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 3pgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSSKLSVQD LDLKDKRVFI RVDFNVPLDG KKITSNQRIV AALPTIKYVL DATA SEQUENCE EHHPRYVVLA SHLGRPNGER NEKYSLAPVA KELQSLLGKD VTFLNDCVGP DATA SEQUENCE EVEAAVKASA PGSVILLENL RYHIEEEGSR KVDGQKVKAS KEDVQKFRHE DATA SEQUENCE LSSLADVYIN DAFGTAHRAH SSMVGFDLPQ RAAGFLLEKE LKYFGKALEN DATA SEQUENCE PTRPFLAILG GAKVADKIQL IDNLLDKVDS IIIGGGMAFT FKKVLENTEI DATA SEQUENCE GDSIFDKAVG PEIAKLMEKA KAKGVEVVLP VDFIIADAFS ASANTKTVTD DATA SEQUENCE KEGIPAGWQG LDNGPESRKL FAATVAKATV ILWNGPPGVF EFEKFAAGTK DATA SEQUENCE ALLDEVVKSS AAGNTVIIGG GDTATVAKKY GVTDKISHVS TGGGASLELL DATA SEQUENCE EGKELPGVAF LSEKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 2 L N 0.782 122.004 121.223 -0.002 0.000 5.557 2 L HA 0.153 4.409 4.340 -0.141 0.000 0.058 2 L C -0.731 176.147 176.870 0.014 0.000 1.993 2 L CA 1.174 56.018 54.840 0.007 0.000 0.987 2 L CB -1.464 40.600 42.059 0.009 0.000 2.565 2 L HN 0.709 nan 8.230 nan 0.000 0.901 3 S N 0.665 116.378 115.700 0.021 0.000 3.317 3 S HA -0.184 4.202 4.470 -0.141 0.000 0.358 3 S C 1.062 175.681 174.600 0.032 0.000 0.945 3 S CA 0.722 58.943 58.200 0.034 0.000 1.279 3 S CB -1.773 61.460 63.200 0.056 0.000 0.905 3 S HN 0.827 nan 8.310 nan 0.000 0.507 4 S N 1.403 117.115 115.700 0.021 0.000 2.500 4 S HA -0.020 4.365 4.470 -0.141 0.000 0.210 4 S C 0.857 175.468 174.600 0.018 0.000 1.101 4 S CA 0.504 58.713 58.200 0.014 0.000 1.272 4 S CB -0.015 63.190 63.200 0.008 0.000 1.071 4 S HN 0.636 nan 8.310 nan 0.000 0.397 5 K N 0.835 121.244 120.400 0.014 0.000 2.842 5 K HA 0.427 4.662 4.320 -0.141 0.000 0.176 5 K C -0.021 176.588 176.600 0.014 0.000 1.080 5 K CA -0.101 56.195 56.287 0.015 0.000 0.954 5 K CB 0.485 32.991 32.500 0.009 0.000 1.203 5 K HN 0.173 nan 8.250 nan 0.000 0.611 6 L N 0.509 121.743 121.223 0.018 0.000 1.841 6 L HA -0.110 4.146 4.340 -0.141 0.000 0.236 6 L C 0.691 177.563 176.870 0.003 0.000 1.083 6 L CA 1.181 56.026 54.840 0.009 0.000 0.910 6 L CB -0.135 41.930 42.059 0.011 0.000 0.915 6 L HN 0.478 nan 8.230 nan 0.000 0.454 7 S N -2.245 113.453 115.700 -0.003 0.000 2.556 7 S HA 0.690 5.076 4.470 -0.141 0.000 0.280 7 S C -1.119 173.475 174.600 -0.010 0.000 1.141 7 S CA -1.001 57.197 58.200 -0.004 0.000 0.883 7 S CB 1.832 65.023 63.200 -0.015 0.000 1.103 7 S HN 0.068 nan 8.310 nan 0.000 0.453 8 V N 2.853 122.778 119.914 0.017 0.000 3.023 8 V HA 0.473 4.508 4.120 -0.141 0.000 0.294 8 V C -0.177 175.974 176.094 0.095 0.000 1.324 8 V CA -0.461 61.863 62.300 0.040 0.000 0.979 8 V CB 1.801 33.698 31.823 0.124 0.000 1.093 8 V HN 1.260 nan 8.190 nan 0.000 0.434 9 Q N 0.627 120.504 119.800 0.129 0.000 2.397 9 Q HA -0.314 3.942 4.340 -0.141 0.000 0.253 9 Q C -0.063 175.977 176.000 0.067 0.000 1.026 9 Q CA 2.095 57.959 55.803 0.101 0.000 1.066 9 Q CB -1.502 27.313 28.738 0.129 0.000 1.553 9 Q HN 0.865 nan 8.270 nan 0.000 0.538 10 D N 0.244 120.685 120.400 0.067 0.000 2.394 10 D HA 0.241 4.796 4.640 -0.141 0.000 0.226 10 D C 0.817 177.164 176.300 0.078 0.000 0.990 10 D CA 0.010 54.047 54.000 0.062 0.000 0.902 10 D CB 0.189 41.011 40.800 0.037 0.000 1.038 10 D HN 0.279 nan 8.370 nan 0.000 0.499 11 L N 2.656 123.924 121.223 0.075 0.000 2.513 11 L HA -0.026 4.229 4.340 -0.141 0.000 0.272 11 L C 1.226 178.167 176.870 0.119 0.000 1.187 11 L CA -0.229 54.658 54.840 0.078 0.000 0.895 11 L CB 0.714 42.806 42.059 0.053 0.000 1.147 11 L HN 0.014 nan 8.230 nan 0.000 0.483 12 D N 3.138 123.608 120.400 0.116 0.000 2.305 12 D HA 0.002 4.558 4.640 -0.141 0.000 0.206 12 D C 1.231 177.647 176.300 0.193 0.000 0.974 12 D CA 0.034 54.132 54.000 0.163 0.000 0.871 12 D CB 0.242 41.117 40.800 0.125 0.000 0.947 12 D HN 0.438 nan 8.370 nan 0.000 0.516 13 L N -0.890 120.413 121.223 0.133 0.000 6.706 13 L HA -0.367 3.888 4.340 -0.141 0.000 0.053 13 L C -0.412 176.539 176.870 0.135 0.000 1.950 13 L CA 1.576 56.499 54.840 0.138 0.000 1.620 13 L CB -1.177 40.978 42.059 0.159 0.000 2.781 13 L HN 0.246 nan 8.230 nan 0.000 1.068 14 K N 0.550 121.032 120.400 0.136 0.000 5.381 14 K HA -0.124 4.111 4.320 -0.141 0.000 0.853 14 K C -0.129 176.517 176.600 0.076 0.000 1.661 14 K CA 0.959 57.294 56.287 0.080 0.000 1.556 14 K CB -1.384 31.151 32.500 0.058 0.000 2.466 14 K HN 0.873 nan 8.250 nan 0.000 0.269 15 D N 0.658 121.105 120.400 0.079 0.000 2.737 15 D HA -0.194 4.362 4.640 -0.141 0.000 0.233 15 D C -0.382 175.963 176.300 0.074 0.000 1.155 15 D CA 1.720 55.756 54.000 0.061 0.000 0.667 15 D CB -0.034 40.786 40.800 0.034 0.000 1.060 15 D HN 0.493 nan 8.370 nan 0.000 0.427 16 K N -0.371 120.096 120.400 0.111 0.000 2.245 16 K HA 0.626 4.862 4.320 -0.141 0.000 0.234 16 K C 0.220 176.968 176.600 0.246 0.000 1.021 16 K CA -0.888 55.488 56.287 0.147 0.000 0.898 16 K CB 1.223 33.801 32.500 0.131 0.000 1.163 16 K HN -0.093 nan 8.250 nan 0.000 0.459 17 R N 1.019 121.736 120.500 0.362 0.000 2.360 17 R HA 0.267 4.522 4.340 -0.141 0.000 0.318 17 R C -0.928 175.524 176.300 0.253 0.000 0.950 17 R CA -0.573 56.017 56.100 0.817 0.000 0.837 17 R CB 1.341 32.434 30.300 1.322 0.000 1.165 17 R HN 0.351 nan 8.270 nan 0.000 0.458 18 V N 0.551 120.566 119.914 0.168 0.000 2.409 18 V HA 0.580 4.616 4.120 -0.141 0.000 0.291 18 V C -0.814 175.302 176.094 0.037 0.000 1.020 18 V CA -0.897 61.452 62.300 0.082 0.000 0.848 18 V CB 1.303 33.184 31.823 0.097 0.000 0.990 18 V HN 0.593 nan 8.190 nan 0.000 0.430 19 F N 6.891 126.817 119.950 -0.041 0.000 2.449 19 F HA 0.777 5.219 4.527 -0.142 0.000 0.342 19 F C -0.117 175.675 175.800 -0.012 0.000 1.127 19 F CA -1.073 56.950 58.000 0.039 0.000 0.975 19 F CB 1.526 40.750 39.000 0.373 0.000 1.146 19 F HN 0.716 nan 8.300 nan 0.000 0.444 20 I N 4.081 124.433 120.570 -0.363 0.000 2.382 20 I HA 0.560 4.645 4.170 -0.141 0.000 0.286 20 I C -0.707 175.264 176.117 -0.244 0.000 1.002 20 I CA -1.098 60.075 61.300 -0.211 0.000 1.135 20 I CB 1.669 39.586 38.000 -0.138 0.000 1.288 20 I HN 0.608 nan 8.210 nan 0.000 0.448 21 R N 7.365 127.829 120.500 -0.060 0.000 2.593 21 R HA 0.462 4.718 4.340 -0.141 0.000 0.282 21 R C -0.578 175.747 176.300 0.041 0.000 1.300 21 R CA -0.447 55.669 56.100 0.027 0.000 1.221 21 R CB -0.004 30.363 30.300 0.112 0.000 1.157 21 R HN 0.709 nan 8.270 nan 0.000 0.555 22 V N -0.841 119.117 119.914 0.074 0.000 3.613 22 V HA 0.495 4.530 4.120 -0.141 0.000 0.283 22 V C -0.058 176.084 176.094 0.081 0.000 1.052 22 V CA -0.723 61.622 62.300 0.074 0.000 0.937 22 V CB 0.898 32.801 31.823 0.133 0.000 1.241 22 V HN 0.505 nan 8.190 nan 0.000 0.429 23 D N 0.575 120.962 120.400 -0.021 0.000 2.499 23 D HA 0.395 4.950 4.640 -0.141 0.000 0.225 23 D C -1.324 174.889 176.300 -0.145 0.000 1.124 23 D CA 0.142 54.116 54.000 -0.043 0.000 0.938 23 D CB -0.102 40.647 40.800 -0.084 0.000 1.014 23 D HN 0.478 nan 8.370 nan 0.000 0.517 24 F N 2.833 122.833 119.950 0.083 0.000 2.371 24 F HA 0.313 4.755 4.527 -0.141 0.000 0.343 24 F C 0.017 175.894 175.800 0.128 0.000 1.150 24 F CA -0.743 57.309 58.000 0.088 0.000 1.220 24 F CB 0.342 39.388 39.000 0.076 0.000 1.475 24 F HN 0.013 nan 8.300 nan 0.000 0.521 25 N N 2.416 121.255 118.700 0.231 0.000 2.397 25 N HA 0.711 5.367 4.740 -0.141 0.000 0.291 25 N C -1.351 174.239 175.510 0.133 0.000 1.065 25 N CA -0.564 52.608 53.050 0.205 0.000 0.884 25 N CB 2.878 41.499 38.487 0.225 0.000 1.551 25 N HN 0.133 nan 8.380 nan 0.000 0.487 26 V N -1.835 118.158 119.914 0.132 0.000 3.181 26 V HA 0.627 4.663 4.120 -0.141 0.000 0.307 26 V C -2.582 173.559 176.094 0.078 0.000 1.310 26 V CA -1.734 60.620 62.300 0.090 0.000 1.067 26 V CB 0.816 32.693 31.823 0.090 0.000 1.081 26 V HN 0.364 nan 8.190 nan 0.000 0.453 27 P HA 0.291 nan 4.420 nan 0.000 0.281 27 P C -0.367 176.949 177.300 0.026 0.000 1.274 27 P CA 0.111 63.226 63.100 0.026 0.000 0.794 27 P CB 0.036 31.744 31.700 0.014 0.000 1.201 28 L N -3.536 117.679 121.223 -0.012 0.000 3.358 28 L HA 0.465 4.721 4.340 -0.141 0.000 0.301 28 L C -0.230 176.616 176.870 -0.039 0.000 1.276 28 L CA -0.601 54.215 54.840 -0.039 0.000 1.028 28 L CB -1.280 40.682 42.059 -0.160 0.000 1.421 28 L HN -0.074 nan 8.230 nan 0.000 0.604 29 D N 1.278 121.668 120.400 -0.017 0.000 2.362 29 D HA 0.395 4.950 4.640 -0.141 0.000 0.242 29 D C 1.520 177.819 176.300 -0.002 0.000 1.132 29 D CA 0.959 54.950 54.000 -0.015 0.000 0.907 29 D CB 1.331 42.126 40.800 -0.009 0.000 1.195 29 D HN 0.184 nan 8.370 nan 0.000 0.429 30 G N 2.496 111.294 108.800 -0.003 0.000 3.697 30 G HA2 -0.421 3.454 3.960 -0.141 0.000 0.307 30 G HA3 -0.421 3.454 3.960 -0.141 0.000 0.307 30 G C 0.888 175.795 174.900 0.011 0.000 1.169 30 G CA 2.484 47.587 45.100 0.004 0.000 1.169 30 G HN 0.677 nan 8.290 nan 0.000 1.307 31 K N -2.110 118.295 120.400 0.009 0.000 2.711 31 K HA 0.236 4.472 4.320 -0.141 0.000 0.197 31 K C 0.388 176.996 176.600 0.013 0.000 1.535 31 K CA -0.448 55.844 56.287 0.009 0.000 1.170 31 K CB 0.254 32.751 32.500 -0.004 0.000 1.596 31 K HN 0.065 nan 8.250 nan 0.000 0.584 32 K N 3.779 124.185 120.400 0.010 0.000 2.196 32 K HA -0.049 4.187 4.320 -0.141 0.000 0.254 32 K C 0.460 177.069 176.600 0.015 0.000 1.303 32 K CA 0.569 56.863 56.287 0.011 0.000 1.306 32 K CB -0.597 31.906 32.500 0.006 0.000 0.803 32 K HN 0.472 nan 8.250 nan 0.000 0.469 33 I N 0.542 121.126 120.570 0.022 0.000 2.460 33 I HA 0.015 4.100 4.170 -0.141 0.000 0.297 33 I C 0.080 176.210 176.117 0.021 0.000 1.139 33 I CA -0.143 61.176 61.300 0.031 0.000 1.340 33 I CB -0.222 37.805 38.000 0.045 0.000 1.444 33 I HN 0.044 nan 8.210 nan 0.000 0.557 34 T N 5.874 120.439 114.554 0.017 0.000 2.961 34 T HA 0.236 4.502 4.350 -0.141 0.000 0.270 34 T C -0.013 174.693 174.700 0.010 0.000 0.926 34 T CA 0.205 62.311 62.100 0.010 0.000 1.112 34 T CB -0.623 68.249 68.868 0.006 0.000 0.926 34 T HN 0.899 nan 8.240 nan 0.000 0.612 35 S N 2.756 118.459 115.700 0.006 0.000 2.659 35 S HA -0.088 4.298 4.470 -0.141 0.000 0.851 35 S C 0.178 174.775 174.600 -0.006 0.000 0.776 35 S CA -1.029 57.169 58.200 -0.002 0.000 1.591 35 S CB -0.697 62.503 63.200 -0.000 0.000 1.147 35 S HN 0.804 nan 8.310 nan 0.000 0.223 36 N N 0.982 119.672 118.700 -0.017 0.000 2.187 36 N HA 0.057 4.712 4.740 -0.141 0.000 0.212 36 N C 1.411 176.889 175.510 -0.053 0.000 1.152 36 N CA -0.128 52.904 53.050 -0.029 0.000 0.872 36 N CB 0.182 38.658 38.487 -0.019 0.000 1.025 36 N HN 0.605 nan 8.380 nan 0.000 0.514 37 Q N 2.486 122.257 119.800 -0.049 0.000 2.030 37 Q HA -0.044 4.211 4.340 -0.141 0.000 0.204 37 Q C 1.819 177.768 176.000 -0.085 0.000 0.986 37 Q CA 1.811 57.578 55.803 -0.060 0.000 0.843 37 Q CB -0.107 28.601 28.738 -0.051 0.000 0.904 37 Q HN 0.294 nan 8.270 nan 0.000 0.420 38 R N -0.260 120.185 120.500 -0.091 0.000 2.073 38 R HA -0.066 4.189 4.340 -0.141 0.000 0.234 38 R C 2.366 178.535 176.300 -0.219 0.000 1.134 38 R CA 1.437 57.460 56.100 -0.128 0.000 0.952 38 R CB -0.602 29.637 30.300 -0.100 0.000 0.850 38 R HN 0.327 nan 8.270 nan 0.000 0.433 39 I N 0.870 121.286 120.570 -0.257 0.000 2.208 39 I HA -0.246 3.839 4.170 -0.141 0.000 0.245 39 I C 1.944 177.938 176.117 -0.206 0.000 1.097 39 I CA 1.499 62.588 61.300 -0.351 0.000 1.363 39 I CB -0.325 37.538 38.000 -0.229 0.000 1.051 39 I HN 0.019 nan 8.210 nan 0.000 0.413 40 V N 1.677 121.516 119.914 -0.125 0.000 2.282 40 V HA -0.343 3.692 4.120 -0.141 0.000 0.249 40 V C 2.865 178.920 176.094 -0.065 0.000 1.057 40 V CA 2.019 64.274 62.300 -0.074 0.000 1.032 40 V CB -1.295 30.491 31.823 -0.062 0.000 0.645 40 V HN 0.563 nan 8.190 nan 0.000 0.447 41 A N -0.103 122.667 122.820 -0.084 0.000 1.908 41 A HA -0.191 4.044 4.320 -0.141 0.000 0.218 41 A C 2.467 180.026 177.584 -0.042 0.000 1.181 41 A CA 2.315 54.316 52.037 -0.059 0.000 0.627 41 A CB -0.923 18.029 19.000 -0.079 0.000 0.818 41 A HN 0.644 nan 8.150 nan 0.000 0.445 42 A N -0.246 122.519 122.820 -0.091 0.000 1.927 42 A HA -0.160 4.076 4.320 -0.141 0.000 0.220 42 A C 2.074 179.657 177.584 -0.003 0.000 1.185 42 A CA 1.693 53.686 52.037 -0.074 0.000 0.639 42 A CB -0.622 18.288 19.000 -0.150 0.000 0.820 42 A HN 0.442 nan 8.150 nan 0.000 0.451 43 L N -0.245 120.982 121.223 0.006 0.000 2.010 43 L HA -0.194 4.062 4.340 -0.141 0.000 0.219 43 L C -0.183 176.748 176.870 0.101 0.000 1.077 43 L CA 3.001 57.871 54.840 0.050 0.000 0.773 43 L CB -2.307 39.773 42.059 0.034 0.000 0.892 43 L HN 0.284 nan 8.230 nan 0.000 0.436 44 P HA -0.154 nan 4.420 nan 0.000 0.213 44 P C 1.787 179.291 177.300 0.340 0.000 1.170 44 P CA 2.363 65.630 63.100 0.279 0.000 0.898 44 P CB -0.318 31.635 31.700 0.421 0.000 0.787 45 T N -1.530 113.088 114.554 0.107 0.000 2.737 45 T HA -0.134 4.132 4.350 -0.141 0.000 0.265 45 T C 1.898 176.646 174.700 0.080 0.000 1.038 45 T CA 0.825 62.887 62.100 -0.064 0.000 1.144 45 T CB -0.976 67.731 68.868 -0.267 0.000 0.866 45 T HN -0.196 nan 8.240 nan 0.000 0.434 46 I N 1.161 121.769 120.570 0.063 0.000 2.127 46 I HA -0.130 3.955 4.170 -0.141 0.000 0.241 46 I C 2.430 178.609 176.117 0.102 0.000 1.075 46 I CA 1.866 63.211 61.300 0.076 0.000 1.334 46 I CB -0.743 37.305 38.000 0.080 0.000 1.040 46 I HN 0.378 nan 8.210 nan 0.000 0.405 47 K N -0.555 119.921 120.400 0.126 0.000 2.026 47 K HA -0.246 3.989 4.320 -0.141 0.000 0.208 47 K C 2.214 178.910 176.600 0.160 0.000 1.048 47 K CA 1.877 58.243 56.287 0.131 0.000 0.929 47 K CB -0.567 32.010 32.500 0.129 0.000 0.713 47 K HN 0.395 nan 8.250 nan 0.000 0.439 48 Y N 1.458 121.804 120.300 0.076 0.000 2.097 48 Y HA -0.313 4.152 4.550 -0.141 0.000 0.282 48 Y C 2.039 177.960 175.900 0.036 0.000 1.152 48 Y CA 1.511 59.652 58.100 0.068 0.000 1.136 48 Y CB -0.279 38.237 38.460 0.094 0.000 0.975 48 Y HN -0.230 nan 8.280 nan 0.000 0.498 49 V N 0.775 120.647 119.914 -0.070 0.000 2.358 49 V HA -0.309 3.727 4.120 -0.141 0.000 0.246 49 V C 2.418 178.508 176.094 -0.007 0.000 1.047 49 V CA 1.794 64.017 62.300 -0.127 0.000 1.035 49 V CB -0.916 30.898 31.823 -0.015 0.000 0.658 49 V HN 0.600 nan 8.190 nan 0.000 0.452 50 L N -0.139 121.111 121.223 0.045 0.000 2.051 50 L HA -0.275 3.981 4.340 -0.141 0.000 0.214 50 L C 2.309 179.233 176.870 0.089 0.000 1.076 50 L CA 2.279 57.164 54.840 0.075 0.000 0.758 50 L CB -0.164 41.946 42.059 0.084 0.000 0.890 50 L HN 0.373 nan 8.230 nan 0.000 0.433 51 E N -2.634 117.608 120.200 0.070 0.000 2.290 51 E HA -0.119 4.147 4.350 -0.141 0.000 0.197 51 E C 1.816 178.395 176.600 -0.035 0.000 0.948 51 E CA 0.381 56.832 56.400 0.085 0.000 0.895 51 E CB 0.045 29.776 29.700 0.051 0.000 0.865 51 E HN 0.433 nan 8.360 nan 0.000 0.486 52 H N 0.798 119.705 119.070 -0.271 0.000 2.355 52 H HA -0.254 4.217 4.556 -0.141 0.000 0.282 52 H C -0.089 175.039 175.328 -0.333 0.000 1.131 52 H CA 2.472 58.276 56.048 -0.406 0.000 1.158 52 H CB -0.094 29.407 29.762 -0.435 0.000 1.351 52 H HN 0.364 nan 8.280 nan 0.000 0.469 53 H N -4.867 114.214 119.070 0.018 0.000 3.225 53 H HA -0.095 4.376 4.556 -0.141 0.000 0.246 53 H C -2.140 173.199 175.328 0.019 0.000 1.264 53 H CA -0.146 55.899 56.048 -0.005 0.000 1.228 53 H CB -0.986 28.745 29.762 -0.052 0.000 1.213 53 H HN 0.391 nan 8.280 nan 0.000 0.361 54 P HA -0.127 nan 4.420 nan 0.000 0.208 54 P C 1.311 178.671 177.300 0.099 0.000 1.200 54 P CA 1.560 64.742 63.100 0.138 0.000 0.924 54 P CB 0.352 32.151 31.700 0.165 0.000 0.774 55 R N -5.373 115.184 120.500 0.095 0.000 1.609 55 R HA -0.020 4.236 4.340 -0.141 0.000 0.141 55 R C 0.607 176.918 176.300 0.018 0.000 0.699 55 R CA 0.121 56.230 56.100 0.015 0.000 2.942 55 R CB -0.781 29.481 30.300 -0.063 0.000 1.009 55 R HN 0.154 nan 8.270 nan 0.000 0.525 56 Y N 0.792 121.132 120.300 0.068 0.000 2.803 56 Y HA 0.458 4.924 4.550 -0.140 0.000 0.427 56 Y C 0.724 176.670 175.900 0.077 0.000 1.339 56 Y CA 0.499 58.648 58.100 0.082 0.000 1.702 56 Y CB 0.887 39.415 38.460 0.112 0.000 1.659 56 Y HN -0.209 nan 8.280 nan 0.000 0.721 57 V N 0.833 120.974 119.914 0.379 0.000 3.074 57 V HA -0.085 3.951 4.120 -0.141 0.000 0.383 57 V C -1.835 174.326 176.094 0.112 0.000 0.722 57 V CA -0.732 61.670 62.300 0.169 0.000 1.875 57 V CB -1.229 30.674 31.823 0.133 0.000 2.349 57 V HN 0.360 nan 8.190 nan 0.000 0.474 58 V N 5.728 125.655 119.914 0.022 0.000 2.350 58 V HA 0.612 4.648 4.120 -0.141 0.000 0.285 58 V C -0.083 175.708 176.094 -0.505 0.000 1.014 58 V CA -0.547 61.690 62.300 -0.106 0.000 0.831 58 V CB 1.746 33.658 31.823 0.148 0.000 1.000 58 V HN 0.576 nan 8.190 nan 0.000 0.433 59 L N 4.422 125.443 121.223 -0.338 0.000 2.294 59 L HA 0.848 5.103 4.340 -0.141 0.000 0.283 59 L C 0.597 177.279 176.870 -0.313 0.000 1.015 59 L CA -0.425 54.228 54.840 -0.311 0.000 0.831 59 L CB 1.286 43.309 42.059 -0.060 0.000 1.217 59 L HN 0.620 nan 8.230 nan 0.000 0.420 60 A N 2.452 125.062 122.820 -0.351 0.000 2.346 60 A HA 0.664 4.899 4.320 -0.141 0.000 0.252 60 A C 0.678 178.278 177.584 0.027 0.000 1.089 60 A CA -0.018 51.970 52.037 -0.081 0.000 0.797 60 A CB 0.476 19.535 19.000 0.099 0.000 1.047 60 A HN 0.815 nan 8.150 nan 0.000 0.494 61 S N -0.390 115.366 115.700 0.093 0.000 2.566 61 S HA 0.648 5.034 4.470 -0.141 0.000 0.277 61 S C -0.219 174.567 174.600 0.309 0.000 1.150 61 S CA 0.187 58.469 58.200 0.137 0.000 1.032 61 S CB 0.586 63.832 63.200 0.077 0.000 1.157 61 S HN 1.495 nan 8.310 nan 0.000 0.507 62 H N 0.137 119.293 119.070 0.142 0.000 6.331 62 H HA 0.168 4.640 4.556 -0.140 0.000 0.894 62 H C -2.122 173.291 175.328 0.141 0.000 1.982 62 H CA -0.186 55.942 56.048 0.133 0.000 1.394 62 H CB -1.050 28.801 29.762 0.148 0.000 4.721 62 H HN 1.008 nan 8.280 nan 0.000 0.695 63 L N 1.624 122.822 121.223 -0.043 0.000 3.138 63 L HA 0.708 4.963 4.340 -0.141 0.000 0.248 63 L C -0.232 176.690 176.870 0.087 0.000 0.954 63 L CA 0.405 55.277 54.840 0.053 0.000 1.147 63 L CB 0.818 42.983 42.059 0.175 0.000 1.648 63 L HN 1.038 nan 8.230 nan 0.000 0.567 64 G N 3.158 111.995 108.800 0.063 0.000 2.361 64 G HA2 0.468 4.343 3.960 -0.141 0.000 0.331 64 G HA3 0.468 4.343 3.960 -0.141 0.000 0.331 64 G C -1.241 173.702 174.900 0.072 0.000 1.324 64 G CA -0.399 44.825 45.100 0.207 0.000 0.984 64 G HN 1.347 nan 8.290 nan 0.000 0.586 65 R N -0.438 120.139 120.500 0.129 0.000 2.653 65 R HA 0.481 4.737 4.340 -0.141 0.000 0.269 65 R C -2.678 173.671 176.300 0.082 0.000 1.603 65 R CA -1.489 54.645 56.100 0.056 0.000 1.671 65 R CB 1.196 31.519 30.300 0.039 0.000 1.300 65 R HN 0.343 nan 8.270 nan 0.000 0.668 66 P HA -0.078 nan 4.420 nan 0.000 0.254 66 P C -0.457 176.861 177.300 0.029 0.000 1.467 66 P CA 0.474 63.619 63.100 0.075 0.000 1.281 66 P CB 0.196 31.898 31.700 0.002 0.000 1.754 67 N N 2.228 120.950 118.700 0.037 0.000 2.094 67 N HA -0.019 4.636 4.740 -0.141 0.000 0.182 67 N C 0.696 176.202 175.510 -0.005 0.000 1.083 67 N CA 0.270 53.324 53.050 0.005 0.000 0.931 67 N CB -0.141 38.352 38.487 0.009 0.000 1.056 67 N HN 0.275 nan 8.380 nan 0.000 0.454 68 G N -0.375 108.425 108.800 -0.000 0.000 2.350 68 G HA2 0.335 4.210 3.960 -0.141 0.000 0.306 68 G HA3 0.335 4.210 3.960 -0.141 0.000 0.306 68 G C -0.152 174.751 174.900 0.005 0.000 1.094 68 G CA -0.071 45.025 45.100 -0.006 0.000 0.953 68 G HN 0.676 nan 8.290 nan 0.000 0.420 69 E N 1.350 121.551 120.200 0.000 0.000 1.215 69 E HA -0.109 4.156 4.350 -0.141 0.000 0.209 69 E C 0.943 177.546 176.600 0.006 0.000 0.995 69 E CA 0.148 56.553 56.400 0.008 0.000 1.030 69 E CB -0.114 29.599 29.700 0.022 0.000 4.809 69 E HN 0.723 nan 8.360 nan 0.000 0.618 70 R N -1.268 119.235 120.500 0.005 0.000 4.811 70 R HA 0.079 4.335 4.340 -0.141 0.000 0.237 70 R C -0.119 176.181 176.300 -0.000 0.000 0.883 70 R CA -0.059 56.041 56.100 0.000 0.000 0.604 70 R CB -1.165 29.139 30.300 0.005 0.000 2.066 70 R HN -0.089 nan 8.270 nan 0.000 0.366 71 N N 2.694 121.392 118.700 -0.002 0.000 2.398 71 N HA -0.023 4.633 4.740 -0.141 0.000 0.188 71 N C -0.501 174.996 175.510 -0.022 0.000 1.122 71 N CA 0.781 53.820 53.050 -0.017 0.000 0.866 71 N CB 0.114 38.593 38.487 -0.013 0.000 0.970 71 N HN 0.391 nan 8.380 nan 0.000 0.462 72 E N 1.363 121.570 120.200 0.012 0.000 1.429 72 E HA -0.255 4.011 4.350 -0.141 0.000 0.370 72 E C -0.079 176.533 176.600 0.021 0.000 0.536 72 E CA 0.824 57.253 56.400 0.047 0.000 1.382 72 E CB 0.422 30.189 29.700 0.112 0.000 0.328 72 E HN 0.131 nan 8.360 nan 0.000 0.376 73 K N 2.106 122.542 120.400 0.060 0.000 2.430 73 K HA -0.207 4.028 4.320 -0.141 0.000 0.245 73 K C 0.616 177.252 176.600 0.060 0.000 0.792 73 K CA 1.122 57.446 56.287 0.061 0.000 0.929 73 K CB -0.431 32.122 32.500 0.089 0.000 0.816 73 K HN 0.947 nan 8.250 nan 0.000 0.874 74 Y N -0.261 120.057 120.300 0.031 0.000 3.389 74 Y HA -0.261 4.203 4.550 -0.143 0.000 0.213 74 Y C 0.199 176.110 175.900 0.019 0.000 1.272 74 Y CA 0.689 58.798 58.100 0.016 0.000 1.444 74 Y CB -2.177 36.291 38.460 0.012 0.000 1.445 74 Y HN 0.338 nan 8.280 nan 0.000 0.583 75 S N 0.430 116.114 115.700 -0.025 0.000 2.074 75 S HA 0.484 4.869 4.470 -0.141 0.000 0.169 75 S C 1.245 175.794 174.600 -0.085 0.000 1.394 75 S CA 0.842 59.004 58.200 -0.065 0.000 1.971 75 S CB -0.126 63.130 63.200 0.093 0.000 0.449 75 S HN 1.126 nan 8.310 nan 0.000 0.364 76 L N -1.717 119.371 121.223 -0.226 0.000 3.443 76 L HA 0.676 4.931 4.340 -0.141 0.000 0.339 76 L C 0.864 177.440 176.870 -0.491 0.000 1.326 76 L CA -0.261 54.424 54.840 -0.258 0.000 0.920 76 L CB -0.033 41.913 42.059 -0.189 0.000 1.364 76 L HN 0.425 nan 8.230 nan 0.000 0.612 77 A N 1.337 123.801 122.820 -0.595 0.000 1.883 77 A HA 0.053 4.288 4.320 -0.141 0.000 0.217 77 A C -0.019 177.405 177.584 -0.266 0.000 1.186 77 A CA 2.097 53.789 52.037 -0.575 0.000 0.624 77 A CB -1.631 17.153 19.000 -0.359 0.000 0.822 77 A HN 0.537 nan 8.150 nan 0.000 0.444 78 P HA -0.140 nan 4.420 nan 0.000 0.215 78 P C 1.801 179.079 177.300 -0.037 0.000 1.153 78 P CA 1.492 64.553 63.100 -0.064 0.000 0.853 78 P CB -0.399 31.284 31.700 -0.027 0.000 0.788 79 V N 0.454 120.348 119.914 -0.034 0.000 2.282 79 V HA -0.303 3.733 4.120 -0.141 0.000 0.249 79 V C 2.341 178.455 176.094 0.033 0.000 1.057 79 V CA 2.642 64.972 62.300 0.050 0.000 1.032 79 V CB -1.492 30.376 31.823 0.074 0.000 0.645 79 V HN 0.125 nan 8.190 nan 0.000 0.447 80 A N -0.610 122.171 122.820 -0.065 0.000 1.917 80 A HA -0.327 3.909 4.320 -0.141 0.000 0.219 80 A C 2.363 179.950 177.584 0.005 0.000 1.182 80 A CA 2.439 54.450 52.037 -0.043 0.000 0.633 80 A CB -0.759 18.187 19.000 -0.090 0.000 0.819 80 A HN 0.635 nan 8.150 nan 0.000 0.448 81 K N -0.780 119.615 120.400 -0.009 0.000 2.032 81 K HA -0.252 3.984 4.320 -0.141 0.000 0.209 81 K C 2.121 178.741 176.600 0.033 0.000 1.048 81 K CA 1.892 58.185 56.287 0.009 0.000 0.927 81 K CB -0.149 32.350 32.500 -0.002 0.000 0.712 81 K HN 0.460 nan 8.250 nan 0.000 0.441 82 E N 0.761 120.990 120.200 0.048 0.000 2.058 82 E HA -0.194 4.071 4.350 -0.141 0.000 0.194 82 E C 1.856 178.504 176.600 0.081 0.000 0.997 82 E CA 1.009 57.449 56.400 0.066 0.000 0.801 82 E CB -0.295 29.461 29.700 0.094 0.000 0.746 82 E HN 0.148 nan 8.360 nan 0.000 0.450 83 L N 1.086 122.375 121.223 0.109 0.000 1.994 83 L HA -0.182 4.074 4.340 -0.141 0.000 0.208 83 L C 2.472 179.390 176.870 0.080 0.000 1.071 83 L CA 2.293 57.205 54.840 0.120 0.000 0.745 83 L CB -1.286 40.852 42.059 0.132 0.000 0.892 83 L HN 0.381 nan 8.230 nan 0.000 0.431 84 Q N -1.551 118.285 119.800 0.061 0.000 2.061 84 Q HA -0.231 4.025 4.340 -0.141 0.000 0.204 84 Q C 2.317 178.344 176.000 0.045 0.000 0.984 84 Q CA 2.343 58.175 55.803 0.050 0.000 0.846 84 Q CB -0.190 28.572 28.738 0.039 0.000 0.902 84 Q HN 0.485 nan 8.270 nan 0.000 0.421 85 S N -0.166 115.559 115.700 0.042 0.000 2.353 85 S HA -0.151 4.234 4.470 -0.141 0.000 0.222 85 S C 1.857 176.480 174.600 0.038 0.000 1.035 85 S CA 1.341 59.563 58.200 0.036 0.000 1.025 85 S CB -0.247 62.972 63.200 0.032 0.000 0.902 85 S HN 0.356 nan 8.310 nan 0.000 0.440 86 L N 1.346 122.596 121.223 0.044 0.000 1.976 86 L HA -0.074 4.182 4.340 -0.141 0.000 0.209 86 L C 2.266 179.164 176.870 0.048 0.000 1.071 86 L CA 1.572 56.438 54.840 0.044 0.000 0.746 86 L CB -0.780 41.309 42.059 0.049 0.000 0.890 86 L HN 0.353 nan 8.230 nan 0.000 0.432 87 L N -1.307 119.950 121.223 0.057 0.000 2.005 87 L HA 0.067 4.322 4.340 -0.141 0.000 0.207 87 L C 1.744 178.645 176.870 0.052 0.000 1.072 87 L CA 0.895 55.771 54.840 0.060 0.000 0.744 87 L CB -1.419 40.681 42.059 0.068 0.000 0.895 87 L HN 0.442 nan 8.230 nan 0.000 0.433 88 G N 0.350 109.179 108.800 0.047 0.000 2.225 88 G HA2 -0.351 3.524 3.960 -0.141 0.000 0.267 88 G HA3 -0.351 3.524 3.960 -0.141 0.000 0.267 88 G C 0.826 175.751 174.900 0.042 0.000 1.024 88 G CA 0.990 46.114 45.100 0.041 0.000 0.784 88 G HN 0.470 nan 8.290 nan 0.000 0.507 89 K N -0.623 119.806 120.400 0.048 0.000 2.435 89 K HA 0.273 4.508 4.320 -0.141 0.000 0.199 89 K C 0.108 176.736 176.600 0.046 0.000 1.153 89 K CA 0.374 56.690 56.287 0.048 0.000 0.974 89 K CB 0.635 33.170 32.500 0.058 0.000 0.997 89 K HN 0.210 nan 8.250 nan 0.000 0.547 90 D N -0.039 120.390 120.400 0.048 0.000 8.508 90 D HA -0.099 4.456 4.640 -0.141 0.000 0.254 90 D C -1.724 174.609 176.300 0.056 0.000 2.363 90 D CA 0.229 54.257 54.000 0.048 0.000 2.273 90 D CB -0.150 40.676 40.800 0.042 0.000 0.857 90 D HN -0.076 nan 8.370 nan 0.000 0.553 91 V N 3.377 123.326 119.914 0.058 0.000 2.487 91 V HA 0.663 4.698 4.120 -0.141 0.000 0.298 91 V C 0.512 176.654 176.094 0.080 0.000 1.028 91 V CA -0.434 61.904 62.300 0.064 0.000 0.860 91 V CB 2.175 34.032 31.823 0.056 0.000 0.991 91 V HN 0.545 nan 8.190 nan 0.000 0.427 92 T N 5.873 120.481 114.554 0.090 0.000 2.779 92 T HA 0.559 4.824 4.350 -0.141 0.000 0.280 92 T C -0.720 174.072 174.700 0.153 0.000 0.987 92 T CA -0.163 62.008 62.100 0.117 0.000 0.966 92 T CB 0.735 69.648 68.868 0.076 0.000 0.933 92 T HN 0.556 nan 8.240 nan 0.000 0.442 93 F N 6.022 125.967 119.950 -0.008 0.000 2.375 93 F HA 0.657 5.098 4.527 -0.142 0.000 0.361 93 F C -0.698 175.102 175.800 0.000 0.000 1.117 93 F CA -1.142 56.846 58.000 -0.019 0.000 1.037 93 F CB 0.096 39.071 39.000 -0.041 0.000 1.192 93 F HN 0.411 nan 8.300 nan 0.000 0.452 94 L N 2.477 123.492 121.223 -0.346 0.000 2.650 94 L HA 0.543 4.798 4.340 -0.141 0.000 0.207 94 L C -0.021 176.650 176.870 -0.331 0.000 1.508 94 L CA -0.892 53.729 54.840 -0.364 0.000 2.903 94 L CB -0.494 41.486 42.059 -0.130 0.000 2.706 94 L HN 0.573 nan 8.230 nan 0.000 0.946 95 N N 0.562 119.184 118.700 -0.130 0.000 2.370 95 N HA 0.109 4.764 4.740 -0.141 0.000 0.303 95 N C -0.454 175.080 175.510 0.040 0.000 1.103 95 N CA -0.141 52.876 53.050 -0.055 0.000 0.848 95 N CB 1.967 40.436 38.487 -0.030 0.000 1.235 95 N HN 0.614 nan 8.380 nan 0.000 0.496 96 D N 0.664 121.111 120.400 0.078 0.000 2.317 96 D HA -0.022 4.533 4.640 -0.141 0.000 0.211 96 D C 0.835 177.252 176.300 0.195 0.000 0.966 96 D CA 0.460 54.561 54.000 0.168 0.000 0.876 96 D CB 0.142 41.045 40.800 0.172 0.000 0.927 96 D HN 0.354 nan 8.370 nan 0.000 0.519 97 C N -0.370 119.010 119.300 0.133 0.000 3.287 97 C HA 0.407 4.782 4.460 -0.141 0.000 0.103 97 C C 1.573 176.571 174.990 0.014 0.000 2.605 97 C CA 0.401 59.476 59.018 0.095 0.000 0.974 97 C CB 0.212 28.069 27.740 0.196 0.000 1.748 97 C HN 0.238 nan 8.230 nan 0.000 0.600 98 V N -0.034 119.893 119.914 0.020 0.000 6.654 98 V HA 0.946 4.981 4.120 -0.141 0.000 0.271 98 V C 0.202 176.292 176.094 -0.006 0.000 1.660 98 V CA 0.279 62.576 62.300 -0.004 0.000 0.586 98 V CB -0.179 31.637 31.823 -0.011 0.000 1.532 98 V HN 2.010 nan 8.190 nan 0.000 0.371 99 G N -0.023 108.770 108.800 -0.010 0.000 3.225 99 G HA2 0.005 3.881 3.960 -0.141 0.000 0.686 99 G HA3 0.005 3.881 3.960 -0.141 0.000 0.686 99 G C -1.900 172.990 174.900 -0.017 0.000 1.105 99 G CA -0.087 45.003 45.100 -0.017 0.000 0.831 99 G HN 0.711 nan 8.290 nan 0.000 0.578 100 P HA -0.109 nan 4.420 nan 0.000 0.216 100 P C 1.487 178.777 177.300 -0.016 0.000 1.150 100 P CA 1.637 64.728 63.100 -0.016 0.000 0.843 100 P CB 0.264 31.955 31.700 -0.015 0.000 0.787 101 E N -0.575 119.613 120.200 -0.019 0.000 2.097 101 E HA -0.145 4.120 4.350 -0.141 0.000 0.196 101 E C 2.042 178.631 176.600 -0.018 0.000 1.000 101 E CA 0.998 57.386 56.400 -0.021 0.000 0.804 101 E CB -0.883 28.799 29.700 -0.031 0.000 0.740 101 E HN -0.065 nan 8.360 nan 0.000 0.454 102 V N 0.913 120.816 119.914 -0.018 0.000 2.255 102 V HA -0.273 3.762 4.120 -0.141 0.000 0.247 102 V C 2.363 178.463 176.094 0.009 0.000 1.051 102 V CA 1.952 64.247 62.300 -0.007 0.000 1.018 102 V CB -0.394 31.425 31.823 -0.006 0.000 0.641 102 V HN 0.311 nan 8.190 nan 0.000 0.445 103 E N -0.182 120.020 120.200 0.003 0.000 2.085 103 E HA -0.221 4.044 4.350 -0.141 0.000 0.194 103 E C 2.299 178.903 176.600 0.008 0.000 0.994 103 E CA 1.591 57.997 56.400 0.010 0.000 0.801 103 E CB -0.373 29.327 29.700 -0.000 0.000 0.743 103 E HN 0.561 nan 8.360 nan 0.000 0.453 104 A N 1.256 124.075 122.820 -0.002 0.000 1.865 104 A HA -0.168 4.068 4.320 -0.141 0.000 0.217 104 A C 2.450 180.031 177.584 -0.005 0.000 1.191 104 A CA 2.512 54.545 52.037 -0.007 0.000 0.623 104 A CB -0.802 18.192 19.000 -0.010 0.000 0.826 104 A HN 0.322 nan 8.150 nan 0.000 0.444 105 A N -0.554 122.266 122.820 0.001 0.000 1.865 105 A HA -0.042 4.194 4.320 -0.141 0.000 0.217 105 A C 2.255 179.849 177.584 0.016 0.000 1.191 105 A CA 2.015 54.056 52.037 0.006 0.000 0.623 105 A CB -1.155 17.849 19.000 0.007 0.000 0.826 105 A HN 0.480 nan 8.150 nan 0.000 0.444 106 V N 0.071 120.009 119.914 0.040 0.000 2.287 106 V HA -0.316 3.719 4.120 -0.141 0.000 0.248 106 V C 2.537 178.605 176.094 -0.044 0.000 1.053 106 V CA 2.595 64.929 62.300 0.058 0.000 1.027 106 V CB -0.766 31.156 31.823 0.165 0.000 0.646 106 V HN 0.647 nan 8.190 nan 0.000 0.447 107 K N -0.038 120.327 120.400 -0.058 0.000 2.002 107 K HA -0.148 4.088 4.320 -0.141 0.000 0.209 107 K C 2.134 178.693 176.600 -0.068 0.000 1.048 107 K CA 1.452 57.684 56.287 -0.093 0.000 0.930 107 K CB -0.577 31.886 32.500 -0.062 0.000 0.714 107 K HN 0.432 nan 8.250 nan 0.000 0.438 108 A N 0.623 123.420 122.820 -0.038 0.000 1.953 108 A HA -0.163 4.072 4.320 -0.141 0.000 0.212 108 A C 0.994 178.561 177.584 -0.029 0.000 1.250 108 A CA 2.006 54.026 52.037 -0.028 0.000 0.726 108 A CB -1.142 17.849 19.000 -0.015 0.000 0.837 108 A HN 0.350 nan 8.150 nan 0.000 0.481 109 S N 0.533 116.222 115.700 -0.018 0.000 2.457 109 S HA 0.452 4.837 4.470 -0.141 0.000 0.294 109 S C 1.028 175.616 174.600 -0.020 0.000 1.201 109 S CA -0.043 58.150 58.200 -0.012 0.000 1.112 109 S CB 0.305 63.508 63.200 0.005 0.000 1.018 109 S HN 0.889 nan 8.310 nan 0.000 0.511 110 A N 7.563 130.366 122.820 -0.028 0.000 3.199 110 A HA -0.018 4.217 4.320 -0.141 0.000 0.654 110 A C -1.894 175.679 177.584 -0.020 0.000 0.601 110 A CA 0.120 52.135 52.037 -0.038 0.000 2.349 110 A CB -1.754 17.224 19.000 -0.037 0.000 1.233 110 A HN 0.526 nan 8.150 nan 0.000 0.726 111 P HA 0.421 nan 4.420 nan 0.000 0.264 111 P C 0.001 177.327 177.300 0.044 0.000 1.193 111 P CA 1.143 64.260 63.100 0.028 0.000 0.763 111 P CB 0.476 32.192 31.700 0.027 0.000 0.810 112 G N 0.840 109.682 108.800 0.071 0.000 2.506 112 G HA2 0.490 4.365 3.960 -0.141 0.000 0.292 112 G HA3 0.490 4.365 3.960 -0.141 0.000 0.292 112 G C -1.584 173.375 174.900 0.097 0.000 1.425 112 G CA -0.546 44.599 45.100 0.076 0.000 0.788 112 G HN 0.529 nan 8.290 nan 0.000 0.490 113 S N -0.725 115.026 115.700 0.085 0.000 2.596 113 S HA 0.670 5.056 4.470 -0.141 0.000 0.318 113 S C -0.559 174.080 174.600 0.065 0.000 1.097 113 S CA -0.567 57.679 58.200 0.077 0.000 1.080 113 S CB 1.133 64.376 63.200 0.072 0.000 0.991 113 S HN 1.459 nan 8.310 nan 0.000 0.471 114 V N 4.925 124.876 119.914 0.062 0.000 2.409 114 V HA 0.594 4.630 4.120 -0.141 0.000 0.291 114 V C 0.144 176.235 176.094 -0.005 0.000 1.020 114 V CA -0.975 61.358 62.300 0.057 0.000 0.848 114 V CB 1.229 33.111 31.823 0.099 0.000 0.990 114 V HN 0.950 nan 8.190 nan 0.000 0.430 115 I N 6.586 127.142 120.570 -0.023 0.000 2.355 115 I HA 0.833 4.918 4.170 -0.141 0.000 0.288 115 I C -1.084 175.033 176.117 0.000 0.000 0.999 115 I CA -0.589 60.632 61.300 -0.131 0.000 1.163 115 I CB 1.253 39.051 38.000 -0.336 0.000 1.316 115 I HN 0.789 nan 8.210 nan 0.000 0.454 116 L N 6.459 127.693 121.223 0.019 0.000 2.505 116 L HA 0.916 5.172 4.340 -0.141 0.000 0.259 116 L C -0.494 176.466 176.870 0.150 0.000 0.952 116 L CA -0.578 54.323 54.840 0.102 0.000 0.840 116 L CB 1.973 44.097 42.059 0.109 0.000 1.358 116 L HN 0.864 nan 8.230 nan 0.000 0.409 117 L N 0.366 121.674 121.223 0.141 0.000 6.482 117 L HA -0.003 4.253 4.340 -0.141 0.000 0.053 117 L C 0.139 177.081 176.870 0.120 0.000 3.092 117 L CA 2.142 57.085 54.840 0.171 0.000 1.038 117 L CB -1.550 40.678 42.059 0.281 0.000 3.255 117 L HN 1.109 nan 8.230 nan 0.000 1.229 118 E N 0.351 120.639 120.200 0.147 0.000 2.556 118 E HA -0.172 4.094 4.350 -0.141 0.000 0.297 118 E C -0.535 176.114 176.600 0.082 0.000 1.306 118 E CA 0.653 57.113 56.400 0.101 0.000 1.181 118 E CB -1.518 28.182 29.700 -0.000 0.000 1.875 118 E HN 0.872 nan 8.360 nan 0.000 0.591 119 N N 0.515 119.207 118.700 -0.013 0.000 2.605 119 N HA 0.220 4.875 4.740 -0.141 0.000 0.265 119 N C -0.319 175.152 175.510 -0.066 0.000 1.625 119 N CA -0.151 52.872 53.050 -0.044 0.000 0.862 119 N CB 1.060 39.484 38.487 -0.106 0.000 1.415 119 N HN -0.009 nan 8.380 nan 0.000 0.513 120 L N 0.547 121.741 121.223 -0.049 0.000 2.145 120 L HA 0.167 4.422 4.340 -0.141 0.000 0.201 120 L C 1.550 178.388 176.870 -0.053 0.000 1.075 120 L CA 1.283 56.089 54.840 -0.056 0.000 0.773 120 L CB -0.314 41.720 42.059 -0.042 0.000 0.936 120 L HN 0.218 nan 8.230 nan 0.000 0.451 121 R N 0.845 121.305 120.500 -0.066 0.000 3.688 121 R HA -0.050 4.206 4.340 -0.141 0.000 0.194 121 R C -0.474 175.634 176.300 -0.320 0.000 1.677 121 R CA -0.402 55.616 56.100 -0.136 0.000 1.351 121 R CB -1.043 29.212 30.300 -0.076 0.000 1.338 121 R HN 0.345 nan 8.270 nan 0.000 0.731 122 Y N 1.764 121.872 120.300 -0.320 0.000 2.577 122 Y HA -0.318 4.213 4.550 -0.032 0.000 0.401 122 Y C -0.522 175.005 175.900 -0.621 0.000 1.380 122 Y CA 1.352 59.222 58.100 -0.384 0.000 1.924 122 Y CB -0.270 37.973 38.460 -0.361 0.000 1.474 122 Y HN 0.616 nan 8.280 nan 0.000 0.387 123 H N 2.779 121.530 119.070 -0.531 0.000 3.826 123 H HA 0.055 4.538 4.556 -0.123 0.000 0.256 123 H C 1.432 176.430 175.328 -0.549 0.000 1.087 123 H CA 0.400 55.920 56.048 -0.881 0.000 1.166 123 H CB 0.060 28.822 29.762 -1.668 0.000 1.362 123 H HN 0.639 nan 8.280 nan 0.000 0.803 124 I N 0.273 120.709 120.570 -0.224 0.000 3.793 124 I HA 0.175 4.261 4.170 -0.141 0.000 0.315 124 I C 0.650 176.744 176.117 -0.039 0.000 1.275 124 I CA 0.403 61.717 61.300 0.023 0.000 1.214 124 I CB 0.173 38.218 38.000 0.074 0.000 1.018 124 I HN 0.151 nan 8.210 nan 0.000 0.439 125 E N 1.456 121.638 120.200 -0.031 0.000 3.880 125 E HA 0.425 4.691 4.350 -0.141 0.000 0.303 125 E C -0.486 176.207 176.600 0.156 0.000 0.829 125 E CA -0.514 55.841 56.400 -0.074 0.000 1.350 125 E CB 0.457 30.114 29.700 -0.071 0.000 2.520 125 E HN 0.289 nan 8.360 nan 0.000 0.506 126 E N 1.222 121.503 120.200 0.135 0.000 2.644 126 E HA 0.029 4.295 4.350 -0.141 0.000 0.271 126 E C -1.545 175.077 176.600 0.037 0.000 1.143 126 E CA -0.167 56.315 56.400 0.136 0.000 0.570 126 E CB 0.532 30.319 29.700 0.145 0.000 1.136 126 E HN 0.133 nan 8.360 nan 0.000 0.428 127 E N 0.562 120.726 120.200 -0.059 0.000 3.014 127 E HA -0.098 4.167 4.350 -0.141 0.000 0.293 127 E C 0.627 177.151 176.600 -0.127 0.000 0.949 127 E CA 1.157 57.412 56.400 -0.242 0.000 0.993 127 E CB 0.368 29.785 29.700 -0.473 0.000 1.019 127 E HN 0.522 nan 8.360 nan 0.000 0.480 128 G N 3.524 112.245 108.800 -0.132 0.000 2.526 128 G HA2 0.153 4.028 3.960 -0.141 0.000 0.293 128 G HA3 0.153 4.028 3.960 -0.141 0.000 0.293 128 G C 0.687 175.544 174.900 -0.072 0.000 0.882 128 G CA 0.263 45.316 45.100 -0.078 0.000 1.656 128 G HN 0.476 nan 8.290 nan 0.000 0.474 129 S N 3.246 118.917 115.700 -0.048 0.000 2.465 129 S HA 0.075 4.461 4.470 -0.141 0.000 0.215 129 S C 1.019 175.600 174.600 -0.032 0.000 1.438 129 S CA -0.113 58.064 58.200 -0.037 0.000 1.223 129 S CB -0.177 63.013 63.200 -0.018 0.000 0.636 129 S HN 0.846 nan 8.310 nan 0.000 0.421 130 R N 1.933 122.421 120.500 -0.020 0.000 1.901 130 R HA -0.200 4.056 4.340 -0.141 0.000 0.318 130 R C 0.740 177.026 176.300 -0.023 0.000 1.210 130 R CA 0.751 56.841 56.100 -0.017 0.000 1.206 130 R CB -0.476 29.816 30.300 -0.013 0.000 3.325 130 R HN 0.746 nan 8.270 nan 0.000 0.492 131 K N 2.192 122.579 120.400 -0.021 0.000 2.471 131 K HA -0.172 4.064 4.320 -0.141 0.000 0.225 131 K C 0.760 177.346 176.600 -0.023 0.000 0.720 131 K CA 1.373 57.647 56.287 -0.023 0.000 0.918 131 K CB -0.634 31.855 32.500 -0.017 0.000 0.405 131 K HN 0.404 nan 8.250 nan 0.000 0.961 132 V N 2.602 122.505 119.914 -0.019 0.000 2.960 132 V HA -0.182 3.854 4.120 -0.141 0.000 0.282 132 V C 0.222 176.305 176.094 -0.019 0.000 1.420 132 V CA 1.239 63.528 62.300 -0.017 0.000 1.448 132 V CB -0.833 30.981 31.823 -0.013 0.000 0.886 132 V HN 0.839 nan 8.190 nan 0.000 0.522 133 D N 2.694 123.083 120.400 -0.019 0.000 7.414 133 D HA 0.081 4.637 4.640 -0.141 0.000 0.249 133 D C -0.090 176.195 176.300 -0.025 0.000 2.075 133 D CA 1.841 55.830 54.000 -0.019 0.000 1.907 133 D CB -0.832 39.958 40.800 -0.016 0.000 0.774 133 D HN 2.190 nan 8.370 nan 0.000 0.482 134 G N 2.341 111.126 108.800 -0.026 0.000 2.999 134 G HA2 0.034 3.910 3.960 -0.141 0.000 0.686 134 G HA3 0.034 3.910 3.960 -0.141 0.000 0.686 134 G C -0.216 174.659 174.900 -0.042 0.000 1.551 134 G CA 0.288 45.368 45.100 -0.033 0.000 1.126 134 G HN 0.640 nan 8.290 nan 0.000 0.603 135 Q N 0.581 120.352 119.800 -0.049 0.000 2.162 135 Q HA 0.717 4.973 4.340 -0.141 0.000 0.197 135 Q C 0.906 176.855 176.000 -0.084 0.000 1.013 135 Q CA -0.190 55.579 55.803 -0.056 0.000 1.040 135 Q CB 0.690 29.398 28.738 -0.049 0.000 1.114 135 Q HN 0.913 nan 8.270 nan 0.000 0.547 136 K N -1.912 118.434 120.400 -0.090 0.000 1.112 136 K HA -0.104 4.131 4.320 -0.141 0.000 0.821 136 K C -1.290 175.235 176.600 -0.126 0.000 2.067 136 K CA 0.446 56.655 56.287 -0.130 0.000 1.411 136 K CB -1.473 30.906 32.500 -0.200 0.000 2.656 136 K HN 0.398 nan 8.250 nan 0.000 0.237 137 V N 0.048 119.864 119.914 -0.163 0.000 3.048 137 V HA 0.360 4.396 4.120 -0.141 0.000 0.303 137 V C 1.162 177.166 176.094 -0.149 0.000 1.214 137 V CA -0.865 61.362 62.300 -0.121 0.000 0.984 137 V CB 2.101 33.880 31.823 -0.073 0.000 1.054 137 V HN 0.731 nan 8.190 nan 0.000 0.430 138 K N 1.769 122.113 120.400 -0.093 0.000 2.675 138 K HA 0.365 4.601 4.320 -0.141 0.000 0.326 138 K C 0.823 177.416 176.600 -0.011 0.000 0.935 138 K CA 1.169 57.422 56.287 -0.055 0.000 1.085 138 K CB -0.197 32.292 32.500 -0.018 0.000 1.096 138 K HN 1.566 nan 8.250 nan 0.000 0.644 139 A N -0.649 122.185 122.820 0.025 0.000 6.759 139 A HA -0.131 4.105 4.320 -0.141 0.000 0.308 139 A C -0.074 177.567 177.584 0.095 0.000 2.086 139 A CA 0.884 52.950 52.037 0.049 0.000 1.123 139 A CB -1.370 17.650 19.000 0.033 0.000 1.078 139 A HN 0.791 nan 8.150 nan 0.000 0.457 140 S N -1.109 114.650 115.700 0.098 0.000 3.084 140 S HA 0.251 4.636 4.470 -0.141 0.000 0.231 140 S C 0.058 174.719 174.600 0.102 0.000 0.560 140 S CA 0.571 58.848 58.200 0.129 0.000 1.049 140 S CB -0.438 62.896 63.200 0.224 0.000 0.955 140 S HN 1.193 nan 8.310 nan 0.000 0.619 141 K N 2.626 123.076 120.400 0.083 0.000 4.650 141 K HA 0.278 4.513 4.320 -0.141 0.000 0.256 141 K C 1.691 178.323 176.600 0.054 0.000 1.139 141 K CA -0.004 56.321 56.287 0.063 0.000 1.927 141 K CB -0.505 32.023 32.500 0.046 0.000 2.928 141 K HN 0.657 nan 8.250 nan 0.000 0.661 142 E N 2.356 122.578 120.200 0.037 0.000 2.097 142 E HA -0.252 4.013 4.350 -0.141 0.000 0.196 142 E C 1.140 177.744 176.600 0.006 0.000 1.000 142 E CA 2.155 58.566 56.400 0.019 0.000 0.804 142 E CB -0.519 29.186 29.700 0.010 0.000 0.740 142 E HN 0.300 nan 8.360 nan 0.000 0.454 143 D N 1.749 122.159 120.400 0.017 0.000 2.133 143 D HA -0.265 4.290 4.640 -0.141 0.000 0.192 143 D C 2.239 178.485 176.300 -0.090 0.000 1.001 143 D CA 1.716 55.713 54.000 -0.005 0.000 0.844 143 D CB -0.988 39.852 40.800 0.068 0.000 0.944 143 D HN 0.306 nan 8.370 nan 0.000 0.447 144 V N 0.159 120.057 119.914 -0.027 0.000 2.392 144 V HA -0.299 3.736 4.120 -0.141 0.000 0.249 144 V C 2.284 178.402 176.094 0.040 0.000 1.059 144 V CA 2.207 64.506 62.300 -0.001 0.000 1.051 144 V CB -0.350 31.537 31.823 0.106 0.000 0.658 144 V HN 0.137 nan 8.190 nan 0.000 0.455 145 Q N 0.902 120.711 119.800 0.016 0.000 2.077 145 Q HA -0.276 3.980 4.340 -0.141 0.000 0.206 145 Q C 2.249 178.239 176.000 -0.017 0.000 0.989 145 Q CA 2.887 58.694 55.803 0.007 0.000 0.853 145 Q CB -0.356 28.385 28.738 0.005 0.000 0.907 145 Q HN 0.829 nan 8.270 nan 0.000 0.418 146 K N -0.320 120.051 120.400 -0.048 0.000 2.026 146 K HA -0.165 4.071 4.320 -0.141 0.000 0.208 146 K C 2.184 178.736 176.600 -0.081 0.000 1.048 146 K CA 1.424 57.662 56.287 -0.083 0.000 0.929 146 K CB -0.745 31.692 32.500 -0.105 0.000 0.713 146 K HN 0.220 nan 8.250 nan 0.000 0.439 147 F N 3.288 123.070 119.950 -0.280 0.000 2.095 147 F HA -0.188 4.264 4.527 -0.126 0.000 0.298 147 F C 2.219 177.889 175.800 -0.218 0.000 1.104 147 F CA 1.390 59.194 58.000 -0.326 0.000 1.232 147 F CB -0.160 38.492 39.000 -0.581 0.000 0.987 147 F HN -0.114 nan 8.300 nan 0.000 0.475 148 R N -0.533 119.677 120.500 -0.483 0.000 2.083 148 R HA -0.231 4.025 4.340 -0.141 0.000 0.237 148 R C 2.406 178.442 176.300 -0.440 0.000 1.137 148 R CA 1.636 57.404 56.100 -0.552 0.000 0.951 148 R CB -1.688 28.480 30.300 -0.220 0.000 0.851 148 R HN 0.481 nan 8.270 nan 0.000 0.434 149 H N 1.928 120.799 119.070 -0.331 0.000 2.319 149 H HA -0.118 4.353 4.556 -0.141 0.000 0.299 149 H C 1.653 176.793 175.328 -0.315 0.000 1.092 149 H CA 2.035 57.923 56.048 -0.267 0.000 1.302 149 H CB 0.117 29.776 29.762 -0.172 0.000 1.373 149 H HN 0.368 nan 8.280 nan 0.000 0.497 150 E N 0.593 120.753 120.200 -0.065 0.000 2.058 150 E HA -0.159 4.106 4.350 -0.141 0.000 0.194 150 E C 2.467 178.870 176.600 -0.328 0.000 0.997 150 E CA 0.741 57.066 56.400 -0.125 0.000 0.801 150 E CB -0.143 29.481 29.700 -0.127 0.000 0.746 150 E HN 0.249 nan 8.360 nan 0.000 0.450 151 L N 1.942 122.818 121.223 -0.578 0.000 1.989 151 L HA -0.169 4.086 4.340 -0.141 0.000 0.211 151 L C 2.258 178.480 176.870 -1.081 0.000 1.071 151 L CA 2.285 56.628 54.840 -0.829 0.000 0.749 151 L CB -1.214 40.174 42.059 -1.118 0.000 0.890 151 L HN 0.062 nan 8.230 nan 0.000 0.431 152 S N -0.321 114.725 115.700 -1.090 0.000 2.370 152 S HA -0.249 4.137 4.470 -0.141 0.000 0.226 152 S C 2.040 176.280 174.600 -0.600 0.000 1.033 152 S CA 1.564 59.154 58.200 -1.016 0.000 1.011 152 S CB -0.915 61.883 63.200 -0.670 0.000 0.852 152 S HN 0.677 nan 8.310 nan 0.000 0.457 153 S N 1.874 117.298 115.700 -0.460 0.000 2.724 153 S HA -0.265 4.120 4.470 -0.141 0.000 0.348 153 S C 0.911 175.438 174.600 -0.122 0.000 1.374 153 S CA 1.771 59.824 58.200 -0.246 0.000 1.101 153 S CB -1.052 62.046 63.200 -0.171 0.000 1.222 153 S HN 0.730 nan 8.310 nan 0.000 0.442 154 L N -0.996 120.168 121.223 -0.099 0.000 2.581 154 L HA 0.912 5.168 4.340 -0.141 0.000 0.241 154 L C -0.303 176.609 176.870 0.070 0.000 1.265 154 L CA 0.085 55.071 54.840 0.243 0.000 0.954 154 L CB -0.593 41.699 42.059 0.388 0.000 1.269 154 L HN 0.485 nan 8.230 nan 0.000 0.475 155 A N 1.028 123.824 122.820 -0.040 0.000 2.529 155 A HA 0.842 5.078 4.320 -0.141 0.000 0.296 155 A C -0.674 176.960 177.584 0.084 0.000 1.205 155 A CA -0.122 51.763 52.037 -0.253 0.000 0.671 155 A CB 1.697 20.602 19.000 -0.159 0.000 1.301 155 A HN 0.336 nan 8.150 nan 0.000 0.450 156 D N -2.071 118.385 120.400 0.094 0.000 2.690 156 D HA 0.266 4.821 4.640 -0.141 0.000 0.235 156 D C -0.160 176.212 176.300 0.120 0.000 1.327 156 D CA 1.587 55.664 54.000 0.128 0.000 1.264 156 D CB 1.076 41.980 40.800 0.173 0.000 1.574 156 D HN 0.999 nan 8.370 nan 0.000 0.421 157 V N 0.345 120.341 119.914 0.136 0.000 2.531 157 V HA 0.683 4.719 4.120 -0.141 0.000 0.301 157 V C -1.518 174.691 176.094 0.192 0.000 1.034 157 V CA -0.930 61.451 62.300 0.135 0.000 0.865 157 V CB 1.587 33.459 31.823 0.083 0.000 0.995 157 V HN 0.185 nan 8.190 nan 0.000 0.424 158 Y N 7.112 127.460 120.300 0.081 0.000 2.328 158 Y HA 0.817 5.284 4.550 -0.139 0.000 0.337 158 Y C -0.587 175.294 175.900 -0.031 0.000 0.966 158 Y CA -1.898 56.216 58.100 0.023 0.000 1.136 158 Y CB 1.514 39.978 38.460 0.007 0.000 1.170 158 Y HN 0.772 nan 8.280 nan 0.000 0.470 159 I N 4.872 125.249 120.570 -0.320 0.000 2.382 159 I HA 0.408 4.493 4.170 -0.141 0.000 0.285 159 I C -0.752 175.167 176.117 -0.330 0.000 1.007 159 I CA -0.979 60.070 61.300 -0.417 0.000 1.142 159 I CB 1.109 38.981 38.000 -0.214 0.000 1.289 159 I HN 0.527 nan 8.210 nan 0.000 0.453 160 N N 5.929 124.371 118.700 -0.431 0.000 2.444 160 N HA 0.177 4.832 4.740 -0.141 0.000 0.271 160 N C -0.318 175.145 175.510 -0.078 0.000 1.069 160 N CA -0.017 52.960 53.050 -0.121 0.000 0.965 160 N CB 1.165 39.620 38.487 -0.053 0.000 1.092 160 N HN 0.775 nan 8.380 nan 0.000 0.476 161 D N 0.881 121.270 120.400 -0.018 0.000 3.256 161 D HA 0.328 4.884 4.640 -0.141 0.000 0.332 161 D C -1.403 174.920 176.300 0.038 0.000 1.327 161 D CA -0.445 53.550 54.000 -0.009 0.000 0.735 161 D CB -0.065 40.690 40.800 -0.075 0.000 1.280 161 D HN 0.404 nan 8.370 nan 0.000 0.572 162 A N 0.054 122.939 122.820 0.107 0.000 2.608 162 A HA 0.506 4.742 4.320 -0.141 0.000 0.292 162 A C -1.629 176.143 177.584 0.314 0.000 1.066 162 A CA -0.781 51.346 52.037 0.149 0.000 0.676 162 A CB 0.782 19.820 19.000 0.062 0.000 1.277 162 A HN 0.192 nan 8.150 nan 0.000 0.413 163 F N 1.900 121.883 119.950 0.056 0.000 2.871 163 F HA 0.326 4.769 4.527 -0.140 0.000 0.317 163 F C 1.434 177.329 175.800 0.159 0.000 1.193 163 F CA 0.513 58.580 58.000 0.111 0.000 1.311 163 F CB 0.402 39.479 39.000 0.128 0.000 1.380 163 F HN 0.819 nan 8.300 nan 0.000 0.557 164 G N -0.656 108.213 108.800 0.116 0.000 2.760 164 G HA2 -0.125 3.751 3.960 -0.141 0.000 0.214 164 G HA3 -0.125 3.751 3.960 -0.141 0.000 0.214 164 G C 0.855 175.648 174.900 -0.179 0.000 1.212 164 G CA 0.099 45.199 45.100 0.001 0.000 0.858 164 G HN 0.175 nan 8.290 nan 0.000 0.611 165 T N 1.358 115.838 114.554 -0.123 0.000 4.647 165 T HA 0.475 4.740 4.350 -0.141 0.000 0.224 165 T C 0.510 175.118 174.700 -0.154 0.000 0.928 165 T CA 0.784 62.789 62.100 -0.159 0.000 0.969 165 T CB -0.641 68.181 68.868 -0.077 0.000 1.425 165 T HN 0.505 nan 8.240 nan 0.000 1.045 166 A N 3.029 125.740 122.820 -0.182 0.000 2.504 166 A HA 0.418 4.654 4.320 -0.141 0.000 0.263 166 A C 0.000 177.588 177.584 0.006 0.000 0.885 166 A CA -0.385 51.567 52.037 -0.142 0.000 1.086 166 A CB -0.127 18.668 19.000 -0.341 0.000 1.203 166 A HN 0.947 nan 8.150 nan 0.000 0.496 167 H N -3.682 115.296 119.070 -0.153 0.000 5.715 167 H HA 0.592 5.064 4.556 -0.140 0.000 0.835 167 H C -0.347 174.895 175.328 -0.144 0.000 1.989 167 H CA -0.067 55.909 56.048 -0.121 0.000 1.514 167 H CB -0.728 28.978 29.762 -0.093 0.000 4.190 167 H HN 0.290 nan 8.280 nan 0.000 0.607 168 R N 1.684 122.018 120.500 -0.277 0.000 3.866 168 R HA 0.350 4.606 4.340 -0.141 0.000 0.068 168 R C -0.140 175.939 176.300 -0.369 0.000 0.567 168 R CA 1.382 57.241 56.100 -0.401 0.000 0.833 168 R CB -1.569 28.298 30.300 -0.721 0.000 0.880 168 R HN 0.959 nan 8.270 nan 0.000 0.603 169 A N -1.881 120.648 122.820 -0.485 0.000 2.731 169 A HA 0.321 4.557 4.320 -0.141 0.000 0.140 169 A C -0.900 176.583 177.584 -0.169 0.000 1.416 169 A CA 0.504 52.363 52.037 -0.297 0.000 2.054 169 A CB -0.320 18.562 19.000 -0.197 0.000 2.031 169 A HN 0.728 nan 8.150 nan 0.000 0.920 170 H N 0.457 119.494 119.070 -0.055 0.000 2.858 170 H HA -0.098 4.374 4.556 -0.141 0.000 0.295 170 H C 0.602 175.956 175.328 0.043 0.000 0.894 170 H CA 0.398 56.458 56.048 0.020 0.000 1.137 170 H CB -0.046 29.734 29.762 0.030 0.000 1.049 170 H HN 1.067 nan 8.280 nan 0.000 0.726 171 S N 1.115 116.990 115.700 0.292 0.000 2.558 171 S HA 0.067 4.453 4.470 -0.141 0.000 0.287 171 S C 0.964 175.694 174.600 0.217 0.000 1.321 171 S CA 0.689 59.073 58.200 0.307 0.000 1.048 171 S CB 0.412 63.887 63.200 0.458 0.000 0.844 171 S HN 0.846 nan 8.310 nan 0.000 0.512 172 S N 1.488 117.301 115.700 0.187 0.000 2.319 172 S HA -0.133 4.253 4.470 -0.141 0.000 0.253 172 S C 0.779 175.237 174.600 -0.237 0.000 1.235 172 S CA 1.354 59.584 58.200 0.049 0.000 1.388 172 S CB -1.430 61.870 63.200 0.167 0.000 1.723 172 S HN 0.842 nan 8.310 nan 0.000 0.611 173 M N -0.537 118.960 119.600 -0.172 0.000 2.304 173 M HA 0.325 4.720 4.480 -0.141 0.000 0.281 173 M C 1.265 177.226 176.300 -0.566 0.000 1.014 173 M CA 0.517 55.670 55.300 -0.244 0.000 1.054 173 M CB -0.303 32.216 32.600 -0.134 0.000 1.551 173 M HN 0.282 nan 8.290 nan 0.000 0.548 174 V N -0.555 119.092 119.914 -0.444 0.000 5.190 174 V HA 0.582 4.618 4.120 -0.141 0.000 0.160 174 V C 2.190 178.219 176.094 -0.108 0.000 0.952 174 V CA 0.445 62.417 62.300 -0.546 0.000 1.434 174 V CB -1.320 30.315 31.823 -0.313 0.000 2.359 174 V HN 0.277 nan 8.190 nan 0.000 0.356 175 G N 0.346 109.110 108.800 -0.060 0.000 2.927 175 G HA2 -0.405 3.471 3.960 -0.141 0.000 0.277 175 G HA3 -0.405 3.471 3.960 -0.141 0.000 0.277 175 G C 0.856 175.707 174.900 -0.082 0.000 1.078 175 G CA 1.932 46.978 45.100 -0.090 0.000 0.761 175 G HN 0.480 nan 8.290 nan 0.000 0.670 176 F N 2.900 122.668 119.950 -0.303 0.000 2.029 176 F HA -0.002 4.440 4.527 -0.143 0.000 0.356 176 F C 1.341 177.048 175.800 -0.154 0.000 1.187 176 F CA 0.314 58.113 58.000 -0.334 0.000 1.304 176 F CB -1.096 37.579 39.000 -0.542 0.000 1.658 176 F HN 0.245 nan 8.300 nan 0.000 0.678 177 D N 1.134 121.495 120.400 -0.065 0.000 2.319 177 D HA 0.309 4.865 4.640 -0.141 0.000 0.235 177 D C 0.052 176.318 176.300 -0.057 0.000 1.304 177 D CA 0.714 54.687 54.000 -0.045 0.000 0.894 177 D CB 0.503 41.242 40.800 -0.101 0.000 1.183 177 D HN 0.385 nan 8.370 nan 0.000 0.472 178 L N -2.312 118.881 121.223 -0.050 0.000 0.602 178 L HA -0.073 4.182 4.340 -0.141 0.000 0.358 178 L C -2.530 174.348 176.870 0.013 0.000 1.004 178 L CA -1.160 53.664 54.840 -0.028 0.000 1.221 178 L CB -1.303 40.737 42.059 -0.032 0.000 0.206 178 L HN 0.384 nan 8.230 nan 0.000 0.151 179 P HA 0.048 nan 4.420 nan 0.000 0.330 179 P C -0.634 176.701 177.300 0.058 0.000 1.377 179 P CA 0.446 63.549 63.100 0.005 0.000 0.793 179 P CB 0.033 31.730 31.700 -0.006 0.000 1.813 180 Q N -1.193 118.628 119.800 0.035 0.000 2.387 180 Q HA -0.143 4.113 4.340 -0.141 0.000 0.342 180 Q C -1.065 174.957 176.000 0.036 0.000 1.318 180 Q CA 0.800 56.627 55.803 0.039 0.000 0.909 180 Q CB -1.109 27.667 28.738 0.063 0.000 1.032 180 Q HN 0.334 nan 8.270 nan 0.000 0.308 181 R N 1.380 121.865 120.500 -0.024 0.000 2.320 181 R HA 0.838 5.093 4.340 -0.141 0.000 0.319 181 R C -0.487 175.728 176.300 -0.142 0.000 0.969 181 R CA -0.070 55.961 56.100 -0.115 0.000 0.857 181 R CB 1.054 31.318 30.300 -0.060 0.000 1.160 181 R HN 0.423 nan 8.270 nan 0.000 0.491 182 A N 1.978 124.663 122.820 -0.226 0.000 2.319 182 A HA 0.752 4.987 4.320 -0.141 0.000 0.310 182 A C -0.636 176.796 177.584 -0.255 0.000 1.152 182 A CA -0.683 51.244 52.037 -0.185 0.000 0.783 182 A CB 1.511 20.430 19.000 -0.134 0.000 1.184 182 A HN 0.747 nan 8.150 nan 0.000 0.474 183 A N 2.490 125.199 122.820 -0.186 0.000 2.273 183 A HA 0.697 4.933 4.320 -0.141 0.000 0.315 183 A C 0.767 178.234 177.584 -0.195 0.000 1.256 183 A CA 0.058 51.994 52.037 -0.169 0.000 0.851 183 A CB 0.216 19.168 19.000 -0.079 0.000 1.172 183 A HN 1.958 nan 8.150 nan 0.000 0.508 184 G N 0.785 109.434 108.800 -0.252 0.000 2.765 184 G HA2 0.146 4.021 3.960 -0.141 0.000 0.230 184 G HA3 0.146 4.021 3.960 -0.141 0.000 0.230 184 G C 0.491 175.233 174.900 -0.264 0.000 1.238 184 G CA -0.051 44.807 45.100 -0.403 0.000 0.854 184 G HN 0.565 nan 8.290 nan 0.000 0.579 185 F N 0.726 120.650 119.950 -0.042 0.000 2.154 185 F HA -0.106 4.337 4.527 -0.140 0.000 0.301 185 F C 2.649 178.441 175.800 -0.014 0.000 1.087 185 F CA 0.985 58.959 58.000 -0.042 0.000 1.274 185 F CB -1.007 37.953 39.000 -0.067 0.000 1.009 185 F HN 0.232 nan 8.300 nan 0.000 0.485 186 L N -0.545 120.752 121.223 0.122 0.000 1.990 186 L HA -0.257 3.998 4.340 -0.141 0.000 0.213 186 L C 2.588 179.510 176.870 0.087 0.000 1.072 186 L CA 1.276 56.155 54.840 0.065 0.000 0.755 186 L CB -0.943 41.123 42.059 0.013 0.000 0.889 186 L HN 0.122 nan 8.230 nan 0.000 0.432 187 L N -0.686 120.600 121.223 0.105 0.000 2.012 187 L HA -0.257 3.999 4.340 -0.141 0.000 0.210 187 L C 2.599 179.571 176.870 0.169 0.000 1.073 187 L CA 1.802 56.757 54.840 0.191 0.000 0.748 187 L CB -0.820 41.328 42.059 0.149 0.000 0.891 187 L HN 0.466 nan 8.230 nan 0.000 0.431 188 E N 0.153 120.428 120.200 0.124 0.000 2.058 188 E HA -0.274 3.991 4.350 -0.141 0.000 0.194 188 E C 2.280 178.957 176.600 0.128 0.000 0.997 188 E CA 1.377 57.850 56.400 0.122 0.000 0.801 188 E CB 0.098 29.885 29.700 0.145 0.000 0.746 188 E HN 0.253 nan 8.360 nan 0.000 0.450 189 K N 0.480 120.964 120.400 0.139 0.000 2.032 189 K HA -0.236 4.000 4.320 -0.141 0.000 0.209 189 K C 2.032 178.678 176.600 0.078 0.000 1.048 189 K CA 1.751 58.133 56.287 0.159 0.000 0.927 189 K CB -0.045 32.553 32.500 0.163 0.000 0.712 189 K HN 0.097 nan 8.250 nan 0.000 0.441 190 E N 0.195 120.369 120.200 -0.043 0.000 2.038 190 E HA -0.202 4.063 4.350 -0.141 0.000 0.195 190 E C 1.990 178.633 176.600 0.071 0.000 1.000 190 E CA 1.351 57.540 56.400 -0.352 0.000 0.803 190 E CB -0.036 29.678 29.700 0.024 0.000 0.750 190 E HN 0.088 nan 8.360 nan 0.000 0.448 191 L N 1.156 122.494 121.223 0.192 0.000 2.012 191 L HA -0.198 4.057 4.340 -0.141 0.000 0.210 191 L C 2.182 179.128 176.870 0.126 0.000 1.073 191 L CA 1.784 56.741 54.840 0.195 0.000 0.748 191 L CB -0.909 41.239 42.059 0.148 0.000 0.891 191 L HN 0.014 nan 8.230 nan 0.000 0.431 192 K N -1.648 118.807 120.400 0.092 0.000 1.985 192 K HA -0.207 4.028 4.320 -0.141 0.000 0.210 192 K C 2.303 178.898 176.600 -0.007 0.000 1.047 192 K CA 1.600 57.909 56.287 0.037 0.000 0.932 192 K CB -0.318 32.211 32.500 0.049 0.000 0.716 192 K HN 0.107 nan 8.250 nan 0.000 0.439 193 Y N -0.617 119.634 120.300 -0.081 0.000 2.133 193 Y HA -0.230 4.235 4.550 -0.141 0.000 0.287 193 Y C 2.171 178.029 175.900 -0.069 0.000 1.134 193 Y CA 1.492 59.520 58.100 -0.121 0.000 1.133 193 Y CB -0.165 38.166 38.460 -0.215 0.000 0.987 193 Y HN 0.048 nan 8.280 nan 0.000 0.502 194 F N -0.191 119.741 119.950 -0.031 0.000 2.102 194 F HA -0.116 4.327 4.527 -0.141 0.000 0.298 194 F C 2.451 178.210 175.800 -0.068 0.000 1.105 194 F CA 1.278 59.235 58.000 -0.071 0.000 1.239 194 F CB -1.300 37.657 39.000 -0.072 0.000 0.991 194 F HN 0.048 nan 8.300 nan 0.000 0.474 195 G N 0.313 109.225 108.800 0.187 0.000 2.459 195 G HA2 -0.316 3.559 3.960 -0.141 0.000 0.217 195 G HA3 -0.316 3.559 3.960 -0.141 0.000 0.217 195 G C 1.667 176.564 174.900 -0.006 0.000 1.183 195 G CA 1.278 46.421 45.100 0.072 0.000 0.776 195 G HN 0.464 nan 8.290 nan 0.000 0.552 196 K N 0.692 121.064 120.400 -0.048 0.000 2.025 196 K HA 0.285 4.521 4.320 -0.141 0.000 0.207 196 K C 2.659 179.168 176.600 -0.151 0.000 1.049 196 K CA 1.364 57.593 56.287 -0.096 0.000 0.933 196 K CB -0.651 31.773 32.500 -0.126 0.000 0.714 196 K HN 0.172 nan 8.250 nan 0.000 0.438 197 A N 2.467 125.134 122.820 -0.255 0.000 1.971 197 A HA -0.182 4.054 4.320 -0.141 0.000 0.222 197 A C 2.276 179.686 177.584 -0.290 0.000 1.182 197 A CA 1.805 53.547 52.037 -0.492 0.000 0.649 197 A CB -0.919 17.434 19.000 -1.078 0.000 0.818 197 A HN 0.343 nan 8.150 nan 0.000 0.458 198 L N -0.967 120.155 121.223 -0.170 0.000 2.012 198 L HA -0.202 4.054 4.340 -0.141 0.000 0.210 198 L C 2.328 179.181 176.870 -0.029 0.000 1.073 198 L CA 1.631 56.444 54.840 -0.045 0.000 0.748 198 L CB -1.066 40.976 42.059 -0.028 0.000 0.891 198 L HN 0.559 nan 8.230 nan 0.000 0.431 199 E N 0.552 120.723 120.200 -0.049 0.000 4.160 199 E HA -0.173 4.093 4.350 -0.141 0.000 0.567 199 E C 0.554 177.138 176.600 -0.025 0.000 0.435 199 E CA 0.820 57.200 56.400 -0.034 0.000 3.714 199 E CB 0.001 29.675 29.700 -0.044 0.000 2.058 199 E HN 0.193 nan 8.360 nan 0.000 0.333 200 N N 0.649 119.330 118.700 -0.031 0.000 2.553 200 N HA 0.147 4.802 4.740 -0.141 0.000 0.298 200 N C -2.682 172.811 175.510 -0.029 0.000 1.596 200 N CA -1.194 51.845 53.050 -0.019 0.000 0.910 200 N CB 0.280 38.759 38.487 -0.013 0.000 1.336 200 N HN -0.024 nan 8.380 nan 0.000 0.497 201 P HA 0.095 nan 4.420 nan 0.000 0.266 201 P C 0.840 178.124 177.300 -0.027 0.000 1.215 201 P CA 0.064 63.128 63.100 -0.060 0.000 0.763 201 P CB 1.143 32.777 31.700 -0.110 0.000 0.806 202 T N 3.018 117.559 114.554 -0.023 0.000 2.545 202 T HA -0.109 4.157 4.350 -0.141 0.000 0.261 202 T C 0.669 175.370 174.700 0.001 0.000 1.097 202 T CA 0.711 62.807 62.100 -0.007 0.000 1.189 202 T CB -0.379 68.482 68.868 -0.012 0.000 0.863 202 T HN 0.557 nan 8.240 nan 0.000 0.405 203 R N 2.515 123.010 120.500 -0.009 0.000 2.543 203 R HA -0.083 4.173 4.340 -0.141 0.000 0.280 203 R C -2.776 173.538 176.300 0.025 0.000 0.885 203 R CA -0.521 55.579 56.100 -0.000 0.000 1.130 203 R CB -1.148 29.142 30.300 -0.016 0.000 0.871 203 R HN 0.254 nan 8.270 nan 0.000 0.424 204 P HA -0.033 nan 4.420 nan 0.000 0.272 204 P C -0.603 176.803 177.300 0.176 0.000 1.248 204 P CA -0.106 63.049 63.100 0.091 0.000 0.799 204 P CB 0.306 32.047 31.700 0.068 0.000 0.997 205 F N 1.744 121.689 119.950 -0.008 0.000 2.347 205 F HA 0.454 4.896 4.527 -0.141 0.000 0.366 205 F C -0.826 174.968 175.800 -0.011 0.000 1.107 205 F CA -1.737 56.261 58.000 -0.003 0.000 1.058 205 F CB -0.385 38.616 39.000 0.003 0.000 1.236 205 F HN 0.036 nan 8.300 nan 0.000 0.456 206 L N 6.350 127.732 121.223 0.265 0.000 2.298 206 L HA 0.885 5.140 4.340 -0.141 0.000 0.284 206 L C -1.223 175.634 176.870 -0.022 0.000 1.013 206 L CA -0.355 54.504 54.840 0.031 0.000 0.824 206 L CB 1.280 43.361 42.059 0.037 0.000 1.221 206 L HN 0.633 nan 8.230 nan 0.000 0.418 207 A N 5.991 128.693 122.820 -0.197 0.000 2.287 207 A HA 0.700 4.935 4.320 -0.141 0.000 0.317 207 A C -0.929 176.539 177.584 -0.193 0.000 1.220 207 A CA -0.437 51.447 52.037 -0.255 0.000 0.835 207 A CB 0.919 19.655 19.000 -0.439 0.000 1.180 207 A HN 0.760 nan 8.150 nan 0.000 0.500 208 I N 2.852 123.333 120.570 -0.149 0.000 2.382 208 I HA 0.390 4.476 4.170 -0.141 0.000 0.285 208 I C -0.913 175.172 176.117 -0.053 0.000 1.007 208 I CA -0.110 61.055 61.300 -0.225 0.000 1.142 208 I CB 1.093 38.856 38.000 -0.394 0.000 1.289 208 I HN 0.609 nan 8.210 nan 0.000 0.453 209 L N 6.714 127.877 121.223 -0.100 0.000 2.372 209 L HA 0.668 4.924 4.340 -0.141 0.000 0.274 209 L C 0.322 177.157 176.870 -0.058 0.000 0.988 209 L CA -0.436 54.408 54.840 0.007 0.000 0.833 209 L CB 1.577 43.623 42.059 -0.022 0.000 1.236 209 L HN 0.633 nan 8.230 nan 0.000 0.410 210 G N 1.721 110.555 108.800 0.057 0.000 2.522 210 G HA2 0.588 4.463 3.960 -0.141 0.000 0.304 210 G HA3 0.588 4.463 3.960 -0.141 0.000 0.304 210 G C 0.043 174.992 174.900 0.083 0.000 1.210 210 G CA 0.054 45.186 45.100 0.054 0.000 0.960 210 G HN 0.925 nan 8.290 nan 0.000 0.497 211 G N -1.416 107.457 108.800 0.121 0.000 2.955 211 G HA2 0.306 4.181 3.960 -0.141 0.000 0.604 211 G HA3 0.306 4.181 3.960 -0.141 0.000 0.604 211 G C 0.739 175.697 174.900 0.096 0.000 1.572 211 G CA 0.213 45.395 45.100 0.135 0.000 1.016 211 G HN 1.727 nan 8.290 nan 0.000 0.569 212 A N 1.294 124.173 122.820 0.099 0.000 3.983 212 A HA 0.744 4.979 4.320 -0.141 0.000 0.161 212 A C 1.415 179.147 177.584 0.248 0.000 1.632 212 A CA 1.786 53.888 52.037 0.109 0.000 1.257 212 A CB -0.584 18.380 19.000 -0.059 0.000 1.295 212 A HN 2.411 nan 8.150 nan 0.000 0.522 213 K N -1.110 119.484 120.400 0.323 0.000 5.672 213 K HA -0.125 4.111 4.320 -0.141 0.000 0.615 213 K C -0.638 176.102 176.600 0.233 0.000 2.359 213 K CA 0.660 57.127 56.287 0.301 0.000 1.747 213 K CB -0.619 32.081 32.500 0.332 0.000 1.844 213 K HN 0.422 nan 8.250 nan 0.000 0.274 214 V N 2.208 122.226 119.914 0.173 0.000 3.420 214 V HA 0.953 4.989 4.120 -0.141 0.000 0.295 214 V C 0.336 176.475 176.094 0.075 0.000 1.201 214 V CA -0.135 62.240 62.300 0.125 0.000 0.995 214 V CB 1.199 33.093 31.823 0.118 0.000 1.244 214 V HN 1.352 nan 8.190 nan 0.000 0.466 215 A N -0.075 122.777 122.820 0.054 0.000 2.624 215 A HA 0.354 4.590 4.320 -0.141 0.000 0.303 215 A C 0.276 177.880 177.584 0.034 0.000 0.885 215 A CA 0.107 52.166 52.037 0.035 0.000 0.639 215 A CB -0.608 18.415 19.000 0.038 0.000 1.263 215 A HN 1.239 nan 8.150 nan 0.000 0.396 216 D N 0.566 120.980 120.400 0.024 0.000 6.856 216 D HA -0.326 4.230 4.640 -0.141 0.000 0.175 216 D C 1.023 177.344 176.300 0.036 0.000 2.045 216 D CA 2.492 56.506 54.000 0.024 0.000 0.868 216 D CB -0.082 40.728 40.800 0.017 0.000 0.688 216 D HN 0.889 nan 8.370 nan 0.000 0.683 217 K N 0.288 120.715 120.400 0.044 0.000 2.044 217 K HA -0.157 4.078 4.320 -0.141 0.000 0.210 217 K C 2.269 178.915 176.600 0.077 0.000 1.049 217 K CA 1.681 58.008 56.287 0.067 0.000 0.927 217 K CB -0.624 31.921 32.500 0.074 0.000 0.713 217 K HN 0.348 nan 8.250 nan 0.000 0.443 218 I N 0.973 121.580 120.570 0.061 0.000 2.252 218 I HA -0.231 3.855 4.170 -0.141 0.000 0.245 218 I C 2.532 178.675 176.117 0.044 0.000 1.102 218 I CA 1.479 62.812 61.300 0.056 0.000 1.385 218 I CB -0.786 37.236 38.000 0.036 0.000 1.064 218 I HN 0.567 nan 8.210 nan 0.000 0.414 219 Q N 1.509 121.329 119.800 0.033 0.000 2.112 219 Q HA -0.263 3.993 4.340 -0.141 0.000 0.206 219 Q C 2.283 178.298 176.000 0.025 0.000 0.987 219 Q CA 2.057 57.874 55.803 0.024 0.000 0.858 219 Q CB -1.037 27.712 28.738 0.017 0.000 0.905 219 Q HN 0.547 nan 8.270 nan 0.000 0.420 220 L N 0.062 121.305 121.223 0.032 0.000 2.013 220 L HA -0.183 4.072 4.340 -0.141 0.000 0.212 220 L C 2.358 179.247 176.870 0.032 0.000 1.073 220 L CA 1.624 56.482 54.840 0.031 0.000 0.753 220 L CB -0.778 41.306 42.059 0.042 0.000 0.890 220 L HN 0.219 nan 8.230 nan 0.000 0.432 221 I N 0.304 120.901 120.570 0.046 0.000 2.127 221 I HA -0.297 3.789 4.170 -0.141 0.000 0.241 221 I C 2.377 178.513 176.117 0.032 0.000 1.075 221 I CA 1.773 63.103 61.300 0.050 0.000 1.334 221 I CB -1.212 36.832 38.000 0.074 0.000 1.040 221 I HN 0.527 nan 8.210 nan 0.000 0.405 222 D N 0.211 120.627 120.400 0.027 0.000 2.084 222 D HA -0.231 4.325 4.640 -0.141 0.000 0.194 222 D C 1.992 178.299 176.300 0.013 0.000 0.990 222 D CA 1.616 55.627 54.000 0.019 0.000 0.826 222 D CB -0.375 40.434 40.800 0.016 0.000 0.971 222 D HN 0.431 nan 8.370 nan 0.000 0.453 223 N N -0.021 118.685 118.700 0.011 0.000 2.058 223 N HA -0.135 4.521 4.740 -0.141 0.000 0.191 223 N C 2.375 177.890 175.510 0.009 0.000 1.037 223 N CA 0.585 53.640 53.050 0.008 0.000 0.848 223 N CB -0.221 38.267 38.487 0.002 0.000 1.021 223 N HN 0.201 nan 8.380 nan 0.000 0.422 224 L N 1.432 122.659 121.223 0.005 0.000 2.129 224 L HA -0.178 4.077 4.340 -0.141 0.000 0.212 224 L C 2.304 179.154 176.870 -0.033 0.000 1.087 224 L CA 0.934 55.769 54.840 -0.008 0.000 0.757 224 L CB -0.411 41.637 42.059 -0.018 0.000 0.896 224 L HN 0.384 nan 8.230 nan 0.000 0.434 225 L N -0.155 121.059 121.223 -0.015 0.000 2.051 225 L HA -0.213 4.042 4.340 -0.141 0.000 0.214 225 L C 0.747 177.606 176.870 -0.018 0.000 1.076 225 L CA 1.547 56.377 54.840 -0.017 0.000 0.758 225 L CB -0.408 41.654 42.059 0.004 0.000 0.890 225 L HN 0.419 nan 8.230 nan 0.000 0.433 226 D N -0.811 119.589 120.400 0.000 0.000 2.253 226 D HA 0.353 4.908 4.640 -0.141 0.000 0.249 226 D C -0.015 176.306 176.300 0.035 0.000 1.049 226 D CA -0.002 54.005 54.000 0.012 0.000 0.929 226 D CB 1.187 41.999 40.800 0.020 0.000 1.176 226 D HN 0.012 nan 8.370 nan 0.000 0.437 227 K N 0.946 121.378 120.400 0.053 0.000 3.250 227 K HA 0.081 4.317 4.320 -0.141 0.000 0.454 227 K C -0.300 176.382 176.600 0.136 0.000 0.646 227 K CA -0.475 55.895 56.287 0.138 0.000 0.656 227 K CB -0.331 32.258 32.500 0.148 0.000 1.484 227 K HN 0.210 nan 8.250 nan 0.000 0.600 228 V N 1.116 121.160 119.914 0.216 0.000 4.255 228 V HA 0.230 4.265 4.120 -0.141 0.000 0.186 228 V C -0.919 175.243 176.094 0.113 0.000 1.068 228 V CA 0.529 62.927 62.300 0.164 0.000 1.418 228 V CB 0.609 32.553 31.823 0.202 0.000 1.876 228 V HN 0.612 nan 8.190 nan 0.000 0.469 229 D N 2.050 122.548 120.400 0.164 0.000 2.382 229 D HA 0.198 4.753 4.640 -0.141 0.000 0.259 229 D C 0.813 177.099 176.300 -0.023 0.000 1.224 229 D CA 0.735 54.782 54.000 0.078 0.000 0.894 229 D CB 1.169 42.047 40.800 0.130 0.000 1.127 229 D HN 0.537 nan 8.370 nan 0.000 0.487 230 S N 1.768 117.453 115.700 -0.025 0.000 3.110 230 S HA 0.057 4.442 4.470 -0.141 0.000 0.253 230 S C 0.616 175.168 174.600 -0.079 0.000 1.074 230 S CA -0.288 57.879 58.200 -0.055 0.000 1.201 230 S CB -0.988 62.195 63.200 -0.029 0.000 0.889 230 S HN 0.340 nan 8.310 nan 0.000 0.490 231 I N 1.573 122.076 120.570 -0.112 0.000 2.382 231 I HA 0.536 4.622 4.170 -0.141 0.000 0.285 231 I C -0.536 175.475 176.117 -0.176 0.000 1.007 231 I CA -0.960 60.271 61.300 -0.114 0.000 1.142 231 I CB 1.370 39.322 38.000 -0.079 0.000 1.289 231 I HN 0.206 nan 8.210 nan 0.000 0.453 232 I N 7.474 127.945 120.570 -0.165 0.000 2.447 232 I HA 0.560 4.646 4.170 -0.141 0.000 0.287 232 I C -1.166 174.842 176.117 -0.182 0.000 1.023 232 I CA -0.206 60.979 61.300 -0.192 0.000 1.083 232 I CB 1.199 39.089 38.000 -0.183 0.000 1.245 232 I HN 0.424 nan 8.210 nan 0.000 0.434 233 I N 7.671 128.115 120.570 -0.209 0.000 2.359 233 I HA 0.569 4.654 4.170 -0.141 0.000 0.284 233 I C 0.326 176.278 176.117 -0.275 0.000 1.018 233 I CA -0.529 60.634 61.300 -0.228 0.000 1.173 233 I CB 1.244 39.077 38.000 -0.278 0.000 1.326 233 I HN 0.809 nan 8.210 nan 0.000 0.462 234 G N 3.868 112.503 108.800 -0.275 0.000 2.557 234 G HA2 0.607 4.483 3.960 -0.141 0.000 0.310 234 G HA3 0.607 4.483 3.960 -0.141 0.000 0.310 234 G C -0.425 174.186 174.900 -0.480 0.000 1.328 234 G CA -0.600 44.281 45.100 -0.364 0.000 0.945 234 G HN 0.697 nan 8.290 nan 0.000 0.494 235 G N 0.405 109.018 108.800 -0.312 0.000 2.468 235 G HA2 0.667 4.542 3.960 -0.141 0.000 0.315 235 G HA3 0.667 4.542 3.960 -0.141 0.000 0.315 235 G C -0.051 174.703 174.900 -0.244 0.000 1.203 235 G CA -0.233 44.704 45.100 -0.271 0.000 0.962 235 G HN 0.876 nan 8.290 nan 0.000 0.476 236 G N 1.753 110.392 108.800 -0.268 0.000 2.612 236 G HA2 0.449 4.325 3.960 -0.141 0.000 0.298 236 G HA3 0.449 4.325 3.960 -0.141 0.000 0.298 236 G C 0.773 175.635 174.900 -0.064 0.000 1.336 236 G CA -0.713 44.442 45.100 0.093 0.000 0.953 236 G HN 0.351 nan 8.290 nan 0.000 0.482 237 M N 1.288 120.537 119.600 -0.586 0.000 2.134 237 M HA 0.008 4.403 4.480 -0.141 0.000 0.262 237 M C 2.813 178.339 176.300 -1.290 0.000 1.076 237 M CA 1.712 56.729 55.300 -0.472 0.000 1.143 237 M CB -1.173 31.217 32.600 -0.350 0.000 1.346 237 M HN 0.632 nan 8.290 nan 0.000 0.421 238 A N 0.525 121.903 122.820 -2.403 0.000 1.877 238 A HA -0.151 4.085 4.320 -0.141 0.000 0.216 238 A C 1.984 179.167 177.584 -0.667 0.000 1.186 238 A CA 1.459 51.917 52.037 -2.632 0.000 0.620 238 A CB -1.153 17.088 19.000 -1.265 0.000 0.822 238 A HN 0.364 nan 8.150 nan 0.000 0.443 239 F N 0.471 120.075 119.950 -0.576 0.000 2.087 239 F HA -0.233 4.210 4.527 -0.141 0.000 0.299 239 F C 2.789 178.533 175.800 -0.093 0.000 1.100 239 F CA 1.885 59.729 58.000 -0.260 0.000 1.226 239 F CB -1.296 37.547 39.000 -0.261 0.000 0.983 239 F HN 0.127 nan 8.300 nan 0.000 0.479 240 T N 0.382 115.041 114.554 0.174 0.000 2.699 240 T HA -0.208 4.058 4.350 -0.141 0.000 0.268 240 T C 1.858 176.750 174.700 0.321 0.000 1.036 240 T CA 1.611 63.860 62.100 0.249 0.000 1.147 240 T CB -0.648 68.418 68.868 0.329 0.000 0.862 240 T HN 0.203 nan 8.240 nan 0.000 0.446 241 F N 1.208 121.177 119.950 0.031 0.000 2.069 241 F HA -0.146 4.297 4.527 -0.141 0.000 0.298 241 F C 2.722 178.530 175.800 0.012 0.000 1.113 241 F CA 0.542 58.547 58.000 0.008 0.000 1.214 241 F CB -0.233 38.759 39.000 -0.014 0.000 0.978 241 F HN -0.012 nan 8.300 nan 0.000 0.474 242 K N 1.025 121.565 120.400 0.234 0.000 2.032 242 K HA -0.211 4.025 4.320 -0.141 0.000 0.209 242 K C 1.828 178.493 176.600 0.108 0.000 1.048 242 K CA 1.379 57.741 56.287 0.124 0.000 0.927 242 K CB -0.678 31.858 32.500 0.059 0.000 0.712 242 K HN 0.271 nan 8.250 nan 0.000 0.441 243 K N 1.019 121.492 120.400 0.122 0.000 2.009 243 K HA -0.161 4.075 4.320 -0.141 0.000 0.210 243 K C 1.891 178.538 176.600 0.078 0.000 1.049 243 K CA 2.097 58.440 56.287 0.094 0.000 0.929 243 K CB 0.074 32.633 32.500 0.098 0.000 0.714 243 K HN 0.086 nan 8.250 nan 0.000 0.440 244 V N -3.436 116.533 119.914 0.091 0.000 5.356 244 V HA 0.348 4.384 4.120 -0.141 0.000 0.145 244 V C 1.203 177.332 176.094 0.058 0.000 0.911 244 V CA 0.026 62.365 62.300 0.064 0.000 1.415 244 V CB 0.297 32.155 31.823 0.058 0.000 2.421 244 V HN 0.400 nan 8.190 nan 0.000 0.351 245 L N -1.084 120.165 121.223 0.045 0.000 1.238 245 L HA 0.157 4.413 4.340 -0.141 0.000 0.075 245 L C 1.908 178.755 176.870 -0.038 0.000 1.460 245 L CA 1.539 56.385 54.840 0.009 0.000 1.156 245 L CB -0.842 41.217 42.059 0.001 0.000 2.371 245 L HN 0.690 nan 8.230 nan 0.000 0.453 246 E N 0.323 120.506 120.200 -0.028 0.000 2.085 246 E HA -0.276 3.989 4.350 -0.141 0.000 0.194 246 E C 1.582 178.142 176.600 -0.067 0.000 0.994 246 E CA 1.790 58.162 56.400 -0.047 0.000 0.801 246 E CB -0.689 28.993 29.700 -0.030 0.000 0.743 246 E HN 0.606 nan 8.360 nan 0.000 0.453 247 N N 0.905 119.579 118.700 -0.043 0.000 2.036 247 N HA -0.219 4.437 4.740 -0.141 0.000 0.195 247 N C 1.958 177.409 175.510 -0.099 0.000 1.037 247 N CA 2.425 55.440 53.050 -0.059 0.000 0.855 247 N CB -0.826 37.660 38.487 -0.003 0.000 1.033 247 N HN 0.356 nan 8.380 nan 0.000 0.423 248 T N -0.399 114.072 114.554 -0.138 0.000 2.708 248 T HA -0.088 4.177 4.350 -0.141 0.000 0.266 248 T C 1.693 176.153 174.700 -0.400 0.000 1.037 248 T CA 1.731 63.536 62.100 -0.492 0.000 1.146 248 T CB -0.281 67.981 68.868 -1.011 0.000 0.865 248 T HN 0.343 nan 8.240 nan 0.000 0.435 249 E N 0.462 120.509 120.200 -0.255 0.000 2.023 249 E HA -0.087 4.179 4.350 -0.141 0.000 0.196 249 E C 2.209 178.729 176.600 -0.133 0.000 1.003 249 E CA 1.762 58.053 56.400 -0.182 0.000 0.809 249 E CB -0.316 29.315 29.700 -0.115 0.000 0.755 249 E HN 0.698 nan 8.360 nan 0.000 0.449 250 I N -0.624 119.885 120.570 -0.102 0.000 2.233 250 I HA -0.100 3.985 4.170 -0.141 0.000 0.243 250 I C 2.200 178.272 176.117 -0.075 0.000 1.093 250 I CA 1.739 62.994 61.300 -0.074 0.000 1.380 250 I CB -0.809 37.157 38.000 -0.057 0.000 1.067 250 I HN 0.156 nan 8.210 nan 0.000 0.413 251 G N 0.848 109.592 108.800 -0.094 0.000 2.681 251 G HA2 -0.347 3.529 3.960 -0.141 0.000 0.220 251 G HA3 -0.347 3.529 3.960 -0.141 0.000 0.220 251 G C 1.002 175.879 174.900 -0.040 0.000 1.210 251 G CA 1.853 46.910 45.100 -0.071 0.000 0.783 251 G HN 0.703 nan 8.290 nan 0.000 0.609 252 D N -4.010 116.335 120.400 -0.092 0.000 5.152 252 D HA -0.012 4.544 4.640 -0.141 0.000 0.297 252 D C 1.405 177.617 176.300 -0.147 0.000 1.890 252 D CA 0.706 54.671 54.000 -0.058 0.000 0.988 252 D CB -0.630 40.202 40.800 0.053 0.000 2.025 252 D HN 0.420 nan 8.370 nan 0.000 0.629 253 S N -0.485 115.153 115.700 -0.104 0.000 3.718 253 S HA 0.269 4.654 4.470 -0.141 0.000 0.238 253 S C -0.214 174.414 174.600 0.046 0.000 1.136 253 S CA -0.124 57.998 58.200 -0.130 0.000 0.950 253 S CB 1.201 64.387 63.200 -0.025 0.000 1.096 253 S HN 0.321 nan 8.310 nan 0.000 0.467 254 I N 1.770 122.509 120.570 0.281 0.000 2.530 254 I HA 0.761 4.846 4.170 -0.141 0.000 0.297 254 I C -0.231 176.310 176.117 0.707 0.000 1.011 254 I CA -1.874 59.703 61.300 0.463 0.000 1.107 254 I CB 1.690 39.845 38.000 0.258 0.000 1.285 254 I HN 0.369 nan 8.210 nan 0.000 0.436 255 F N 4.866 125.068 119.950 0.421 0.000 2.646 255 F HA 0.470 4.913 4.527 -0.140 0.000 0.162 255 F C -0.049 175.982 175.800 0.385 0.000 1.332 255 F CA 0.074 58.168 58.000 0.156 0.000 1.050 255 F CB -0.010 38.726 39.000 -0.440 0.000 1.822 255 F HN 0.386 nan 8.300 nan 0.000 0.490 256 D N 0.899 120.883 120.400 -0.692 0.000 2.373 256 D HA 0.215 4.771 4.640 -0.141 0.000 0.227 256 D C 0.601 176.865 176.300 -0.061 0.000 1.091 256 D CA 0.003 53.724 54.000 -0.465 0.000 0.840 256 D CB 1.537 41.914 40.800 -0.704 0.000 1.060 256 D HN 0.345 nan 8.370 nan 0.000 0.502 257 K N 2.109 122.499 120.400 -0.016 0.000 2.020 257 K HA -0.203 4.032 4.320 -0.141 0.000 0.212 257 K C 1.809 178.424 176.600 0.024 0.000 1.050 257 K CA 1.665 57.972 56.287 0.033 0.000 0.929 257 K CB -0.000 32.510 32.500 0.018 0.000 0.714 257 K HN 0.401 nan 8.250 nan 0.000 0.443 258 A N 1.103 123.923 122.820 0.001 0.000 1.877 258 A HA -0.135 4.100 4.320 -0.141 0.000 0.216 258 A C 2.361 179.950 177.584 0.009 0.000 1.186 258 A CA 1.500 53.539 52.037 0.004 0.000 0.620 258 A CB -0.912 18.085 19.000 -0.005 0.000 0.822 258 A HN 0.153 nan 8.150 nan 0.000 0.443 259 V N 0.265 120.185 119.914 0.009 0.000 2.546 259 V HA -0.222 3.814 4.120 -0.141 0.000 0.254 259 V C 2.404 178.503 176.094 0.008 0.000 1.076 259 V CA 2.311 64.631 62.300 0.033 0.000 1.087 259 V CB -1.013 30.878 31.823 0.113 0.000 0.674 259 V HN 0.615 nan 8.190 nan 0.000 0.470 260 G N 0.237 109.057 108.800 0.034 0.000 2.480 260 G HA2 -0.184 3.692 3.960 -0.141 0.000 0.216 260 G HA3 -0.184 3.692 3.960 -0.141 0.000 0.216 260 G C -0.133 174.757 174.900 -0.016 0.000 1.200 260 G CA 1.082 46.186 45.100 0.008 0.000 0.782 260 G HN 0.580 nan 8.290 nan 0.000 0.554 261 P HA -0.038 nan 4.420 nan 0.000 0.214 261 P C 1.565 178.862 177.300 -0.006 0.000 1.162 261 P CA 1.372 64.474 63.100 0.004 0.000 0.879 261 P CB -0.116 31.590 31.700 0.011 0.000 0.786 262 E N -0.133 120.063 120.200 -0.006 0.000 2.058 262 E HA -0.183 4.083 4.350 -0.141 0.000 0.194 262 E C 2.213 178.804 176.600 -0.014 0.000 0.997 262 E CA 1.105 57.503 56.400 -0.003 0.000 0.801 262 E CB -0.820 28.883 29.700 0.005 0.000 0.746 262 E HN 0.304 nan 8.360 nan 0.000 0.450 263 I N 0.455 120.992 120.570 -0.056 0.000 2.142 263 I HA -0.250 3.836 4.170 -0.141 0.000 0.240 263 I C 2.454 178.534 176.117 -0.061 0.000 1.078 263 I CA 1.787 63.018 61.300 -0.115 0.000 1.343 263 I CB -0.160 37.604 38.000 -0.395 0.000 1.046 263 I HN 0.001 nan 8.210 nan 0.000 0.405 264 A N 1.638 124.418 122.820 -0.067 0.000 1.883 264 A HA -0.239 3.996 4.320 -0.141 0.000 0.217 264 A C 2.331 179.922 177.584 0.012 0.000 1.186 264 A CA 2.294 54.323 52.037 -0.013 0.000 0.624 264 A CB -0.724 18.272 19.000 -0.006 0.000 0.822 264 A HN 0.619 nan 8.150 nan 0.000 0.444 265 K N -0.066 120.337 120.400 0.005 0.000 1.985 265 K HA -0.154 4.081 4.320 -0.141 0.000 0.210 265 K C 1.944 178.555 176.600 0.018 0.000 1.047 265 K CA 1.682 57.976 56.287 0.012 0.000 0.932 265 K CB -0.803 31.703 32.500 0.009 0.000 0.716 265 K HN 0.577 nan 8.250 nan 0.000 0.439 266 L N -0.762 120.474 121.223 0.021 0.000 2.042 266 L HA -0.087 4.169 4.340 -0.141 0.000 0.210 266 L C 2.527 179.418 176.870 0.035 0.000 1.076 266 L CA 1.598 56.454 54.840 0.028 0.000 0.749 266 L CB -0.816 41.264 42.059 0.036 0.000 0.893 266 L HN 0.056 nan 8.230 nan 0.000 0.432 267 M N -0.298 119.334 119.600 0.053 0.000 2.082 267 M HA -0.189 4.207 4.480 -0.141 0.000 0.258 267 M C 2.482 178.804 176.300 0.035 0.000 1.069 267 M CA 1.828 57.167 55.300 0.064 0.000 1.102 267 M CB -0.412 32.252 32.600 0.106 0.000 1.336 267 M HN 0.415 nan 8.290 nan 0.000 0.404 268 E N 0.546 120.763 120.200 0.030 0.000 2.038 268 E HA -0.210 4.055 4.350 -0.141 0.000 0.195 268 E C 1.835 178.443 176.600 0.014 0.000 1.000 268 E CA 1.469 57.882 56.400 0.020 0.000 0.803 268 E CB -0.515 29.196 29.700 0.018 0.000 0.750 268 E HN 0.551 nan 8.360 nan 0.000 0.448 269 K N 0.991 121.399 120.400 0.014 0.000 2.063 269 K HA -0.123 4.113 4.320 -0.141 0.000 0.208 269 K C 2.251 178.854 176.600 0.005 0.000 1.048 269 K CA 1.411 57.704 56.287 0.010 0.000 0.928 269 K CB -0.294 32.212 32.500 0.010 0.000 0.713 269 K HN 0.111 nan 8.250 nan 0.000 0.442 270 A N 2.035 124.858 122.820 0.004 0.000 1.892 270 A HA -0.285 3.950 4.320 -0.141 0.000 0.218 270 A C 2.110 179.688 177.584 -0.010 0.000 1.188 270 A CA 2.017 54.050 52.037 -0.008 0.000 0.631 270 A CB -0.533 18.460 19.000 -0.011 0.000 0.822 270 A HN 0.309 nan 8.150 nan 0.000 0.447 271 K N -0.362 120.036 120.400 -0.003 0.000 2.009 271 K HA -0.141 4.094 4.320 -0.141 0.000 0.210 271 K C 2.188 178.787 176.600 -0.002 0.000 1.049 271 K CA 1.496 57.781 56.287 -0.003 0.000 0.929 271 K CB -0.409 32.092 32.500 0.003 0.000 0.714 271 K HN 0.355 nan 8.250 nan 0.000 0.440 272 A N 1.617 124.438 122.820 0.002 0.000 1.858 272 A HA -0.163 4.073 4.320 -0.141 0.000 0.216 272 A C 2.046 179.632 177.584 0.003 0.000 1.190 272 A CA 1.605 53.644 52.037 0.003 0.000 0.617 272 A CB -0.449 18.555 19.000 0.006 0.000 0.827 272 A HN 0.206 nan 8.150 nan 0.000 0.443 273 K N -0.746 119.656 120.400 0.002 0.000 2.032 273 K HA -0.070 4.165 4.320 -0.141 0.000 0.209 273 K C 1.714 178.316 176.600 0.003 0.000 1.048 273 K CA 1.631 57.920 56.287 0.004 0.000 0.927 273 K CB -0.740 31.762 32.500 0.002 0.000 0.712 273 K HN 0.527 nan 8.250 nan 0.000 0.441 274 G N -1.826 106.971 108.800 -0.005 0.000 2.449 274 G HA2 0.297 4.172 3.960 -0.141 0.000 0.192 274 G HA3 0.297 4.172 3.960 -0.141 0.000 0.192 274 G C 0.787 175.681 174.900 -0.010 0.000 1.776 274 G CA 0.559 45.655 45.100 -0.007 0.000 0.699 274 G HN 0.128 nan 8.290 nan 0.000 0.745 275 V N -0.978 118.924 119.914 -0.019 0.000 6.013 275 V HA 0.231 4.267 4.120 -0.141 0.000 0.097 275 V C -1.371 174.708 176.094 -0.024 0.000 1.090 275 V CA 1.024 63.314 62.300 -0.017 0.000 0.655 275 V CB 0.503 32.318 31.823 -0.014 0.000 0.833 275 V HN 0.620 nan 8.190 nan 0.000 0.713 276 E N 1.068 121.247 120.200 -0.036 0.000 2.210 276 E HA 0.597 4.862 4.350 -0.141 0.000 0.266 276 E C -1.754 174.806 176.600 -0.066 0.000 0.883 276 E CA -0.446 55.928 56.400 -0.043 0.000 0.761 276 E CB 2.252 31.931 29.700 -0.036 0.000 1.156 276 E HN 0.225 nan 8.360 nan 0.000 0.412 277 V N 4.115 123.987 119.914 -0.070 0.000 2.384 277 V HA 0.258 4.294 4.120 -0.141 0.000 0.287 277 V C -0.060 175.972 176.094 -0.103 0.000 1.020 277 V CA -0.794 61.443 62.300 -0.105 0.000 0.850 277 V CB 1.464 33.219 31.823 -0.114 0.000 0.987 277 V HN 0.605 nan 8.190 nan 0.000 0.436 278 V N 5.986 125.837 119.914 -0.105 0.000 2.347 278 V HA 0.646 4.681 4.120 -0.141 0.000 0.280 278 V C -0.517 175.538 176.094 -0.065 0.000 1.021 278 V CA -0.316 61.947 62.300 -0.063 0.000 0.847 278 V CB 1.243 33.063 31.823 -0.005 0.000 0.990 278 V HN 0.586 nan 8.190 nan 0.000 0.444 279 L N 5.307 126.464 121.223 -0.110 0.000 2.421 279 L HA 0.660 4.915 4.340 -0.141 0.000 0.267 279 L C -1.300 175.444 176.870 -0.209 0.000 1.036 279 L CA -1.822 52.918 54.840 -0.168 0.000 0.829 279 L CB 1.351 43.298 42.059 -0.186 0.000 1.437 279 L HN 0.414 nan 8.230 nan 0.000 0.488 280 P HA 0.049 nan 4.420 nan 0.000 0.211 280 P C 0.709 177.844 177.300 -0.275 0.000 1.158 280 P CA 0.488 63.221 63.100 -0.611 0.000 0.704 280 P CB 0.503 31.276 31.700 -1.546 0.000 0.618 281 V N -3.398 116.519 119.914 0.004 0.000 0.347 281 V HA -0.130 3.905 4.120 -0.141 0.000 0.092 281 V C 0.004 176.336 176.094 0.396 0.000 2.850 281 V CA 1.307 63.797 62.300 0.318 0.000 3.870 281 V CB -1.534 30.341 31.823 0.086 0.000 1.113 281 V HN 0.630 nan 8.190 nan 0.000 1.173 282 D N -0.191 120.344 120.400 0.225 0.000 2.757 282 D HA 0.602 5.158 4.640 -0.141 0.000 0.249 282 D C -1.277 175.137 176.300 0.190 0.000 1.168 282 D CA -0.126 54.035 54.000 0.268 0.000 0.870 282 D CB 1.564 42.399 40.800 0.058 0.000 1.411 282 D HN 0.311 nan 8.370 nan 0.000 0.525 283 F N 2.659 122.592 119.950 -0.029 0.000 2.613 283 F HA 0.494 4.937 4.527 -0.141 0.000 0.310 283 F C 0.035 175.839 175.800 0.008 0.000 1.085 283 F CA -1.331 56.662 58.000 -0.012 0.000 0.945 283 F CB 2.063 41.065 39.000 0.002 0.000 1.298 283 F HN 0.093 nan 8.300 nan 0.000 0.455 284 I N 1.880 122.594 120.570 0.240 0.000 2.465 284 I HA 0.703 4.788 4.170 -0.141 0.000 0.291 284 I C -1.621 174.526 176.117 0.050 0.000 1.014 284 I CA -0.895 60.490 61.300 0.142 0.000 1.093 284 I CB 2.072 40.168 38.000 0.160 0.000 1.267 284 I HN 0.467 nan 8.210 nan 0.000 0.431 285 I N 4.488 125.060 120.570 0.004 0.000 2.686 285 I HA 0.852 4.937 4.170 -0.141 0.000 0.295 285 I C -1.001 175.077 176.117 -0.064 0.000 1.114 285 I CA -0.905 60.355 61.300 -0.067 0.000 1.038 285 I CB 2.041 40.047 38.000 0.009 0.000 1.238 285 I HN 0.871 nan 8.210 nan 0.000 0.420 286 A N 4.826 127.572 122.820 -0.123 0.000 2.422 286 A HA 0.559 4.795 4.320 -0.141 0.000 0.302 286 A C 0.460 178.086 177.584 0.070 0.000 1.041 286 A CA -0.346 51.706 52.037 0.026 0.000 0.708 286 A CB 0.895 19.983 19.000 0.147 0.000 1.257 286 A HN 0.827 nan 8.150 nan 0.000 0.414 287 D N 1.385 121.843 120.400 0.098 0.000 1.708 287 D HA -0.267 4.289 4.640 -0.141 0.000 0.603 287 D C 1.141 177.503 176.300 0.103 0.000 0.756 287 D CA 2.806 56.861 54.000 0.091 0.000 1.689 287 D CB -0.393 40.462 40.800 0.092 0.000 0.704 287 D HN 1.028 nan 8.370 nan 0.000 0.306 288 A N -1.413 121.483 122.820 0.126 0.000 2.250 288 A HA 0.384 4.620 4.320 -0.141 0.000 0.283 288 A C 1.262 178.976 177.584 0.217 0.000 1.206 288 A CA 0.336 52.468 52.037 0.157 0.000 0.840 288 A CB -0.341 18.746 19.000 0.146 0.000 1.220 288 A HN 0.510 nan 8.150 nan 0.000 0.505 289 F N -0.180 119.834 119.950 0.107 0.000 2.335 289 F HA 0.070 4.512 4.527 -0.141 0.000 0.296 289 F C 1.901 177.834 175.800 0.222 0.000 1.091 289 F CA 1.056 59.130 58.000 0.123 0.000 1.399 289 F CB -0.013 39.047 39.000 0.101 0.000 1.067 289 F HN 0.586 nan 8.300 nan 0.000 0.520 290 S N 1.003 116.715 115.700 0.021 0.000 2.873 290 S HA 0.196 4.582 4.470 -0.141 0.000 0.248 290 S C 0.221 174.975 174.600 0.256 0.000 1.454 290 S CA 0.176 58.413 58.200 0.060 0.000 1.067 290 S CB -0.205 63.059 63.200 0.107 0.000 0.785 290 S HN 0.446 nan 8.310 nan 0.000 0.472 291 A N 0.474 123.370 122.820 0.128 0.000 2.646 291 A HA 0.656 4.892 4.320 -0.141 0.000 0.312 291 A C -0.302 177.222 177.584 -0.100 0.000 1.245 291 A CA -0.085 51.983 52.037 0.053 0.000 0.755 291 A CB 0.561 19.316 19.000 -0.409 0.000 1.132 291 A HN 0.984 nan 8.150 nan 0.000 0.458 292 S N 1.083 116.860 115.700 0.128 0.000 2.680 292 S HA 0.594 4.979 4.470 -0.141 0.000 0.284 292 S C -0.473 174.232 174.600 0.174 0.000 1.055 292 S CA 0.548 58.776 58.200 0.046 0.000 0.849 292 S CB 0.499 63.702 63.200 0.004 0.000 1.068 292 S HN 2.546 nan 8.310 nan 0.000 0.453 293 A N 2.520 125.408 122.820 0.113 0.000 1.484 293 A HA -0.061 4.175 4.320 -0.141 0.000 0.189 293 A C -0.023 177.697 177.584 0.228 0.000 1.227 293 A CA 1.595 53.710 52.037 0.130 0.000 0.644 293 A CB -2.048 17.009 19.000 0.095 0.000 1.124 293 A HN 1.622 nan 8.150 nan 0.000 0.178 294 N N 0.863 119.708 118.700 0.242 0.000 2.242 294 N HA 0.794 5.449 4.740 -0.141 0.000 0.292 294 N C -0.698 174.924 175.510 0.187 0.000 1.125 294 N CA -0.011 53.230 53.050 0.318 0.000 0.783 294 N CB 1.910 40.773 38.487 0.628 0.000 1.558 294 N HN 0.462 nan 8.380 nan 0.000 0.472 295 T N 1.166 115.805 114.554 0.142 0.000 2.886 295 T HA 0.465 4.730 4.350 -0.141 0.000 0.292 295 T C -1.460 173.297 174.700 0.096 0.000 1.012 295 T CA -0.711 61.448 62.100 0.098 0.000 0.982 295 T CB 1.139 70.045 68.868 0.064 0.000 1.018 295 T HN 0.663 nan 8.240 nan 0.000 0.451 296 K N 0.753 121.208 120.400 0.092 0.000 2.507 296 K HA 0.817 5.052 4.320 -0.141 0.000 0.252 296 K C -1.009 175.633 176.600 0.069 0.000 0.943 296 K CA -0.581 55.763 56.287 0.094 0.000 0.808 296 K CB 2.261 34.825 32.500 0.107 0.000 1.142 296 K HN 0.503 nan 8.250 nan 0.000 0.426 297 T N 1.168 115.764 114.554 0.070 0.000 2.792 297 T HA 0.490 4.756 4.350 -0.141 0.000 0.303 297 T C -1.680 173.063 174.700 0.072 0.000 1.310 297 T CA -0.578 61.552 62.100 0.050 0.000 1.007 297 T CB 1.615 70.496 68.868 0.021 0.000 1.335 297 T HN 0.711 nan 8.240 nan 0.000 0.504 298 V N 1.130 121.078 119.914 0.056 0.000 2.417 298 V HA 0.852 4.888 4.120 -0.141 0.000 0.291 298 V C 0.483 176.598 176.094 0.036 0.000 1.024 298 V CA 0.318 62.671 62.300 0.088 0.000 0.861 298 V CB 0.106 31.970 31.823 0.068 0.000 0.985 298 V HN 1.214 nan 8.190 nan 0.000 0.436 299 T N 3.005 117.576 114.554 0.027 0.000 14.164 299 T HA -0.259 4.007 4.350 -0.141 0.000 0.419 299 T C 0.029 174.616 174.700 -0.187 0.000 1.441 299 T CA 1.123 63.168 62.100 -0.091 0.000 2.332 299 T CB -1.818 67.049 68.868 -0.002 0.000 2.758 299 T HN 1.086 nan 8.240 nan 0.000 0.250 300 D N 3.905 124.241 120.400 -0.107 0.000 2.730 300 D HA 0.342 4.897 4.640 -0.141 0.000 0.225 300 D C 0.589 176.836 176.300 -0.088 0.000 1.107 300 D CA 1.479 55.424 54.000 -0.093 0.000 0.837 300 D CB -0.056 40.713 40.800 -0.051 0.000 1.171 300 D HN 0.806 nan 8.370 nan 0.000 0.498 301 K N 1.349 121.695 120.400 -0.090 0.000 1.735 301 K HA -0.072 4.163 4.320 -0.141 0.000 1.049 301 K C -1.356 175.203 176.600 -0.070 0.000 0.760 301 K CA -0.060 56.188 56.287 -0.064 0.000 0.857 301 K CB -0.442 32.032 32.500 -0.044 0.000 3.476 301 K HN 0.629 nan 8.250 nan 0.000 0.109 302 E N 0.770 120.939 120.200 -0.052 0.000 2.415 302 E HA 0.674 4.939 4.350 -0.141 0.000 0.271 302 E C 0.067 176.659 176.600 -0.014 0.000 1.094 302 E CA -0.612 55.770 56.400 -0.030 0.000 0.881 302 E CB 1.775 31.453 29.700 -0.036 0.000 1.581 302 E HN 0.711 nan 8.360 nan 0.000 0.460 303 G N -0.092 108.713 108.800 0.008 0.000 2.272 303 G HA2 -0.047 3.829 3.960 -0.141 0.000 0.068 303 G HA3 -0.047 3.829 3.960 -0.141 0.000 0.068 303 G C 0.675 175.591 174.900 0.027 0.000 1.073 303 G CA -0.148 44.959 45.100 0.011 0.000 1.154 303 G HN 0.474 nan 8.290 nan 0.000 0.429 304 I N 2.313 122.895 120.570 0.020 0.000 3.016 304 I HA -0.159 3.927 4.170 -0.141 0.000 0.191 304 I C -0.991 175.148 176.117 0.037 0.000 0.870 304 I CA 2.047 63.362 61.300 0.025 0.000 1.180 304 I CB -1.586 36.427 38.000 0.021 0.000 0.901 304 I HN 0.274 nan 8.210 nan 0.000 0.345 305 P HA 0.154 nan 4.420 nan 0.000 0.240 305 P C -0.386 176.955 177.300 0.070 0.000 1.594 305 P CA 1.152 64.285 63.100 0.056 0.000 1.184 305 P CB -0.172 31.560 31.700 0.052 0.000 1.915 306 A N 0.664 123.530 122.820 0.077 0.000 4.258 306 A HA 0.590 4.825 4.320 -0.141 0.000 0.222 306 A C -0.014 177.635 177.584 0.107 0.000 0.977 306 A CA -0.083 52.020 52.037 0.111 0.000 0.613 306 A CB -0.546 18.524 19.000 0.118 0.000 1.827 306 A HN 0.639 nan 8.150 nan 0.000 0.921 307 G N -3.796 105.104 108.800 0.168 0.000 2.565 307 G HA2 0.331 4.206 3.960 -0.141 0.000 0.156 307 G HA3 0.331 4.206 3.960 -0.141 0.000 0.156 307 G C -0.172 174.964 174.900 0.393 0.000 1.074 307 G CA 0.632 45.845 45.100 0.189 0.000 0.804 307 G HN 2.271 nan 8.290 nan 0.000 0.496 308 W N -1.142 120.262 121.300 0.173 0.000 1.072 308 W HA 0.086 4.662 4.660 -0.141 0.000 0.138 308 W C 0.743 177.423 176.519 0.268 0.000 0.594 308 W CA 1.466 58.967 57.345 0.260 0.000 0.506 308 W CB -0.562 28.998 29.460 0.166 0.000 0.565 308 W HN 0.729 nan 8.180 nan 0.000 0.445 309 Q N -2.461 117.564 119.800 0.375 0.000 2.398 309 Q HA 0.020 4.276 4.340 -0.141 0.000 0.279 309 Q C 0.858 176.971 176.000 0.188 0.000 0.759 309 Q CA 0.460 56.396 55.803 0.221 0.000 1.030 309 Q CB -1.250 27.614 28.738 0.211 0.000 1.646 309 Q HN 0.105 nan 8.270 nan 0.000 0.444 310 G N -0.020 108.894 108.800 0.189 0.000 2.524 310 G HA2 0.401 4.276 3.960 -0.141 0.000 0.210 310 G HA3 0.401 4.276 3.960 -0.141 0.000 0.210 310 G C 0.990 175.968 174.900 0.129 0.000 1.187 310 G CA 1.398 46.589 45.100 0.153 0.000 0.825 310 G HN 0.319 nan 8.290 nan 0.000 0.558 311 L N -1.389 119.955 121.223 0.201 0.000 6.986 311 L HA -0.067 4.189 4.340 -0.141 0.000 0.053 311 L C -1.047 175.937 176.870 0.190 0.000 2.883 311 L CA 0.352 55.307 54.840 0.192 0.000 0.969 311 L CB -1.166 40.904 42.059 0.018 0.000 3.274 311 L HN 0.390 nan 8.230 nan 0.000 1.278 312 D N 1.672 122.160 120.400 0.148 0.000 2.304 312 D HA 0.102 4.657 4.640 -0.141 0.000 0.247 312 D C -0.145 176.249 176.300 0.157 0.000 1.089 312 D CA -0.153 53.976 54.000 0.214 0.000 0.910 312 D CB 1.271 42.256 40.800 0.309 0.000 1.199 312 D HN 0.400 nan 8.370 nan 0.000 0.426 313 N N 1.238 120.036 118.700 0.163 0.000 2.434 313 N HA 0.198 4.853 4.740 -0.141 0.000 0.268 313 N C 0.095 175.633 175.510 0.047 0.000 1.256 313 N CA 0.152 53.239 53.050 0.062 0.000 0.914 313 N CB 0.825 39.440 38.487 0.213 0.000 1.088 313 N HN 0.441 nan 8.380 nan 0.000 0.478 314 G N 3.384 112.165 108.800 -0.031 0.000 2.782 314 G HA2 0.268 4.143 3.960 -0.141 0.000 0.201 314 G HA3 0.268 4.143 3.960 -0.141 0.000 0.201 314 G C -1.519 173.353 174.900 -0.046 0.000 1.374 314 G CA -0.678 44.430 45.100 0.014 0.000 1.039 314 G HN 0.458 nan 8.290 nan 0.000 0.576 315 P HA -0.080 nan 4.420 nan 0.000 0.214 315 P C 1.495 178.739 177.300 -0.093 0.000 1.162 315 P CA 1.177 64.253 63.100 -0.039 0.000 0.879 315 P CB 0.189 31.883 31.700 -0.009 0.000 0.786 316 E N 0.269 120.409 120.200 -0.101 0.000 2.031 316 E HA -0.129 4.136 4.350 -0.141 0.000 0.193 316 E C 2.142 178.573 176.600 -0.282 0.000 0.994 316 E CA 1.600 57.915 56.400 -0.142 0.000 0.800 316 E CB -1.051 28.591 29.700 -0.098 0.000 0.752 316 E HN 0.048 nan 8.360 nan 0.000 0.447 317 S N 0.530 115.988 115.700 -0.404 0.000 2.359 317 S HA -0.221 4.164 4.470 -0.141 0.000 0.224 317 S C 1.979 176.035 174.600 -0.907 0.000 1.035 317 S CA 1.603 59.314 58.200 -0.815 0.000 1.018 317 S CB -0.360 62.385 63.200 -0.759 0.000 0.876 317 S HN 0.371 nan 8.310 nan 0.000 0.448 318 R N 1.467 121.716 120.500 -0.419 0.000 2.080 318 R HA -0.118 4.138 4.340 -0.141 0.000 0.236 318 R C 2.197 178.420 176.300 -0.128 0.000 1.137 318 R CA 1.843 57.834 56.100 -0.181 0.000 0.943 318 R CB -0.255 30.003 30.300 -0.071 0.000 0.846 318 R HN 0.220 nan 8.270 nan 0.000 0.431 319 K N 0.260 120.575 120.400 -0.141 0.000 2.002 319 K HA -0.129 4.107 4.320 -0.141 0.000 0.209 319 K C 2.106 178.662 176.600 -0.073 0.000 1.048 319 K CA 1.478 57.714 56.287 -0.086 0.000 0.930 319 K CB -0.297 32.155 32.500 -0.080 0.000 0.714 319 K HN 0.174 nan 8.250 nan 0.000 0.438 320 L N 0.950 122.093 121.223 -0.134 0.000 2.012 320 L HA -0.198 4.057 4.340 -0.141 0.000 0.210 320 L C 1.826 178.744 176.870 0.079 0.000 1.073 320 L CA 1.823 56.620 54.840 -0.070 0.000 0.748 320 L CB -1.067 40.910 42.059 -0.138 0.000 0.891 320 L HN 0.317 nan 8.230 nan 0.000 0.431 321 F N 0.335 120.218 119.950 -0.113 0.000 2.069 321 F HA -0.292 4.151 4.527 -0.141 0.000 0.298 321 F C 2.661 178.378 175.800 -0.139 0.000 1.113 321 F CA 0.847 58.765 58.000 -0.138 0.000 1.214 321 F CB -0.379 38.534 39.000 -0.145 0.000 0.978 321 F HN 0.277 nan 8.300 nan 0.000 0.474 322 A N 0.236 123.124 122.820 0.114 0.000 1.908 322 A HA -0.180 4.056 4.320 -0.141 0.000 0.218 322 A C 2.309 179.891 177.584 -0.005 0.000 1.181 322 A CA 1.749 53.792 52.037 0.010 0.000 0.627 322 A CB -1.180 17.815 19.000 -0.009 0.000 0.818 322 A HN 0.377 nan 8.150 nan 0.000 0.445 323 A N -0.962 121.862 122.820 0.006 0.000 1.851 323 A HA -0.148 4.087 4.320 -0.141 0.000 0.216 323 A C 2.339 179.917 177.584 -0.010 0.000 1.195 323 A CA 2.500 54.532 52.037 -0.008 0.000 0.622 323 A CB -1.461 17.531 19.000 -0.013 0.000 0.831 323 A HN 0.429 nan 8.150 nan 0.000 0.444 324 T N -0.333 114.221 114.554 -0.000 0.000 2.788 324 T HA -0.103 4.162 4.350 -0.141 0.000 0.268 324 T C 1.869 176.548 174.700 -0.036 0.000 1.044 324 T CA 1.360 63.450 62.100 -0.018 0.000 1.139 324 T CB -0.478 68.377 68.868 -0.021 0.000 0.867 324 T HN 0.144 nan 8.240 nan 0.000 0.454 325 V N 1.659 121.545 119.914 -0.047 0.000 2.278 325 V HA -0.158 3.877 4.120 -0.141 0.000 0.251 325 V C 1.677 177.740 176.094 -0.052 0.000 1.062 325 V CA 1.353 63.607 62.300 -0.076 0.000 1.038 325 V CB -0.965 30.802 31.823 -0.092 0.000 0.646 325 V HN 0.571 nan 8.190 nan 0.000 0.447 326 A N 0.729 123.527 122.820 -0.038 0.000 2.457 326 A HA 0.483 4.718 4.320 -0.141 0.000 0.298 326 A C 0.331 177.902 177.584 -0.022 0.000 1.288 326 A CA 0.263 52.283 52.037 -0.028 0.000 0.956 326 A CB -0.390 18.595 19.000 -0.025 0.000 1.135 326 A HN 0.565 nan 8.150 nan 0.000 0.535 327 K N 1.922 122.311 120.400 -0.018 0.000 1.941 327 K HA 0.208 4.443 4.320 -0.141 0.000 0.382 327 K C 0.520 177.118 176.600 -0.004 0.000 1.872 327 K CA 0.159 56.439 56.287 -0.011 0.000 1.028 327 K CB -0.730 31.762 32.500 -0.014 0.000 1.409 327 K HN 1.491 nan 8.250 nan 0.000 0.414 328 A N 1.556 124.375 122.820 -0.000 0.000 2.904 328 A HA -0.349 3.887 4.320 -0.141 0.000 0.371 328 A C 0.815 178.413 177.584 0.024 0.000 1.216 328 A CA 2.134 54.176 52.037 0.008 0.000 1.329 328 A CB -1.559 17.446 19.000 0.009 0.000 0.722 328 A HN 1.058 nan 8.150 nan 0.000 0.457 329 T N -2.654 111.924 114.554 0.041 0.000 0.541 329 T HA 0.032 4.298 4.350 -0.141 0.000 0.774 329 T C 0.130 174.892 174.700 0.103 0.000 0.992 329 T CA 1.480 63.633 62.100 0.088 0.000 4.077 329 T CB -1.078 67.841 68.868 0.085 0.000 2.303 329 T HN 2.341 nan 8.240 nan 0.000 0.398 330 V N 3.147 123.161 119.914 0.168 0.000 2.834 330 V HA 0.740 4.776 4.120 -0.141 0.000 0.301 330 V C 0.425 176.672 176.094 0.256 0.000 1.066 330 V CA -0.648 61.739 62.300 0.146 0.000 1.052 330 V CB 1.271 33.095 31.823 0.001 0.000 1.021 330 V HN 0.757 nan 8.190 nan 0.000 0.480 331 I N 3.994 124.673 120.570 0.182 0.000 2.410 331 I HA 0.452 4.537 4.170 -0.141 0.000 0.286 331 I C -1.021 175.221 176.117 0.207 0.000 1.009 331 I CA -0.381 61.008 61.300 0.148 0.000 1.111 331 I CB 1.667 39.680 38.000 0.021 0.000 1.262 331 I HN 0.476 nan 8.210 nan 0.000 0.443 332 L N 6.569 127.949 121.223 0.262 0.000 2.325 332 L HA 0.446 4.701 4.340 -0.141 0.000 0.281 332 L C -1.216 175.825 176.870 0.284 0.000 1.004 332 L CA -0.088 54.939 54.840 0.311 0.000 0.823 332 L CB 1.537 43.847 42.059 0.420 0.000 1.236 332 L HN 0.478 nan 8.230 nan 0.000 0.415 333 W N 4.798 126.124 121.300 0.045 0.000 2.475 333 W HA 0.382 4.958 4.660 -0.140 0.000 0.320 333 W C 0.315 176.835 176.519 0.001 0.000 1.022 333 W CA -1.028 56.306 57.345 -0.017 0.000 1.240 333 W CB 1.494 30.929 29.460 -0.041 0.000 1.328 333 W HN 0.673 nan 8.180 nan 0.000 0.439 334 N N 2.510 121.240 118.700 0.051 0.000 2.218 334 N HA 0.158 4.813 4.740 -0.141 0.000 0.231 334 N C 0.763 176.092 175.510 -0.301 0.000 1.036 334 N CA 0.516 53.516 53.050 -0.083 0.000 1.139 334 N CB -0.125 38.363 38.487 0.001 0.000 1.456 334 N HN 0.432 nan 8.380 nan 0.000 0.608 335 G N 0.670 109.350 108.800 -0.200 0.000 2.588 335 G HA2 0.433 4.309 3.960 -0.141 0.000 0.281 335 G HA3 0.433 4.309 3.960 -0.141 0.000 0.281 335 G C -2.504 172.215 174.900 -0.302 0.000 1.236 335 G CA -0.848 44.128 45.100 -0.206 0.000 0.969 335 G HN 0.340 nan 8.290 nan 0.000 0.504 336 P HA 0.130 nan 4.420 nan 0.000 0.269 336 P C -1.909 175.476 177.300 0.142 0.000 1.217 336 P CA -1.165 61.866 63.100 -0.116 0.000 0.783 336 P CB 0.433 32.290 31.700 0.261 0.000 0.898 337 P HA -0.069 nan 4.420 nan 0.000 0.221 337 P C 0.771 178.245 177.300 0.290 0.000 1.145 337 P CA 1.609 64.906 63.100 0.329 0.000 0.795 337 P CB -0.049 31.894 31.700 0.404 0.000 0.775 338 G N -2.060 106.927 108.800 0.312 0.000 2.498 338 G HA2 0.066 3.942 3.960 -0.141 0.000 0.181 338 G HA3 0.066 3.942 3.960 -0.141 0.000 0.181 338 G C -1.399 173.732 174.900 0.386 0.000 1.169 338 G CA -0.396 44.892 45.100 0.312 0.000 0.992 338 G HN -0.175 nan 8.290 nan 0.000 0.490 339 V N 2.691 122.825 119.914 0.366 0.000 2.242 339 V HA 0.256 4.292 4.120 -0.141 0.000 0.242 339 V C 1.256 177.536 176.094 0.311 0.000 1.240 339 V CA 0.637 63.123 62.300 0.310 0.000 1.211 339 V CB -1.066 30.937 31.823 0.299 0.000 1.338 339 V HN 0.598 nan 8.190 nan 0.000 0.499 340 F N 2.754 122.813 119.950 0.182 0.000 2.710 340 F HA 0.117 4.559 4.527 -0.141 0.000 0.298 340 F C 1.528 177.414 175.800 0.143 0.000 1.137 340 F CA 0.490 58.607 58.000 0.195 0.000 1.444 340 F CB 0.014 39.118 39.000 0.173 0.000 1.111 340 F HN 0.527 nan 8.300 nan 0.000 0.580 341 E N -0.502 119.297 120.200 -0.669 0.000 2.474 341 E HA 0.031 4.297 4.350 -0.141 0.000 0.195 341 E C -0.475 176.148 176.600 0.038 0.000 1.039 341 E CA -0.126 55.919 56.400 -0.592 0.000 0.881 341 E CB -0.176 29.035 29.700 -0.815 0.000 0.970 341 E HN 0.321 nan 8.360 nan 0.000 0.486 342 F N 2.834 122.697 119.950 -0.146 0.000 2.449 342 F HA 0.273 4.716 4.527 -0.140 0.000 0.344 342 F C 0.260 176.025 175.800 -0.058 0.000 1.180 342 F CA -1.876 56.070 58.000 -0.090 0.000 1.209 342 F CB 0.352 39.310 39.000 -0.070 0.000 1.440 342 F HN -0.177 nan 8.300 nan 0.000 0.526 343 E N 2.635 122.860 120.200 0.042 0.000 3.142 343 E HA -0.205 4.061 4.350 -0.141 0.000 0.276 343 E C 1.030 177.521 176.600 -0.182 0.000 0.887 343 E CA 1.150 57.533 56.400 -0.027 0.000 0.975 343 E CB 0.430 30.092 29.700 -0.063 0.000 0.937 343 E HN 0.715 nan 8.360 nan 0.000 0.516 344 K N 1.565 121.885 120.400 -0.133 0.000 2.614 344 K HA -0.183 4.052 4.320 -0.141 0.000 0.420 344 K C 0.436 176.991 176.600 -0.075 0.000 0.431 344 K CA 0.964 57.063 56.287 -0.313 0.000 1.854 344 K CB -1.295 30.709 32.500 -0.825 0.000 0.734 344 K HN 0.459 nan 8.250 nan 0.000 0.397 345 F N 0.779 120.795 119.950 0.111 0.000 2.850 345 F HA 0.502 4.944 4.527 -0.141 0.000 0.306 345 F C 0.066 175.982 175.800 0.194 0.000 1.162 345 F CA -0.133 57.958 58.000 0.152 0.000 1.327 345 F CB 1.878 40.971 39.000 0.155 0.000 0.953 345 F HN 0.148 nan 8.300 nan 0.000 0.507 346 A N 0.441 123.455 122.820 0.323 0.000 3.208 346 A HA 0.688 4.923 4.320 -0.141 0.000 0.252 346 A C -0.020 177.752 177.584 0.312 0.000 1.225 346 A CA 0.240 52.480 52.037 0.339 0.000 0.980 346 A CB -0.394 18.786 19.000 0.301 0.000 1.414 346 A HN 0.327 nan 8.150 nan 0.000 0.721 347 A N -0.064 122.909 122.820 0.255 0.000 1.878 347 A HA 0.569 4.804 4.320 -0.141 0.000 0.201 347 A C 1.964 179.614 177.584 0.110 0.000 1.831 347 A CA 1.358 53.497 52.037 0.170 0.000 1.050 347 A CB -0.873 18.199 19.000 0.119 0.000 1.063 347 A HN 1.525 nan 8.150 nan 0.000 0.588 348 G N 0.054 108.926 108.800 0.120 0.000 2.469 348 G HA2 -0.277 3.599 3.960 -0.141 0.000 0.220 348 G HA3 -0.277 3.599 3.960 -0.141 0.000 0.220 348 G C 1.734 176.694 174.900 0.101 0.000 1.136 348 G CA 2.566 47.716 45.100 0.083 0.000 0.759 348 G HN 0.778 nan 8.290 nan 0.000 0.562 349 T N 0.629 115.297 114.554 0.190 0.000 2.635 349 T HA -0.266 4.000 4.350 -0.141 0.000 0.267 349 T C 2.276 177.046 174.700 0.117 0.000 1.040 349 T CA 2.412 64.672 62.100 0.267 0.000 1.156 349 T CB -0.379 68.751 68.868 0.438 0.000 0.863 349 T HN 0.513 nan 8.240 nan 0.000 0.430 350 K N 0.941 121.244 120.400 -0.161 0.000 2.063 350 K HA -0.013 4.223 4.320 -0.141 0.000 0.208 350 K C 2.503 178.883 176.600 -0.367 0.000 1.048 350 K CA 1.546 57.308 56.287 -0.874 0.000 0.928 350 K CB -0.866 30.789 32.500 -1.408 0.000 0.713 350 K HN 0.437 nan 8.250 nan 0.000 0.442 351 A N 2.257 124.963 122.820 -0.190 0.000 1.892 351 A HA -0.198 4.037 4.320 -0.141 0.000 0.218 351 A C 2.232 179.758 177.584 -0.097 0.000 1.188 351 A CA 1.774 53.745 52.037 -0.109 0.000 0.631 351 A CB -0.921 18.053 19.000 -0.044 0.000 0.822 351 A HN 0.520 nan 8.150 nan 0.000 0.447 352 L N -0.551 120.630 121.223 -0.071 0.000 2.017 352 L HA -0.135 4.120 4.340 -0.141 0.000 0.208 352 L C 2.392 179.088 176.870 -0.289 0.000 1.073 352 L CA 2.225 56.976 54.840 -0.148 0.000 0.745 352 L CB -0.566 41.403 42.059 -0.150 0.000 0.894 352 L HN 0.541 nan 8.230 nan 0.000 0.432 353 L N 0.124 121.201 121.223 -0.243 0.000 2.043 353 L HA -0.300 3.956 4.340 -0.141 0.000 0.212 353 L C 2.349 179.159 176.870 -0.101 0.000 1.075 353 L CA 2.048 56.790 54.840 -0.163 0.000 0.752 353 L CB -0.554 41.650 42.059 0.241 0.000 0.891 353 L HN 0.406 nan 8.230 nan 0.000 0.432 354 D N -0.247 120.091 120.400 -0.102 0.000 2.092 354 D HA -0.206 4.349 4.640 -0.141 0.000 0.193 354 D C 2.058 178.318 176.300 -0.067 0.000 0.994 354 D CA 1.408 55.366 54.000 -0.069 0.000 0.828 354 D CB -0.130 40.622 40.800 -0.080 0.000 0.963 354 D HN 0.428 nan 8.370 nan 0.000 0.450 355 E N 0.855 121.001 120.200 -0.090 0.000 2.058 355 E HA -0.131 4.135 4.350 -0.141 0.000 0.194 355 E C 2.398 178.951 176.600 -0.080 0.000 0.997 355 E CA 0.376 56.730 56.400 -0.077 0.000 0.801 355 E CB -0.875 28.776 29.700 -0.082 0.000 0.746 355 E HN 0.214 nan 8.360 nan 0.000 0.450 356 V N 0.981 120.820 119.914 -0.125 0.000 2.252 356 V HA -0.246 3.790 4.120 -0.141 0.000 0.249 356 V C 2.341 178.406 176.094 -0.048 0.000 1.056 356 V CA 2.001 64.231 62.300 -0.116 0.000 1.022 356 V CB -0.490 31.206 31.823 -0.211 0.000 0.641 356 V HN 0.090 nan 8.190 nan 0.000 0.445 357 V N 0.865 120.761 119.914 -0.030 0.000 2.295 357 V HA -0.258 3.778 4.120 -0.141 0.000 0.246 357 V C 2.686 178.776 176.094 -0.007 0.000 1.049 357 V CA 2.651 64.952 62.300 0.002 0.000 1.024 357 V CB -0.860 30.978 31.823 0.024 0.000 0.648 357 V HN 0.713 nan 8.190 nan 0.000 0.447 358 K N -0.107 120.284 120.400 -0.016 0.000 2.032 358 K HA -0.208 4.028 4.320 -0.141 0.000 0.209 358 K C 2.317 178.909 176.600 -0.013 0.000 1.048 358 K CA 2.258 58.536 56.287 -0.015 0.000 0.927 358 K CB -0.372 32.115 32.500 -0.022 0.000 0.712 358 K HN 0.443 nan 8.250 nan 0.000 0.441 359 S N 0.821 116.509 115.700 -0.019 0.000 2.353 359 S HA -0.186 4.199 4.470 -0.141 0.000 0.222 359 S C 1.799 176.399 174.600 -0.001 0.000 1.035 359 S CA 1.689 59.881 58.200 -0.014 0.000 1.025 359 S CB -0.449 62.737 63.200 -0.022 0.000 0.902 359 S HN 0.661 nan 8.310 nan 0.000 0.440 360 S N 2.668 118.371 115.700 0.005 0.000 2.456 360 S HA -0.412 3.974 4.470 -0.141 0.000 0.359 360 S C 1.789 176.407 174.600 0.029 0.000 1.227 360 S CA 1.902 60.118 58.200 0.027 0.000 1.598 360 S CB -1.703 61.511 63.200 0.024 0.000 1.444 360 S HN 0.774 nan 8.310 nan 0.000 0.483 361 A N 4.531 127.362 122.820 0.018 0.000 1.904 361 A HA 0.421 4.656 4.320 -0.141 0.000 0.207 361 A C 1.845 179.432 177.584 0.006 0.000 1.231 361 A CA 1.610 53.655 52.037 0.013 0.000 0.655 361 A CB -1.653 17.351 19.000 0.006 0.000 0.875 361 A HN 1.777 nan 8.150 nan 0.000 0.478 362 A N -2.154 120.666 122.820 -0.000 0.000 2.557 362 A HA 0.393 4.629 4.320 -0.141 0.000 0.257 362 A C 1.914 179.496 177.584 -0.003 0.000 1.148 362 A CA 1.087 53.121 52.037 -0.004 0.000 0.850 362 A CB -1.418 17.577 19.000 -0.008 0.000 1.089 362 A HN 2.546 nan 8.150 nan 0.000 0.525 363 G N -0.126 108.670 108.800 -0.006 0.000 2.684 363 G HA2 -0.256 3.619 3.960 -0.141 0.000 0.332 363 G HA3 -0.256 3.619 3.960 -0.141 0.000 0.332 363 G C -0.009 174.892 174.900 0.002 0.000 1.306 363 G CA 1.246 46.343 45.100 -0.005 0.000 1.002 363 G HN 1.553 nan 8.290 nan 0.000 0.545 364 N N -0.966 117.740 118.700 0.010 0.000 2.484 364 N HA 0.552 5.207 4.740 -0.141 0.000 0.269 364 N C -0.174 175.362 175.510 0.044 0.000 1.237 364 N CA 0.117 53.178 53.050 0.019 0.000 0.838 364 N CB 1.544 40.040 38.487 0.014 0.000 1.593 364 N HN 1.126 nan 8.380 nan 0.000 0.485 365 T N -1.318 113.276 114.554 0.067 0.000 2.772 365 T HA 0.047 4.313 4.350 -0.141 0.000 0.268 365 T C -0.104 174.682 174.700 0.143 0.000 1.025 365 T CA -0.165 62.029 62.100 0.158 0.000 1.139 365 T CB -0.374 68.632 68.868 0.229 0.000 1.053 365 T HN 0.194 nan 8.240 nan 0.000 0.483 366 V N 5.436 125.432 119.914 0.136 0.000 2.407 366 V HA 0.445 4.480 4.120 -0.141 0.000 0.291 366 V C 0.299 176.457 176.094 0.107 0.000 1.018 366 V CA -0.888 61.476 62.300 0.106 0.000 0.842 366 V CB 1.233 33.093 31.823 0.063 0.000 0.996 366 V HN 0.885 nan 8.190 nan 0.000 0.426 367 I N 6.677 127.339 120.570 0.154 0.000 2.405 367 I HA 0.507 4.593 4.170 -0.141 0.000 0.280 367 I C -0.758 175.482 176.117 0.204 0.000 1.027 367 I CA -0.303 61.077 61.300 0.134 0.000 1.161 367 I CB 1.531 39.610 38.000 0.132 0.000 1.300 367 I HN 0.450 nan 8.210 nan 0.000 0.463 368 I N 5.430 126.097 120.570 0.162 0.000 2.468 368 I HA 0.835 4.921 4.170 -0.141 0.000 0.285 368 I C -0.773 175.371 176.117 0.045 0.000 1.039 368 I CA -0.077 61.331 61.300 0.180 0.000 1.074 368 I CB 1.535 39.726 38.000 0.318 0.000 1.228 368 I HN 0.632 nan 8.210 nan 0.000 0.436 369 G N 4.151 112.971 108.800 0.033 0.000 2.732 369 G HA2 0.696 4.572 3.960 -0.141 0.000 0.296 369 G HA3 0.696 4.572 3.960 -0.141 0.000 0.296 369 G C -0.796 174.096 174.900 -0.015 0.000 1.448 369 G CA 0.084 45.168 45.100 -0.027 0.000 0.911 369 G HN 1.126 nan 8.290 nan 0.000 0.528 370 G N -0.520 108.244 108.800 -0.059 0.000 3.091 370 G HA2 0.608 4.484 3.960 -0.141 0.000 0.137 370 G HA3 0.608 4.484 3.960 -0.141 0.000 0.137 370 G C 0.553 175.428 174.900 -0.041 0.000 1.180 370 G CA 1.181 46.259 45.100 -0.037 0.000 1.466 370 G HN 1.779 nan 8.290 nan 0.000 0.704 371 G N -0.098 108.665 108.800 -0.061 0.000 2.553 371 G HA2 0.294 4.169 3.960 -0.141 0.000 0.190 371 G HA3 0.294 4.169 3.960 -0.141 0.000 0.190 371 G C 0.792 175.661 174.900 -0.053 0.000 1.217 371 G CA 1.438 46.518 45.100 -0.033 0.000 0.654 371 G HN 0.384 nan 8.290 nan 0.000 0.727 372 D N 0.594 120.959 120.400 -0.059 0.000 2.092 372 D HA -0.079 4.476 4.640 -0.141 0.000 0.193 372 D C 2.445 178.484 176.300 -0.435 0.000 0.994 372 D CA 2.011 55.984 54.000 -0.045 0.000 0.828 372 D CB -0.319 40.463 40.800 -0.030 0.000 0.963 372 D HN 0.306 nan 8.370 nan 0.000 0.450 373 T N -0.482 113.747 114.554 -0.541 0.000 2.746 373 T HA -0.161 4.105 4.350 -0.141 0.000 0.267 373 T C 1.948 176.329 174.700 -0.532 0.000 1.039 373 T CA 1.741 63.359 62.100 -0.804 0.000 1.142 373 T CB -0.464 67.869 68.868 -0.892 0.000 0.866 373 T HN 0.152 nan 8.240 nan 0.000 0.444 374 A N 0.855 123.492 122.820 -0.304 0.000 1.892 374 A HA -0.146 4.089 4.320 -0.141 0.000 0.218 374 A C 2.610 180.115 177.584 -0.131 0.000 1.188 374 A CA 2.768 54.702 52.037 -0.173 0.000 0.631 374 A CB -1.510 17.430 19.000 -0.100 0.000 0.822 374 A HN 0.645 nan 8.150 nan 0.000 0.447 375 T N -0.192 114.311 114.554 -0.085 0.000 2.684 375 T HA -0.153 4.112 4.350 -0.141 0.000 0.267 375 T C 1.848 176.551 174.700 0.006 0.000 1.036 375 T CA 1.657 63.798 62.100 0.068 0.000 1.148 375 T CB -0.762 68.351 68.868 0.409 0.000 0.863 375 T HN 0.184 nan 8.240 nan 0.000 0.436 376 V N 2.055 121.766 119.914 -0.338 0.000 2.287 376 V HA -0.214 3.822 4.120 -0.141 0.000 0.248 376 V C 2.999 179.014 176.094 -0.131 0.000 1.053 376 V CA 1.789 63.834 62.300 -0.424 0.000 1.027 376 V CB -1.437 29.903 31.823 -0.804 0.000 0.646 376 V HN 0.585 nan 8.190 nan 0.000 0.447 377 A N -0.383 122.355 122.820 -0.136 0.000 1.865 377 A HA -0.282 3.954 4.320 -0.141 0.000 0.217 377 A C 2.377 179.968 177.584 0.011 0.000 1.191 377 A CA 2.325 54.355 52.037 -0.010 0.000 0.623 377 A CB -0.556 18.408 19.000 -0.059 0.000 0.826 377 A HN 0.503 nan 8.150 nan 0.000 0.444 378 K N -0.385 119.998 120.400 -0.028 0.000 2.026 378 K HA -0.208 4.028 4.320 -0.141 0.000 0.208 378 K C 2.243 178.837 176.600 -0.009 0.000 1.048 378 K CA 1.939 58.218 56.287 -0.014 0.000 0.929 378 K CB -0.195 32.295 32.500 -0.018 0.000 0.713 378 K HN 0.425 nan 8.250 nan 0.000 0.439 379 K N -0.491 119.876 120.400 -0.055 0.000 2.002 379 K HA -0.186 4.049 4.320 -0.141 0.000 0.209 379 K C 2.151 178.706 176.600 -0.075 0.000 1.048 379 K CA 1.739 57.953 56.287 -0.120 0.000 0.930 379 K CB -0.214 32.132 32.500 -0.256 0.000 0.714 379 K HN 0.102 nan 8.250 nan 0.000 0.438 380 Y N -0.377 119.983 120.300 0.099 0.000 2.181 380 Y HA 0.079 4.545 4.550 -0.140 0.000 0.288 380 Y C 1.090 177.025 175.900 0.059 0.000 1.146 380 Y CA 1.117 59.270 58.100 0.089 0.000 1.164 380 Y CB -0.376 38.153 38.460 0.115 0.000 0.982 380 Y HN 0.328 nan 8.280 nan 0.000 0.515 381 G N -0.770 108.143 108.800 0.188 0.000 3.224 381 G HA2 -0.115 3.761 3.960 -0.141 0.000 0.684 381 G HA3 -0.115 3.761 3.960 -0.141 0.000 0.684 381 G C 0.474 175.429 174.900 0.091 0.000 1.180 381 G CA -0.131 45.031 45.100 0.104 0.000 1.099 381 G HN 0.209 nan 8.290 nan 0.000 0.476 382 V N 2.628 122.575 119.914 0.055 0.000 2.277 382 V HA -0.179 3.857 4.120 -0.141 0.000 0.255 382 V C 2.305 178.415 176.094 0.026 0.000 1.074 382 V CA 4.106 66.427 62.300 0.035 0.000 1.058 382 V CB -0.586 31.230 31.823 -0.011 0.000 0.656 382 V HN 2.655 nan 8.190 nan 0.000 0.449 383 T N 0.569 115.133 114.554 0.016 0.000 1.861 383 T HA -0.276 3.990 4.350 -0.141 0.000 0.607 383 T C 0.438 175.138 174.700 -0.000 0.000 0.930 383 T CA 1.220 63.325 62.100 0.008 0.000 3.333 383 T CB -1.336 67.544 68.868 0.020 0.000 1.727 383 T HN 0.937 nan 8.240 nan 0.000 0.336 384 D N 1.741 122.131 120.400 -0.017 0.000 2.202 384 D HA -0.212 4.343 4.640 -0.141 0.000 0.165 384 D C 1.225 177.501 176.300 -0.040 0.000 1.170 384 D CA 1.801 55.785 54.000 -0.027 0.000 1.110 384 D CB -1.201 39.590 40.800 -0.016 0.000 1.160 384 D HN 0.937 nan 8.370 nan 0.000 0.496 385 K N -0.553 119.829 120.400 -0.030 0.000 6.031 385 K HA -0.327 3.909 4.320 -0.141 0.000 0.388 385 K C 0.556 177.128 176.600 -0.047 0.000 0.631 385 K CA 2.205 58.468 56.287 -0.041 0.000 1.503 385 K CB -2.045 30.400 32.500 -0.092 0.000 1.374 385 K HN 0.506 nan 8.250 nan 0.000 0.732 386 I N 0.239 120.772 120.570 -0.062 0.000 3.704 386 I HA -0.269 3.817 4.170 -0.141 0.000 0.126 386 I C 0.364 176.453 176.117 -0.046 0.000 1.017 386 I CA 1.386 62.657 61.300 -0.048 0.000 2.740 386 I CB -1.873 36.124 38.000 -0.005 0.000 1.302 386 I HN 0.531 nan 8.210 nan 0.000 0.342 387 S N 0.538 116.137 115.700 -0.168 0.000 3.832 387 S HA 0.176 4.562 4.470 -0.141 0.000 0.270 387 S C -1.265 173.063 174.600 -0.455 0.000 1.177 387 S CA -0.180 57.859 58.200 -0.270 0.000 1.797 387 S CB 0.032 63.228 63.200 -0.007 0.000 1.476 387 S HN 0.818 nan 8.310 nan 0.000 0.268 388 H N 0.495 119.324 119.070 -0.403 0.000 2.547 388 H HA 0.694 5.166 4.556 -0.141 0.000 0.342 388 H C -1.260 173.896 175.328 -0.287 0.000 1.048 388 H CA -0.094 55.688 56.048 -0.442 0.000 1.204 388 H CB 1.604 31.017 29.762 -0.581 0.000 1.493 388 H HN 0.275 nan 8.280 nan 0.000 0.511 389 V N 4.399 124.009 119.914 -0.506 0.000 2.294 389 V HA 0.097 4.132 4.120 -0.141 0.000 0.272 389 V C 0.542 176.423 176.094 -0.355 0.000 1.027 389 V CA 0.041 62.162 62.300 -0.299 0.000 0.823 389 V CB 1.219 32.883 31.823 -0.263 0.000 1.030 389 V HN 0.870 nan 8.190 nan 0.000 0.457 390 S N 4.187 119.829 115.700 -0.096 0.000 2.768 390 S HA 0.052 4.438 4.470 -0.141 0.000 0.246 390 S C 1.004 175.566 174.600 -0.063 0.000 1.006 390 S CA 0.537 58.740 58.200 0.006 0.000 1.075 390 S CB -0.695 62.610 63.200 0.174 0.000 0.786 390 S HN 1.064 nan 8.310 nan 0.000 0.468 391 T N 1.053 115.538 114.554 -0.116 0.000 2.334 391 T HA -0.080 4.186 4.350 -0.141 0.000 0.355 391 T C 0.872 175.590 174.700 0.031 0.000 0.908 391 T CA 1.704 63.766 62.100 -0.063 0.000 1.218 391 T CB -0.781 68.030 68.868 -0.095 0.000 1.070 391 T HN 1.639 nan 8.240 nan 0.000 0.452 392 G N 1.395 110.258 108.800 0.104 0.000 2.385 392 G HA2 0.003 3.878 3.960 -0.141 0.000 0.294 392 G HA3 0.003 3.878 3.960 -0.141 0.000 0.294 392 G C 1.124 176.107 174.900 0.139 0.000 1.070 392 G CA 0.576 45.793 45.100 0.195 0.000 1.172 392 G HN 1.644 nan 8.290 nan 0.000 0.516 393 G N 0.564 109.408 108.800 0.073 0.000 2.529 393 G HA2 0.024 3.900 3.960 -0.141 0.000 0.219 393 G HA3 0.024 3.900 3.960 -0.141 0.000 0.219 393 G C 1.858 176.787 174.900 0.048 0.000 1.177 393 G CA 1.854 46.981 45.100 0.045 0.000 0.773 393 G HN 1.577 nan 8.290 nan 0.000 0.573 394 G N 0.845 109.659 108.800 0.024 0.000 2.424 394 G HA2 0.123 3.998 3.960 -0.141 0.000 0.214 394 G HA3 0.123 3.998 3.960 -0.141 0.000 0.214 394 G C 2.122 176.994 174.900 -0.048 0.000 1.202 394 G CA 1.569 46.663 45.100 -0.010 0.000 0.793 394 G HN 0.690 nan 8.290 nan 0.000 0.534 395 A N 1.134 123.884 122.820 -0.116 0.000 1.883 395 A HA -0.112 4.123 4.320 -0.141 0.000 0.217 395 A C 2.739 180.292 177.584 -0.051 0.000 1.186 395 A CA 2.903 54.758 52.037 -0.303 0.000 0.624 395 A CB -1.022 17.694 19.000 -0.474 0.000 0.822 395 A HN 0.765 nan 8.150 nan 0.000 0.444 396 S N 0.260 116.095 115.700 0.226 0.000 2.359 396 S HA -0.212 4.173 4.470 -0.141 0.000 0.224 396 S C 2.093 176.728 174.600 0.057 0.000 1.035 396 S CA 1.666 60.116 58.200 0.417 0.000 1.018 396 S CB -0.819 62.730 63.200 0.581 0.000 0.876 396 S HN 0.835 nan 8.310 nan 0.000 0.448 397 L N 1.324 122.572 121.223 0.042 0.000 1.989 397 L HA -0.148 4.107 4.340 -0.141 0.000 0.211 397 L C 2.651 179.487 176.870 -0.057 0.000 1.071 397 L CA 2.754 57.584 54.840 -0.018 0.000 0.749 397 L CB -1.232 40.832 42.059 0.009 0.000 0.890 397 L HN 0.657 nan 8.230 nan 0.000 0.431 398 E N 0.662 120.831 120.200 -0.051 0.000 2.097 398 E HA -0.312 3.953 4.350 -0.141 0.000 0.196 398 E C 2.448 179.002 176.600 -0.076 0.000 1.000 398 E CA 2.077 58.445 56.400 -0.053 0.000 0.804 398 E CB -0.574 29.093 29.700 -0.055 0.000 0.740 398 E HN 0.687 nan 8.360 nan 0.000 0.454 399 L N 0.608 121.772 121.223 -0.099 0.000 2.012 399 L HA -0.184 4.071 4.340 -0.141 0.000 0.210 399 L C 2.524 179.271 176.870 -0.205 0.000 1.073 399 L CA 1.744 56.502 54.840 -0.136 0.000 0.748 399 L CB -0.520 41.456 42.059 -0.138 0.000 0.891 399 L HN 0.428 nan 8.230 nan 0.000 0.431 400 L N 0.644 121.697 121.223 -0.282 0.000 2.043 400 L HA -0.302 3.954 4.340 -0.141 0.000 0.212 400 L C 2.762 179.518 176.870 -0.189 0.000 1.075 400 L CA 2.117 56.708 54.840 -0.416 0.000 0.752 400 L CB -0.364 41.526 42.059 -0.281 0.000 0.891 400 L HN 0.500 nan 8.230 nan 0.000 0.432 401 E N -0.785 119.348 120.200 -0.112 0.000 2.070 401 E HA -0.235 4.030 4.350 -0.141 0.000 0.197 401 E C 1.503 178.080 176.600 -0.039 0.000 1.004 401 E CA 1.566 57.936 56.400 -0.050 0.000 0.805 401 E CB -0.095 29.582 29.700 -0.038 0.000 0.744 401 E HN 0.585 nan 8.360 nan 0.000 0.451 402 G N 0.796 109.564 108.800 -0.054 0.000 2.425 402 G HA2 -0.204 3.671 3.960 -0.141 0.000 0.177 402 G HA3 -0.204 3.671 3.960 -0.141 0.000 0.177 402 G C 0.210 175.093 174.900 -0.028 0.000 0.999 402 G CA 0.090 45.169 45.100 -0.035 0.000 0.723 402 G HN 0.353 nan 8.290 nan 0.000 0.491 403 K N 0.731 121.112 120.400 -0.032 0.000 2.323 403 K HA 0.191 4.427 4.320 -0.141 0.000 0.259 403 K C 1.577 178.163 176.600 -0.023 0.000 0.993 403 K CA 1.063 57.336 56.287 -0.023 0.000 0.866 403 K CB 0.168 32.653 32.500 -0.024 0.000 0.997 403 K HN 0.253 nan 8.250 nan 0.000 0.524 404 E N 0.133 120.324 120.200 -0.015 0.000 2.106 404 E HA -0.081 4.184 4.350 -0.141 0.000 0.192 404 E C -0.458 176.132 176.600 -0.017 0.000 0.984 404 E CA 0.594 56.989 56.400 -0.009 0.000 0.806 404 E CB -0.052 29.648 29.700 0.001 0.000 0.750 404 E HN 0.338 nan 8.360 nan 0.000 0.458 405 L N -0.385 120.821 121.223 -0.029 0.000 2.629 405 L HA -0.152 4.103 4.340 -0.141 0.000 0.595 405 L C -2.004 174.844 176.870 -0.037 0.000 1.000 405 L CA -0.122 54.688 54.840 -0.050 0.000 1.304 405 L CB -0.479 41.532 42.059 -0.081 0.000 1.841 405 L HN 0.025 nan 8.230 nan 0.000 0.901 406 P HA -0.089 nan 4.420 nan 0.000 0.213 406 P C 1.484 178.755 177.300 -0.049 0.000 1.170 406 P CA 1.994 65.059 63.100 -0.059 0.000 0.893 406 P CB 0.091 31.719 31.700 -0.121 0.000 0.784 407 G N -0.029 108.718 108.800 -0.088 0.000 2.446 407 G HA2 -0.236 3.640 3.960 -0.141 0.000 0.217 407 G HA3 -0.236 3.640 3.960 -0.141 0.000 0.217 407 G C 1.792 176.732 174.900 0.067 0.000 1.168 407 G CA 0.824 45.898 45.100 -0.043 0.000 0.771 407 G HN 0.157 nan 8.290 nan 0.000 0.551 408 V N 1.595 121.515 119.914 0.009 0.000 2.287 408 V HA -0.205 3.831 4.120 -0.141 0.000 0.248 408 V C 3.363 179.505 176.094 0.080 0.000 1.053 408 V CA 2.234 64.549 62.300 0.026 0.000 1.027 408 V CB -0.862 30.945 31.823 -0.026 0.000 0.646 408 V HN 0.501 nan 8.190 nan 0.000 0.447 409 A N -1.067 121.808 122.820 0.092 0.000 1.908 409 A HA -0.275 3.961 4.320 -0.141 0.000 0.218 409 A C 2.154 179.857 177.584 0.198 0.000 1.181 409 A CA 2.140 54.249 52.037 0.120 0.000 0.627 409 A CB -0.878 18.194 19.000 0.120 0.000 0.818 409 A HN 0.522 nan 8.150 nan 0.000 0.445 410 F N -0.581 119.392 119.950 0.038 0.000 2.120 410 F HA -0.125 4.319 4.527 -0.138 0.000 0.300 410 F C 0.655 176.496 175.800 0.067 0.000 1.095 410 F CA 0.103 58.150 58.000 0.077 0.000 1.249 410 F CB -0.082 39.006 39.000 0.147 0.000 0.995 410 F HN 0.092 nan 8.300 nan 0.000 0.480 411 L N -0.625 120.711 121.223 0.189 0.000 2.456 411 L HA -0.009 4.246 4.340 -0.141 0.000 0.272 411 L C 1.003 177.887 176.870 0.024 0.000 1.189 411 L CA 0.798 55.672 54.840 0.056 0.000 0.846 411 L CB 1.300 43.376 42.059 0.028 0.000 1.111 411 L HN -0.052 nan 8.230 nan 0.000 0.475 412 S N 1.193 116.890 115.700 -0.006 0.000 3.472 412 S HA 0.334 4.719 4.470 -0.141 0.000 0.247 412 S C 0.140 174.736 174.600 -0.007 0.000 1.084 412 S CA 0.192 58.387 58.200 -0.009 0.000 0.795 412 S CB 0.233 63.418 63.200 -0.025 0.000 0.892 412 S HN 0.742 nan 8.310 nan 0.000 0.513 413 E N 0.758 120.949 120.200 -0.014 0.000 2.397 413 E HA 0.063 4.328 4.350 -0.141 0.000 0.194 413 E C -1.295 175.299 176.600 -0.011 0.000 1.086 413 E CA -0.019 56.376 56.400 -0.009 0.000 0.901 413 E CB 0.109 29.808 29.700 -0.003 0.000 0.882 413 E HN 0.479 nan 8.360 nan 0.000 0.428 414 K N 1.673 122.060 120.400 -0.020 0.000 7.314 414 K HA -0.237 3.999 4.320 -0.141 0.000 0.694 414 K C -1.386 175.209 176.600 -0.008 0.000 2.568 414 K CA 1.331 57.610 56.287 -0.013 0.000 1.889 414 K CB -0.018 32.481 32.500 -0.001 0.000 2.060 414 K HN 0.249 nan 8.250 nan 0.000 0.284 415 K N 0.000 120.396 120.400 -0.007 0.000 2.780 415 K HA 0.000 4.236 4.320 -0.141 0.000 0.191 415 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 415 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 415 K HN 0.000 nan 8.250 nan 0.000 0.543