 -0.013 0.000 0.984 278 E CA 1.382 57.788 56.400 0.009 0.000 0.951 278 E CB -0.192 29.499 29.700 -0.016 0.000 0.914 278 E HN 0.470 nan 8.360 nan 0.000 0.509 279 G N 2.679 111.474 108.800 -0.008 0.000 2.159 279 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.256 279 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.256 279 G C 0.127 175.017 174.900 -0.016 0.000 0.977 279 G CA 0.139 45.226 45.100 -0.022 0.000 0.652 279 G HN 0.408 nan 8.290 nan 0.000 0.531 280 K N -0.669 119.735 120.400 0.006 0.000 2.087 280 K HA 0.599 4.916 4.320 -0.005 0.000 0.255 280 K C -0.416 176.208 176.600 0.039 0.000 0.988 280 K CA -0.865 55.435 56.287 0.022 0.000 0.915 280 K CB 1.082 33.609 32.500 0.046 0.000 1.043 280 K HN 0.050 nan 8.250 nan 0.000 0.457 281 F N 1.067 120.958 119.950 -0.099 0.000 2.384 281 F HA 0.383 4.906 4.527 -0.005 0.000 0.338 281 F C -0.423 175.230 175.800 -0.244 0.000 1.103 281 F CA -0.140 57.766 58.000 -0.156 0.000 1.157 281 F CB 0.930 39.828 39.000 -0.169 0.000 1.167 281 F HN 0.499 nan 8.300 nan 0.000 0.529 282 A N 5.068 127.399 122.820 -0.814 0.000 2.422 282 A HA 0.344 4.661 4.320 -0.005 0.000 0.302 282 A C -0.036 177.118 177.584 -0.716 0.000 1.041 282 A CA -0.642 51.030 52.037 -0.608 0.000 0.708 282 A CB 0.966 19.704 19.000 -0.437 0.000 1.257 282 A HN 0.779 nan 8.150 nan 0.000 0.414 283 D N 0.513 120.714 120.400 -0.333 0.000 2.183 283 D HA 0.094 4.731 4.640 -0.005 0.000 0.205 283 D C 0.252 176.637 176.300 0.143 0.000 0.962 283 D CA 1.911 55.874 54.000 -0.061 0.000 0.849 283 D CB 0.253 41.061 40.800 0.013 0.000 0.978 283 D HN 0.749 nan 8.370 nan 0.000 0.488 284 W N -0.232 120.881 121.300 -0.311 0.000 2.959 284 W HA 0.338 4.996 4.660 -0.005 0.000 0.358 284 W C -1.468 174.946 176.519 -0.174 0.000 1.228 284 W CA -0.948 56.294 57.345 -0.172 0.000 1.183 284 W CB 0.714 30.137 29.460 -0.061 0.000 1.467 284 W HN -0.282 nan 8.180 nan 0.000 0.578 285 T N 0.031 114.438 114.554 -0.245 0.000 2.779 285 T HA 0.260 4.606 4.350 -0.005 0.000 0.280 285 T C -0.659 173.829 174.700 -0.352 0.000 0.987 285 T CA -0.433 61.410 62.100 -0.428 0.000 0.966 285 T CB 0.805 69.513 68.868 -0.268 0.000 0.933 285 T HN 0.719 nan 8.240 nan 0.000 0.442 286 H N 5.269 123.994 119.070 -0.576 0.000 3.004 286 H HA 0.153 4.707 4.556 -0.005 0.000 0.316 286 H C -1.860 173.368 175.328 -0.167 0.000 1.014 286 H CA -1.234 54.658 56.048 -0.261 0.000 1.454 286 H CB 1.616 31.210 29.762 -0.279 0.000 1.472 286 H HN 0.506 nan 8.280 nan 0.000 0.571 287 P HA -0.031 nan 4.420 nan 0.000 0.226 287 P C 0.738 177.920 177.300 -0.196 0.000 1.153 287 P CA 1.282 64.362 63.100 -0.035 0.000 0.777 287 P CB 0.350 32.082 31.700 0.054 0.000 0.794 288 A N -0.152 122.481 122.820 -0.312 0.000 1.901 288 A HA -0.001 4.316 4.320 -0.005 0.000 0.210 288 A C 2.198 179.395 177.584 -0.643 0.000 1.208 288 A CA 1.447 52.899 52.037 -0.974 0.000 0.644 288 A CB -1.000 17.218 19.000 -1.304 0.000 0.863 288 A HN 0.270 nan 8.150 nan 0.000 0.454 289 S N -1.497 113.990 115.700 -0.355 0.000 2.503 289 S HA 0.087 4.554 4.470 -0.005 0.000 0.217 289 S C 0.576 175.066 174.600 -0.183 0.000 0.999 289 S CA 0.692 58.737 58.200 -0.257 0.000 0.914 289 S CB 0.076 63.164 63.200 -0.186 0.000 0.782 289 S HN 0.361 nan 8.310 nan 0.000 0.520 290 K N 1.032 121.338 120.400 -0.156 0.000 3.160 290 K HA -0.109 4.208 4.320 -0.005 0.000 0.280 290 K C -0.656 175.810 176.600 -0.222 0.000 1.154 290 K CA 1.031 57.227 56.287 -0.151 0.000 0.822 290 K CB -3.216 29.216 32.500 -0.113 0.000 1.239 290 K HN 0.577 nan 8.250 nan 0.000 0.489 291 T N 2.644 117.053 114.554 -0.241 0.000 2.817 291 T HA 0.333 4.680 4.350 -0.005 0.000 0.293 291 T C -2.444 171.969 174.700 -0.478 0.000 0.964 291 T CA -1.381 60.508 62.100 -0.351 0.000 1.085 291 T CB 1.418 70.120 68.868 -0.277 0.000 0.921 291 T HN -0.103 nan 8.240 nan 0.000 0.502 292 P HA 0.185 nan 4.420 nan 0.000 0.269 292 P C -0.419 176.541 177.300 -0.567 0.000 1.263 292 P CA -0.154 62.568 63.100 -0.630 0.000 0.813 292 P CB 0.252 31.496 31.700 -0.760 0.000 0.868 293 M N 3.873 123.055 119.600 -0.697 0.000 2.423 293 M HA 0.410 4.887 4.480 -0.005 0.000 0.335 293 M C 0.284 176.297 176.300 -0.478 0.000 1.177 293 M CA -0.733 54.134 55.300 -0.721 0.000 1.038 293 M CB 0.946 32.628 32.600 -1.531 0.000 1.641 293 M HN 0.172 nan 8.290 nan 0.000 0.455 294 I N 1.725 122.125 120.570 -0.284 0.000 2.353 294 I HA 0.328 4.495 4.170 -0.005 0.000 0.293 294 I C 0.117 176.247 176.117 0.021 0.000 0.992 294 I CA -0.811 60.370 61.300 -0.198 0.000 1.268 294 I CB 1.092 38.845 38.000 -0.412 0.000 1.387 294 I HN 0.531 nan 8.210 nan 0.000 0.478 295 K N 5.305 125.699 120.400 -0.010 0.000 2.234 295 K HA 0.640 4.957 4.320 -0.005 0.000 0.277 295 K C -0.566 175.953 176.600 -0.134 0.000 1.038 295 K CA -0.219 55.998 56.287 -0.117 0.000 0.888 295 K CB 1.226 33.480 32.500 -0.411 0.000 1.091 295 K HN 0.716 nan 8.250 nan 0.000 0.467 296 A N 4.049 126.798 122.820 -0.119 0.000 2.302 296 A HA 0.512 4.829 4.320 -0.005 0.000 0.285 296 A C -0.914 176.451 177.584 -0.366 0.000 1.105 296 A CA -0.405 51.531 52.037 -0.168 0.000 0.816 296 A CB 0.602 19.454 19.000 -0.247 0.000 1.067 296 A HN 0.740 nan 8.150 nan 0.000 0.489 297 Q N 0.209 119.756 119.800 -0.421 0.000 2.305 297 Q HA 0.437 4.774 4.340 -0.005 0.000 0.271 297 Q C -1.063 174.572 176.000 -0.609 0.000 1.046 297 Q CA -0.548 54.890 55.803 -0.608 0.000 0.798 297 Q CB 1.405 29.681 28.738 -0.769 0.000 1.286 297 Q HN 0.936 nan 8.270 nan 0.000 0.435 298 H N -0.445 118.652 119.070 0.045 0.000 1.694 298 H HA -0.153 4.400 4.556 -0.005 0.000 0.323 298 H C -2.218 173.122 175.328 0.020 0.000 0.802 298 H CA -0.098 55.993 56.048 0.073 0.000 1.074 298 H CB -1.121 28.710 29.762 0.116 0.000 1.518 298 H HN 0.350 nan 8.280 nan 0.000 0.270 299 P HA 0.081 nan 4.420 nan 0.000 0.218 299 P C 0.304 177.613 177.300 0.014 0.000 1.793 299 P CA -0.141 62.894 63.100 -0.109 0.000 0.941 299 P CB 0.514 31.861 31.700 -0.589 0.000 1.919 300 E N -0.446 119.855 120.200 0.169 0.000 2.047 300 E HA -0.205 4.142 4.350 -0.005 0.000 0.191 300 E C 1.498 178.167 176.600 0.116 0.000 0.987 300 E CA 1.374 57.888 56.400 0.190 0.000 0.799 300 E CB -0.699 29.121 29.700 0.200 0.000 0.752 300 E HN 0.297 nan 8.360 nan 0.000 0.449 301 Y N 1.470 121.775 120.300 0.007 0.000 2.145 301 Y HA -0.236 4.311 4.550 -0.005 0.000 0.286 301 Y C 1.730 177.576 175.900 -0.091 0.000 1.145 301 Y CA 1.922 60.003 58.100 -0.031 0.000 1.148 301 Y CB 0.095 38.533 38.460 -0.036 0.000 0.981 301 Y HN 0.001 nan 8.280 nan 0.000 0.507 302 E N -1.224 118.940 120.200 -0.060 0.000 2.208 302 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 302 E C 2.069 178.630 176.600 -0.066 0.000 0.988 302 E CA 1.637 57.933 56.400 -0.174 0.000 0.828 302 E CB -0.245 29.477 29.700 0.036 0.000 0.763 302 E HN 0.389 nan 8.360 nan 0.000 0.478 303 T N -0.116 114.451 114.554 0.022 0.000 2.809 303 T HA -0.125 4.222 4.350 -0.005 0.000 0.260 303 T C 1.355 176.064 174.700 0.016 0.000 1.039 303 T CA 0.950 63.109 62.100 0.098 0.000 1.141 303 T CB -0.498 68.475 68.868 0.175 0.000 0.869 303 T HN 0.422 nan 8.240 nan 0.000 0.437 304 W N 1.954 123.129 121.300 -0.208 0.000 2.338 304 W HA -0.081 4.577 4.660 -0.005 0.000 0.304 304 W C 1.838 178.154 176.519 -0.338 0.000 1.212 304 W CA 0.624 57.795 57.345 -0.289 0.000 1.264 304 W CB -0.563 28.636 29.460 -0.436 0.000 1.142 304 W HN 0.222 nan 8.180 nan 0.000 0.512 305 I N 2.190 122.342 120.570 -0.697 0.000 2.264 305 I HA -0.337 3.830 4.170 -0.005 0.000 0.248 305 I C 1.275 176.892 176.117 -0.832 0.000 1.111 305 I CA 2.252 62.874 61.300 -1.130 0.000 1.382 305 I CB -0.382 36.980 38.000 -1.064 0.000 1.060 305 I HN 0.237 nan 8.210 nan 0.000 0.418 306 N N -0.029 118.360 118.700 -0.518 0.000 2.234 306 N HA 0.166 4.903 4.740 -0.005 0.000 0.227 306 N C 0.257 175.602 175.510 -0.276 0.000 1.151 306 N CA -0.001 52.846 53.050 -0.339 0.000 0.865 306 N CB -0.241 38.131 38.487 -0.192 0.000 1.066 306 N HN 0.163 nan 8.380 nan 0.000 0.515 307 G N -0.473 108.125 108.800 -0.335 0.000 2.562 307 G HA2 0.238 4.195 3.960 -0.005 0.000 0.275 307 G HA3 0.238 4.195 3.960 -0.005 0.000 0.275 307 G C 1.002 175.752 174.900 -0.251 0.000 1.196 307 G CA 0.053 45.013 45.100 -0.234 0.000 0.908 307 G HN 0.159 nan 8.290 nan 0.000 0.524 308 T N -1.279 113.155 114.554 -0.201 0.000 2.737 308 T HA -0.259 4.088 4.350 -0.005 0.000 0.269 308 T C 1.905 176.439 174.700 -0.276 0.000 1.040 308 T CA 2.528 64.489 62.100 -0.232 0.000 1.142 308 T CB -0.467 68.264 68.868 -0.228 0.000 0.861 308 T HN 0.590 nan 8.240 nan 0.000 0.456 309 H N -0.074 118.892 119.070 -0.173 0.000 2.317 309 H HA 0.298 4.851 4.556 -0.005 0.000 0.304 309 H C 2.669 177.866 175.328 -0.219 0.000 1.067 309 H CA 1.286 57.272 56.048 -0.103 0.000 1.352 309 H CB -0.744 29.029 29.762 0.018 0.000 1.398 309 H HN 0.483 nan 8.280 nan 0.000 0.510 310 G N 0.377 108.912 108.800 -0.442 0.000 2.469 310 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.219 310 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.219 310 G C 1.853 176.316 174.900 -0.729 0.000 1.150 310 G CA 0.981 45.378 45.100 -1.172 0.000 0.763 310 G HN 0.507 nan 8.290 nan 0.000 0.561 311 A N 0.717 123.238 122.820 -0.499 0.000 2.015 311 A HA 0.415 4.732 4.320 -0.005 0.000 0.219 311 A C 2.538 179.998 177.584 -0.206 0.000 1.163 311 A CA 1.840 53.681 52.037 -0.327 0.000 0.646 311 A CB -0.379 18.469 19.000 -0.253 0.000 0.806 311 A HN 0.817 nan 8.150 nan 0.000 0.448 312 A N -1.725 120.992 122.820 -0.171 0.000 2.238 312 A HA 0.426 4.743 4.320 -0.005 0.000 0.208 312 A C 1.650 179.208 177.584 -0.043 0.000 1.177 312 A CA 1.086 53.067 52.037 -0.093 0.000 0.804 312 A CB -0.880 18.070 19.000 -0.083 0.000 0.823 312 A HN 1.815 nan 8.150 nan 0.000 0.482 313 G N -1.525 107.243 108.800 -0.053 0.000 2.132 313 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.234 313 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.234 313 G C 0.044 175.017 174.900 0.122 0.000 0.989 313 G CA 0.075 45.192 45.100 0.029 0.000 0.676 313 G HN 0.799 nan 8.290 nan 0.000 0.522 314 V N 0.891 120.900 119.914 0.158 0.000 2.432 314 V HA 0.710 4.827 4.120 -0.005 0.000 0.275 314 V C 0.741 177.117 176.094 0.470 0.000 1.043 314 V CA 0.203 62.655 62.300 0.252 0.000 0.925 314 V CB 1.519 33.517 31.823 0.292 0.000 0.985 314 V HN 0.296 nan 8.190 nan 0.000 0.466 315 T N 2.854 117.595 114.554 0.310 0.000 2.942 315 T HA 0.240 4.587 4.350 -0.005 0.000 0.289 315 T C 1.153 175.794 174.700 -0.098 0.000 1.044 315 T CA -0.435 61.774 62.100 0.183 0.000 1.023 315 T CB 1.411 70.339 68.868 0.101 0.000 1.123 315 T HN 0.809 nan 8.240 nan 0.000 0.512 316 C N 1.555 120.590 119.300 -0.442 0.000 2.398 316 C HA -0.072 4.385 4.460 -0.005 0.000 0.276 316 C C 2.951 177.897 174.990 -0.074 0.000 1.222 316 C CA 0.994 59.825 59.018 -0.311 0.000 1.746 316 C CB -1.552 25.926 27.740 -0.438 0.000 2.039 316 C HN 0.977 nan 8.230 nan 0.000 0.470 317 A N 0.943 123.709 122.820 -0.091 0.000 1.933 317 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 317 A C 1.771 179.308 177.584 -0.078 0.000 1.175 317 A CA 2.168 54.176 52.037 -0.049 0.000 0.628 317 A CB -0.593 18.371 19.000 -0.060 0.000 0.814 317 A HN 0.548 nan 8.150 nan 0.000 0.444 318 D N -0.675 119.680 120.400 -0.074 0.000 2.149 318 D HA -0.122 4.515 4.640 -0.005 0.000 0.198 318 D C 1.865 178.110 176.300 -0.092 0.000 0.990 318 D CA 1.555 55.503 54.000 -0.087 0.000 0.839 318 D CB -0.345 40.447 40.800 -0.014 0.000 0.948 318 D HN 0.485 nan 8.370 nan 0.000 0.460 319 C N -0.986 118.264 119.300 -0.084 0.000 2.558 319 C HA 0.110 4.567 4.460 -0.005 0.000 0.288 319 C C 2.092 176.909 174.990 -0.289 0.000 1.338 319 C CA -0.129 58.782 59.018 -0.179 0.000 1.760 319 C CB -0.421 27.194 27.740 -0.207 0.000 2.159 319 C HN 0.431 nan 8.230 nan 0.000 0.518 320 H N -0.974 118.056 119.070 -0.067 0.000 2.648 320 H HA 0.306 4.859 4.556 -0.005 0.000 0.265 320 H C 0.861 176.163 175.328 -0.044 0.000 0.961 320 H CA 0.702 56.722 56.048 -0.046 0.000 1.185 320 H CB 0.321 30.085 29.762 0.004 0.000 1.449 320 H HN 0.424 nan 8.280 nan 0.000 0.523 321 M N 1.403 121.015 119.600 0.020 0.000 3.320 321 M HA 0.103 4.580 4.480 -0.005 0.000 0.414 321 M C 0.110 176.333 176.300 -0.128 0.000 1.553 321 M CA -0.239 55.025 55.300 -0.060 0.000 0.742 321 M CB 1.137 33.722 32.600 -0.025 0.000 1.434 321 M HN -0.046 nan 8.290 nan 0.000 0.505 322 S N -0.361 115.265 115.700 -0.122 0.000 2.585 322 S HA 0.329 4.796 4.470 -0.005 0.000 0.273 322 S C -0.285 174.271 174.600 -0.073 0.000 1.339 322 S CA -0.309 57.786 58.200 -0.175 0.000 1.028 322 S CB 0.515 63.651 63.200 -0.106 0.000 0.906 322 S HN 0.302 nan 8.310 nan 0.000 0.528 323 Y N 1.180 121.500 120.300 0.034 0.000 2.717 323 Y HA 0.324 4.871 4.550 -0.005 0.000 0.330 323 Y C 1.299 177.225 175.900 0.043 0.000 1.217 323 Y CA 0.110 58.237 58.100 0.044 0.000 1.506 323 Y CB -0.152 38.335 38.460 0.045 0.000 1.268 323 Y HN 0.803 nan 8.280 nan 0.000 0.561 324 T N 4.747 119.435 114.554 0.224 0.000 2.848 324 T HA 0.464 4.811 4.350 -0.005 0.000 0.285 324 T C -0.397 174.371 174.700 0.114 0.000 0.995 324 T CA -1.049 61.136 62.100 0.141 0.000 0.970 324 T CB 0.452 69.392 68.868 0.119 0.000 0.976 324 T HN 0.660 nan 8.240 nan 0.000 0.441 325 R N 3.707 124.259 120.500 0.086 0.000 3.235 325 R HA 0.275 4.612 4.340 -0.005 0.000 0.232 325 R C 0.954 177.285 176.300 0.051 0.000 1.475 325 R CA -0.199 55.938 56.100 0.061 0.000 1.405 325 R CB 0.073 30.402 30.300 0.049 0.000 1.266 325 R HN 0.716 nan 8.270 nan 0.000 0.650 326 S N -1.220 114.512 115.700 0.053 0.000 2.632 326 S HA -0.012 4.455 4.470 -0.005 0.000 0.237 326 S C 0.285 174.906 174.600 0.034 0.000 1.037 326 S CA -0.442 57.783 58.200 0.042 0.000 1.009 326 S CB 0.418 63.645 63.200 0.045 0.000 0.974 326 S HN 0.346 nan 8.310 nan 0.000 0.544 327 D N 2.334 122.756 120.400 0.037 0.000 2.499 327 D HA 0.347 4.984 4.640 -0.005 0.000 0.225 327 D C 0.095 176.411 176.300 0.026 0.000 1.124 327 D CA 0.109 54.128 54.000 0.032 0.000 0.938 327 D CB -0.056 40.769 40.800 0.041 0.000 1.014 327 D HN 0.021 nan 8.370 nan 0.000 0.517 328 D N 2.190 122.602 120.400 0.021 0.000 3.996 328 D HA -0.245 4.392 4.640 -0.005 0.000 0.140 328 D C 0.307 176.619 176.300 0.020 0.000 0.829 328 D CA 0.948 54.959 54.000 0.018 0.000 1.111 328 D CB -0.331 40.478 40.800 0.015 0.000 0.516 328 D HN 0.427 nan 8.370 nan 0.000 0.517 329 K N 1.225 121.636 120.400 0.019 0.000 2.478 329 K HA 0.245 4.562 4.320 -0.005 0.000 0.205 329 K C -0.097 176.514 176.600 0.018 0.000 1.033 329 K CA -0.014 56.285 56.287 0.020 0.000 1.091 329 K CB 0.753 33.263 32.500 0.017 0.000 0.844 329 K HN 0.258 nan 8.250 nan 0.000 0.507 330 K N 1.458 121.869 120.400 0.018 0.000 2.218 330 K HA 0.205 4.522 4.320 -0.005 0.000 0.276 330 K C 0.016 176.626 176.600 0.017 0.000 1.022 330 K CA -0.237 56.056 56.287 0.011 0.000 0.946 330 K CB 1.162 33.670 32.500 0.014 0.000 1.000 330 K HN -0.131 nan 8.250 nan 0.000 0.468 331 K N 2.734 123.128 120.400 -0.009 0.000 2.382 331 K HA 0.136 4.453 4.320 -0.005 0.000 0.275 331 K C 0.217 176.838 176.600 0.035 0.000 1.009 331 K CA 0.080 56.365 56.287 -0.003 0.000 0.970 331 K CB 0.230 32.643 32.500 -0.145 0.000 0.934 331 K HN 0.485 nan 8.250 nan 0.000 0.479 332 I N -2.322 118.313 120.570 0.108 0.000 3.108 332 I HA 0.396 4.563 4.170 -0.005 0.000 0.312 332 I C -0.544 175.740 176.117 0.279 0.000 1.095 332 I CA -0.983 60.413 61.300 0.160 0.000 1.000 332 I CB 2.261 40.341 38.000 0.132 0.000 1.229 332 I HN 0.198 nan 8.210 nan 0.000 0.454 333 S N 2.097 117.990 115.700 0.322 0.000 2.465 333 S HA 0.192 4.659 4.470 -0.005 0.000 0.279 333 S C 0.076 174.815 174.600 0.230 0.000 1.201 333 S CA -0.381 57.997 58.200 0.297 0.000 1.053 333 S CB 0.728 64.084 63.200 0.259 0.000 0.953 333 S HN 0.677 nan 8.310 nan 0.000 0.488 334 S N 2.073 117.839 115.700 0.110 0.000 2.544 334 S HA -0.012 4.455 4.470 -0.005 0.000 0.290 334 S C 0.108 174.619 174.600 -0.148 0.000 1.276 334 S CA -0.031 58.199 58.200 0.051 0.000 1.075 334 S CB -0.000 63.218 63.200 0.031 0.000 0.849 334 S HN 0.717 nan 8.310 nan 0.000 0.494 335 H N 3.224 122.098 119.070 -0.326 0.000 2.469 335 H HA 0.260 4.813 4.556 -0.005 0.000 0.286 335 H C -1.021 173.613 175.328 -1.156 0.000 1.106 335 H CA -0.350 55.178 56.048 -0.868 0.000 1.055 335 H CB 0.097 29.537 29.762 -0.538 0.000 1.618 335 H HN 0.623 nan 8.280 nan 0.000 0.559 336 W N 1.863 122.717 121.300 -0.743 0.000 2.283 336 W HA 0.253 4.910 4.660 -0.005 0.000 0.317 336 W C -1.327 174.944 176.519 -0.413 0.000 1.042 336 W CA -1.685 55.371 57.345 -0.482 0.000 1.348 336 W CB 0.208 29.528 29.460 -0.232 0.000 1.216 336 W HN 0.184 nan 8.180 nan 0.000 0.404 337 W N 7.029 128.368 121.300 0.065 0.000 2.288 337 W HA 0.419 5.076 4.660 -0.005 0.000 0.325 337 W C 0.149 176.527 176.519 -0.236 0.000 1.019 337 W CA -0.462 56.801 57.345 -0.137 0.000 1.403 337 W CB 0.810 30.111 29.460 -0.266 0.000 1.226 337 W HN 0.193 nan 8.180 nan 0.000 0.391 338 T N 0.718 115.206 114.554 -0.110 0.000 2.648 338 T HA 0.201 4.548 4.350 -0.005 0.000 0.304 338 T C -0.557 174.070 174.700 -0.122 0.000 1.312 338 T CA -0.404 61.553 62.100 -0.238 0.000 1.023 338 T CB 1.394 69.848 68.868 -0.690 0.000 1.612 338 T HN 0.063 nan 8.240 nan 0.000 0.487 339 S N 1.367 116.971 115.700 -0.160 0.000 2.516 339 S HA 0.283 4.750 4.470 -0.005 0.000 0.282 339 S C -1.723 172.740 174.600 -0.228 0.000 1.286 339 S CA -0.893 57.239 58.200 -0.113 0.000 1.066 339 S CB 0.669 63.812 63.200 -0.094 0.000 0.884 339 S HN 0.455 nan 8.310 nan 0.000 0.491 340 P HA -0.021 nan 4.420 nan 0.000 0.226 340 P C 1.079 178.255 177.300 -0.207 0.000 1.153 340 P CA 0.928 63.865 63.100 -0.270 0.000 0.777 340 P CB 0.082 31.591 31.700 -0.319 0.000 0.794 341 M N -1.419 118.072 119.600 -0.181 0.000 2.659 341 M HA 0.009 4.486 4.480 -0.005 0.000 0.243 341 M C 1.465 177.700 176.300 -0.108 0.000 1.111 341 M CA 1.033 56.252 55.300 -0.135 0.000 1.070 341 M CB -0.675 31.853 32.600 -0.120 0.000 1.525 341 M HN 0.032 nan 8.290 nan 0.000 0.517 342 K N 0.491 120.805 120.400 -0.144 0.000 2.217 342 K HA -0.081 4.236 4.320 -0.005 0.000 0.202 342 K C 0.421 176.989 176.600 -0.054 0.000 1.051 342 K CA 0.520 56.741 56.287 -0.110 0.000 0.952 342 K CB 0.073 32.451 32.500 -0.204 0.000 0.736 342 K HN 0.154 nan 8.250 nan 0.000 0.453 343 D N 0.526 120.883 120.400 -0.072 0.000 2.316 343 D HA 0.057 4.694 4.640 -0.005 0.000 0.245 343 D C -2.020 174.269 176.300 -0.018 0.000 1.171 343 D CA -2.410 51.578 54.000 -0.019 0.000 0.856 343 D CB 1.548 42.332 40.800 -0.026 0.000 1.090 343 D HN -0.129 nan 8.370 nan 0.000 0.476 344 P HA -0.025 nan 4.420 nan 0.000 0.226 344 P C 0.376 177.678 177.300 0.005 0.000 1.153 344 P CA 0.654 63.754 63.100 0.001 0.000 0.777 344 P CB 0.438 32.145 31.700 0.011 0.000 0.794 345 E N -1.145 119.061 120.200 0.011 0.000 2.481 345 E HA 0.182 4.529 4.350 -0.005 0.000 0.198 345 E C 0.669 177.278 176.600 0.015 0.000 1.027 345 E CA -0.187 56.224 56.400 0.018 0.000 0.900 345 E CB -0.246 29.469 29.700 0.026 0.000 0.993 345 E HN 0.082 nan 8.360 nan 0.000 0.482 346 M N 0.668 120.266 119.600 -0.003 0.000 2.436 346 M HA -0.309 4.168 4.480 -0.005 0.000 0.197 346 M C 1.202 177.505 176.300 0.004 0.000 0.442 346 M CA 0.913 56.204 55.300 -0.015 0.000 0.473 346 M CB -2.053 30.541 32.600 -0.010 0.000 1.685 346 M HN 0.304 nan 8.290 nan 0.000 0.835 347 R N -0.227 120.279 120.500 0.010 0.000 2.159 347 R HA 0.047 4.384 4.340 -0.005 0.000 0.237 347 R C 1.982 178.296 176.300 0.024 0.000 1.131 347 R CA 1.699 57.816 56.100 0.028 0.000 0.982 347 R CB -0.555 29.767 30.300 0.036 0.000 0.868 347 R HN 0.437 nan 8.270 nan 0.000 0.453 348 A N 1.186 124.002 122.820 -0.007 0.000 1.978 348 A HA -0.161 4.156 4.320 -0.005 0.000 0.220 348 A C 2.183 179.775 177.584 0.013 0.000 1.170 348 A CA 1.582 53.604 52.037 -0.025 0.000 0.636 348 A CB -0.580 18.367 19.000 -0.087 0.000 0.810 348 A HN 0.645 nan 8.150 nan 0.000 0.448 349 C N -1.710 117.618 119.300 0.046 0.000 2.590 349 C HA 0.218 4.675 4.460 -0.005 0.000 0.272 349 C C 2.167 177.265 174.990 0.180 0.000 1.338 349 C CA -0.127 58.979 59.018 0.146 0.000 1.746 349 C CB -0.896 26.925 27.740 0.136 0.000 2.020 349 C HN 0.515 nan 8.230 nan 0.000 0.531 350 R N 1.031 121.596 120.500 0.108 0.000 2.334 350 R HA 0.060 4.397 4.340 -0.005 0.000 0.220 350 R C 1.476 177.819 176.300 0.071 0.000 0.917 350 R CA 0.295 56.457 56.100 0.103 0.000 1.073 350 R CB 0.016 30.362 30.300 0.078 0.000 1.056 350 R HN 0.562 nan 8.270 nan 0.000 0.506 351 Q N -0.439 119.395 119.800 0.056 0.000 2.165 351 Q HA 0.009 4.346 4.340 -0.005 0.000 0.197 351 Q C 1.986 177.983 176.000 -0.006 0.000 0.952 351 Q CA 0.904 56.727 55.803 0.034 0.000 0.848 351 Q CB -0.231 28.534 28.738 0.045 0.000 0.931 351 Q HN 0.239 nan 8.270 nan 0.000 0.470 352 C N 0.279 119.549 119.300 -0.050 0.000 2.485 352 C HA -0.001 4.456 4.460 -0.005 0.000 0.278 352 C C 1.270 176.058 174.990 -0.335 0.000 1.356 352 C CA 0.181 59.075 59.018 -0.206 0.000 1.747 352 C CB -0.499 27.072 27.740 -0.282 0.000 2.001 352 C HN 0.445 nan 8.230 nan 0.000 0.501 353 H N 0.095 119.204 119.070 0.064 0.000 2.505 353 H HA 0.147 4.700 4.556 -0.005 0.000 0.260 353 H C 1.571 176.921 175.328 0.037 0.000 1.232 353 H CA 0.451 56.534 56.048 0.058 0.000 0.991 353 H CB 0.021 29.840 29.762 0.095 0.000 1.729 353 H HN 0.515 nan 8.280 nan 0.000 0.561 354 S N 0.100 115.850 115.700 0.084 0.000 2.442 354 S HA -0.167 4.300 4.470 -0.005 0.000 0.236 354 S C 1.430 176.055 174.600 0.042 0.000 1.007 354 S CA 1.156 59.390 58.200 0.058 0.000 0.965 354 S CB -0.025 63.194 63.200 0.033 0.000 0.773 354 S HN 0.517 nan 8.310 nan 0.000 0.504 355 D N 0.682 121.103 120.400 0.035 0.000 2.363 355 D HA 0.009 4.646 4.640 -0.005 0.000 0.226 355 D C 0.128 176.407 176.300 -0.036 0.000 1.020 355 D CA 0.353 54.352 54.000 -0.003 0.000 0.892 355 D CB -0.009 40.783 40.800 -0.015 0.000 0.900 355 D HN 0.240 nan 8.370 nan 0.000 0.531 356 K N 1.396 121.797 120.400 0.001 0.000 2.270 356 K HA 0.265 4.582 4.320 -0.005 0.000 0.255 356 K C 0.316 176.944 176.600 0.047 0.000 0.936 356 K CA -0.521 55.746 56.287 -0.034 0.000 0.809 356 K CB 1.867 34.378 32.500 0.017 0.000 1.131 356 K HN 0.091 nan 8.250 nan 0.000 0.427 357 T N -0.856 113.734 114.554 0.059 0.000 2.860 357 T HA 0.152 4.499 4.350 -0.005 0.000 0.299 357 T C -1.706 173.059 174.700 0.107 0.000 1.045 357 T CA -1.261 60.887 62.100 0.080 0.000 1.071 357 T CB 0.646 69.560 68.868 0.077 0.000 0.985 357 T HN 0.147 nan 8.240 nan 0.000 0.537 358 P HA -0.136 nan 4.420 nan 0.000 0.216 358 P C 1.242 178.568 177.300 0.044 0.000 1.154 358 P CA 1.212 64.341 63.100 0.049 0.000 0.865 358 P CB 0.005 31.723 31.700 0.030 0.000 0.789 359 D N -1.703 118.730 120.400 0.055 0.000 2.104 359 D HA -0.215 4.422 4.640 -0.005 0.000 0.194 359 D C 1.991 178.320 176.300 0.047 0.000 0.994 359 D CA 1.254 55.280 54.000 0.043 0.000 0.830 359 D CB -0.993 39.838 40.800 0.051 0.000 0.959 359 D HN 0.231 nan 8.370 nan 0.000 0.452 360 Y N 1.927 122.224 120.300 -0.006 0.000 2.053 360 Y HA -0.243 4.304 4.550 -0.005 0.000 0.277 360 Y C 2.445 178.330 175.900 -0.025 0.000 1.159 360 Y CA 1.462 59.556 58.100 -0.011 0.000 1.125 360 Y CB -0.537 37.917 38.460 -0.011 0.000 0.969 360 Y HN -0.127 nan 8.280 nan 0.000 0.492 361 L N 0.277 121.555 121.223 0.092 0.000 2.013 361 L HA -0.309 4.028 4.340 -0.005 0.000 0.212 361 L C 2.542 179.336 176.870 -0.127 0.000 1.073 361 L CA 1.998 56.824 54.840 -0.023 0.000 0.753 361 L CB -0.666 41.403 42.059 0.016 0.000 0.890 361 L HN 0.176 nan 8.230 nan 0.000 0.432 362 K N -0.082 120.259 120.400 -0.097 0.000 2.063 362 K HA -0.191 4.126 4.320 -0.005 0.000 0.208 362 K C 2.380 178.920 176.600 -0.102 0.000 1.048 362 K CA 1.859 58.083 56.287 -0.106 0.000 0.928 362 K CB -0.287 32.173 32.500 -0.068 0.000 0.713 362 K HN 0.454 nan 8.250 nan 0.000 0.442 363 S N 0.810 116.436 115.700 -0.125 0.000 2.399 363 S HA -0.087 4.380 4.470 -0.005 0.000 0.231 363 S C 1.924 176.473 174.600 -0.085 0.000 1.022 363 S CA 0.620 58.760 58.200 -0.101 0.000 0.983 363 S CB -0.097 63.026 63.200 -0.128 0.000 0.803 363 S HN 0.150 nan 8.310 nan 0.000 0.480 364 R N 1.232 121.604 120.500 -0.213 0.000 2.090 364 R HA 0.181 4.518 4.340 -0.005 0.000 0.228 364 R C 2.432 178.776 176.300 0.074 0.000 1.110 364 R CA 1.010 57.032 56.100 -0.131 0.000 0.973 364 R CB -1.807 28.350 30.300 -0.237 0.000 0.869 364 R HN 0.452 nan 8.270 nan 0.000 0.440 365 V N 1.824 121.737 119.914 -0.002 0.000 2.252 365 V HA -0.244 3.873 4.120 -0.005 0.000 0.249 365 V C 2.463 178.603 176.094 0.075 0.000 1.056 365 V CA 1.799 64.080 62.300 -0.032 0.000 1.022 365 V CB -0.548 31.075 31.823 -0.332 0.000 0.641 365 V HN 0.189 nan 8.190 nan 0.000 0.445 366 L N -1.468 119.789 121.223 0.056 0.000 2.201 366 L HA -0.150 4.187 4.340 -0.005 0.000 0.212 366 L C 2.324 179.262 176.870 0.114 0.000 1.105 366 L CA 1.348 56.246 54.840 0.095 0.000 0.775 366 L CB -0.582 41.525 42.059 0.079 0.000 0.913 366 L HN 0.331 nan 8.230 nan 0.000 0.440 367 F N 0.818 120.766 119.950 -0.002 0.000 2.126 367 F HA -0.265 4.259 4.527 -0.005 0.000 0.299 367 F C 2.404 178.215 175.800 0.017 0.000 1.096 367 F CA 2.073 60.073 58.000 0.000 0.000 1.255 367 F CB -0.213 38.775 39.000 -0.020 0.000 0.997 367 F HN -0.065 nan 8.300 nan 0.000 0.479 368 T N -0.144 114.578 114.554 0.281 0.000 2.770 368 T HA -0.155 4.192 4.350 -0.005 0.000 0.258 368 T C 1.852 176.575 174.700 0.039 0.000 1.039 368 T CA 1.447 63.655 62.100 0.180 0.000 1.143 368 T CB -0.264 68.751 68.868 0.244 0.000 0.866 368 T HN 0.328 nan 8.240 nan 0.000 0.428 369 Q N 0.697 120.498 119.800 0.001 0.000 2.124 369 Q HA -0.086 4.251 4.340 -0.005 0.000 0.202 369 Q C 2.387 178.159 176.000 -0.379 0.000 0.977 369 Q CA 1.056 56.736 55.803 -0.205 0.000 0.850 369 Q CB -0.126 28.446 28.738 -0.277 0.000 0.901 369 Q HN 0.345 nan 8.270 nan 0.000 0.429 370 K N 1.156 121.436 120.400 -0.200 0.000 2.057 370 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 370 K C 1.953 178.514 176.600 -0.065 0.000 1.050 370 K CA 0.928 57.157 56.287 -0.096 0.000 0.935 370 K CB 0.120 32.634 32.500 0.023 0.000 0.715 370 K HN 0.103 nan 8.250 nan 0.000 0.439 371 R N -0.364 120.077 120.500 -0.099 0.000 2.148 371 R HA -0.030 4.307 4.340 -0.005 0.000 0.223 371 R C 2.182 178.457 176.300 -0.042 0.000 1.088 371 R CA 1.447 57.498 56.100 -0.081 0.000 0.985 371 R CB -0.143 30.084 30.300 -0.122 0.000 0.880 371 R HN 0.176 nan 8.270 nan 0.000 0.451 372 T N 0.608 115.135 114.554 -0.044 0.000 2.812 372 T HA -0.090 4.257 4.350 -0.005 0.000 0.264 372 T C 1.292 175.990 174.700 -0.003 0.000 1.042 372 T CA 0.963 63.054 62.100 -0.015 0.000 1.140 372 T CB -0.200 68.664 68.868 -0.006 0.000 0.870 372 T HN 0.111 nan 8.240 nan 0.000 0.445 373 F N 2.196 122.026 119.950 -0.200 0.000 2.128 373 F HA -0.054 4.470 4.527 -0.005 0.000 0.295 373 F C 1.982 177.751 175.800 -0.052 0.000 1.100 373 F CA 1.122 59.032 58.000 -0.151 0.000 1.260 373 F CB -0.226 38.603 39.000 -0.286 0.000 1.009 373 F HN 0.025 nan 8.300 nan 0.000 0.476 374 D N 0.307 120.763 120.400 0.093 0.000 2.123 374 D HA -0.208 4.429 4.640 -0.005 0.000 0.196 374 D C 2.493 178.762 176.300 -0.052 0.000 0.992 374 D CA 1.189 55.212 54.000 0.039 0.000 0.833 374 D CB -0.598 40.230 40.800 0.047 0.000 0.954 374 D HN 0.289 nan 8.370 nan 0.000 0.455 375 L N 0.208 121.399 121.223 -0.053 0.000 2.093 375 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 375 L C 2.294 179.110 176.870 -0.089 0.000 1.085 375 L CA 0.550 55.356 54.840 -0.057 0.000 0.755 375 L CB -0.137 41.904 42.059 -0.031 0.000 0.904 375 L HN 0.083 nan 8.230 nan 0.000 0.435 376 L N 0.036 121.180 121.223 -0.131 0.000 2.042 376 L HA -0.249 4.088 4.340 -0.005 0.000 0.210 376 L C 2.269 178.973 176.870 -0.278 0.000 1.076 376 L CA 1.840 56.573 54.840 -0.178 0.000 0.749 376 L CB -0.446 41.476 42.059 -0.229 0.000 0.893 376 L HN 0.158 nan 8.230 nan 0.000 0.432 377 L N -0.836 120.194 121.223 -0.321 0.000 2.141 377 L HA -0.138 4.199 4.340 -0.005 0.000 0.209 377 L C 2.641 179.407 176.870 -0.174 0.000 1.094 377 L CA 0.972 55.648 54.840 -0.273 0.000 0.763 377 L CB -0.934 40.991 42.059 -0.223 0.000 0.908 377 L HN 0.396 nan 8.230 nan 0.000 0.437 378 A N 0.197 122.938 122.820 -0.131 0.000 1.898 378 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 378 A C 2.562 180.083 177.584 -0.104 0.000 1.181 378 A CA 1.502 53.485 52.037 -0.089 0.000 0.620 378 A CB -0.633 18.329 19.000 -0.063 0.000 0.819 378 A HN 0.362 nan 8.150 nan 0.000 0.442 379 A N -0.577 122.172 122.820 -0.117 0.000 1.940 379 A HA -0.228 4.089 4.320 -0.005 0.000 0.219 379 A C 2.101 179.532 177.584 -0.254 0.000 1.176 379 A CA 1.749 53.725 52.037 -0.101 0.000 0.631 379 A CB -0.529 18.467 19.000 -0.007 0.000 0.814 379 A HN 0.673 nan 8.150 nan 0.000 0.446 380 Q N -0.902 118.621 119.800 -0.461 0.000 2.187 380 Q HA -0.092 4.245 4.340 -0.005 0.000 0.199 380 Q C 1.891 177.674 176.000 -0.361 0.000 0.957 380 Q CA 1.117 56.493 55.803 -0.710 0.000 0.857 380 Q CB -0.073 28.177 28.738 -0.814 0.000 0.929 380 Q HN 0.740 nan 8.270 nan 0.000 0.453 381 E N 0.114 120.195 120.200 -0.197 0.000 2.106 381 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 381 E C 2.014 178.530 176.600 -0.139 0.000 0.984 381 E CA 0.999 57.322 56.400 -0.128 0.000 0.806 381 E CB 0.099 29.794 29.700 -0.009 0.000 0.750 381 E HN 0.123 nan 8.360 nan 0.000 0.458 382 V N 0.165 120.021 119.914 -0.096 0.000 2.591 382 V HA -0.166 3.951 4.120 -0.005 0.000 0.249 382 V C 2.250 178.328 176.094 -0.028 0.000 1.053 382 V CA 1.825 64.092 62.300 -0.054 0.000 1.068 382 V CB 0.154 31.955 31.823 -0.037 0.000 0.689 382 V HN 0.169 nan 8.190 nan 0.000 0.462 383 S N -0.567 115.132 115.700 -0.001 0.000 2.368 383 S HA -0.166 4.301 4.470 -0.005 0.000 0.225 383 S C 1.917 176.596 174.600 0.131 0.000 1.030 383 S CA 2.030 60.302 58.200 0.120 0.000 0.999 383 S CB -0.225 63.193 63.200 0.362 0.000 0.844 383 S HN 0.490 nan 8.310 nan 0.000 0.459 384 V N 1.997 121.903 119.914 -0.013 0.000 2.295 384 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 384 V C 2.516 178.650 176.094 0.065 0.000 1.049 384 V CA 2.187 64.467 62.300 -0.033 0.000 1.024 384 V CB -0.673 30.764 31.823 -0.642 0.000 0.648 384 V HN 0.512 nan 8.190 nan 0.000 0.447 385 K N 0.223 120.604 120.400 -0.032 0.000 2.097 385 K HA -0.175 4.142 4.320 -0.005 0.000 0.206 385 K C 2.191 178.806 176.600 0.025 0.000 1.049 385 K CA 1.469 57.759 56.287 0.005 0.000 0.933 385 K CB -0.300 32.186 32.500 -0.023 0.000 0.717 385 K HN 0.431 nan 8.250 nan 0.000 0.442 386 A N 1.206 124.020 122.820 -0.010 0.000 1.858 386 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 386 A C 1.928 179.448 177.584 -0.107 0.000 1.190 386 A CA 1.555 53.546 52.037 -0.076 0.000 0.617 386 A CB -0.970 17.954 19.000 -0.126 0.000 0.827 386 A HN 0.416 nan 8.150 nan 0.000 0.443 387 H N -0.935 118.100 119.070 -0.059 0.000 2.387 387 H HA -0.150 4.403 4.556 -0.004 0.000 0.299 387 H C 2.174 177.436 175.328 -0.111 0.000 1.099 387 H CA 2.012 57.951 56.048 -0.182 0.000 1.315 387 H CB -0.113 29.471 29.762 -0.295 0.000 1.380 387 H HN 0.647 nan 8.280 nan 0.000 0.513 388 E N 0.910 121.255 120.200 0.241 0.000 2.072 388 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 388 E C 2.404 179.065 176.600 0.102 0.000 0.985 388 E CA 1.234 57.792 56.400 0.264 0.000 0.801 388 E CB -0.245 29.646 29.700 0.318 0.000 0.750 388 E HN 0.361 nan 8.360 nan 0.000 0.452 389 A N 0.083 122.931 122.820 0.045 0.000 1.883 389 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 389 A C 2.517 180.079 177.584 -0.037 0.000 1.186 389 A CA 1.898 53.934 52.037 -0.002 0.000 0.624 389 A CB -0.907 18.076 19.000 -0.029 0.000 0.822 389 A HN 0.210 nan 8.150 nan 0.000 0.444 390 V N -0.020 119.852 119.914 -0.071 0.000 2.427 390 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 390 V C 2.629 178.671 176.094 -0.087 0.000 1.051 390 V CA 2.142 64.380 62.300 -0.104 0.000 1.048 390 V CB -0.835 30.898 31.823 -0.150 0.000 0.666 390 V HN 0.662 nan 8.190 nan 0.000 0.456 391 R N -0.015 120.425 120.500 -0.100 0.000 2.080 391 R HA -0.173 4.164 4.340 -0.005 0.000 0.236 391 R C 2.318 178.626 176.300 0.014 0.000 1.137 391 R CA 1.875 57.909 56.100 -0.110 0.000 0.943 391 R CB -0.358 29.824 30.300 -0.198 0.000 0.846 391 R HN 0.434 nan 8.270 nan 0.000 0.431 392 L N 0.332 121.590 121.223 0.058 0.000 2.046 392 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 392 L C 2.779 179.732 176.870 0.137 0.000 1.077 392 L CA 1.443 56.351 54.840 0.115 0.000 0.747 392 L CB -0.521 41.603 42.059 0.108 0.000 0.896 392 L HN 0.336 nan 8.230 nan 0.000 0.432 393 A N -0.161 122.696 122.820 0.063 0.000 1.902 393 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 393 A C 2.170 179.880 177.584 0.211 0.000 1.181 393 A CA 2.046 54.128 52.037 0.075 0.000 0.623 393 A CB -0.898 18.067 19.000 -0.058 0.000 0.818 393 A HN 0.547 nan 8.150 nan 0.000 0.443 394 N N -0.359 118.415 118.700 0.123 0.000 2.205 394 N HA -0.169 4.568 4.740 -0.005 0.000 0.186 394 N C 1.139 176.762 175.510 0.188 0.000 1.015 394 N CA 1.515 54.655 53.050 0.150 0.000 0.862 394 N CB -0.063 38.451 38.487 0.046 0.000 0.986 394 N HN 0.659 nan 8.380 nan 0.000 0.429 395 E N -0.907 119.401 120.200 0.181 0.000 2.476 395 E HA -0.009 4.338 4.350 -0.005 0.000 0.196 395 E C -0.680 176.019 176.600 0.165 0.000 1.029 395 E CA -0.405 56.091 56.400 0.159 0.000 0.896 395 E CB 0.212 30.004 29.700 0.153 0.000 1.012 395 E HN 0.297 nan 8.360 nan 0.000 0.475 396 Y N 1.759 122.103 120.300 0.074 0.000 2.442 396 Y HA -0.058 4.489 4.550 -0.004 0.000 0.330 396 Y C 1.089 176.986 175.900 -0.005 0.000 1.129 396 Y CA 0.509 58.636 58.100 0.045 0.000 1.365 396 Y CB 0.678 39.182 38.460 0.074 0.000 1.233 396 Y HN -0.089 nan 8.280 nan 0.000 0.529 397 Q N 3.988 123.453 119.800 -0.557 0.000 2.317 397 Q HA 0.220 4.557 4.340 -0.005 0.000 0.220 397 Q C 0.877 176.574 176.000 -0.505 0.000 0.873 397 Q CA 0.530 56.092 55.803 -0.402 0.000 0.936 397 Q CB 0.730 29.322 28.738 -0.243 0.000 1.105 397 Q HN 0.931 nan 8.270 nan 0.000 0.520 398 G N 0.724 108.924 108.800 -1.000 0.000 2.516 398 G HA2 0.420 4.377 3.960 -0.005 0.000 0.276 398 G HA3 0.420 4.377 3.960 -0.005 0.000 0.276 398 G C -0.502 174.338 174.900 -0.099 0.000 1.390 398 G CA -0.023 44.769 45.100 -0.514 0.000 1.050 398 G HN 0.231 nan 8.290 nan 0.000 0.519 399 A N -0.386 122.489 122.820 0.091 0.000 2.454 399 A HA 0.501 4.818 4.320 -0.005 0.000 0.260 399 A C 0.342 178.037 177.584 0.186 0.000 1.106 399 A CA 0.113 52.213 52.037 0.105 0.000 0.780 399 A CB 0.042 19.087 19.000 0.076 0.000 1.044 399 A HN 0.530 nan 8.150 nan 0.000 0.498 400 K N 1.862 122.311 120.400 0.082 0.000 2.166 400 K HA 0.649 4.966 4.320 -0.005 0.000 0.245 400 K C 0.253 176.888 176.600 0.059 0.000 0.967 400 K CA -0.332 55.998 56.287 0.071 0.000 0.863 400 K CB 1.711 34.145 32.500 -0.110 0.000 1.107 400 K HN 0.790 nan 8.250 nan 0.000 0.436 401 A N 1.079 123.949 122.820 0.083 0.000 2.520 401 A HA 0.261 4.578 4.320 -0.005 0.000 0.235 401 A C 1.296 178.928 177.584 0.080 0.000 1.065 401 A CA 0.586 52.659 52.037 0.059 0.000 0.764 401 A CB -0.062 18.955 19.000 0.029 0.000 1.002 401 A HN 0.898 nan 8.150 nan 0.000 0.502 402 A N 2.152 125.001 122.820 0.049 0.000 1.948 402 A HA 0.046 4.363 4.320 -0.005 0.000 0.220 402 A C 1.892 179.513 177.584 0.062 0.000 1.177 402 A CA 2.014 54.079 52.037 0.046 0.000 0.636 402 A CB -0.901 18.115 19.000 0.028 0.000 0.815 402 A HN 1.617 nan 8.150 nan 0.000 0.449 403 G N -2.500 106.331 108.800 0.052 0.000 3.379 403 G HA2 0.167 4.124 3.960 -0.005 0.000 0.253 403 G HA3 0.167 4.124 3.960 -0.005 0.000 0.253 403 G C 0.841 175.772 174.900 0.051 0.000 1.262 403 G CA 0.387 45.510 45.100 0.037 0.000 0.959 403 G HN 0.563 nan 8.290 nan 0.000 0.524 404 Y N 1.122 121.404 120.300 -0.030 0.000 2.102 404 Y HA -0.279 4.267 4.550 -0.005 0.000 0.280 404 Y C 2.208 178.092 175.900 -0.027 0.000 1.178 404 Y CA 2.312 60.392 58.100 -0.032 0.000 1.146 404 Y CB 0.210 38.661 38.460 -0.015 0.000 0.968 404 Y HN 0.288 nan 8.280 nan 0.000 0.504 405 D N -0.050 120.409 120.400 0.098 0.000 2.117 405 D HA -0.186 4.451 4.640 -0.005 0.000 0.198 405 D C 1.721 177.972 176.300 -0.082 0.000 0.982 405 D CA 1.589 55.589 54.000 0.001 0.000 0.828 405 D CB -0.368 40.485 40.800 0.088 0.000 0.967 405 D HN 0.545 nan 8.370 nan 0.000 0.464 406 D N 0.709 121.075 120.400 -0.057 0.000 2.117 406 D HA -0.096 4.541 4.640 -0.005 0.000 0.197 406 D C 2.408 178.641 176.300 -0.111 0.000 0.987 406 D CA 0.495 54.450 54.000 -0.075 0.000 0.829 406 D CB -0.024 40.745 40.800 -0.052 0.000 0.961 406 D HN 0.236 nan 8.370 nan 0.000 0.460 407 L N 0.343 121.483 121.223 -0.138 0.000 2.093 407 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 407 L C 2.573 179.319 176.870 -0.206 0.000 1.085 407 L CA 0.563 55.306 54.840 -0.162 0.000 0.755 407 L CB -0.223 41.734 42.059 -0.170 0.000 0.904 407 L HN -0.001 nan 8.230 nan 0.000 0.435 408 M N -0.583 118.843 119.600 -0.290 0.000 2.175 408 M HA -0.157 4.320 4.480 -0.005 0.000 0.264 408 M C 2.372 178.598 176.300 -0.123 0.000 1.063 408 M CA 1.765 56.902 55.300 -0.271 0.000 1.119 408 M CB -0.770 31.593 32.600 -0.393 0.000 1.377 408 M HN 0.202 nan 8.290 nan 0.000 0.415 409 I N 0.000 120.518 120.570 -0.087 0.000 2.179 409 I HA -0.338 3.829 4.170 -0.005 0.000 0.242 409 I C 2.529 178.605 176.117 -0.068 0.000 1.088 409 I CA 1.323 62.608 61.300 -0.026 0.000 1.357 409 I CB -0.332 37.609 38.000 -0.099 0.000 1.051 409 I HN 0.395 nan 8.210 nan 0.000 0.409 410 Q N 0.287 120.022 119.800 -0.108 0.000 2.124 410 Q HA -0.200 4.137 4.340 -0.005 0.000 0.202 410 Q C 2.423 178.376 176.000 -0.079 0.000 0.977 410 Q CA 1.687 57.426 55.803 -0.106 0.000 0.850 410 Q CB -0.231 28.445 28.738 -0.103 0.000 0.901 410 Q HN 0.598 nan 8.270 nan 0.000 0.429 411 A N 1.348 124.116 122.820 -0.086 0.000 1.855 411 A HA -0.196 4.121 4.320 -0.005 0.000 0.215 411 A C 2.000 179.541 177.584 -0.071 0.000 1.191 411 A CA 1.280 53.263 52.037 -0.090 0.000 0.613 411 A CB -0.440 18.485 19.000 -0.125 0.000 0.829 411 A HN 0.215 nan 8.150 nan 0.000 0.442 412 R N -0.690 119.791 120.500 -0.031 0.000 2.103 412 R HA -0.200 4.137 4.340 -0.005 0.000 0.242 412 R C 2.216 178.584 176.300 0.112 0.000 1.142 412 R CA 1.635 57.741 56.100 0.011 0.000 0.960 412 R CB -0.351 29.985 30.300 0.061 0.000 0.858 412 R HN 0.633 nan 8.270 nan 0.000 0.439 413 E N 0.625 120.948 120.200 0.205 0.000 2.118 413 E HA -0.171 4.176 4.350 -0.005 0.000 0.195 413 E C 1.798 178.393 176.600 -0.009 0.000 0.992 413 E CA 1.416 57.899 56.400 0.139 0.000 0.804 413 E CB 0.038 29.707 29.700 -0.051 0.000 0.741 413 E HN 0.119 nan 8.360 nan 0.000 0.458 414 M N -0.479 119.085 119.600 -0.060 0.000 2.288 414 M HA -0.034 4.442 4.480 -0.005 0.000 0.266 414 M C 2.184 178.435 176.300 -0.082 0.000 1.072 414 M CA 0.652 55.898 55.300 -0.091 0.000 1.132 414 M CB -0.537 32.035 32.600 -0.048 0.000 1.386 414 M HN 0.082 nan 8.290 nan 0.000 0.432 415 V N 0.554 120.397 119.914 -0.119 0.000 2.295 415 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 415 V C 2.607 178.614 176.094 -0.146 0.000 1.049 415 V CA 2.016 64.190 62.300 -0.210 0.000 1.024 415 V CB -0.854 30.729 31.823 -0.399 0.000 0.648 415 V HN 0.478 nan 8.190 nan 0.000 0.447 416 R N 0.393 120.836 120.500 -0.095 0.000 2.081 416 R HA -0.203 4.134 4.340 -0.005 0.000 0.235 416 R C 2.371 178.706 176.300 0.059 0.000 1.131 416 R CA 2.079 58.163 56.100 -0.028 0.000 0.960 416 R CB -0.248 30.062 30.300 0.017 0.000 0.856 416 R HN 0.459 nan 8.270 nan 0.000 0.436 417 K N -0.551 119.811 120.400 -0.064 0.000 2.116 417 K HA -0.034 4.283 4.320 -0.005 0.000 0.203 417 K C 1.992 178.553 176.600 -0.065 0.000 1.052 417 K CA 1.233 57.328 56.287 -0.321 0.000 0.952 417 K CB -0.224 31.665 32.500 -1.018 0.000 0.729 417 K HN 0.350 nan 8.250 nan 0.000 0.446 418 G N 0.944 109.756 108.800 0.019 0.000 2.421 418 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.216 418 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.216 418 G C 1.382 176.381 174.900 0.165 0.000 1.171 418 G CA 0.892 46.118 45.100 0.209 0.000 0.775 418 G HN 0.411 nan 8.290 nan 0.000 0.543 419 Q N -0.717 119.093 119.800 0.016 0.000 2.050 419 Q HA -0.082 4.255 4.340 -0.005 0.000 0.202 419 Q C 2.167 177.844 176.000 -0.538 0.000 0.980 419 Q CA 1.336 56.901 55.803 -0.396 0.000 0.840 419 Q CB -0.368 28.323 28.738 -0.077 0.000 0.898 419 Q HN 0.472 nan 8.270 nan 0.000 0.424 420 F N -0.218 119.619 119.950 -0.188 0.000 2.091 420 F HA -0.271 4.253 4.527 -0.006 0.000 0.299 420 F C 1.432 177.238 175.800 0.009 0.000 1.103 420 F CA 1.400 59.367 58.000 -0.055 0.000 1.228 420 F CB -0.138 38.964 39.000 0.171 0.000 0.984 420 F HN 0.131 nan 8.300 nan 0.000 0.477 421 F N 0.870 120.733 119.950 -0.146 0.000 2.075 421 F HA -0.241 4.284 4.527 -0.004 0.000 0.297 421 F C 2.454 178.233 175.800 -0.034 0.000 1.113 421 F CA 1.895 59.831 58.000 -0.108 0.000 1.218 421 F CB -1.401 37.658 39.000 0.098 0.000 0.984 421 F HN 0.301 nan 8.300 nan 0.000 0.472 422 W N 0.264 121.691 121.300 0.212 0.000 2.381 422 W HA -0.178 4.479 4.660 -0.006 0.000 0.301 422 W C 1.589 178.174 176.519 0.109 0.000 1.205 422 W CA 1.070 58.493 57.345 0.130 0.000 1.285 422 W CB -1.200 28.320 29.460 0.100 0.000 1.133 422 W HN 0.050 nan 8.180 nan 0.000 0.521 423 D N 0.728 120.936 120.400 -0.320 0.000 2.149 423 D HA -0.263 4.374 4.640 -0.005 0.000 0.198 423 D C 1.927 178.195 176.300 -0.053 0.000 0.990 423 D CA 1.426 55.283 54.000 -0.237 0.000 0.839 423 D CB -0.898 39.569 40.800 -0.555 0.000 0.948 423 D HN 0.297 nan 8.370 nan 0.000 0.460 424 Y N -0.200 119.888 120.300 -0.353 0.000 2.315 424 Y HA -0.187 4.361 4.550 -0.004 0.000 0.288 424 Y C 1.936 177.785 175.900 -0.085 0.000 1.154 424 Y CA 1.170 59.066 58.100 -0.340 0.000 1.229 424 Y CB 0.224 38.336 38.460 -0.579 0.000 0.980 424 Y HN -0.103 nan 8.280 nan 0.000 0.540 425 V N -1.672 118.390 119.914 0.247 0.000 2.672 425 V HA -0.148 3.969 4.120 -0.005 0.000 0.242 425 V C 2.375 178.610 176.094 0.234 0.000 1.059 425 V CA 1.357 63.804 62.300 0.247 0.000 1.081 425 V CB -0.315 31.650 31.823 0.237 0.000 0.752 425 V HN 0.402 nan 8.190 nan 0.000 0.472 426 S N 0.988 116.876 115.700 0.314 0.000 2.370 426 S HA -0.224 4.243 4.470 -0.005 0.000 0.226 426 S C 2.072 176.889 174.600 0.362 0.000 1.033 426 S CA 1.960 60.380 58.200 0.366 0.000 1.011 426 S CB -0.338 63.199 63.200 0.561 0.000 0.852 426 S HN 0.594 nan 8.310 nan 0.000 0.457 427 A N 0.750 123.740 122.820 0.284 0.000 2.067 427 A HA 0.088 4.405 4.320 -0.005 0.000 0.219 427 A C 1.248 178.966 177.584 0.224 0.000 1.158 427 A CA 0.658 52.836 52.037 0.234 0.000 0.661 427 A CB -0.333 18.684 19.000 0.028 0.000 0.801 427 A HN 0.599 nan 8.150 nan 0.000 0.452 428 E N 0.324 120.625 120.200 0.169 0.000 2.331 428 E HA 0.117 4.463 4.350 -0.005 0.000 0.272 428 E C -0.272 176.449 176.600 0.201 0.000 1.036 428 E CA -0.354 56.147 56.400 0.169 0.000 0.864 428 E CB 0.380 30.142 29.700 0.105 0.000 1.035 428 E HN 0.373 nan 8.360 nan 0.000 0.408 429 N N 1.082 119.905 118.700 0.205 0.000 2.336 429 N HA -0.055 4.681 4.740 -0.005 0.000 0.189 429 N C 0.944 176.500 175.510 0.077 0.000 1.113 429 N CA 0.297 53.453 53.050 0.177 0.000 0.858 429 N CB 0.395 39.007 38.487 0.208 0.000 0.970 429 N HN 0.343 nan 8.380 nan 0.000 0.471 430 S N -0.547 115.128 115.700 -0.043 0.000 2.540 430 S HA 0.063 4.530 4.470 -0.005 0.000 0.218 430 S C 0.869 175.463 174.600 -0.010 0.000 0.977 430 S CA -0.232 57.864 58.200 -0.174 0.000 0.918 430 S CB -0.019 62.703 63.200 -0.796 0.000 0.806 430 S HN -0.032 nan 8.310 nan 0.000 0.496 431 V N 0.851 120.796 119.914 0.052 0.000 5.325 431 V HA -0.174 3.943 4.120 -0.005 0.000 0.291 431 V C 1.568 177.686 176.094 0.039 0.000 0.541 431 V CA 0.724 63.054 62.300 0.050 0.000 0.687 431 V CB -2.872 28.918 31.823 -0.055 0.000 0.491 431 V HN 1.255 nan 8.190 nan 0.000 1.145 432 G N -0.959 107.884 108.800 0.072 0.000 2.258 432 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.233 432 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.233 432 G C 0.357 175.319 174.900 0.104 0.000 1.006 432 G CA 0.509 45.660 45.100 0.085 0.000 0.620 432 G HN 1.198 nan 8.290 nan 0.000 0.511 433 F N 1.645 121.584 119.950 -0.018 0.000 2.102 433 F HA 0.040 4.564 4.527 -0.005 0.000 0.298 433 F C 2.472 178.353 175.800 0.135 0.000 1.105 433 F CA 2.592 60.607 58.000 0.026 0.000 1.239 433 F CB -0.507 38.484 39.000 -0.015 0.000 0.991 433 F HN 0.424 nan 8.300 nan 0.000 0.474 434 H N -1.394 117.691 119.070 0.026 0.000 2.357 434 H HA -0.203 4.350 4.556 -0.005 0.000 0.296 434 H C 0.445 175.715 175.328 -0.095 0.000 1.108 434 H CA 1.220 57.260 56.048 -0.014 0.000 1.273 434 H CB -0.120 29.734 29.762 0.154 0.000 1.367 434 H HN 0.083 nan 8.280 nan 0.000 0.498 435 N N -1.191 117.544 118.700 0.057 0.000 2.722 435 N HA 0.078 4.815 4.740 -0.005 0.000 0.242 435 N C -2.384 173.129 175.510 0.005 0.000 1.398 435 N CA -1.450 51.599 53.050 -0.002 0.000 0.755 435 N CB 0.815 39.318 38.487 0.026 0.000 1.268 435 N HN -0.076 nan 8.380 nan 0.000 0.522 436 P HA -0.103 nan 4.420 nan 0.000 0.214 436 P C 1.134 178.450 177.300 0.027 0.000 1.163 436 P CA 1.501 64.614 63.100 0.022 0.000 0.889 436 P CB 0.347 32.065 31.700 0.030 0.000 0.790 437 A N -0.226 122.599 122.820 0.008 0.000 1.933 437 A HA -0.233 4.084 4.320 -0.005 0.000 0.218 437 A C 2.301 179.893 177.584 0.013 0.000 1.175 437 A CA 1.810 53.853 52.037 0.010 0.000 0.628 437 A CB -1.213 17.784 19.000 -0.005 0.000 0.814 437 A HN 0.117 nan 8.150 nan 0.000 0.444 438 K N -0.428 119.978 120.400 0.011 0.000 2.097 438 K HA -0.047 4.270 4.320 -0.005 0.000 0.205 438 K C 2.173 178.794 176.600 0.034 0.000 1.050 438 K CA 1.036 57.331 56.287 0.014 0.000 0.938 438 K CB -0.272 32.235 32.500 0.012 0.000 0.718 438 K HN 0.391 nan 8.250 nan 0.000 0.442 439 A N 1.270 124.127 122.820 0.061 0.000 1.873 439 A HA -0.117 4.200 4.320 -0.005 0.000 0.215 439 A C 2.100 179.725 177.584 0.069 0.000 1.186 439 A CA 1.189 53.277 52.037 0.086 0.000 0.616 439 A CB -0.517 18.539 19.000 0.093 0.000 0.823 439 A HN 0.266 nan 8.150 nan 0.000 0.442 440 L N -0.836 120.416 121.223 0.049 0.000 2.044 440 L HA -0.149 4.188 4.340 -0.005 0.000 0.205 440 L C 2.398 179.287 176.870 0.031 0.000 1.075 440 L CA 1.608 56.469 54.840 0.036 0.000 0.747 440 L CB -0.635 41.441 42.059 0.028 0.000 0.903 440 L HN 0.426 nan 8.230 nan 0.000 0.435 441 D N -0.254 120.164 120.400 0.030 0.000 2.126 441 D HA -0.215 4.422 4.640 -0.005 0.000 0.190 441 D C 1.997 178.334 176.300 0.061 0.000 1.001 441 D CA 2.053 56.070 54.000 0.029 0.000 0.841 441 D CB 0.079 40.894 40.800 0.026 0.000 0.949 441 D HN 0.145 nan 8.370 nan 0.000 0.446 442 T N -0.080 114.526 114.554 0.086 0.000 2.720 442 T HA -0.115 4.232 4.350 -0.005 0.000 0.268 442 T C 2.043 176.875 174.700 0.221 0.000 1.037 442 T CA 0.991 63.198 62.100 0.179 0.000 1.144 442 T CB -0.303 68.572 68.868 0.010 0.000 0.864 442 T HN 0.163 nan 8.240 nan 0.000 0.444 443 L N 0.573 121.877 121.223 0.136 0.000 2.156 443 L HA 0.012 4.349 4.340 -0.005 0.000 0.208 443 L C 3.026 179.920 176.870 0.040 0.000 1.095 443 L CA 0.897 55.809 54.840 0.120 0.000 0.770 443 L CB -0.644 41.467 42.059 0.086 0.000 0.914 443 L HN 0.233 nan 8.230 nan 0.000 0.439 444 A N -0.178 122.641 122.820 -0.001 0.000 1.877 444 A HA -0.250 4.067 4.320 -0.005 0.000 0.216 444 A C 2.242 179.725 177.584 -0.169 0.000 1.186 444 A CA 1.578 53.575 52.037 -0.067 0.000 0.620 444 A CB -0.459 18.507 19.000 -0.057 0.000 0.822 444 A HN 0.468 nan 8.150 nan 0.000 0.443 445 Q N -0.690 118.987 119.800 -0.204 0.000 2.084 445 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 445 Q C 2.450 177.989 176.000 -0.767 0.000 0.978 445 Q CA 1.547 57.017 55.803 -0.556 0.000 0.844 445 Q CB -0.351 28.128 28.738 -0.432 0.000 0.898 445 Q HN 0.678 nan 8.270 nan 0.000 0.426 446 S N 0.847 116.414 115.700 -0.223 0.000 2.368 446 S HA -0.324 4.143 4.470 -0.005 0.000 0.226 446 S C 1.996 176.566 174.600 -0.052 0.000 1.044 446 S CA 1.891 60.106 58.200 0.025 0.000 1.062 446 S CB -0.175 63.197 63.200 0.288 0.000 0.931 446 S HN 0.374 nan 8.310 nan 0.000 0.440 447 Q N 0.009 119.762 119.800 -0.078 0.000 2.112 447 Q HA -0.213 4.124 4.340 -0.005 0.000 0.206 447 Q C 2.462 178.373 176.000 -0.149 0.000 0.987 447 Q CA 2.060 57.815 55.803 -0.080 0.000 0.858 447 Q CB -0.171 28.518 28.738 -0.081 0.000 0.905 447 Q HN 0.704 nan 8.270 nan 0.000 0.420 448 Q N -0.691 118.930 119.800 -0.298 0.000 2.030 448 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 448 Q C 1.857 177.702 176.000 -0.259 0.000 0.986 448 Q CA 1.907 57.506 55.803 -0.341 0.000 0.843 448 Q CB -0.210 28.208 28.738 -0.534 0.000 0.904 448 Q HN 0.429 nan 8.270 nan 0.000 0.420 449 F N 0.176 120.029 119.950 -0.161 0.000 2.102 449 F HA -0.223 4.301 4.527 -0.006 0.000 0.298 449 F C 2.655 178.381 175.800 -0.123 0.000 1.105 449 F CA 0.647 58.539 58.000 -0.179 0.000 1.239 449 F CB -0.220 38.615 39.000 -0.274 0.000 0.991 449 F HN -0.013 nan 8.300 nan 0.000 0.474 450 S N -0.444 115.307 115.700 0.084 0.000 2.382 450 S HA -0.268 4.199 4.470 -0.005 0.000 0.228 450 S C 1.862 176.456 174.600 -0.011 0.000 1.027 450 S CA 1.402 59.621 58.200 0.030 0.000 0.991 450 S CB -0.377 62.856 63.200 0.056 0.000 0.823 450 S HN 0.301 nan 8.310 nan 0.000 0.469 451 Q N 1.827 121.613 119.800 -0.024 0.000 2.079 451 Q HA 0.011 4.348 4.340 -0.005 0.000 0.200 451 Q C 1.967 177.951 176.000 -0.026 0.000 0.974 451 Q CA 1.593 57.377 55.803 -0.031 0.000 0.840 451 Q CB -0.283 28.429 28.738 -0.044 0.000 0.898 451 Q HN 0.447 nan 8.270 nan 0.000 0.430 452 K N -0.651 119.739 120.400 -0.018 0.000 2.074 452 K HA -0.197 4.120 4.320 -0.005 0.000 0.209 452 K C 1.871 178.456 176.600 -0.026 0.000 1.048 452 K CA 1.319 57.600 56.287 -0.011 0.000 0.926 452 K CB -0.339 32.172 32.500 0.018 0.000 0.713 452 K HN 0.288 nan 8.250 nan 0.000 0.444 453 A N 1.387 124.187 122.820 -0.033 0.000 1.883 453 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 453 A C 2.069 179.611 177.584 -0.069 0.000 1.186 453 A CA 1.859 53.857 52.037 -0.065 0.000 0.624 453 A CB -0.701 18.247 19.000 -0.088 0.000 0.822 453 A HN 0.365 nan 8.150 nan 0.000 0.444 454 I N -0.027 120.511 120.570 -0.052 0.000 2.208 454 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 454 I C 1.861 177.957 176.117 -0.034 0.000 1.097 454 I CA 1.613 62.888 61.300 -0.042 0.000 1.363 454 I CB -0.555 37.430 38.000 -0.025 0.000 1.051 454 I HN 0.261 nan 8.210 nan 0.000 0.413 455 D N 0.912 121.298 120.400 -0.023 0.000 2.103 455 D HA -0.088 4.549 4.640 -0.005 0.000 0.199 455 D C 2.383 178.662 176.300 -0.035 0.000 0.978 455 D CA 1.204 55.204 54.000 0.001 0.000 0.829 455 D CB -0.356 40.451 40.800 0.011 0.000 0.981 455 D HN 0.274 nan 8.370 nan 0.000 0.464 456 L N 0.802 121.989 121.223 -0.061 0.000 2.083 456 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 456 L C 2.498 179.280 176.870 -0.147 0.000 1.083 456 L CA 1.177 55.959 54.840 -0.096 0.000 0.752 456 L CB -0.380 41.624 42.059 -0.092 0.000 0.899 456 L HN -0.023 nan 8.230 nan 0.000 0.433 457 A N -0.499 122.237 122.820 -0.140 0.000 1.930 457 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 457 A C 2.337 179.799 177.584 -0.203 0.000 1.175 457 A CA 1.486 53.423 52.037 -0.168 0.000 0.627 457 A CB -0.364 18.558 19.000 -0.129 0.000 0.815 457 A HN 0.304 nan 8.150 nan 0.000 0.443 458 M N -1.116 118.373 119.600 -0.184 0.000 2.132 458 M HA -0.139 4.338 4.480 -0.005 0.000 0.263 458 M C 2.223 178.173 176.300 -0.585 0.000 1.065 458 M CA 1.766 56.909 55.300 -0.262 0.000 1.122 458 M CB -0.652 31.918 32.600 -0.051 0.000 1.365 458 M HN 0.659 nan 8.290 nan 0.000 0.411 459 E N 0.739 120.639 120.200 -0.500 0.000 2.058 459 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 459 E C 1.954 178.316 176.600 -0.396 0.000 0.997 459 E CA 1.473 57.530 56.400 -0.571 0.000 0.801 459 E CB 0.000 29.568 29.700 -0.221 0.000 0.746 459 E HN 0.441 nan 8.360 nan 0.000 0.450 460 A N 0.330 122.993 122.820 -0.261 0.000 1.958 460 A HA -0.226 4.091 4.320 -0.005 0.000 0.221 460 A C 2.248 179.813 177.584 -0.032 0.000 1.178 460 A CA 2.478 54.430 52.037 -0.142 0.000 0.642 460 A CB -0.896 17.947 19.000 -0.262 0.000 0.816 460 A HN 0.503 nan 8.150 nan 0.000 0.453 461 T N -4.338 110.065 114.554 -0.252 0.000 3.134 461 T HA 0.368 4.715 4.350 -0.005 0.000 0.260 461 T C 0.330 174.812 174.700 -0.362 0.000 1.027 461 T CA 0.466 62.318 62.100 -0.413 0.000 0.913 461 T CB -0.088 68.228 68.868 -0.920 0.000 1.046 461 T HN 0.551 nan 8.240 nan 0.000 0.553 462 Q N 0.444 120.038 119.800 -0.343 0.000 2.457 462 Q HA -0.264 4.073 4.340 -0.005 0.000 0.283 462 Q C -0.673 175.239 176.000 -0.146 0.000 1.234 462 Q CA 0.593 56.243 55.803 -0.253 0.000 0.877 462 Q CB -2.503 26.238 28.738 0.005 0.000 1.250 462 Q HN 0.860 nan 8.270 nan 0.000 0.481 463 Y N -5.195 115.053 120.300 -0.085 0.000 4.668 463 Y HA -0.320 4.227 4.550 -0.005 0.000 0.234 463 Y C 1.551 177.413 175.900 -0.063 0.000 1.056 463 Y CA 0.693 58.751 58.100 -0.070 0.000 2.025 463 Y CB -1.995 36.446 38.460 -0.032 0.000 1.613 463 Y HN 0.452 nan 8.280 nan 0.000 0.653 464 G N 0.899 109.647 108.800 -0.087 0.000 2.534 464 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.217 464 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.217 464 G C 1.337 176.267 174.900 0.050 0.000 1.128 464 G CA 0.912 46.033 45.100 0.035 0.000 0.784 464 G HN 0.779 nan 8.290 nan 0.000 0.542 465 I N -1.760 118.738 120.570 -0.120 0.000 3.684 465 I HA 0.329 4.496 4.170 -0.005 0.000 0.304 465 I C 2.193 178.332 176.117 0.036 0.000 1.278 465 I CA 0.415 61.708 61.300 -0.012 0.000 1.272 465 I CB -0.112 37.845 38.000 -0.072 0.000 1.029 465 I HN -0.038 nan 8.210 nan 0.000 0.458 466 G N 3.363 112.194 108.800 0.051 0.000 2.476 466 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.218 466 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.218 466 G C 1.672 176.605 174.900 0.055 0.000 1.164 466 G CA 1.344 46.481 45.100 0.063 0.000 0.768 466 G HN 0.687 nan 8.290 nan 0.000 0.560 467 K N 0.368 120.807 120.400 0.064 0.000 2.160 467 K HA -0.107 4.210 4.320 -0.005 0.000 0.206 467 K C 1.388 178.020 176.600 0.054 0.000 1.047 467 K CA 1.789 58.111 56.287 0.057 0.000 0.930 467 K CB -0.222 32.317 32.500 0.066 0.000 0.720 467 K HN 0.259 nan 8.250 nan 0.000 0.450 468 D N 0.704 121.142 120.400 0.065 0.000 2.349 468 D HA 0.021 4.658 4.640 -0.005 0.000 0.215 468 D C 1.208 177.541 176.300 0.054 0.000 1.016 468 D CA 0.537 54.575 54.000 0.064 0.000 0.870 468 D CB 0.263 41.114 40.800 0.085 0.000 0.917 468 D HN 0.261 nan 8.370 nan 0.000 0.524 469 L N 0.600 121.851 121.223 0.046 0.000 2.791 469 L HA 0.151 4.488 4.340 -0.005 0.000 0.239 469 L C 1.684 178.569 176.870 0.026 0.000 1.203 469 L CA -0.050 54.812 54.840 0.037 0.000 1.002 469 L CB 0.414 42.493 42.059 0.033 0.000 1.295 469 L HN -0.174 nan 8.230 nan 0.000 0.504 470 S N -0.358 115.357 115.700 0.024 0.000 2.404 470 S HA 0.092 4.559 4.470 -0.005 0.000 0.223 470 S C 1.496 176.102 174.600 0.011 0.000 1.040 470 S CA 0.602 58.813 58.200 0.017 0.000 0.957 470 S CB 0.130 63.340 63.200 0.018 0.000 0.826 470 S HN 0.570 nan 8.310 nan 0.000 0.491 471 G N 1.419 110.225 108.800 0.010 0.000 2.418 471 G HA2 0.078 4.035 3.960 -0.005 0.000 0.276 471 G HA3 0.078 4.035 3.960 -0.005 0.000 0.276 471 G C -0.351 174.551 174.900 0.004 0.000 1.442 471 G CA -0.244 44.859 45.100 0.005 0.000 1.066 471 G HN 0.343 nan 8.290 nan 0.000 0.553 472 D N -1.359 119.043 120.400 0.002 0.000 2.350 472 D HA 0.087 4.724 4.640 -0.005 0.000 0.249 472 D C 1.444 177.753 176.300 0.014 0.000 1.119 472 D CA -0.646 53.358 54.000 0.006 0.000 0.886 472 D CB 1.049 41.850 40.800 0.002 0.000 1.195 472 D HN 0.055 nan 8.370 nan 0.000 0.437 473 I N 3.669 124.254 120.570 0.026 0.000 2.248 473 I HA -0.244 3.923 4.170 -0.005 0.000 0.248 473 I C 1.801 177.969 176.117 0.084 0.000 1.107 473 I CA 1.658 62.980 61.300 0.037 0.000 1.373 473 I CB -0.107 37.905 38.000 0.020 0.000 1.055 473 I HN 0.470 nan 8.210 nan 0.000 0.418 474 K N -0.811 119.647 120.400 0.096 0.000 2.362 474 K HA -0.080 4.237 4.320 -0.005 0.000 0.200 474 K C 1.797 178.399 176.600 0.004 0.000 1.046 474 K CA 1.494 57.821 56.287 0.066 0.000 0.952 474 K CB -0.232 32.261 32.500 -0.012 0.000 0.753 474 K HN 0.405 nan 8.250 nan 0.000 0.466 475 T N 1.949 116.501 114.554 -0.003 0.000 2.866 475 T HA -0.004 4.343 4.350 -0.005 0.000 0.250 475 T C 1.913 176.589 174.700 -0.041 0.000 1.033 475 T CA 0.803 62.888 62.100 -0.025 0.000 1.145 475 T CB -0.013 68.844 68.868 -0.018 0.000 0.866 475 T HN 0.260 nan 8.240 nan 0.000 0.434 476 I N 0.384 120.938 120.570 -0.027 0.000 2.252 476 I HA 0.066 4.233 4.170 -0.005 0.000 0.245 476 I C 0.304 176.365 176.117 -0.093 0.000 1.102 476 I CA 1.305 62.583 61.300 -0.037 0.000 1.385 476 I CB -0.691 37.309 38.000 0.001 0.000 1.064 476 I HN -0.060 nan 8.210 nan 0.000 0.414 477 V N 4.257 124.109 119.914 -0.104 0.000 2.289 477 V HA 0.419 4.536 4.120 -0.005 0.000 0.272 477 V C -2.488 173.584 176.094 -0.037 0.000 1.026 477 V CA -1.433 60.732 62.300 -0.225 0.000 0.807 477 V CB 0.653 32.211 31.823 -0.442 0.000 1.044 477 V HN 0.125 nan 8.190 nan 0.000 0.443 478 P HA 0.232 nan 4.420 nan 0.000 0.268 478 P C -2.636 174.717 177.300 0.087 0.000 1.205 478 P CA -1.339 61.765 63.100 0.007 0.000 0.771 478 P CB -0.029 31.640 31.700 -0.052 0.000 0.858 479 P HA 0.085 nan 4.420 nan 0.000 0.265 479 P C -0.295 176.956 177.300 -0.082 0.000 1.193 479 P CA 0.476 63.446 63.100 -0.216 0.000 0.765 479 P CB 0.123 31.539 31.700 -0.473 0.000 0.823 480 I N 3.959 124.482 120.570 -0.077 0.000 2.308 480 I HA 0.022 4.189 4.170 -0.005 0.000 0.293 480 I C 1.551 177.717 176.117 0.083 0.000 1.078 480 I CA -0.068 61.211 61.300 -0.035 0.000 1.292 480 I CB 0.594 38.562 38.000 -0.054 0.000 1.423 480 I HN 0.359 nan 8.210 nan 0.000 0.493 481 L N 6.856 128.146 121.223 0.111 0.000 2.102 481 L HA 0.160 4.497 4.340 -0.005 0.000 0.202 481 L C 0.647 177.634 176.870 0.195 0.000 1.076 481 L CA 1.663 56.582 54.840 0.131 0.000 0.761 481 L CB -0.071 42.051 42.059 0.105 0.000 0.921 481 L HN 0.319 nan 8.230 nan 0.000 0.444 482 K N 0.784 121.348 120.400 0.273 0.000 2.274 482 K HA 0.521 4.838 4.320 -0.005 0.000 0.262 482 K C -1.098 175.758 176.600 0.427 0.000 0.961 482 K CA -0.312 56.158 56.287 0.307 0.000 0.833 482 K CB 1.784 34.467 32.500 0.305 0.000 1.102 482 K HN -0.007 nan 8.250 nan 0.000 0.436 483 M N 2.909 122.683 119.600 0.290 0.000 2.307 483 M HA 0.199 4.676 4.480 -0.005 0.000 0.279 483 M C -1.790 174.650 176.300 0.233 0.000 1.080 483 M CA -0.794 54.673 55.300 0.279 0.000 0.964 483 M CB 1.544 34.338 32.600 0.322 0.000 1.825 483 M HN 0.782 nan 8.290 nan 0.000 0.489 484 N N 1.485 120.273 118.700 0.147 0.000 3.039 484 N HA 0.561 5.298 4.740 -0.005 0.000 0.257 484 N C -0.116 175.315 175.510 -0.131 0.000 1.497 484 N CA -0.860 52.258 53.050 0.112 0.000 0.861 484 N CB 1.149 39.642 38.487 0.010 0.000 1.479 484 N HN 0.481 nan 8.380 nan 0.000 0.547 485 R N -0.921 119.299 120.500 -0.466 0.000 2.148 485 R HA -0.032 4.305 4.340 -0.005 0.000 0.227 485 R C 1.229 177.159 176.300 -0.616 0.000 1.103 485 R CA 1.086 56.783 56.100 -0.671 0.000 0.983 485 R CB -0.176 29.681 30.300 -0.737 0.000 0.874 485 R HN 0.524 nan 8.270 nan 0.000 0.451 486 K N 1.247 121.330 120.400 -0.528 0.000 2.062 486 K HA -0.034 4.283 4.320 -0.005 0.000 0.205 486 K C 1.759 178.159 176.600 -0.334 0.000 1.051 486 K CA 1.164 57.175 56.287 -0.461 0.000 0.941 486 K CB -0.153 32.213 32.500 -0.224 0.000 0.719 486 K HN 0.076 nan 8.250 nan 0.000 0.440 487 L N 0.453 121.463 121.223 -0.354 0.000 2.093 487 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 487 L C 2.572 179.264 176.870 -0.297 0.000 1.085 487 L CA 1.251 55.781 54.840 -0.516 0.000 0.755 487 L CB -0.356 41.125 42.059 -0.962 0.000 0.904 487 L HN 0.371 nan 8.230 nan 0.000 0.435 488 Q N -0.185 119.506 119.800 -0.181 0.000 2.508 488 Q HA -0.202 4.135 4.340 -0.005 0.000 0.214 488 Q C 1.914 177.870 176.000 -0.073 0.000 0.979 488 Q CA 0.855 56.620 55.803 -0.064 0.000 0.911 488 Q CB 0.176 28.909 28.738 -0.008 0.000 0.969 488 Q HN 0.592 nan 8.270 nan 0.000 0.504 489 Q N -0.259 119.463 119.800 -0.130 0.000 2.302 489 Q HA -0.038 4.299 4.340 -0.005 0.000 0.202 489 Q C 0.031 176.007 176.000 -0.041 0.000 0.936 489 Q CA 0.174 55.916 55.803 -0.100 0.000 0.886 489 Q CB 0.326 28.974 28.738 -0.150 0.000 0.986 489 Q HN 0.162 nan 8.270 nan 0.000 0.487 490 D N 1.085 121.470 120.400 -0.025 0.000 2.338 490 D HA 0.046 4.683 4.640 -0.005 0.000 0.255 490 D C -1.931 174.429 176.300 0.101 0.000 1.237 490 D CA -2.148 51.875 54.000 0.037 0.000 0.883 490 D CB 1.423 42.247 40.800 0.040 0.000 1.087 490 D HN -0.095 nan 8.370 nan 0.000 0.485 491 P HA -0.053 nan 4.420 nan 0.000 0.223 491 P C 0.845 178.206 177.300 0.101 0.000 1.151 491 P CA 0.629 63.776 63.100 0.078 0.000 0.787 491 P CB 0.482 32.213 31.700 0.051 0.000 0.788 492 E N -1.386 118.885 120.200 0.118 0.000 2.170 492 E HA -0.069 4.278 4.350 -0.005 0.000 0.191 492 E C 1.717 178.419 176.600 0.170 0.000 0.981 492 E CA 0.610 57.083 56.400 0.121 0.000 0.830 492 E CB -0.874 28.890 29.700 0.106 0.000 0.775 492 E HN 0.288 nan 8.360 nan 0.000 0.470 493 F N 1.399 121.390 119.950 0.068 0.000 2.134 493 F HA -0.118 4.406 4.527 -0.005 0.000 0.299 493 F C 1.918 177.821 175.800 0.172 0.000 1.097 493 F CA 1.113 59.175 58.000 0.102 0.000 1.264 493 F CB -0.001 39.026 39.000 0.044 0.000 1.001 493 F HN -0.105 nan 8.300 nan 0.000 0.479 494 M N 0.327 120.004 119.600 0.128 0.000 2.722 494 M HA -0.061 4.416 4.480 -0.005 0.000 0.238 494 M C 1.166 177.574 176.300 0.180 0.000 1.098 494 M CA 1.024 56.373 55.300 0.080 0.000 1.062 494 M CB -0.847 31.799 32.600 0.078 0.000 1.573 494 M HN 0.213 nan 8.290 nan 0.000 0.531 495 K N -0.346 120.125 120.400 0.117 0.000 2.358 495 K HA 0.077 4.394 4.320 -0.005 0.000 0.197 495 K C 1.606 178.240 176.600 0.056 0.000 1.025 495 K CA 0.628 56.969 56.287 0.090 0.000 1.104 495 K CB 0.404 32.941 32.500 0.061 0.000 0.855 495 K HN 0.353 nan 8.250 nan 0.000 0.531 496 T N -1.874 112.702 114.554 0.036 0.000 3.100 496 T HA 0.015 4.362 4.350 -0.005 0.000 0.253 496 T C 0.459 175.098 174.700 -0.103 0.000 1.118 496 T CA 0.230 62.307 62.100 -0.039 0.000 1.058 496 T CB -0.016 68.805 68.868 -0.078 0.000 0.953 496 T HN 0.039 nan 8.240 nan 0.000 0.515 497 H N 0.136 119.023 119.070 -0.305 0.000 2.894 497 H HA 0.385 4.938 4.556 -0.005 0.000 0.367 497 H C 0.255 175.427 175.328 -0.260 0.000 1.144 497 H CA -0.779 54.970 56.048 -0.499 0.000 1.180 497 H CB 2.344 31.408 29.762 -1.164 0.000 1.758 497 H HN -0.156 nan 8.280 nan 0.000 0.541 498 K N 2.487 122.750 120.400 -0.229 0.000 2.148 498 K HA -0.087 4.230 4.320 -0.005 0.000 0.204 498 K C 1.099 177.986 176.600 0.478 0.000 1.050 498 K CA 0.812 57.160 56.287 0.103 0.000 0.942 498 K CB 0.044 32.587 32.500 0.073 0.000 0.724 498 K HN 0.510 nan 8.250 nan 0.000 0.446 499 W N 0.166 121.695 121.300 0.380 0.000 2.800 499 W HA -0.009 4.648 4.660 -0.006 0.000 0.249 499 W C 1.519 178.333 176.519 0.492 0.000 1.294 499 W CA 0.004 57.636 57.345 0.477 0.000 1.402 499 W CB -0.533 29.130 29.460 0.339 0.000 1.126 499 W HN -0.025 nan 8.180 nan 0.000 0.652 500 F N 0.919 121.133 119.950 0.439 0.000 2.365 500 F HA -0.161 4.363 4.527 -0.005 0.000 0.300 500 F C 2.381 178.259 175.800 0.129 0.000 1.090 500 F CA 1.087 59.225 58.000 0.229 0.000 1.408 500 F CB -1.487 37.584 39.000 0.119 0.000 1.060 500 F HN 0.183 nan 8.300 nan 0.000 0.534 501 Q N -1.183 118.743 119.800 0.210 0.000 2.488 501 Q HA -0.167 4.170 4.340 -0.005 0.000 0.211 501 Q C 0.911 176.767 176.000 -0.241 0.000 0.967 501 Q CA 1.385 57.147 55.803 -0.069 0.000 0.926 501 Q CB -0.657 27.963 28.738 -0.197 0.000 0.992 501 Q HN 0.440 nan 8.270 nan 0.000 0.506 502 Y N 0.447 120.846 120.300 0.165 0.000 2.482 502 Y HA 0.299 4.846 4.550 -0.005 0.000 0.270 502 Y C 0.461 176.422 175.900 0.103 0.000 1.152 502 Y CA -0.389 57.773 58.100 0.102 0.000 1.292 502 Y CB 0.649 39.140 38.460 0.051 0.000 1.070 502 Y HN 0.021 nan 8.280 nan 0.000 0.528 503 L N 1.277 122.639 121.223 0.232 0.000 2.344 503 L HA 0.451 4.788 4.340 -0.005 0.000 0.272 503 L C -2.358 174.578 176.870 0.110 0.000 1.035 503 L CA -2.339 52.601 54.840 0.167 0.000 0.807 503 L CB 0.823 42.981 42.059 0.165 0.000 1.237 503 L HN -0.182 nan 8.230 nan 0.000 0.442 504 P HA 0.151 nan 4.420 nan 0.000 0.278 504 P C -0.781 176.549 177.300 0.050 0.000 1.238 504 P CA -0.421 62.717 63.100 0.063 0.000 0.794 504 P CB 0.837 32.573 31.700 0.060 0.000 0.955 505 V N 3.976 123.913 119.914 0.038 0.000 2.508 505 V HA 0.083 4.200 4.120 -0.005 0.000 0.281 505 V C 0.717 176.818 176.094 0.011 0.000 1.041 505 V CA -0.173 62.142 62.300 0.025 0.000 1.016 505 V CB -0.115 31.726 31.823 0.028 0.000 0.984 505 V HN 0.360 nan 8.190 nan 0.000 0.478 506 L N 7.001 128.218 121.223 -0.010 0.000 2.418 506 L HA 0.380 4.717 4.340 -0.005 0.000 0.265 506 L C -2.068 174.782 176.870 -0.035 0.000 1.143 506 L CA -1.752 53.072 54.840 -0.027 0.000 0.809 506 L CB 0.649 42.669 42.059 -0.066 0.000 1.124 506 L HN 0.418 nan 8.230 nan 0.000 0.456 507 P HA 0.013 nan 4.420 nan 0.000 0.266 507 P C -0.890 176.389 177.300 -0.035 0.000 1.195 507 P CA -0.245 62.843 63.100 -0.019 0.000 0.768 507 P CB 0.283 31.979 31.700 -0.007 0.000 0.838 508 K N 1.849 122.233 120.400 -0.025 0.000 2.447 508 K HA 0.405 4.722 4.320 -0.005 0.000 0.281 508 K C 0.045 176.638 176.600 -0.012 0.000 1.031 508 K CA 0.390 56.660 56.287 -0.028 0.000 1.019 508 K CB 0.045 32.536 32.500 -0.015 0.000 0.918 508 K HN 0.534 nan 8.250 nan 0.000 0.476 509 A N 3.617 126.434 122.820 -0.006 0.000 2.488 509 A HA 0.324 4.641 4.320 -0.005 0.000 0.298 509 A C -1.037 176.618 177.584 0.118 0.000 1.044 509 A CA -0.927 51.140 52.037 0.050 0.000 0.693 509 A CB 1.062 20.106 19.000 0.074 0.000 1.272 509 A HN 0.563 nan 8.150 nan 0.000 0.402 510 D N 1.376 121.832 120.400 0.093 0.000 2.304 510 D HA 0.212 4.849 4.640 -0.005 0.000 0.247 510 D C 0.246 176.601 176.300 0.091 0.000 1.089 510 D CA 0.280 54.335 54.000 0.091 0.000 0.910 510 D CB 1.060 41.871 40.800 0.019 0.000 1.199 510 D HN 0.647 nan 8.370 nan 0.000 0.426 511 Q N 1.011 120.819 119.800 0.012 0.000 2.330 511 Q HA 0.050 4.387 4.340 -0.005 0.000 0.279 511 Q C 0.410 176.288 176.000 -0.204 0.000 1.024 511 Q CA -0.115 55.524 55.803 -0.273 0.000 0.900 511 Q CB 0.894 29.425 28.738 -0.345 0.000 1.221 511 Q HN 0.255 nan 8.270 nan 0.000 0.396 512 V N 3.722 123.495 119.914 -0.235 0.000 2.581 512 V HA 0.049 4.166 4.120 -0.005 0.000 0.240 512 V C -0.184 175.658 176.094 -0.420 0.000 1.054 512 V CA 0.455 62.575 62.300 -0.300 0.000 1.076 512 V CB 0.005 31.665 31.823 -0.271 0.000 0.748 512 V HN 0.679 nan 8.190 nan 0.000 0.474 513 W N 0.055 121.242 121.300 -0.189 0.000 2.551 513 W HA 0.587 5.245 4.660 -0.005 0.000 0.330 513 W C -0.759 175.643 176.519 -0.194 0.000 1.063 513 W CA -0.383 56.865 57.345 -0.161 0.000 1.222 513 W CB 1.089 30.459 29.460 -0.150 0.000 1.349 513 W HN -0.076 nan 8.180 nan 0.000 0.536 514 D N 1.590 122.051 120.400 0.103 0.000 2.389 514 D HA 0.445 5.082 4.640 -0.005 0.000 0.256 514 D C 0.731 177.033 176.300 0.003 0.000 1.239 514 D CA 0.849 54.857 54.000 0.014 0.000 0.925 514 D CB 0.430 41.242 40.800 0.021 0.000 1.145 514 D HN 0.552 nan 8.370 nan 0.000 0.542 515 G N 3.274 111.928 108.800 -0.243 0.000 2.574 515 G HA2 -0.395 3.561 3.960 -0.005 0.000 0.301 515 G HA3 -0.395 3.561 3.960 -0.005 0.000 0.301 515 G C 0.830 175.735 174.900 0.009 0.000 1.166 515 G CA 0.486 45.393 45.100 -0.321 0.000 0.971 515 G HN 0.534 nan 8.290 nan 0.000 0.542 516 Q N 0.809 120.691 119.800 0.137 0.000 2.319 516 Q HA 0.168 4.505 4.340 -0.005 0.000 0.202 516 Q C 0.343 176.552 176.000 0.348 0.000 0.896 516 Q CA 0.338 56.284 55.803 0.239 0.000 0.942 516 Q CB 0.317 29.180 28.738 0.208 0.000 1.083 516 Q HN 0.555 nan 8.270 nan 0.000 0.510 517 K N 1.081 121.635 120.400 0.256 0.000 2.172 517 K HA 0.337 4.654 4.320 -0.005 0.000 0.276 517 K C -0.434 176.199 176.600 0.054 0.000 1.013 517 K CA -0.469 55.907 56.287 0.148 0.000 0.913 517 K CB 1.560 34.108 32.500 0.080 0.000 1.055 517 K HN -0.094 nan 8.250 nan 0.000 0.461 518 R N 3.103 123.507 120.500 -0.160 0.000 2.357 518 R HA 0.310 4.647 4.340 -0.005 0.000 0.296 518 R C -0.528 175.623 176.300 -0.248 0.000 1.052 518 R CA -0.292 55.542 56.100 -0.444 0.000 0.988 518 R CB 0.469 30.399 30.300 -0.617 0.000 1.025 518 R HN 0.541 nan 8.270 nan 0.000 0.469 519 L N 0.000 121.074 121.223 -0.249 0.000 2.949 519 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 519 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 519 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502