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 2wpe_1_D DATA FIRST_RESID -2 DATA SEQUENCE GSHMSKAFDL VVIGAGSGGL EAGWNAATLY GKRVAVVDVQ TSHGPPFYAA DATA SEQUENCE LGGTcVNVGc VPKKLMVTGA QYMDHLRESA GFGWEFDGSS VKANWKKLIA DATA SEQUENCE AKNEAVLDIN KSYEGMFNDT EGLDFFLGWG SLESKNVVVV RETADPKSAV DATA SEQUENCE KERLQADHIL LATGSWPQMP AIPGIEHCIS SNEAFYLPEP PRRVLTVGGG DATA SEQUENCE FISVEFAGIF NAYKPPGGKV TLCYRNNLIL RGFDETIREE VTKQLTANGI DATA SEQUENCE EIMTNENPAK VSLNTDGSKH VTFESGKTLD VDVVMMAIGR IPRTNDLQLG DATA SEQUENCE NVGVKLTPKG GVQVDEFSRT NVPNIYAIGD ITDRLMLTPV AINEGAALVD DATA SEQUENCE TVFGNKPRKT DHTRVASAVF SIPPIGTCGL IEEVAAKEFE KVAVYMSSFT DATA SEQUENCE PLMHNISGSK YKKFVAKIVT NHSDGTVLGV HLLGDGAPEI IQAVGVCLRL DATA SEQUENCE NAKISDFYNT IGVHPTSAEE LCSMRTPSYY YVKGEKMEK 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -2 G C 0.000 174.940 174.900 0.066 0.000 0.946 -2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 -1 S N -0.643 115.065 115.700 0.014 0.000 2.632 -1 S HA 0.747 5.213 4.470 -0.007 0.000 0.267 -1 S C -0.209 174.390 174.600 -0.003 0.000 1.276 -1 S CA -0.131 58.025 58.200 -0.074 0.000 0.998 -1 S CB 0.849 63.995 63.200 -0.089 0.000 0.953 -1 S HN 0.944 nan 8.310 nan 0.000 0.547 0 H N -1.821 117.249 119.070 -0.000 0.000 2.990 0 H HA 0.557 5.109 4.556 -0.007 0.000 0.343 0 H C -1.162 174.165 175.328 -0.002 0.000 1.270 0 H CA -1.122 54.926 56.048 0.000 0.000 1.118 0 H CB 0.429 30.193 29.762 0.004 0.000 1.861 0 H HN 0.387 nan 8.280 nan 0.000 0.544 1 M N 1.476 121.152 119.600 0.127 0.000 2.211 1 M HA 0.269 4.745 4.480 -0.007 0.000 0.356 1 M C -0.165 176.170 176.300 0.057 0.000 1.216 1 M CA -0.310 55.020 55.300 0.049 0.000 1.134 1 M CB 1.409 34.030 32.600 0.034 0.000 1.564 1 M HN 0.641 nan 8.290 nan 0.000 0.463 2 S N 2.617 118.324 115.700 0.013 0.000 2.572 2 S HA 0.127 4.593 4.470 -0.007 0.000 0.279 2 S C -0.077 174.529 174.600 0.010 0.000 1.341 2 S CA -0.409 57.801 58.200 0.018 0.000 1.043 2 S CB 0.421 63.620 63.200 -0.002 0.000 0.887 2 S HN 0.433 nan 8.310 nan 0.000 0.516 3 K N 1.840 122.263 120.400 0.039 0.000 2.484 3 K HA 0.286 4.602 4.320 -0.007 0.000 0.280 3 K C -0.100 176.417 176.600 -0.138 0.000 1.013 3 K CA 0.031 56.309 56.287 -0.015 0.000 1.029 3 K CB 0.268 32.890 32.500 0.202 0.000 0.902 3 K HN 0.570 nan 8.250 nan 0.000 0.481 4 A N 3.454 125.993 122.820 -0.469 0.000 2.350 4 A HA 0.782 5.098 4.320 -0.007 0.000 0.324 4 A C -1.184 175.900 177.584 -0.832 0.000 1.118 4 A CA -0.695 51.109 52.037 -0.389 0.000 0.783 4 A CB 0.551 19.435 19.000 -0.192 0.000 1.236 4 A HN 0.550 nan 8.150 nan 0.000 0.457 5 F N 0.109 120.086 119.950 0.045 0.000 2.601 5 F HA 0.327 4.850 4.527 -0.007 0.000 0.309 5 F C 0.789 176.643 175.800 0.091 0.000 1.089 5 F CA -0.717 57.322 58.000 0.066 0.000 0.940 5 F CB 2.015 41.063 39.000 0.079 0.000 1.273 5 F HN 0.664 nan 8.300 nan 0.000 0.450 6 D N 0.731 121.280 120.400 0.250 0.000 2.144 6 D HA -0.081 4.555 4.640 -0.007 0.000 0.199 6 D C 0.065 176.622 176.300 0.429 0.000 0.984 6 D CA 1.770 55.937 54.000 0.278 0.000 0.834 6 D CB 0.414 41.247 40.800 0.055 0.000 0.955 6 D HN 0.152 nan 8.370 nan 0.000 0.465 7 L N 0.552 121.980 121.223 0.341 0.000 2.470 7 L HA 0.295 4.631 4.340 -0.007 0.000 0.268 7 L C -1.350 175.649 176.870 0.216 0.000 0.964 7 L CA -0.624 54.424 54.840 0.346 0.000 0.839 7 L CB 2.396 44.622 42.059 0.279 0.000 1.276 7 L HN -0.362 nan 8.230 nan 0.000 0.403 8 V N 5.506 125.526 119.914 0.176 0.000 2.417 8 V HA 0.569 4.685 4.120 -0.007 0.000 0.291 8 V C -0.445 175.693 176.094 0.074 0.000 1.024 8 V CA -0.700 61.613 62.300 0.022 0.000 0.861 8 V CB 1.824 33.621 31.823 -0.043 0.000 0.985 8 V HN 0.503 nan 8.190 nan 0.000 0.436 9 V N 6.441 126.384 119.914 0.048 0.000 2.370 9 V HA 0.465 4.581 4.120 -0.007 0.000 0.283 9 V C -0.046 176.070 176.094 0.037 0.000 1.023 9 V CA -0.373 61.978 62.300 0.085 0.000 0.857 9 V CB 1.549 33.447 31.823 0.125 0.000 0.985 9 V HN 0.671 nan 8.190 nan 0.000 0.443 10 I N 4.683 125.275 120.570 0.036 0.000 2.297 10 I HA 0.685 4.851 4.170 -0.007 0.000 0.291 10 I C 0.744 176.874 176.117 0.021 0.000 1.033 10 I CA -0.050 61.249 61.300 -0.002 0.000 1.253 10 I CB 1.137 39.131 38.000 -0.010 0.000 1.396 10 I HN 0.869 nan 8.210 nan 0.000 0.476 11 G N 4.543 113.349 108.800 0.010 0.000 3.435 11 G HA2 0.091 4.047 3.960 -0.007 0.000 0.683 11 G HA3 0.091 4.047 3.960 -0.007 0.000 0.683 11 G C -0.265 174.699 174.900 0.107 0.000 1.189 11 G CA -0.425 44.700 45.100 0.043 0.000 1.069 11 G HN 0.912 nan 8.290 nan 0.000 0.508 12 A N 1.654 124.564 122.820 0.149 0.000 3.117 12 A HA 0.743 5.059 4.320 -0.007 0.000 0.255 12 A C 1.349 179.057 177.584 0.206 0.000 1.583 12 A CA 1.241 53.420 52.037 0.237 0.000 1.234 12 A CB -0.326 18.898 19.000 0.373 0.000 1.076 12 A HN 2.004 nan 8.150 nan 0.000 0.653 13 G N -0.982 107.915 108.800 0.161 0.000 2.990 13 G HA2 0.405 4.361 3.960 -0.007 0.000 0.208 13 G HA3 0.405 4.361 3.960 -0.007 0.000 0.208 13 G C 1.028 175.999 174.900 0.119 0.000 1.334 13 G CA 0.480 45.669 45.100 0.148 0.000 1.024 13 G HN 0.217 nan 8.290 nan 0.000 0.574 14 S N -0.283 115.483 115.700 0.110 0.000 2.359 14 S HA -0.132 4.334 4.470 -0.007 0.000 0.223 14 S C 2.417 177.059 174.600 0.069 0.000 1.039 14 S CA 1.950 60.199 58.200 0.081 0.000 1.042 14 S CB -0.694 62.556 63.200 0.083 0.000 0.915 14 S HN 0.776 nan 8.310 nan 0.000 0.439 15 G N 0.814 109.667 108.800 0.088 0.000 2.394 15 G HA2 0.046 4.002 3.960 -0.007 0.000 0.214 15 G HA3 0.046 4.002 3.960 -0.007 0.000 0.214 15 G C 1.455 176.416 174.900 0.102 0.000 1.176 15 G CA 0.820 45.974 45.100 0.091 0.000 0.786 15 G HN 0.563 nan 8.290 nan 0.000 0.533 16 G N 0.816 109.685 108.800 0.115 0.000 2.418 16 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.217 16 G HA3 -0.122 3.834 3.960 -0.007 0.000 0.217 16 G C 1.802 176.785 174.900 0.139 0.000 1.158 16 G CA 0.646 45.826 45.100 0.134 0.000 0.771 16 G HN 0.394 nan 8.290 nan 0.000 0.545 17 L N -0.005 121.286 121.223 0.115 0.000 2.093 17 L HA -0.016 4.320 4.340 -0.007 0.000 0.208 17 L C 2.759 179.662 176.870 0.054 0.000 1.085 17 L CA 1.418 56.301 54.840 0.072 0.000 0.755 17 L CB -0.311 41.732 42.059 -0.027 0.000 0.904 17 L HN 0.275 nan 8.230 nan 0.000 0.435 18 E N 0.662 120.889 120.200 0.044 0.000 2.051 18 E HA -0.199 4.147 4.350 -0.007 0.000 0.192 18 E C 2.153 178.837 176.600 0.140 0.000 0.991 18 E CA 1.520 57.958 56.400 0.063 0.000 0.799 18 E CB -0.100 29.625 29.700 0.041 0.000 0.748 18 E HN 0.340 nan 8.360 nan 0.000 0.449 19 A N 0.366 123.265 122.820 0.132 0.000 1.873 19 A HA -0.147 4.169 4.320 -0.007 0.000 0.218 19 A C 2.508 180.188 177.584 0.159 0.000 1.193 19 A CA 2.213 54.343 52.037 0.154 0.000 0.629 19 A CB -1.599 17.494 19.000 0.154 0.000 0.826 19 A HN 0.447 nan 8.150 nan 0.000 0.447 20 G N -1.729 107.163 108.800 0.154 0.000 2.421 20 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.216 20 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.216 20 G C 1.533 176.489 174.900 0.093 0.000 1.171 20 G CA 0.906 46.084 45.100 0.129 0.000 0.775 20 G HN 0.673 nan 8.290 nan 0.000 0.543 21 W N 1.714 122.954 121.300 -0.100 0.000 2.318 21 W HA -0.175 4.480 4.660 -0.008 0.000 0.313 21 W C 2.133 178.590 176.519 -0.103 0.000 1.221 21 W CA 1.676 58.933 57.345 -0.146 0.000 1.266 21 W CB -0.275 29.081 29.460 -0.173 0.000 1.150 21 W HN 0.180 nan 8.180 nan 0.000 0.496 22 N N 0.688 119.471 118.700 0.138 0.000 2.084 22 N HA -0.150 4.586 4.740 -0.007 0.000 0.190 22 N C 1.938 177.406 175.510 -0.070 0.000 1.030 22 N CA 2.495 55.554 53.050 0.015 0.000 0.849 22 N CB -1.223 37.342 38.487 0.131 0.000 1.012 22 N HN 0.172 nan 8.380 nan 0.000 0.423 23 A N 0.654 123.496 122.820 0.036 0.000 1.908 23 A HA -0.032 4.284 4.320 -0.007 0.000 0.218 23 A C 2.299 179.802 177.584 -0.135 0.000 1.181 23 A CA 2.150 54.186 52.037 -0.001 0.000 0.627 23 A CB -0.933 17.984 19.000 -0.137 0.000 0.818 23 A HN 0.341 nan 8.150 nan 0.000 0.445 24 A N -0.786 121.916 122.820 -0.198 0.000 1.872 24 A HA -0.017 4.299 4.320 -0.007 0.000 0.214 24 A C 2.394 179.770 177.584 -0.346 0.000 1.187 24 A CA 2.366 54.255 52.037 -0.246 0.000 0.614 24 A CB -1.023 17.830 19.000 -0.246 0.000 0.826 24 A HN 0.770 nan 8.150 nan 0.000 0.442 25 T N -3.073 111.160 114.554 -0.535 0.000 3.037 25 T HA 0.276 4.622 4.350 -0.007 0.000 0.252 25 T C 1.561 176.002 174.700 -0.431 0.000 1.073 25 T CA 0.812 62.561 62.100 -0.586 0.000 1.091 25 T CB -0.131 68.135 68.868 -1.003 0.000 0.935 25 T HN 0.234 nan 8.240 nan 0.000 0.488 26 L N -1.691 119.251 121.223 -0.468 0.000 2.470 26 L HA 0.366 4.702 4.340 -0.007 0.000 0.219 26 L C 1.152 177.649 176.870 -0.621 0.000 1.071 26 L CA 0.411 54.877 54.840 -0.622 0.000 0.850 26 L CB 0.174 41.651 42.059 -0.969 0.000 1.040 26 L HN 0.175 nan 8.230 nan 0.000 0.475 27 Y N -0.537 119.697 120.300 -0.111 0.000 2.626 27 Y HA 0.402 4.949 4.550 -0.005 0.000 0.248 27 Y C 1.495 177.327 175.900 -0.113 0.000 1.147 27 Y CA -0.326 57.725 58.100 -0.082 0.000 1.219 27 Y CB 0.515 38.946 38.460 -0.049 0.000 1.279 27 Y HN 0.115 nan 8.280 nan 0.000 0.541 28 G N 0.679 109.457 108.800 -0.037 0.000 2.160 28 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.251 28 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.251 28 G C 0.135 174.993 174.900 -0.071 0.000 1.008 28 G CA -0.074 44.990 45.100 -0.061 0.000 0.724 28 G HN 0.012 nan 8.290 nan 0.000 0.514 29 K N -0.079 120.249 120.400 -0.120 0.000 2.154 29 K HA 0.444 4.760 4.320 -0.007 0.000 0.264 29 K C 0.732 177.284 176.600 -0.081 0.000 1.008 29 K CA -0.855 55.330 56.287 -0.171 0.000 0.937 29 K CB 0.756 32.988 32.500 -0.446 0.000 1.002 29 K HN 0.350 nan 8.250 nan 0.000 0.469 30 R N 1.145 121.640 120.500 -0.009 0.000 2.234 30 R HA 0.312 4.648 4.340 -0.007 0.000 0.324 30 R C -0.901 175.588 176.300 0.317 0.000 1.054 30 R CA -0.345 55.831 56.100 0.127 0.000 0.912 30 R CB 0.536 30.880 30.300 0.074 0.000 1.030 30 R HN 0.222 nan 8.270 nan 0.000 0.455 31 V N 3.143 123.275 119.914 0.364 0.000 2.577 31 V HA 0.556 4.672 4.120 -0.007 0.000 0.303 31 V C -0.440 175.724 176.094 0.116 0.000 1.042 31 V CA -0.984 61.454 62.300 0.230 0.000 0.872 31 V CB 1.761 33.646 31.823 0.103 0.000 0.998 31 V HN 0.892 nan 8.190 nan 0.000 0.423 32 A N 4.314 126.941 122.820 -0.322 0.000 2.317 32 A HA 0.905 5.221 4.320 -0.007 0.000 0.327 32 A C -0.774 176.763 177.584 -0.080 0.000 1.178 32 A CA -0.553 51.208 52.037 -0.460 0.000 0.817 32 A CB 1.434 19.669 19.000 -1.275 0.000 1.189 32 A HN 0.793 nan 8.150 nan 0.000 0.489 33 V N 2.987 122.946 119.914 0.076 0.000 2.531 33 V HA 0.462 4.578 4.120 -0.007 0.000 0.301 33 V C -0.399 175.603 176.094 -0.153 0.000 1.034 33 V CA -0.587 61.765 62.300 0.086 0.000 0.865 33 V CB 1.449 33.503 31.823 0.385 0.000 0.995 33 V HN 0.654 nan 8.190 nan 0.000 0.424 34 V N 3.589 123.400 119.914 -0.171 0.000 2.483 34 V HA 0.658 4.774 4.120 -0.007 0.000 0.295 34 V C -0.473 175.454 176.094 -0.278 0.000 1.035 34 V CA -0.271 61.832 62.300 -0.328 0.000 0.896 34 V CB 1.803 33.498 31.823 -0.214 0.000 0.986 34 V HN 0.948 nan 8.190 nan 0.000 0.447 35 D N 1.395 121.562 120.400 -0.390 0.000 2.602 35 D HA 0.314 4.950 4.640 -0.007 0.000 0.236 35 D C 0.392 176.551 176.300 -0.235 0.000 1.209 35 D CA -0.325 53.578 54.000 -0.162 0.000 0.831 35 D CB 2.959 43.861 40.800 0.169 0.000 1.478 35 D HN 0.387 nan 8.370 nan 0.000 0.438 36 V N -0.653 119.048 119.914 -0.355 0.000 3.406 36 V HA 0.306 4.422 4.120 -0.007 0.000 0.263 36 V C 0.446 176.509 176.094 -0.053 0.000 1.172 36 V CA 0.868 62.824 62.300 -0.574 0.000 1.140 36 V CB -0.045 30.944 31.823 -1.390 0.000 0.784 36 V HN 0.400 nan 8.190 nan 0.000 0.467 37 Q N -0.411 119.440 119.800 0.086 0.000 2.435 37 Q HA 0.398 4.734 4.340 -0.007 0.000 0.282 37 Q C 0.494 176.576 176.000 0.137 0.000 1.020 37 Q CA 0.341 56.233 55.803 0.149 0.000 0.820 37 Q CB 2.358 31.186 28.738 0.150 0.000 1.436 37 Q HN 0.410 nan 8.270 nan 0.000 0.395 38 T N -2.814 111.775 114.554 0.060 0.000 3.065 38 T HA 0.175 4.521 4.350 -0.007 0.000 0.252 38 T C 0.589 175.246 174.700 -0.072 0.000 1.099 38 T CA 0.641 62.688 62.100 -0.088 0.000 1.063 38 T CB 0.116 68.901 68.868 -0.138 0.000 0.948 38 T HN 0.445 nan 8.240 nan 0.000 0.506 39 S N 0.766 116.447 115.700 -0.031 0.000 2.638 39 S HA 0.525 4.991 4.470 -0.007 0.000 0.274 39 S C -0.546 174.039 174.600 -0.024 0.000 1.157 39 S CA -1.140 57.051 58.200 -0.015 0.000 0.826 39 S CB 0.888 64.064 63.200 -0.040 0.000 1.139 39 S HN 0.703 nan 8.310 nan 0.000 0.474 40 H N -0.378 118.690 119.070 -0.004 0.000 2.757 40 H HA 0.673 5.225 4.556 -0.007 0.000 0.370 40 H C 0.747 176.063 175.328 -0.020 0.000 1.172 40 H CA 0.280 56.351 56.048 0.038 0.000 1.426 40 H CB -0.084 29.731 29.762 0.087 0.000 1.438 40 H HN 1.581 nan 8.280 nan 0.000 0.612 41 G N 0.609 109.351 108.800 -0.097 0.000 2.384 41 G HA2 -0.043 3.913 3.960 -0.007 0.000 0.668 41 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.668 41 G C -3.123 171.292 174.900 -0.809 0.000 1.280 41 G CA -0.803 43.967 45.100 -0.550 0.000 0.992 41 G HN 0.751 nan 8.290 nan 0.000 0.512 42 P HA 0.238 nan 4.420 nan 0.000 0.269 42 P C -1.662 175.229 177.300 -0.681 0.000 1.215 42 P CA -0.840 61.621 63.100 -1.065 0.000 0.780 42 P CB 0.613 31.904 31.700 -0.682 0.000 0.898 43 P HA 0.036 nan 4.420 nan 0.000 0.227 43 P C 0.505 177.509 177.300 -0.493 0.000 1.161 43 P CA 1.235 63.928 63.100 -0.679 0.000 0.788 43 P CB 0.047 31.250 31.700 -0.829 0.000 0.822 44 F N -3.102 116.750 119.950 -0.163 0.000 2.706 44 F HA 0.244 4.767 4.527 -0.007 0.000 0.308 44 F C 1.224 177.234 175.800 0.350 0.000 1.095 44 F CA -0.812 57.307 58.000 0.199 0.000 1.244 44 F CB -0.533 38.577 39.000 0.182 0.000 1.063 44 F HN -0.269 nan 8.300 nan 0.000 0.582 45 Y N -1.096 119.378 120.300 0.290 0.000 2.739 45 Y HA -0.398 4.147 4.550 -0.007 0.000 0.479 45 Y C 1.663 177.720 175.900 0.262 0.000 1.139 45 Y CA 0.253 58.505 58.100 0.253 0.000 2.846 45 Y CB -1.965 36.672 38.460 0.295 0.000 1.043 45 Y HN 0.032 nan 8.280 nan 0.000 0.581 46 A N 1.587 124.699 122.820 0.488 0.000 2.327 46 A HA 0.777 5.093 4.320 -0.007 0.000 0.255 46 A C 0.522 178.249 177.584 0.238 0.000 1.099 46 A CA 0.806 53.038 52.037 0.324 0.000 0.801 46 A CB 0.423 19.619 19.000 0.327 0.000 1.062 46 A HN 1.591 nan 8.150 nan 0.000 0.496 47 A N -0.937 121.991 122.820 0.180 0.000 2.438 47 A HA 0.517 4.833 4.320 -0.007 0.000 0.301 47 A C -0.728 176.946 177.584 0.151 0.000 1.101 47 A CA -0.509 51.614 52.037 0.144 0.000 0.621 47 A CB -0.321 18.750 19.000 0.119 0.000 1.350 47 A HN 2.128 nan 8.150 nan 0.000 0.496 48 L N 1.082 122.387 121.223 0.137 0.000 2.795 48 L HA 0.321 4.657 4.340 -0.007 0.000 0.290 48 L C 1.403 178.398 176.870 0.208 0.000 1.206 48 L CA 2.975 57.896 54.840 0.135 0.000 0.919 48 L CB -0.444 41.551 42.059 -0.106 0.000 1.227 48 L HN 2.452 nan 8.230 nan 0.000 0.483 49 G N 1.834 110.822 108.800 0.314 0.000 2.279 49 G HA2 0.134 4.090 3.960 -0.007 0.000 0.223 49 G HA3 0.134 4.090 3.960 -0.007 0.000 0.223 49 G C 1.314 176.355 174.900 0.234 0.000 1.015 49 G CA 0.276 45.600 45.100 0.373 0.000 0.621 49 G HN 2.340 nan 8.290 nan 0.000 0.506 50 G N -1.781 107.133 108.800 0.190 0.000 2.685 50 G HA2 0.180 4.136 3.960 -0.007 0.000 0.387 50 G HA3 0.180 4.136 3.960 -0.007 0.000 0.387 50 G C 0.649 175.639 174.900 0.150 0.000 1.324 50 G CA 0.640 45.839 45.100 0.165 0.000 0.878 50 G HN 1.219 nan 8.290 nan 0.000 0.527 51 T N -0.492 114.156 114.554 0.158 0.000 2.746 51 T HA -0.179 4.167 4.350 -0.007 0.000 0.267 51 T C 2.504 177.264 174.700 0.100 0.000 1.039 51 T CA 2.512 64.703 62.100 0.151 0.000 1.142 51 T CB -0.503 68.474 68.868 0.180 0.000 0.866 51 T HN 1.049 nan 8.240 nan 0.000 0.444 52 c N 1.066 119.728 118.600 0.103 0.000 2.432 52 c HA -0.045 4.521 4.570 -0.007 0.000 0.277 52 c C 2.762 176.860 174.090 0.012 0.000 1.249 52 c CA 0.593 56.967 56.329 0.074 0.000 1.725 52 c CB -1.206 41.354 42.510 0.083 0.000 2.028 52 c HN 0.367 nan 8.230 nan 0.000 0.477 53 V N 1.737 121.666 119.914 0.025 0.000 2.358 53 V HA -0.155 3.961 4.120 -0.007 0.000 0.246 53 V C 2.304 178.336 176.094 -0.103 0.000 1.047 53 V CA 2.334 64.614 62.300 -0.033 0.000 1.035 53 V CB -0.647 31.184 31.823 0.013 0.000 0.658 53 V HN 0.595 nan 8.190 nan 0.000 0.452 54 N N 0.093 118.761 118.700 -0.053 0.000 2.368 54 N HA 0.007 4.743 4.740 -0.007 0.000 0.178 54 N C 0.864 176.240 175.510 -0.224 0.000 1.021 54 N CA 1.713 54.732 53.050 -0.052 0.000 0.875 54 N CB 0.964 39.518 38.487 0.111 0.000 1.020 54 N HN 0.526 nan 8.380 nan 0.000 0.433 55 V N -3.246 116.506 119.914 -0.271 0.000 3.342 55 V HA 0.671 4.787 4.120 -0.007 0.000 0.494 55 V C 0.173 176.131 176.094 -0.227 0.000 1.598 55 V CA -0.365 61.586 62.300 -0.581 0.000 1.948 55 V CB 0.562 32.361 31.823 -0.041 0.000 1.274 55 V HN 0.182 nan 8.190 nan 0.000 0.650 56 G N -0.065 108.647 108.800 -0.147 0.000 3.255 56 G HA2 0.262 4.218 3.960 -0.007 0.000 0.161 56 G HA3 0.262 4.218 3.960 -0.007 0.000 0.161 56 G C 0.861 175.840 174.900 0.131 0.000 1.173 56 G CA 0.662 45.852 45.100 0.150 0.000 1.106 56 G HN 0.344 nan 8.290 nan 0.000 0.650 57 c N 0.224 118.894 118.600 0.116 0.000 2.398 57 c HA -0.007 4.559 4.570 -0.007 0.000 0.276 57 c C 2.801 176.869 174.090 -0.037 0.000 1.222 57 c CA 1.051 57.419 56.329 0.066 0.000 1.746 57 c CB -1.505 41.039 42.510 0.057 0.000 2.039 57 c HN 0.261 nan 8.230 nan 0.000 0.470 58 V N 2.906 122.781 119.914 -0.065 0.000 2.229 58 V HA -0.116 4.000 4.120 -0.007 0.000 0.243 58 V C 0.384 176.393 176.094 -0.142 0.000 1.042 58 V CA 2.639 64.870 62.300 -0.115 0.000 1.000 58 V CB -1.884 29.867 31.823 -0.119 0.000 0.637 58 V HN 0.358 nan 8.190 nan 0.000 0.446 59 P HA -0.201 nan 4.420 nan 0.000 0.218 59 P C 1.371 178.677 177.300 0.009 0.000 1.149 59 P CA 1.811 64.819 63.100 -0.153 0.000 0.817 59 P CB -0.077 31.412 31.700 -0.351 0.000 0.785 60 K N 0.980 121.448 120.400 0.113 0.000 2.148 60 K HA -0.142 4.174 4.320 -0.007 0.000 0.204 60 K C 2.138 178.637 176.600 -0.169 0.000 1.050 60 K CA 1.617 57.912 56.287 0.014 0.000 0.942 60 K CB -0.769 31.758 32.500 0.044 0.000 0.724 60 K HN -0.077 nan 8.250 nan 0.000 0.446 61 K N 0.955 121.232 120.400 -0.206 0.000 2.155 61 K HA 0.116 4.432 4.320 -0.007 0.000 0.203 61 K C 1.835 178.293 176.600 -0.237 0.000 1.052 61 K CA 1.016 57.095 56.287 -0.346 0.000 0.948 61 K CB -0.214 31.998 32.500 -0.480 0.000 0.728 61 K HN 0.267 nan 8.250 nan 0.000 0.448 62 L N 0.016 121.133 121.223 -0.177 0.000 2.046 62 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 62 L C 2.431 179.227 176.870 -0.123 0.000 1.077 62 L CA 1.532 56.291 54.840 -0.135 0.000 0.747 62 L CB -0.372 41.604 42.059 -0.138 0.000 0.896 62 L HN 0.257 nan 8.230 nan 0.000 0.432 63 M N -1.237 118.262 119.600 -0.169 0.000 2.132 63 M HA -0.156 4.320 4.480 -0.007 0.000 0.263 63 M C 2.264 178.490 176.300 -0.123 0.000 1.065 63 M CA 1.215 56.392 55.300 -0.205 0.000 1.122 63 M CB -0.389 32.016 32.600 -0.326 0.000 1.365 63 M HN 0.019 nan 8.290 nan 0.000 0.411 64 V N 0.145 119.966 119.914 -0.154 0.000 2.295 64 V HA -0.266 3.850 4.120 -0.007 0.000 0.246 64 V C 2.351 178.423 176.094 -0.036 0.000 1.049 64 V CA 2.354 64.601 62.300 -0.088 0.000 1.024 64 V CB -1.240 30.531 31.823 -0.086 0.000 0.648 64 V HN 0.504 nan 8.190 nan 0.000 0.447 65 T N 0.525 115.045 114.554 -0.057 0.000 2.665 65 T HA -0.189 4.157 4.350 -0.007 0.000 0.268 65 T C 1.919 176.655 174.700 0.060 0.000 1.035 65 T CA 1.756 63.833 62.100 -0.039 0.000 1.151 65 T CB -0.792 68.065 68.868 -0.017 0.000 0.862 65 T HN 0.639 nan 8.240 nan 0.000 0.438 66 G N 1.007 109.924 108.800 0.195 0.000 2.440 66 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.218 66 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.218 66 G C 1.820 176.986 174.900 0.442 0.000 1.154 66 G CA 0.909 46.272 45.100 0.439 0.000 0.767 66 G HN 0.606 nan 8.290 nan 0.000 0.552 67 A N 0.223 123.242 122.820 0.331 0.000 1.969 67 A HA -0.041 4.275 4.320 -0.007 0.000 0.218 67 A C 2.282 179.880 177.584 0.024 0.000 1.169 67 A CA 1.844 54.012 52.037 0.217 0.000 0.635 67 A CB -0.379 18.721 19.000 0.167 0.000 0.810 67 A HN 0.434 nan 8.150 nan 0.000 0.445 68 Q N -1.551 118.198 119.800 -0.086 0.000 2.234 68 Q HA -0.208 4.128 4.340 -0.007 0.000 0.206 68 Q C 1.501 177.269 176.000 -0.386 0.000 0.980 68 Q CA 1.703 57.328 55.803 -0.297 0.000 0.869 68 Q CB -0.370 28.127 28.738 -0.401 0.000 0.912 68 Q HN 0.862 nan 8.270 nan 0.000 0.436 69 Y N -0.309 119.980 120.300 -0.018 0.000 2.403 69 Y HA -0.219 4.327 4.550 -0.008 0.000 0.291 69 Y C 2.139 178.032 175.900 -0.012 0.000 1.143 69 Y CA 1.072 59.197 58.100 0.042 0.000 1.257 69 Y CB -0.294 38.190 38.460 0.040 0.000 0.984 69 Y HN 0.206 nan 8.280 nan 0.000 0.550 70 M N 0.138 119.766 119.600 0.048 0.000 2.080 70 M HA -0.279 4.197 4.480 -0.007 0.000 0.260 70 M C 1.280 177.607 176.300 0.044 0.000 1.068 70 M CA 2.224 57.538 55.300 0.024 0.000 1.109 70 M CB -0.092 32.495 32.600 -0.021 0.000 1.342 70 M HN 0.118 nan 8.290 nan 0.000 0.405 71 D N -0.728 119.654 120.400 -0.030 0.000 2.097 71 D HA -0.147 4.489 4.640 -0.007 0.000 0.197 71 D C 1.721 178.047 176.300 0.043 0.000 0.984 71 D CA 1.655 55.642 54.000 -0.023 0.000 0.826 71 D CB -0.664 40.066 40.800 -0.118 0.000 0.973 71 D HN 0.580 nan 8.370 nan 0.000 0.460 72 H N -0.090 119.011 119.070 0.051 0.000 2.319 72 H HA -0.047 4.505 4.556 -0.006 0.000 0.299 72 H C 2.173 177.575 175.328 0.124 0.000 1.092 72 H CA 0.700 56.782 56.048 0.055 0.000 1.302 72 H CB -0.029 29.734 29.762 0.001 0.000 1.373 72 H HN 0.062 nan 8.280 nan 0.000 0.497 73 L N 0.080 121.474 121.223 0.284 0.000 2.046 73 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 73 L C 2.731 179.842 176.870 0.401 0.000 1.077 73 L CA 1.194 56.226 54.840 0.320 0.000 0.747 73 L CB -0.313 41.894 42.059 0.247 0.000 0.896 73 L HN 0.243 nan 8.230 nan 0.000 0.432 74 R N 0.646 121.310 120.500 0.273 0.000 2.070 74 R HA -0.196 4.140 4.340 -0.007 0.000 0.233 74 R C 2.093 178.528 176.300 0.225 0.000 1.137 74 R CA 1.776 58.004 56.100 0.214 0.000 0.945 74 R CB -0.145 30.248 30.300 0.154 0.000 0.845 74 R HN 0.346 nan 8.270 nan 0.000 0.430 75 E N 0.262 120.609 120.200 0.245 0.000 2.153 75 E HA -0.165 4.181 4.350 -0.007 0.000 0.194 75 E C 1.923 178.758 176.600 0.391 0.000 0.988 75 E CA 1.532 58.111 56.400 0.298 0.000 0.811 75 E CB 0.016 29.901 29.700 0.309 0.000 0.746 75 E HN 0.514 nan 8.360 nan 0.000 0.466 76 S N 0.703 116.624 115.700 0.368 0.000 2.419 76 S HA -0.128 4.338 4.470 -0.007 0.000 0.233 76 S C 2.166 177.085 174.600 0.532 0.000 1.016 76 S CA 0.801 59.272 58.200 0.451 0.000 0.974 76 S CB -0.149 63.241 63.200 0.316 0.000 0.786 76 S HN 0.295 nan 8.310 nan 0.000 0.492 77 A N 2.061 125.085 122.820 0.341 0.000 1.902 77 A HA 0.172 4.488 4.320 -0.007 0.000 0.217 77 A C 2.416 180.096 177.584 0.160 0.000 1.181 77 A CA 1.527 53.683 52.037 0.200 0.000 0.623 77 A CB -1.773 17.271 19.000 0.073 0.000 0.818 77 A HN 0.679 nan 8.150 nan 0.000 0.443 78 G N -1.838 107.048 108.800 0.143 0.000 2.470 78 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.220 78 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.220 78 G C 0.975 175.751 174.900 -0.206 0.000 1.121 78 G CA 0.871 45.935 45.100 -0.060 0.000 0.766 78 G HN 0.490 nan 8.290 nan 0.000 0.553 79 F N -0.019 120.020 119.950 0.149 0.000 2.664 79 F HA 0.390 4.914 4.527 -0.005 0.000 0.303 79 F C 1.816 177.655 175.800 0.065 0.000 1.092 79 F CA 0.315 58.401 58.000 0.144 0.000 1.305 79 F CB 0.831 39.978 39.000 0.244 0.000 1.054 79 F HN 0.207 nan 8.300 nan 0.000 0.565 80 G N -1.127 107.759 108.800 0.143 0.000 2.163 80 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.213 80 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.213 80 G C -0.198 174.613 174.900 -0.149 0.000 0.991 80 G CA -0.834 44.235 45.100 -0.051 0.000 0.653 80 G HN 0.200 nan 8.290 nan 0.000 0.518 81 W N 1.364 122.750 121.300 0.143 0.000 2.238 81 W HA 0.623 5.279 4.660 -0.007 0.000 0.321 81 W C 0.703 177.282 176.519 0.100 0.000 1.293 81 W CA -0.086 57.360 57.345 0.169 0.000 1.204 81 W CB 0.586 30.204 29.460 0.262 0.000 1.167 81 W HN 0.148 nan 8.180 nan 0.000 0.553 82 E N 2.988 123.347 120.200 0.265 0.000 2.248 82 E HA 0.615 4.961 4.350 -0.007 0.000 0.267 82 E C -0.959 175.786 176.600 0.241 0.000 0.877 82 E CA -0.884 55.562 56.400 0.077 0.000 0.759 82 E CB 1.842 31.555 29.700 0.021 0.000 1.182 82 E HN 0.300 nan 8.360 nan 0.000 0.418 83 F N -1.233 118.792 119.950 0.125 0.000 2.817 83 F HA 0.343 4.867 4.527 -0.006 0.000 0.317 83 F C -1.044 174.800 175.800 0.073 0.000 1.168 83 F CA -1.419 56.642 58.000 0.101 0.000 0.911 83 F CB 0.625 39.694 39.000 0.115 0.000 1.337 83 F HN 0.148 nan 8.300 nan 0.000 0.464 84 D N 1.105 121.695 120.400 0.317 0.000 2.383 84 D HA 0.250 4.886 4.640 -0.007 0.000 0.245 84 D C 1.313 177.759 176.300 0.244 0.000 1.263 84 D CA 0.580 54.689 54.000 0.182 0.000 0.936 84 D CB 1.037 41.928 40.800 0.151 0.000 1.053 84 D HN 0.859 nan 8.370 nan 0.000 0.507 85 G N 2.290 111.135 108.800 0.075 0.000 2.470 85 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.220 85 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.220 85 G C 1.399 176.378 174.900 0.131 0.000 1.121 85 G CA 0.950 46.120 45.100 0.117 0.000 0.766 85 G HN 0.539 nan 8.290 nan 0.000 0.553 86 S N 0.578 116.332 115.700 0.090 0.000 2.562 86 S HA 0.008 4.474 4.470 -0.007 0.000 0.221 86 S C 2.091 176.739 174.600 0.081 0.000 0.975 86 S CA 1.088 59.330 58.200 0.071 0.000 0.918 86 S CB -0.127 63.102 63.200 0.048 0.000 0.772 86 S HN 0.462 nan 8.310 nan 0.000 0.531 87 S N 0.464 116.231 115.700 0.110 0.000 2.593 87 S HA 0.264 4.730 4.470 -0.007 0.000 0.217 87 S C 0.349 175.000 174.600 0.085 0.000 0.966 87 S CA -0.438 57.816 58.200 0.091 0.000 0.914 87 S CB -0.388 62.866 63.200 0.091 0.000 0.776 87 S HN 0.271 nan 8.310 nan 0.000 0.523 88 V N 2.976 122.954 119.914 0.107 0.000 2.488 88 V HA 0.491 4.607 4.120 -0.007 0.000 0.277 88 V C -0.018 176.107 176.094 0.053 0.000 1.046 88 V CA -0.349 62.002 62.300 0.086 0.000 0.986 88 V CB 0.626 32.531 31.823 0.136 0.000 0.989 88 V HN 0.673 nan 8.190 nan 0.000 0.475 89 K N 4.088 124.506 120.400 0.030 0.000 2.502 89 K HA 0.839 5.155 4.320 -0.007 0.000 0.257 89 K C -0.914 175.696 176.600 0.017 0.000 0.938 89 K CA -0.567 55.737 56.287 0.029 0.000 0.819 89 K CB 2.135 34.662 32.500 0.044 0.000 1.333 89 K HN 0.640 nan 8.250 nan 0.000 0.434 90 A N 2.982 125.809 122.820 0.012 0.000 2.316 90 A HA 0.274 4.590 4.320 -0.007 0.000 0.311 90 A C -0.724 176.988 177.584 0.213 0.000 1.339 90 A CA -0.637 51.398 52.037 -0.003 0.000 0.960 90 A CB -0.199 18.654 19.000 -0.245 0.000 1.152 90 A HN 0.708 nan 8.150 nan 0.000 0.547 91 N N 3.430 122.282 118.700 0.253 0.000 2.521 91 N HA -0.019 4.717 4.740 -0.007 0.000 0.236 91 N C 0.870 176.611 175.510 0.385 0.000 1.067 91 N CA -0.667 52.545 53.050 0.271 0.000 0.939 91 N CB 0.122 38.700 38.487 0.151 0.000 1.201 91 N HN 0.872 nan 8.380 nan 0.000 0.511 92 W N 4.847 126.297 121.300 0.249 0.000 2.338 92 W HA -0.199 4.458 4.660 -0.005 0.000 0.304 92 W C 0.747 177.276 176.519 0.017 0.000 1.212 92 W CA 1.180 58.584 57.345 0.097 0.000 1.264 92 W CB 0.257 29.787 29.460 0.117 0.000 1.142 92 W HN 0.506 nan 8.180 nan 0.000 0.512 93 K N 0.306 120.824 120.400 0.198 0.000 2.103 93 K HA -0.258 4.058 4.320 -0.007 0.000 0.207 93 K C 1.955 178.523 176.600 -0.053 0.000 1.048 93 K CA 2.032 58.349 56.287 0.050 0.000 0.930 93 K CB -0.368 32.205 32.500 0.122 0.000 0.716 93 K HN -0.029 nan 8.250 nan 0.000 0.444 94 K N 1.538 121.932 120.400 -0.011 0.000 2.057 94 K HA -0.125 4.191 4.320 -0.007 0.000 0.206 94 K C 1.991 178.528 176.600 -0.105 0.000 1.050 94 K CA 0.780 57.047 56.287 -0.034 0.000 0.935 94 K CB -0.273 32.230 32.500 0.006 0.000 0.715 94 K HN 0.008 nan 8.250 nan 0.000 0.439 95 L N 0.642 121.770 121.223 -0.159 0.000 2.012 95 L HA -0.133 4.203 4.340 -0.007 0.000 0.210 95 L C 1.930 178.570 176.870 -0.383 0.000 1.073 95 L CA 1.654 56.320 54.840 -0.289 0.000 0.748 95 L CB -0.426 41.333 42.059 -0.501 0.000 0.891 95 L HN 0.253 nan 8.230 nan 0.000 0.431 96 I N -0.094 120.175 120.570 -0.502 0.000 2.286 96 I HA -0.161 4.005 4.170 -0.007 0.000 0.245 96 I C 2.706 178.679 176.117 -0.240 0.000 1.104 96 I CA 1.325 62.340 61.300 -0.475 0.000 1.397 96 I CB -1.984 35.689 38.000 -0.545 0.000 1.072 96 I HN 0.359 nan 8.210 nan 0.000 0.417 97 A N 1.082 123.806 122.820 -0.160 0.000 1.883 97 A HA -0.180 4.136 4.320 -0.007 0.000 0.217 97 A C 2.586 180.116 177.584 -0.089 0.000 1.186 97 A CA 2.284 54.274 52.037 -0.078 0.000 0.624 97 A CB -0.853 18.119 19.000 -0.046 0.000 0.822 97 A HN 0.410 nan 8.150 nan 0.000 0.444 98 A N -0.140 122.610 122.820 -0.116 0.000 1.877 98 A HA -0.177 4.139 4.320 -0.007 0.000 0.216 98 A C 2.189 179.692 177.584 -0.135 0.000 1.186 98 A CA 2.092 54.064 52.037 -0.109 0.000 0.620 98 A CB -0.453 18.484 19.000 -0.105 0.000 0.822 98 A HN 0.446 nan 8.150 nan 0.000 0.443 99 K N 0.103 120.395 120.400 -0.180 0.000 2.097 99 K HA -0.179 4.138 4.320 -0.007 0.000 0.206 99 K C 1.437 177.894 176.600 -0.239 0.000 1.049 99 K CA 1.771 57.931 56.287 -0.212 0.000 0.933 99 K CB -0.535 31.816 32.500 -0.249 0.000 0.717 99 K HN 0.407 nan 8.250 nan 0.000 0.442 100 N N 1.499 120.086 118.700 -0.189 0.000 2.120 100 N HA -0.134 4.602 4.740 -0.007 0.000 0.188 100 N C 1.647 177.090 175.510 -0.111 0.000 1.024 100 N CA 1.092 54.051 53.050 -0.153 0.000 0.852 100 N CB -0.195 38.363 38.487 0.118 0.000 1.003 100 N HN 0.276 nan 8.380 nan 0.000 0.424 101 E N 0.943 121.100 120.200 -0.072 0.000 2.072 101 E HA 0.005 4.351 4.350 -0.007 0.000 0.191 101 E C 1.930 178.475 176.600 -0.092 0.000 0.985 101 E CA 0.720 57.090 56.400 -0.051 0.000 0.801 101 E CB -0.432 29.243 29.700 -0.042 0.000 0.750 101 E HN 0.313 nan 8.360 nan 0.000 0.452 102 A N 0.868 123.611 122.820 -0.128 0.000 1.940 102 A HA -0.152 4.164 4.320 -0.007 0.000 0.219 102 A C 2.571 180.043 177.584 -0.187 0.000 1.176 102 A CA 1.608 53.558 52.037 -0.145 0.000 0.631 102 A CB -0.566 18.345 19.000 -0.148 0.000 0.814 102 A HN 0.151 nan 8.150 nan 0.000 0.446 103 V N -0.599 119.160 119.914 -0.258 0.000 2.488 103 V HA -0.152 3.964 4.120 -0.007 0.000 0.246 103 V C 2.416 178.392 176.094 -0.197 0.000 1.046 103 V CA 1.601 63.713 62.300 -0.313 0.000 1.053 103 V CB -0.635 30.854 31.823 -0.556 0.000 0.679 103 V HN 0.564 nan 8.190 nan 0.000 0.458 104 L N 0.576 121.739 121.223 -0.100 0.000 2.083 104 L HA -0.172 4.164 4.340 -0.007 0.000 0.209 104 L C 2.025 178.864 176.870 -0.051 0.000 1.083 104 L CA 2.031 56.894 54.840 0.039 0.000 0.752 104 L CB -0.873 41.252 42.059 0.109 0.000 0.899 104 L HN 0.294 nan 8.230 nan 0.000 0.433 105 D N -0.437 119.910 120.400 -0.088 0.000 2.178 105 D HA -0.165 4.471 4.640 -0.007 0.000 0.201 105 D C 2.300 178.503 176.300 -0.162 0.000 0.980 105 D CA 1.666 55.604 54.000 -0.102 0.000 0.842 105 D CB -0.076 40.666 40.800 -0.095 0.000 0.948 105 D HN 0.448 nan 8.370 nan 0.000 0.472 106 I N 1.032 121.458 120.570 -0.240 0.000 2.252 106 I HA -0.215 3.951 4.170 -0.007 0.000 0.245 106 I C 2.044 177.862 176.117 -0.497 0.000 1.102 106 I CA 0.627 61.662 61.300 -0.442 0.000 1.385 106 I CB -0.230 37.465 38.000 -0.508 0.000 1.064 106 I HN -0.066 nan 8.210 nan 0.000 0.414 107 N N 1.410 119.942 118.700 -0.280 0.000 2.069 107 N HA -0.208 4.528 4.740 -0.007 0.000 0.191 107 N C 1.834 177.285 175.510 -0.099 0.000 1.031 107 N CA 1.511 54.468 53.050 -0.154 0.000 0.852 107 N CB -0.317 38.143 38.487 -0.045 0.000 1.018 107 N HN 0.366 nan 8.380 nan 0.000 0.423 108 K N 0.594 120.943 120.400 -0.086 0.000 2.057 108 K HA -0.045 4.271 4.320 -0.007 0.000 0.207 108 K C 2.299 178.889 176.600 -0.017 0.000 1.049 108 K CA 1.108 57.367 56.287 -0.048 0.000 0.931 108 K CB -0.262 32.212 32.500 -0.043 0.000 0.714 108 K HN 0.031 nan 8.250 nan 0.000 0.440 109 S N -0.233 115.442 115.700 -0.042 0.000 2.359 109 S HA -0.175 4.291 4.470 -0.007 0.000 0.224 109 S C 1.845 176.548 174.600 0.173 0.000 1.035 109 S CA 1.197 59.408 58.200 0.019 0.000 1.018 109 S CB -0.265 62.904 63.200 -0.052 0.000 0.876 109 S HN 0.269 nan 8.310 nan 0.000 0.448 110 Y N 1.667 121.957 120.300 -0.018 0.000 2.293 110 Y HA 0.057 4.602 4.550 -0.008 0.000 0.291 110 Y C 2.526 178.495 175.900 0.116 0.000 1.137 110 Y CA 0.928 59.042 58.100 0.023 0.000 1.202 110 Y CB -1.188 37.293 38.460 0.035 0.000 0.990 110 Y HN 0.539 nan 8.280 nan 0.000 0.537 111 E N -0.248 120.064 120.200 0.187 0.000 2.072 111 E HA -0.128 4.218 4.350 -0.007 0.000 0.191 111 E C 2.550 179.233 176.600 0.138 0.000 0.985 111 E CA 1.110 57.565 56.400 0.092 0.000 0.801 111 E CB -0.466 29.200 29.700 -0.057 0.000 0.750 111 E HN 0.401 nan 8.360 nan 0.000 0.452 112 G N 0.903 109.765 108.800 0.104 0.000 2.440 112 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.218 112 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.218 112 G C 1.558 176.529 174.900 0.119 0.000 1.154 112 G CA 1.081 46.235 45.100 0.090 0.000 0.767 112 G HN 0.220 nan 8.290 nan 0.000 0.552 113 M N -0.592 119.088 119.600 0.135 0.000 2.117 113 M HA 0.075 4.551 4.480 -0.007 0.000 0.262 113 M C 2.282 178.656 176.300 0.123 0.000 1.065 113 M CA 1.088 56.461 55.300 0.122 0.000 1.114 113 M CB -0.333 32.293 32.600 0.043 0.000 1.361 113 M HN 0.217 nan 8.290 nan 0.000 0.408 114 F N 1.000 121.009 119.950 0.097 0.000 2.069 114 F HA -0.250 4.273 4.527 -0.006 0.000 0.298 114 F C 2.321 178.155 175.800 0.058 0.000 1.113 114 F CA 1.505 59.556 58.000 0.085 0.000 1.214 114 F CB -0.740 38.292 39.000 0.054 0.000 0.978 114 F HN 0.206 nan 8.300 nan 0.000 0.474 115 N N 0.107 118.943 118.700 0.226 0.000 2.149 115 N HA -0.168 4.568 4.740 -0.007 0.000 0.188 115 N C 1.222 176.789 175.510 0.095 0.000 1.019 115 N CA 1.593 54.721 53.050 0.130 0.000 0.857 115 N CB -0.538 38.001 38.487 0.087 0.000 0.997 115 N HN 0.284 nan 8.380 nan 0.000 0.426 116 D N -0.468 119.987 120.400 0.092 0.000 2.348 116 D HA 0.035 4.671 4.640 -0.007 0.000 0.211 116 D C -0.071 176.253 176.300 0.040 0.000 0.998 116 D CA 0.581 54.619 54.000 0.063 0.000 0.873 116 D CB 0.114 40.956 40.800 0.069 0.000 0.925 116 D HN 0.061 nan 8.370 nan 0.000 0.524 117 T N 1.373 115.948 114.554 0.036 0.000 2.753 117 T HA 0.224 4.570 4.350 -0.007 0.000 0.297 117 T C 0.052 174.729 174.700 -0.037 0.000 0.981 117 T CA -0.586 61.487 62.100 -0.044 0.000 0.956 117 T CB 1.858 70.656 68.868 -0.116 0.000 0.936 117 T HN -0.208 nan 8.240 nan 0.000 0.463 118 E N 1.751 121.920 120.200 -0.053 0.000 2.384 118 E HA 0.412 4.758 4.350 -0.007 0.000 0.266 118 E C 1.343 177.918 176.600 -0.040 0.000 1.012 118 E CA 1.118 57.500 56.400 -0.029 0.000 0.901 118 E CB 0.180 29.859 29.700 -0.035 0.000 0.967 118 E HN 0.866 nan 8.360 nan 0.000 0.435 119 G N 3.018 111.828 108.800 0.017 0.000 2.162 119 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.260 119 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.260 119 G C -0.261 174.690 174.900 0.086 0.000 0.976 119 G CA 0.404 45.531 45.100 0.044 0.000 0.655 119 G HN 0.446 nan 8.290 nan 0.000 0.533 120 L N 1.492 122.770 121.223 0.091 0.000 2.353 120 L HA 0.703 5.039 4.340 -0.007 0.000 0.270 120 L C -1.322 175.761 176.870 0.356 0.000 1.003 120 L CA -1.186 53.739 54.840 0.143 0.000 0.862 120 L CB 1.435 43.455 42.059 -0.065 0.000 1.221 120 L HN 0.046 nan 8.230 nan 0.000 0.430 121 D N 4.143 124.780 120.400 0.395 0.000 2.362 121 D HA 0.294 4.930 4.640 -0.007 0.000 0.247 121 D C -1.048 175.285 176.300 0.055 0.000 1.050 121 D CA 0.022 54.168 54.000 0.242 0.000 0.839 121 D CB 2.078 42.987 40.800 0.182 0.000 1.283 121 D HN 0.290 nan 8.370 nan 0.000 0.477 122 F N 1.952 121.597 119.950 -0.507 0.000 2.399 122 F HA 0.510 5.034 4.527 -0.005 0.000 0.334 122 F C -1.107 174.165 175.800 -0.880 0.000 1.097 122 F CA -0.660 56.852 58.000 -0.815 0.000 1.076 122 F CB 0.595 38.905 39.000 -1.149 0.000 1.162 122 F HN 0.108 nan 8.300 nan 0.000 0.495 123 F N 6.548 125.855 119.950 -1.072 0.000 2.493 123 F HA 0.410 4.933 4.527 -0.006 0.000 0.329 123 F C -0.826 174.335 175.800 -1.067 0.000 1.126 123 F CA -1.008 56.526 58.000 -0.777 0.000 0.937 123 F CB 1.575 40.302 39.000 -0.455 0.000 1.146 123 F HN 0.267 nan 8.300 nan 0.000 0.442 124 L N 3.809 124.794 121.223 -0.397 0.000 2.313 124 L HA 0.828 5.164 4.340 -0.007 0.000 0.282 124 L C 0.125 176.938 176.870 -0.095 0.000 1.092 124 L CA 0.575 55.320 54.840 -0.159 0.000 0.831 124 L CB 0.041 42.163 42.059 0.105 0.000 1.159 124 L HN 0.771 nan 8.230 nan 0.000 0.442 125 G N 3.229 111.925 108.800 -0.173 0.000 2.352 125 G HA2 0.010 3.967 3.960 -0.007 0.000 0.283 125 G HA3 0.010 3.967 3.960 -0.007 0.000 0.283 125 G C -2.133 172.573 174.900 -0.323 0.000 1.308 125 G CA -0.807 44.229 45.100 -0.107 0.000 0.892 125 G HN 0.463 nan 8.290 nan 0.000 0.504 126 W N 1.279 122.509 121.300 -0.115 0.000 2.291 126 W HA 0.581 5.237 4.660 -0.005 0.000 0.312 126 W C 0.780 177.229 176.519 -0.117 0.000 1.061 126 W CA 0.270 57.531 57.345 -0.141 0.000 1.296 126 W CB 1.591 30.952 29.460 -0.165 0.000 1.223 126 W HN 0.854 nan 8.180 nan 0.000 0.421 127 G N 2.288 111.085 108.800 -0.004 0.000 2.390 127 G HA2 0.515 4.471 3.960 -0.007 0.000 0.270 127 G HA3 0.515 4.471 3.960 -0.007 0.000 0.270 127 G C -0.389 174.519 174.900 0.013 0.000 1.211 127 G CA -0.321 44.762 45.100 -0.028 0.000 0.842 127 G HN 0.438 nan 8.290 nan 0.000 0.519 128 S N 0.728 116.425 115.700 -0.004 0.000 2.607 128 S HA 0.591 5.057 4.470 -0.007 0.000 0.273 128 S C -1.239 173.350 174.600 -0.018 0.000 1.148 128 S CA -0.984 57.215 58.200 -0.002 0.000 0.833 128 S CB 1.632 64.834 63.200 0.004 0.000 1.130 128 S HN 0.333 nan 8.310 nan 0.000 0.470 129 L N 2.222 123.435 121.223 -0.017 0.000 2.261 129 L HA 0.492 4.828 4.340 -0.007 0.000 0.289 129 L C 1.498 178.353 176.870 -0.024 0.000 1.059 129 L CA 0.215 55.042 54.840 -0.023 0.000 0.816 129 L CB 0.371 42.418 42.059 -0.021 0.000 1.191 129 L HN 1.074 nan 8.230 nan 0.000 0.431 130 E N 1.747 121.930 120.200 -0.028 0.000 2.076 130 E HA -0.003 4.343 4.350 -0.007 0.000 0.190 130 E C -0.059 176.525 176.600 -0.027 0.000 0.979 130 E CA 0.765 57.148 56.400 -0.027 0.000 0.807 130 E CB 0.543 30.225 29.700 -0.029 0.000 0.761 130 E HN 0.741 nan 8.360 nan 0.000 0.454 131 S N -1.673 114.009 115.700 -0.029 0.000 2.643 131 S HA 0.207 4.673 4.470 -0.007 0.000 0.270 131 S C 0.176 174.755 174.600 -0.035 0.000 1.166 131 S CA -0.823 57.359 58.200 -0.030 0.000 0.815 131 S CB 1.116 64.299 63.200 -0.029 0.000 1.139 131 S HN 0.081 nan 8.310 nan 0.000 0.472 132 K N 0.537 120.913 120.400 -0.040 0.000 2.189 132 K HA -0.159 4.157 4.320 -0.007 0.000 0.207 132 K C 0.152 176.719 176.600 -0.056 0.000 1.046 132 K CA 2.186 58.442 56.287 -0.053 0.000 0.928 132 K CB -0.360 32.108 32.500 -0.055 0.000 0.720 132 K HN 0.616 nan 8.250 nan 0.000 0.458 133 N N -0.879 117.795 118.700 -0.043 0.000 2.305 133 N HA 0.131 4.867 4.740 -0.007 0.000 0.248 133 N C -1.887 173.613 175.510 -0.018 0.000 1.290 133 N CA -0.309 52.720 53.050 -0.035 0.000 0.873 133 N CB 1.945 40.407 38.487 -0.040 0.000 1.261 133 N HN -0.171 nan 8.380 nan 0.000 0.504 134 V N 1.035 120.935 119.914 -0.023 0.000 2.525 134 V HA 0.451 4.567 4.120 -0.007 0.000 0.299 134 V C -0.456 175.619 176.094 -0.030 0.000 1.034 134 V CA -0.856 61.430 62.300 -0.022 0.000 0.863 134 V CB 2.067 33.874 31.823 -0.027 0.000 0.999 134 V HN -0.213 nan 8.190 nan 0.000 0.423 135 V N 5.599 125.489 119.914 -0.039 0.000 2.398 135 V HA 0.531 4.647 4.120 -0.007 0.000 0.286 135 V C -0.081 175.963 176.094 -0.083 0.000 1.026 135 V CA -0.538 61.725 62.300 -0.061 0.000 0.868 135 V CB 1.966 33.741 31.823 -0.080 0.000 0.982 135 V HN 0.611 nan 8.190 nan 0.000 0.443 136 V N 5.452 125.325 119.914 -0.068 0.000 2.547 136 V HA 0.526 4.642 4.120 -0.007 0.000 0.299 136 V C -0.301 175.753 176.094 -0.067 0.000 1.040 136 V CA -0.526 61.733 62.300 -0.068 0.000 0.913 136 V CB 2.276 34.074 31.823 -0.041 0.000 0.992 136 V HN 0.608 nan 8.190 nan 0.000 0.449 137 V N 5.795 125.663 119.914 -0.075 0.000 2.378 137 V HA 0.559 4.675 4.120 -0.007 0.000 0.288 137 V C 0.037 176.137 176.094 0.010 0.000 1.016 137 V CA -0.704 61.567 62.300 -0.047 0.000 0.840 137 V CB 1.459 33.221 31.823 -0.102 0.000 0.994 137 V HN 0.819 nan 8.190 nan 0.000 0.431 138 R N 2.487 123.027 120.500 0.067 0.000 2.828 138 R HA 0.486 4.822 4.340 -0.007 0.000 0.264 138 R C 0.555 176.949 176.300 0.156 0.000 1.022 138 R CA -0.893 55.255 56.100 0.079 0.000 1.021 138 R CB 1.734 32.063 30.300 0.048 0.000 1.163 138 R HN 0.558 nan 8.270 nan 0.000 0.494 139 E N 0.646 120.912 120.200 0.110 0.000 2.085 139 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 139 E C 0.935 177.646 176.600 0.185 0.000 0.994 139 E CA 1.805 58.286 56.400 0.136 0.000 0.801 139 E CB 0.106 29.852 29.700 0.076 0.000 0.743 139 E HN 0.727 nan 8.360 nan 0.000 0.453 140 T N -4.701 109.851 114.554 -0.003 0.000 2.716 140 T HA 0.619 4.965 4.350 -0.007 0.000 0.286 140 T C 0.851 174.973 174.700 -0.964 0.000 1.052 140 T CA -0.188 61.662 62.100 -0.416 0.000 1.024 140 T CB 1.518 70.211 68.868 -0.292 0.000 1.349 140 T HN -0.102 nan 8.240 nan 0.000 0.525 141 A N -0.105 121.685 122.820 -1.716 0.000 2.121 141 A HA 0.147 4.463 4.320 -0.007 0.000 0.218 141 A C 0.999 178.246 177.584 -0.562 0.000 1.154 141 A CA 0.764 52.009 52.037 -1.321 0.000 0.679 141 A CB -0.936 17.068 19.000 -1.660 0.000 0.795 141 A HN 0.831 nan 8.150 nan 0.000 0.458 142 D N 0.535 120.671 120.400 -0.441 0.000 2.382 142 D HA 0.093 4.729 4.640 -0.007 0.000 0.259 142 D C -1.481 174.717 176.300 -0.169 0.000 1.224 142 D CA -1.891 51.963 54.000 -0.243 0.000 0.894 142 D CB 1.105 41.794 40.800 -0.184 0.000 1.127 142 D HN 0.141 nan 8.370 nan 0.000 0.487 143 P HA -0.095 nan 4.420 nan 0.000 0.236 143 P C 0.333 177.596 177.300 -0.061 0.000 1.172 143 P CA 0.787 63.839 63.100 -0.080 0.000 0.759 143 P CB 0.289 31.949 31.700 -0.066 0.000 0.843 144 K N -0.224 120.137 120.400 -0.065 0.000 2.353 144 K HA 0.098 4.414 4.320 -0.007 0.000 0.195 144 K C 1.078 177.652 176.600 -0.043 0.000 1.031 144 K CA -0.050 56.209 56.287 -0.047 0.000 1.079 144 K CB 0.271 32.745 32.500 -0.044 0.000 0.857 144 K HN 0.155 nan 8.250 nan 0.000 0.535 145 S N 1.060 116.727 115.700 -0.056 0.000 2.576 145 S HA 0.255 4.721 4.470 -0.007 0.000 0.272 145 S C 0.509 175.099 174.600 -0.017 0.000 1.352 145 S CA -0.807 57.369 58.200 -0.040 0.000 1.021 145 S CB 0.861 64.026 63.200 -0.058 0.000 0.887 145 S HN 0.213 nan 8.310 nan 0.000 0.542 146 A N 1.919 124.739 122.820 -0.001 0.000 2.565 146 A HA 0.357 4.673 4.320 -0.007 0.000 0.237 146 A C 0.318 177.910 177.584 0.014 0.000 1.053 146 A CA -0.535 51.507 52.037 0.008 0.000 0.755 146 A CB -0.436 18.574 19.000 0.018 0.000 0.980 146 A HN 0.975 nan 8.150 nan 0.000 0.506 147 V N 4.471 124.391 119.914 0.008 0.000 2.485 147 V HA -0.014 4.102 4.120 -0.007 0.000 0.287 147 V C 1.192 177.298 176.094 0.020 0.000 1.022 147 V CA 0.606 62.911 62.300 0.008 0.000 1.067 147 V CB 0.457 32.277 31.823 -0.004 0.000 0.967 147 V HN 1.051 nan 8.190 nan 0.000 0.479 148 K N 3.223 123.639 120.400 0.027 0.000 2.166 148 K HA 0.164 4.480 4.320 -0.007 0.000 0.201 148 K C 0.433 177.053 176.600 0.033 0.000 1.052 148 K CA 0.663 56.976 56.287 0.043 0.000 0.969 148 K CB 0.392 32.930 32.500 0.063 0.000 0.761 148 K HN 0.652 nan 8.250 nan 0.000 0.459 149 E N -0.029 120.165 120.200 -0.009 0.000 2.352 149 E HA 0.229 4.575 4.350 -0.007 0.000 0.280 149 E C -1.689 174.859 176.600 -0.087 0.000 0.930 149 E CA -0.591 55.782 56.400 -0.047 0.000 0.765 149 E CB 2.104 31.729 29.700 -0.124 0.000 1.219 149 E HN -0.032 nan 8.360 nan 0.000 0.434 150 R N 4.388 124.847 120.500 -0.067 0.000 2.360 150 R HA 0.480 4.816 4.340 -0.007 0.000 0.318 150 R C -1.255 175.007 176.300 -0.063 0.000 0.950 150 R CA -0.448 55.612 56.100 -0.067 0.000 0.837 150 R CB 0.463 30.738 30.300 -0.043 0.000 1.165 150 R HN 0.445 nan 8.270 nan 0.000 0.458 151 L N 3.734 124.909 121.223 -0.080 0.000 2.307 151 L HA 0.407 4.743 4.340 -0.007 0.000 0.284 151 L C 0.031 176.923 176.870 0.038 0.000 1.023 151 L CA -0.784 54.048 54.840 -0.015 0.000 0.810 151 L CB 1.794 43.791 42.059 -0.104 0.000 1.231 151 L HN 0.573 nan 8.230 nan 0.000 0.423 152 Q N 2.494 122.344 119.800 0.084 0.000 2.288 152 Q HA 0.603 4.939 4.340 -0.007 0.000 0.258 152 Q C -0.942 175.139 176.000 0.135 0.000 0.957 152 Q CA -0.461 55.381 55.803 0.065 0.000 0.919 152 Q CB 1.459 30.210 28.738 0.022 0.000 1.185 152 Q HN 0.771 nan 8.270 nan 0.000 0.408 153 A N 4.371 127.246 122.820 0.092 0.000 2.385 153 A HA 0.275 4.591 4.320 -0.007 0.000 0.290 153 A C -0.473 177.153 177.584 0.069 0.000 1.094 153 A CA -0.728 51.388 52.037 0.132 0.000 0.729 153 A CB 1.145 20.204 19.000 0.100 0.000 1.194 153 A HN 0.908 nan 8.150 nan 0.000 0.442 154 D N 0.836 121.291 120.400 0.092 0.000 2.117 154 D HA -0.040 4.596 4.640 -0.007 0.000 0.197 154 D C 0.278 176.409 176.300 -0.282 0.000 0.987 154 D CA 1.827 55.793 54.000 -0.057 0.000 0.829 154 D CB 0.045 40.869 40.800 0.040 0.000 0.961 154 D HN 0.686 nan 8.370 nan 0.000 0.460 155 H N -1.104 118.090 119.070 0.207 0.000 2.717 155 H HA 0.513 5.066 4.556 -0.006 0.000 0.366 155 H C -0.351 175.089 175.328 0.187 0.000 1.132 155 H CA -0.628 55.553 56.048 0.223 0.000 1.180 155 H CB 2.078 32.117 29.762 0.463 0.000 1.678 155 H HN -0.132 nan 8.280 nan 0.000 0.537 156 I N 3.106 123.785 120.570 0.182 0.000 2.498 156 I HA 0.118 4.284 4.170 -0.007 0.000 0.290 156 I C -0.911 175.307 176.117 0.167 0.000 1.032 156 I CA -0.845 60.530 61.300 0.125 0.000 1.073 156 I CB 2.441 40.450 38.000 0.016 0.000 1.251 156 I HN 0.133 nan 8.210 nan 0.000 0.426 157 L N 7.779 129.128 121.223 0.209 0.000 2.305 157 L HA 0.539 4.875 4.340 -0.007 0.000 0.284 157 L C -1.054 175.901 176.870 0.141 0.000 1.013 157 L CA -0.234 54.745 54.840 0.231 0.000 0.819 157 L CB 1.242 43.459 42.059 0.263 0.000 1.227 157 L HN 0.422 nan 8.230 nan 0.000 0.417 158 L N 6.185 127.484 121.223 0.126 0.000 2.260 158 L HA 0.673 5.009 4.340 -0.007 0.000 0.289 158 L C 0.468 177.401 176.870 0.104 0.000 1.057 158 L CA -0.210 54.684 54.840 0.091 0.000 0.811 158 L CB 1.130 43.232 42.059 0.072 0.000 1.184 158 L HN 0.860 nan 8.230 nan 0.000 0.429 159 A N 1.077 123.953 122.820 0.094 0.000 3.106 159 A HA 0.228 4.544 4.320 -0.007 0.000 0.227 159 A C 0.858 178.499 177.584 0.094 0.000 0.920 159 A CA -0.144 51.955 52.037 0.104 0.000 1.088 159 A CB -0.082 18.987 19.000 0.116 0.000 1.233 159 A HN 0.711 nan 8.150 nan 0.000 0.503 160 T N -3.198 111.406 114.554 0.084 0.000 3.129 160 T HA 0.449 4.795 4.350 -0.007 0.000 0.251 160 T C 1.353 176.122 174.700 0.115 0.000 1.117 160 T CA 1.124 63.269 62.100 0.075 0.000 1.034 160 T CB -0.133 68.765 68.868 0.050 0.000 0.968 160 T HN 2.083 nan 8.240 nan 0.000 0.526 161 G N 1.679 110.557 108.800 0.130 0.000 2.525 161 G HA2 -0.073 3.883 3.960 -0.007 0.000 0.248 161 G HA3 -0.073 3.883 3.960 -0.007 0.000 0.248 161 G C -0.053 174.957 174.900 0.185 0.000 1.238 161 G CA 0.023 45.220 45.100 0.163 0.000 0.926 161 G HN 1.511 nan 8.290 nan 0.000 0.574 162 S N -1.428 114.411 115.700 0.232 0.000 2.811 162 S HA 0.838 5.304 4.470 -0.007 0.000 0.311 162 S C -0.834 174.010 174.600 0.407 0.000 1.152 162 S CA 0.182 58.540 58.200 0.263 0.000 0.864 162 S CB 2.694 66.019 63.200 0.208 0.000 1.226 162 S HN 1.811 nan 8.310 nan 0.000 0.541 163 W N 0.579 121.940 121.300 0.102 0.000 3.213 163 W HA 0.426 5.082 4.660 -0.007 0.000 0.318 163 W C -3.398 173.168 176.519 0.077 0.000 1.248 163 W CA -2.224 55.181 57.345 0.100 0.000 1.187 163 W CB 1.709 31.231 29.460 0.104 0.000 1.403 163 W HN 0.483 nan 8.180 nan 0.000 0.556 164 P HA -0.017 nan 4.420 nan 0.000 0.268 164 P C -0.843 176.430 177.300 -0.044 0.000 1.204 164 P CA 0.520 63.481 63.100 -0.232 0.000 0.768 164 P CB 0.601 32.062 31.700 -0.399 0.000 0.842 165 Q N 3.338 123.145 119.800 0.012 0.000 2.279 165 Q HA 0.342 4.678 4.340 -0.007 0.000 0.256 165 Q C -0.993 175.022 176.000 0.025 0.000 0.937 165 Q CA -0.241 55.596 55.803 0.056 0.000 0.933 165 Q CB 0.361 29.136 28.738 0.060 0.000 1.189 165 Q HN 0.310 nan 8.270 nan 0.000 0.417 166 M N 6.346 125.971 119.600 0.042 0.000 2.078 166 M HA 0.385 4.861 4.480 -0.007 0.000 0.320 166 M C -2.311 174.002 176.300 0.022 0.000 0.969 166 M CA -2.390 52.921 55.300 0.019 0.000 0.929 166 M CB 0.976 33.592 32.600 0.027 0.000 1.504 166 M HN 0.558 nan 8.290 nan 0.000 0.419 167 P HA 0.223 nan 4.420 nan 0.000 0.269 167 P C -0.465 176.836 177.300 0.001 0.000 1.209 167 P CA -0.333 62.772 63.100 0.009 0.000 0.776 167 P CB 0.543 32.244 31.700 0.002 0.000 0.876 168 A N 4.442 127.264 122.820 0.004 0.000 2.990 168 A HA 0.405 4.721 4.320 -0.007 0.000 0.282 168 A C 0.756 178.335 177.584 -0.009 0.000 1.688 168 A CA -0.538 51.499 52.037 -0.001 0.000 1.391 168 A CB -1.512 17.491 19.000 0.005 0.000 1.112 168 A HN 0.576 nan 8.150 nan 0.000 0.588 169 I N -1.668 118.890 120.570 -0.019 0.000 2.693 169 I HA 0.647 4.813 4.170 -0.007 0.000 0.303 169 I C -2.794 173.307 176.117 -0.027 0.000 1.025 169 I CA -3.204 58.081 61.300 -0.025 0.000 1.086 169 I CB 1.697 39.673 38.000 -0.040 0.000 1.268 169 I HN 0.052 nan 8.210 nan 0.000 0.440 170 P HA 0.112 nan 4.420 nan 0.000 0.262 170 P C 0.757 178.051 177.300 -0.009 0.000 1.182 170 P CA 1.045 64.137 63.100 -0.013 0.000 0.761 170 P CB 0.486 32.184 31.700 -0.002 0.000 0.795 171 G N 3.054 111.845 108.800 -0.015 0.000 2.162 171 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.260 171 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.260 171 G C 0.884 175.739 174.900 -0.074 0.000 0.976 171 G CA 0.209 45.311 45.100 0.003 0.000 0.655 171 G HN 0.560 nan 8.290 nan 0.000 0.533 172 I N 1.794 122.316 120.570 -0.080 0.000 2.236 172 I HA -0.210 3.956 4.170 -0.007 0.000 0.249 172 I C 2.630 178.682 176.117 -0.107 0.000 1.102 172 I CA 2.704 63.961 61.300 -0.072 0.000 1.365 172 I CB -0.065 37.906 38.000 -0.049 0.000 1.051 172 I HN 0.545 nan 8.210 nan 0.000 0.420 173 E N -0.580 119.499 120.200 -0.200 0.000 2.401 173 E HA -0.258 4.088 4.350 -0.007 0.000 0.199 173 E C 1.123 177.580 176.600 -0.238 0.000 1.023 173 E CA 1.304 57.571 56.400 -0.222 0.000 0.859 173 E CB -0.832 28.713 29.700 -0.260 0.000 0.780 173 E HN 0.646 nan 8.360 nan 0.000 0.523 174 H N -0.250 118.812 119.070 -0.014 0.000 2.539 174 H HA 0.212 4.764 4.556 -0.007 0.000 0.269 174 H C 0.402 175.709 175.328 -0.035 0.000 0.980 174 H CA -0.215 55.821 56.048 -0.021 0.000 1.152 174 H CB -0.108 29.639 29.762 -0.025 0.000 1.407 174 H HN 0.133 nan 8.280 nan 0.000 0.564 175 C N 1.601 120.918 119.300 0.028 0.000 2.335 175 C HA 0.549 5.005 4.460 -0.007 0.000 0.363 175 C C 1.227 176.200 174.990 -0.028 0.000 1.198 175 C CA -0.756 58.254 59.018 -0.013 0.000 2.279 175 C CB 0.957 28.676 27.740 -0.035 0.000 2.334 175 C HN 0.422 nan 8.230 nan 0.000 0.559 176 I N 0.203 120.739 120.570 -0.056 0.000 3.237 176 I HA 0.863 5.029 4.170 -0.007 0.000 0.308 176 I C 0.057 176.097 176.117 -0.128 0.000 1.093 176 I CA -0.240 61.013 61.300 -0.078 0.000 1.001 176 I CB 1.799 39.759 38.000 -0.067 0.000 1.245 176 I HN 0.668 nan 8.210 nan 0.000 0.485 177 S N 0.015 115.602 115.700 -0.188 0.000 2.798 177 S HA 0.373 4.839 4.470 -0.007 0.000 0.312 177 S C 0.973 175.374 174.600 -0.331 0.000 1.122 177 S CA 0.024 58.071 58.200 -0.256 0.000 0.949 177 S CB 1.041 64.052 63.200 -0.316 0.000 1.235 177 S HN 0.899 nan 8.310 nan 0.000 0.552 178 S N 1.434 116.895 115.700 -0.399 0.000 2.387 178 S HA -0.228 4.238 4.470 -0.007 0.000 0.230 178 S C 1.514 175.983 174.600 -0.218 0.000 1.035 178 S CA 1.531 59.408 58.200 -0.538 0.000 1.014 178 S CB -1.216 61.793 63.200 -0.317 0.000 0.836 178 S HN 0.682 nan 8.310 nan 0.000 0.466 179 N N 2.329 120.905 118.700 -0.208 0.000 2.021 179 N HA -0.149 4.587 4.740 -0.007 0.000 0.198 179 N C 1.707 177.174 175.510 -0.072 0.000 1.041 179 N CA 2.127 55.019 53.050 -0.263 0.000 0.862 179 N CB -0.696 37.210 38.487 -0.969 0.000 1.048 179 N HN 0.588 nan 8.380 nan 0.000 0.427 180 E N 0.468 120.557 120.200 -0.184 0.000 2.208 180 E HA 0.115 4.461 4.350 -0.007 0.000 0.193 180 E C 1.883 178.612 176.600 0.214 0.000 0.988 180 E CA 0.772 57.247 56.400 0.126 0.000 0.828 180 E CB -0.337 29.391 29.700 0.047 0.000 0.763 180 E HN 0.382 nan 8.360 nan 0.000 0.478 181 A N 0.305 123.129 122.820 0.006 0.000 1.986 181 A HA -0.195 4.121 4.320 -0.007 0.000 0.220 181 A C 1.664 179.357 177.584 0.182 0.000 1.171 181 A CA 1.190 53.251 52.037 0.041 0.000 0.640 181 A CB -0.822 17.884 19.000 -0.489 0.000 0.811 181 A HN 0.261 nan 8.150 nan 0.000 0.451 182 F N -2.455 117.578 119.950 0.139 0.000 2.604 182 F HA -0.021 4.502 4.527 -0.006 0.000 0.298 182 F C 1.166 176.663 175.800 -0.506 0.000 1.131 182 F CA 0.969 58.879 58.000 -0.151 0.000 1.457 182 F CB -0.172 38.646 39.000 -0.303 0.000 1.095 182 F HN 0.332 nan 8.300 nan 0.000 0.574 183 Y N -1.082 119.462 120.300 0.405 0.000 2.588 183 Y HA 0.318 4.864 4.550 -0.007 0.000 0.247 183 Y C 0.419 176.515 175.900 0.326 0.000 1.157 183 Y CA -0.996 57.297 58.100 0.322 0.000 1.215 183 Y CB -0.315 38.336 38.460 0.317 0.000 1.245 183 Y HN -0.273 nan 8.280 nan 0.000 0.534 184 L N 3.132 124.655 121.223 0.500 0.000 2.615 184 L HA -0.061 4.275 4.340 -0.007 0.000 0.284 184 L C -1.356 175.826 176.870 0.520 0.000 1.237 184 L CA -0.784 54.331 54.840 0.459 0.000 0.905 184 L CB 0.413 42.711 42.059 0.399 0.000 1.149 184 L HN 0.029 nan 8.230 nan 0.000 0.499 185 P HA -0.039 nan 4.420 nan 0.000 0.222 185 P C -0.289 177.213 177.300 0.337 0.000 1.153 185 P CA 1.135 64.410 63.100 0.292 0.000 0.798 185 P CB 0.380 32.190 31.700 0.183 0.000 0.796 186 E N -0.619 119.716 120.200 0.225 0.000 2.367 186 E HA 0.328 4.674 4.350 -0.007 0.000 0.273 186 E C -2.800 173.584 176.600 -0.361 0.000 0.903 186 E CA -2.558 53.880 56.400 0.063 0.000 0.764 186 E CB 1.800 31.503 29.700 0.005 0.000 1.252 186 E HN -0.024 nan 8.360 nan 0.000 0.446 187 P HA 0.184 nan 4.420 nan 0.000 0.276 187 P C -2.471 174.530 177.300 -0.497 0.000 1.230 187 P CA -1.373 61.137 63.100 -0.984 0.000 0.776 187 P CB 0.020 31.347 31.700 -0.622 0.000 0.888 188 P HA 0.173 nan 4.420 nan 0.000 0.271 188 P C 0.836 177.973 177.300 -0.273 0.000 1.216 188 P CA -0.162 62.704 63.100 -0.390 0.000 0.776 188 P CB 1.260 32.633 31.700 -0.545 0.000 0.881 189 R N 2.620 123.011 120.500 -0.182 0.000 2.062 189 R HA -0.000 4.336 4.340 -0.007 0.000 0.226 189 R C 0.402 176.633 176.300 -0.114 0.000 1.125 189 R CA 0.971 57.000 56.100 -0.118 0.000 0.966 189 R CB 0.230 30.482 30.300 -0.080 0.000 0.861 189 R HN 0.478 nan 8.270 nan 0.000 0.433 190 R N 0.037 120.459 120.500 -0.130 0.000 2.534 190 R HA 0.432 4.768 4.340 -0.007 0.000 0.301 190 R C -1.580 174.616 176.300 -0.175 0.000 0.961 190 R CA -0.565 55.467 56.100 -0.115 0.000 0.871 190 R CB 2.790 33.047 30.300 -0.071 0.000 1.170 190 R HN -0.012 nan 8.270 nan 0.000 0.446 191 V N 4.314 124.122 119.914 -0.176 0.000 2.841 191 V HA 0.532 4.648 4.120 -0.007 0.000 0.310 191 V C -1.735 174.302 176.094 -0.096 0.000 1.090 191 V CA -1.032 61.129 62.300 -0.230 0.000 0.930 191 V CB 2.153 33.672 31.823 -0.507 0.000 1.014 191 V HN 0.628 nan 8.190 nan 0.000 0.425 192 L N 6.210 127.392 121.223 -0.068 0.000 2.287 192 L HA 0.769 5.105 4.340 -0.007 0.000 0.287 192 L C 0.237 177.115 176.870 0.012 0.000 1.022 192 L CA 0.342 55.187 54.840 0.007 0.000 0.814 192 L CB 1.778 43.860 42.059 0.038 0.000 1.217 192 L HN 0.910 nan 8.230 nan 0.000 0.420 193 T N 2.475 117.066 114.554 0.061 0.000 2.744 193 T HA 0.568 4.914 4.350 -0.007 0.000 0.291 193 T C -0.180 174.559 174.700 0.065 0.000 0.957 193 T CA -0.704 61.437 62.100 0.069 0.000 1.002 193 T CB 0.842 69.783 68.868 0.122 0.000 0.919 193 T HN 0.343 nan 8.240 nan 0.000 0.468 194 V N 3.691 123.631 119.914 0.043 0.000 2.385 194 V HA 0.779 4.895 4.120 -0.007 0.000 0.269 194 V C 0.944 177.081 176.094 0.071 0.000 1.043 194 V CA 0.272 62.614 62.300 0.070 0.000 0.906 194 V CB 0.024 31.871 31.823 0.041 0.000 0.995 194 V HN 1.478 nan 8.190 nan 0.000 0.467 195 G N 3.531 112.405 108.800 0.123 0.000 2.348 195 G HA2 0.355 4.311 3.960 -0.007 0.000 0.606 195 G HA3 0.355 4.311 3.960 -0.007 0.000 0.606 195 G C 0.084 175.007 174.900 0.038 0.000 1.466 195 G CA -0.337 44.842 45.100 0.131 0.000 0.950 195 G HN 0.997 nan 8.290 nan 0.000 0.657 196 G N -0.536 108.174 108.800 -0.150 0.000 3.453 196 G HA2 0.627 4.583 3.960 -0.007 0.000 0.263 196 G HA3 0.627 4.583 3.960 -0.007 0.000 0.263 196 G C 0.846 175.536 174.900 -0.349 0.000 1.060 196 G CA 1.158 45.961 45.100 -0.496 0.000 0.793 196 G HN 1.319 nan 8.290 nan 0.000 0.532 197 G N 0.086 108.790 108.800 -0.161 0.000 2.543 197 G HA2 0.393 4.349 3.960 -0.007 0.000 0.290 197 G HA3 0.393 4.349 3.960 -0.007 0.000 0.290 197 G C 0.871 175.755 174.900 -0.025 0.000 1.310 197 G CA -0.333 44.755 45.100 -0.022 0.000 1.025 197 G HN 0.243 nan 8.290 nan 0.000 0.502 198 F N -1.023 118.929 119.950 0.004 0.000 2.216 198 F HA 0.006 4.529 4.527 -0.007 0.000 0.300 198 F C 2.063 177.883 175.800 0.034 0.000 1.085 198 F CA 0.978 58.964 58.000 -0.023 0.000 1.326 198 F CB -0.552 38.461 39.000 0.021 0.000 1.027 198 F HN 0.178 nan 8.300 nan 0.000 0.497 199 I N 0.113 120.206 120.570 -0.796 0.000 2.233 199 I HA -0.234 3.932 4.170 -0.007 0.000 0.243 199 I C 2.878 178.947 176.117 -0.080 0.000 1.093 199 I CA 1.450 62.453 61.300 -0.494 0.000 1.380 199 I CB -0.755 36.918 38.000 -0.545 0.000 1.067 199 I HN 0.351 nan 8.210 nan 0.000 0.413 200 S N 0.414 116.055 115.700 -0.098 0.000 2.359 200 S HA -0.171 4.295 4.470 -0.007 0.000 0.224 200 S C 2.142 176.761 174.600 0.031 0.000 1.035 200 S CA 1.700 59.896 58.200 -0.006 0.000 1.018 200 S CB -0.294 62.891 63.200 -0.025 0.000 0.876 200 S HN 0.219 nan 8.310 nan 0.000 0.448 201 V N 1.642 121.545 119.914 -0.018 0.000 2.295 201 V HA -0.172 3.944 4.120 -0.007 0.000 0.246 201 V C 2.476 178.564 176.094 -0.009 0.000 1.049 201 V CA 2.259 64.547 62.300 -0.021 0.000 1.024 201 V CB -0.836 30.949 31.823 -0.063 0.000 0.648 201 V HN 0.536 nan 8.190 nan 0.000 0.447 202 E N -0.616 119.579 120.200 -0.009 0.000 2.038 202 E HA -0.224 4.122 4.350 -0.007 0.000 0.195 202 E C 2.081 178.577 176.600 -0.174 0.000 1.000 202 E CA 1.649 58.012 56.400 -0.062 0.000 0.803 202 E CB -0.251 29.420 29.700 -0.048 0.000 0.750 202 E HN 0.563 nan 8.360 nan 0.000 0.448 203 F N 0.761 120.604 119.950 -0.178 0.000 2.216 203 F HA -0.168 4.355 4.527 -0.006 0.000 0.300 203 F C 2.292 177.967 175.800 -0.207 0.000 1.085 203 F CA 1.026 58.821 58.000 -0.341 0.000 1.326 203 F CB -0.371 38.410 39.000 -0.366 0.000 1.027 203 F HN 0.020 nan 8.300 nan 0.000 0.497 204 A N 0.099 122.996 122.820 0.127 0.000 1.883 204 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 204 A C 2.588 180.230 177.584 0.096 0.000 1.186 204 A CA 1.853 53.984 52.037 0.157 0.000 0.624 204 A CB -1.613 17.444 19.000 0.095 0.000 0.822 204 A HN 0.394 nan 8.150 nan 0.000 0.444 205 G N -0.255 108.558 108.800 0.022 0.000 2.432 205 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.219 205 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.219 205 G C 1.519 176.436 174.900 0.029 0.000 1.135 205 G CA 1.096 46.204 45.100 0.015 0.000 0.767 205 G HN 0.485 nan 8.290 nan 0.000 0.550 206 I N -0.282 120.251 120.570 -0.061 0.000 2.163 206 I HA -0.097 4.069 4.170 -0.007 0.000 0.240 206 I C 2.381 178.606 176.117 0.181 0.000 1.081 206 I CA 0.876 62.156 61.300 -0.033 0.000 1.353 206 I CB -0.247 37.530 38.000 -0.372 0.000 1.054 206 I HN 0.038 nan 8.210 nan 0.000 0.407 207 F N 1.042 121.091 119.950 0.165 0.000 2.216 207 F HA -0.197 4.326 4.527 -0.006 0.000 0.300 207 F C 2.319 178.164 175.800 0.076 0.000 1.085 207 F CA 1.329 59.379 58.000 0.084 0.000 1.326 207 F CB -1.220 37.789 39.000 0.015 0.000 1.027 207 F HN 0.160 nan 8.300 nan 0.000 0.497 208 N N 0.465 119.314 118.700 0.248 0.000 2.166 208 N HA -0.153 4.583 4.740 -0.007 0.000 0.186 208 N C 1.788 177.360 175.510 0.103 0.000 1.019 208 N CA 1.443 54.574 53.050 0.134 0.000 0.856 208 N CB -0.247 38.290 38.487 0.083 0.000 0.993 208 N HN 0.168 nan 8.380 nan 0.000 0.426 209 A N -1.465 121.432 122.820 0.128 0.000 1.970 209 A HA 0.022 4.338 4.320 -0.007 0.000 0.216 209 A C 1.282 178.812 177.584 -0.090 0.000 1.170 209 A CA 0.788 52.833 52.037 0.013 0.000 0.645 209 A CB -0.517 18.478 19.000 -0.007 0.000 0.816 209 A HN 0.471 nan 8.150 nan 0.000 0.447 210 Y N 0.670 121.064 120.300 0.156 0.000 2.458 210 Y HA 0.141 4.686 4.550 -0.007 0.000 0.256 210 Y C 0.895 176.840 175.900 0.075 0.000 1.159 210 Y CA -0.161 58.050 58.100 0.184 0.000 1.261 210 Y CB 0.277 38.980 38.460 0.406 0.000 1.119 210 Y HN 0.288 nan 8.280 nan 0.000 0.524 211 K N 1.492 121.969 120.400 0.129 0.000 2.355 211 K HA 0.213 4.529 4.320 -0.007 0.000 0.270 211 K C -2.784 173.830 176.600 0.022 0.000 1.003 211 K CA -1.625 54.681 56.287 0.032 0.000 0.957 211 K CB 0.042 32.551 32.500 0.015 0.000 0.939 211 K HN -0.097 nan 8.250 nan 0.000 0.482 212 P HA 0.176 nan 4.420 nan 0.000 0.275 212 P C -2.501 174.800 177.300 0.003 0.000 1.266 212 P CA -1.544 61.561 63.100 0.008 0.000 0.793 212 P CB -0.620 31.078 31.700 -0.004 0.000 1.074 213 P HA -0.063 nan 4.420 nan 0.000 0.263 213 P C 0.860 178.159 177.300 -0.002 0.000 1.175 213 P CA 1.217 64.321 63.100 0.006 0.000 0.761 213 P CB -0.243 31.463 31.700 0.011 0.000 0.794 214 G N 1.644 110.443 108.800 -0.002 0.000 2.166 214 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.260 214 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.260 214 G C 0.584 175.476 174.900 -0.013 0.000 0.986 214 G CA 0.092 45.187 45.100 -0.007 0.000 0.683 214 G HN 0.930 nan 8.290 nan 0.000 0.527 215 G N -0.886 107.905 108.800 -0.015 0.000 2.599 215 G HA2 0.615 4.571 3.960 -0.007 0.000 0.264 215 G HA3 0.615 4.571 3.960 -0.007 0.000 0.264 215 G C -0.260 174.628 174.900 -0.020 0.000 1.200 215 G CA 0.381 45.466 45.100 -0.025 0.000 0.896 215 G HN 0.758 nan 8.290 nan 0.000 0.536 216 K N -0.679 119.705 120.400 -0.027 0.000 2.525 216 K HA 0.501 4.817 4.320 -0.007 0.000 0.254 216 K C -1.301 175.289 176.600 -0.017 0.000 0.934 216 K CA -0.595 55.681 56.287 -0.017 0.000 0.802 216 K CB 1.967 34.457 32.500 -0.018 0.000 1.295 216 K HN 0.310 nan 8.250 nan 0.000 0.433 217 V N 3.356 123.273 119.914 0.005 0.000 2.435 217 V HA 0.606 4.722 4.120 -0.007 0.000 0.290 217 V C -0.500 175.607 176.094 0.021 0.000 1.030 217 V CA -0.521 61.793 62.300 0.024 0.000 0.881 217 V CB 1.849 33.720 31.823 0.080 0.000 0.983 217 V HN 0.880 nan 8.190 nan 0.000 0.445 218 T N 5.878 120.447 114.554 0.025 0.000 2.841 218 T HA 0.617 4.963 4.350 -0.007 0.000 0.283 218 T C -0.782 173.949 174.700 0.052 0.000 1.000 218 T CA -0.334 61.783 62.100 0.029 0.000 0.977 218 T CB 1.599 70.485 68.868 0.030 0.000 0.979 218 T HN 0.548 nan 8.240 nan 0.000 0.446 219 L N 3.792 125.044 121.223 0.048 0.000 2.341 219 L HA 0.776 5.112 4.340 -0.007 0.000 0.278 219 L C -0.361 176.554 176.870 0.074 0.000 1.005 219 L CA -0.652 54.228 54.840 0.066 0.000 0.818 219 L CB 0.563 42.652 42.059 0.049 0.000 1.259 219 L HN 0.968 nan 8.230 nan 0.000 0.418 220 C N 2.607 121.978 119.300 0.117 0.000 2.454 220 C HA 0.726 5.182 4.460 -0.007 0.000 0.336 220 C C -0.742 174.379 174.990 0.218 0.000 1.189 220 C CA -0.979 58.123 59.018 0.141 0.000 1.877 220 C CB 0.953 28.817 27.740 0.207 0.000 2.348 220 C HN 0.813 nan 8.230 nan 0.000 0.508 221 Y N 2.018 122.339 120.300 0.034 0.000 2.470 221 Y HA 0.510 5.056 4.550 -0.006 0.000 0.341 221 Y C 1.261 177.182 175.900 0.034 0.000 1.021 221 Y CA -1.279 56.843 58.100 0.035 0.000 1.025 221 Y CB 1.415 39.889 38.460 0.024 0.000 1.266 221 Y HN 0.907 nan 8.280 nan 0.000 0.448 222 R N 1.859 122.102 120.500 -0.429 0.000 2.237 222 R HA 0.050 4.386 4.340 -0.007 0.000 0.219 222 R C -0.561 175.415 176.300 -0.541 0.000 1.080 222 R CA 1.084 56.960 56.100 -0.373 0.000 0.995 222 R CB -0.259 29.904 30.300 -0.227 0.000 0.875 222 R HN 0.591 nan 8.270 nan 0.000 0.462 223 N N 0.015 118.036 118.700 -1.133 0.000 2.776 223 N HA 0.071 4.807 4.740 -0.007 0.000 0.319 223 N C -0.044 175.322 175.510 -0.240 0.000 1.316 223 N CA -0.687 51.990 53.050 -0.623 0.000 0.890 223 N CB 0.407 38.604 38.487 -0.483 0.000 1.165 223 N HN -0.094 nan 8.380 nan 0.000 0.596 224 N N -0.394 118.288 118.700 -0.030 0.000 2.416 224 N HA 0.102 4.838 4.740 -0.007 0.000 0.177 224 N C -1.133 174.457 175.510 0.134 0.000 1.036 224 N CA 0.509 53.586 53.050 0.046 0.000 0.901 224 N CB 0.175 38.679 38.487 0.029 0.000 0.976 224 N HN 0.327 nan 8.380 nan 0.000 0.444 225 L N 1.208 122.585 121.223 0.256 0.000 2.580 225 L HA 0.413 4.749 4.340 -0.007 0.000 0.266 225 L C -0.513 176.469 176.870 0.187 0.000 0.955 225 L CA -0.972 53.979 54.840 0.184 0.000 0.886 225 L CB 0.853 42.981 42.059 0.114 0.000 1.263 225 L HN 0.152 nan 8.230 nan 0.000 0.406 226 I N 2.390 122.979 120.570 0.032 0.000 3.161 226 I HA 0.187 4.353 4.170 -0.007 0.000 0.284 226 I C 0.464 176.463 176.117 -0.197 0.000 1.252 226 I CA -0.347 60.796 61.300 -0.261 0.000 1.374 226 I CB 0.170 38.056 38.000 -0.190 0.000 1.359 226 I HN 0.789 nan 8.210 nan 0.000 0.606 227 L N 1.006 122.072 121.223 -0.261 0.000 3.608 227 L HA -0.174 4.162 4.340 -0.007 0.000 0.422 227 L C 0.671 177.642 176.870 0.168 0.000 1.260 227 L CA 0.296 55.113 54.840 -0.039 0.000 0.889 227 L CB -1.496 40.465 42.059 -0.164 0.000 1.821 227 L HN 0.748 nan 8.230 nan 0.000 0.884 228 R N 0.241 120.793 120.500 0.088 0.000 2.697 228 R HA 0.189 4.525 4.340 -0.007 0.000 0.265 228 R C 1.463 177.858 176.300 0.159 0.000 1.009 228 R CA 1.442 57.624 56.100 0.137 0.000 1.099 228 R CB 0.275 30.666 30.300 0.152 0.000 0.965 228 R HN 0.521 nan 8.270 nan 0.000 0.428 229 G N 1.909 110.744 108.800 0.059 0.000 2.258 229 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.233 229 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.233 229 G C -0.046 174.695 174.900 -0.264 0.000 1.006 229 G CA -0.270 44.768 45.100 -0.103 0.000 0.620 229 G HN 0.484 nan 8.290 nan 0.000 0.511 230 F N 1.744 121.676 119.950 -0.031 0.000 2.411 230 F HA 0.515 5.038 4.527 -0.007 0.000 0.324 230 F C 0.875 176.603 175.800 -0.121 0.000 1.086 230 F CA -0.378 57.588 58.000 -0.057 0.000 1.028 230 F CB 0.623 39.599 39.000 -0.039 0.000 1.284 230 F HN 0.057 nan 8.300 nan 0.000 0.501 231 D N 1.381 121.760 120.400 -0.034 0.000 2.472 231 D HA -0.088 4.548 4.640 -0.007 0.000 0.237 231 D C 0.790 177.073 176.300 -0.028 0.000 1.141 231 D CA 0.239 54.129 54.000 -0.184 0.000 0.875 231 D CB 0.994 41.628 40.800 -0.276 0.000 1.192 231 D HN 0.792 nan 8.370 nan 0.000 0.450 232 E N 1.931 122.118 120.200 -0.021 0.000 2.072 232 E HA -0.163 4.183 4.350 -0.007 0.000 0.191 232 E C 1.434 178.047 176.600 0.022 0.000 0.985 232 E CA 1.235 57.646 56.400 0.018 0.000 0.801 232 E CB 0.181 29.899 29.700 0.030 0.000 0.750 232 E HN 0.598 nan 8.360 nan 0.000 0.452 233 T N 1.484 116.055 114.554 0.028 0.000 2.720 233 T HA -0.176 4.170 4.350 -0.007 0.000 0.268 233 T C 1.920 176.622 174.700 0.003 0.000 1.037 233 T CA 1.457 63.573 62.100 0.027 0.000 1.144 233 T CB -0.233 68.664 68.868 0.048 0.000 0.864 233 T HN 0.194 nan 8.240 nan 0.000 0.444 234 I N 0.838 121.405 120.570 -0.004 0.000 2.179 234 I HA -0.215 3.951 4.170 -0.007 0.000 0.242 234 I C 2.793 178.889 176.117 -0.034 0.000 1.088 234 I CA 1.417 62.700 61.300 -0.028 0.000 1.357 234 I CB -0.354 37.638 38.000 -0.014 0.000 1.051 234 I HN 0.154 nan 8.210 nan 0.000 0.409 235 R N 0.682 121.178 120.500 -0.008 0.000 2.117 235 R HA -0.207 4.129 4.340 -0.007 0.000 0.243 235 R C 2.108 178.395 176.300 -0.021 0.000 1.143 235 R CA 1.648 57.738 56.100 -0.017 0.000 0.968 235 R CB -0.366 29.946 30.300 0.019 0.000 0.863 235 R HN 0.536 nan 8.270 nan 0.000 0.444 236 E N 0.063 120.258 120.200 -0.009 0.000 2.076 236 E HA -0.111 4.235 4.350 -0.007 0.000 0.190 236 E C 1.888 178.480 176.600 -0.014 0.000 0.979 236 E CA 0.407 56.804 56.400 -0.005 0.000 0.807 236 E CB 0.044 29.746 29.700 0.004 0.000 0.761 236 E HN 0.253 nan 8.360 nan 0.000 0.454 237 E N 0.996 121.185 120.200 -0.020 0.000 2.051 237 E HA -0.127 4.220 4.350 -0.007 0.000 0.192 237 E C 2.335 178.915 176.600 -0.034 0.000 0.991 237 E CA 0.633 57.018 56.400 -0.025 0.000 0.799 237 E CB -0.233 29.443 29.700 -0.040 0.000 0.748 237 E HN 0.061 nan 8.360 nan 0.000 0.449 238 V N 1.191 121.071 119.914 -0.057 0.000 2.407 238 V HA -0.249 3.867 4.120 -0.007 0.000 0.248 238 V C 2.341 178.404 176.094 -0.051 0.000 1.055 238 V CA 2.072 64.332 62.300 -0.068 0.000 1.049 238 V CB -0.795 30.962 31.823 -0.110 0.000 0.662 238 V HN 0.290 nan 8.190 nan 0.000 0.455 239 T N -0.392 114.136 114.554 -0.045 0.000 2.684 239 T HA -0.244 4.102 4.350 -0.007 0.000 0.267 239 T C 1.943 176.621 174.700 -0.036 0.000 1.036 239 T CA 1.689 63.768 62.100 -0.036 0.000 1.148 239 T CB -0.213 68.642 68.868 -0.021 0.000 0.863 239 T HN 0.479 nan 8.240 nan 0.000 0.436 240 K N 0.704 121.088 120.400 -0.027 0.000 2.097 240 K HA -0.036 4.280 4.320 -0.007 0.000 0.205 240 K C 2.636 179.211 176.600 -0.041 0.000 1.050 240 K CA 1.068 57.339 56.287 -0.028 0.000 0.938 240 K CB -0.090 32.408 32.500 -0.004 0.000 0.718 240 K HN 0.425 nan 8.250 nan 0.000 0.442 241 Q N 0.531 120.329 119.800 -0.004 0.000 2.172 241 Q HA -0.040 4.296 4.340 -0.007 0.000 0.200 241 Q C 2.131 178.096 176.000 -0.058 0.000 0.964 241 Q CA 0.814 56.642 55.803 0.041 0.000 0.855 241 Q CB 0.011 28.827 28.738 0.131 0.000 0.918 241 Q HN 0.281 nan 8.270 nan 0.000 0.444 242 L N -0.014 121.176 121.223 -0.056 0.000 2.017 242 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 242 L C 2.414 179.222 176.870 -0.103 0.000 1.073 242 L CA 1.309 56.109 54.840 -0.066 0.000 0.745 242 L CB -0.841 41.191 42.059 -0.045 0.000 0.894 242 L HN 0.224 nan 8.230 nan 0.000 0.432 243 T N 0.175 114.667 114.554 -0.103 0.000 2.652 243 T HA -0.236 4.110 4.350 -0.007 0.000 0.267 243 T C 2.007 176.595 174.700 -0.186 0.000 1.039 243 T CA 1.550 63.582 62.100 -0.112 0.000 1.153 243 T CB -0.351 68.466 68.868 -0.085 0.000 0.863 243 T HN 0.460 nan 8.240 nan 0.000 0.428 244 A N 1.651 124.293 122.820 -0.297 0.000 1.978 244 A HA -0.119 4.198 4.320 -0.007 0.000 0.220 244 A C 2.048 179.308 177.584 -0.541 0.000 1.170 244 A CA 1.626 53.349 52.037 -0.522 0.000 0.636 244 A CB -0.585 17.825 19.000 -0.983 0.000 0.810 244 A HN 0.424 nan 8.150 nan 0.000 0.448 245 N N -1.143 117.311 118.700 -0.410 0.000 2.314 245 N HA 0.226 4.962 4.740 -0.007 0.000 0.200 245 N C 0.891 176.325 175.510 -0.126 0.000 1.135 245 N CA 1.002 53.911 53.050 -0.235 0.000 0.835 245 N CB 0.104 38.523 38.487 -0.113 0.000 0.989 245 N HN 0.571 nan 8.380 nan 0.000 0.478 246 G N -0.084 108.639 108.800 -0.128 0.000 2.175 246 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.244 246 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.244 246 G C 0.052 174.924 174.900 -0.047 0.000 0.982 246 G CA -0.050 45.006 45.100 -0.074 0.000 0.641 246 G HN 0.302 nan 8.290 nan 0.000 0.527 247 I N 1.076 121.618 120.570 -0.046 0.000 2.474 247 I HA 0.420 4.587 4.170 -0.007 0.000 0.287 247 I C 0.536 176.636 176.117 -0.028 0.000 1.048 247 I CA -0.519 60.768 61.300 -0.021 0.000 1.383 247 I CB 1.340 39.335 38.000 -0.009 0.000 1.412 247 I HN 0.199 nan 8.210 nan 0.000 0.531 248 E N 7.476 127.666 120.200 -0.017 0.000 2.146 248 E HA 0.311 4.657 4.350 -0.007 0.000 0.282 248 E C -1.110 175.480 176.600 -0.016 0.000 0.989 248 E CA -0.431 55.955 56.400 -0.024 0.000 0.799 248 E CB 0.670 30.354 29.700 -0.027 0.000 1.088 248 E HN 0.279 nan 8.360 nan 0.000 0.397 249 I N 5.909 126.467 120.570 -0.021 0.000 2.297 249 I HA 0.216 4.382 4.170 -0.007 0.000 0.291 249 I C 0.013 176.117 176.117 -0.022 0.000 1.033 249 I CA -0.345 60.949 61.300 -0.009 0.000 1.253 249 I CB 0.534 38.530 38.000 -0.007 0.000 1.396 249 I HN 0.703 nan 8.210 nan 0.000 0.476 250 M N 6.575 126.158 119.600 -0.028 0.000 2.206 250 M HA 0.185 4.661 4.480 -0.007 0.000 0.353 250 M C 0.449 176.731 176.300 -0.030 0.000 1.242 250 M CA -0.373 54.882 55.300 -0.075 0.000 1.179 250 M CB 0.752 33.246 32.600 -0.176 0.000 1.374 250 M HN 0.595 nan 8.290 nan 0.000 0.427 251 T N -1.022 113.526 114.554 -0.011 0.000 2.847 251 T HA 0.312 4.658 4.350 -0.007 0.000 0.279 251 T C 0.788 175.460 174.700 -0.047 0.000 0.984 251 T CA -0.772 61.342 62.100 0.023 0.000 0.988 251 T CB 0.651 69.560 68.868 0.067 0.000 1.040 251 T HN 0.744 nan 8.240 nan 0.000 0.528 252 N N 0.987 119.639 118.700 -0.080 0.000 2.716 252 N HA -0.147 4.589 4.740 -0.007 0.000 0.250 252 N C -0.767 174.692 175.510 -0.086 0.000 1.033 252 N CA 0.890 53.881 53.050 -0.098 0.000 0.727 252 N CB -0.782 37.661 38.487 -0.072 0.000 0.950 252 N HN 0.740 nan 8.380 nan 0.000 0.541 253 E N 0.453 120.609 120.200 -0.073 0.000 2.314 253 E HA 0.496 4.842 4.350 -0.007 0.000 0.272 253 E C -0.684 175.996 176.600 0.133 0.000 0.884 253 E CA -0.645 55.741 56.400 -0.025 0.000 0.753 253 E CB 2.267 31.807 29.700 -0.266 0.000 1.213 253 E HN 0.216 nan 8.360 nan 0.000 0.432 254 N N 1.631 120.501 118.700 0.283 0.000 2.455 254 N HA 0.355 5.091 4.740 -0.007 0.000 0.285 254 N C -3.030 172.598 175.510 0.197 0.000 1.080 254 N CA -1.661 51.516 53.050 0.212 0.000 0.932 254 N CB 2.036 40.565 38.487 0.070 0.000 1.610 254 N HN -0.003 nan 8.380 nan 0.000 0.493 255 P HA 0.177 nan 4.420 nan 0.000 0.268 255 P C -0.515 176.694 177.300 -0.151 0.000 1.204 255 P CA 0.016 62.926 63.100 -0.317 0.000 0.768 255 P CB 1.043 32.536 31.700 -0.346 0.000 0.842 256 A N 3.742 126.465 122.820 -0.162 0.000 2.192 256 A HA 0.197 4.513 4.320 -0.007 0.000 0.208 256 A C 0.400 177.930 177.584 -0.090 0.000 1.220 256 A CA 0.789 52.776 52.037 -0.083 0.000 0.900 256 A CB -0.098 18.877 19.000 -0.042 0.000 0.937 256 A HN 0.599 nan 8.150 nan 0.000 0.487 257 K N -1.966 118.351 120.400 -0.139 0.000 2.597 257 K HA 0.642 4.958 4.320 -0.007 0.000 0.282 257 K C -1.822 174.708 176.600 -0.118 0.000 0.975 257 K CA -0.770 55.460 56.287 -0.095 0.000 0.867 257 K CB 1.566 34.039 32.500 -0.045 0.000 1.465 257 K HN -0.087 nan 8.250 nan 0.000 0.417 258 V N 1.322 121.211 119.914 -0.041 0.000 2.638 258 V HA 0.552 4.668 4.120 -0.007 0.000 0.306 258 V C -0.753 175.391 176.094 0.084 0.000 1.052 258 V CA -0.579 61.711 62.300 -0.017 0.000 0.885 258 V CB 1.787 33.616 31.823 0.009 0.000 0.999 258 V HN 0.966 nan 8.190 nan 0.000 0.424 259 S N 4.625 120.351 115.700 0.044 0.000 2.568 259 S HA 0.772 5.238 4.470 -0.007 0.000 0.302 259 S C -0.792 173.719 174.600 -0.148 0.000 1.082 259 S CA -0.823 57.385 58.200 0.013 0.000 1.009 259 S CB 1.806 65.038 63.200 0.054 0.000 1.069 259 S HN 0.556 nan 8.310 nan 0.000 0.500 260 L N 2.657 123.664 121.223 -0.359 0.000 2.305 260 L HA 0.360 4.696 4.340 -0.007 0.000 0.281 260 L C 0.039 176.811 176.870 -0.163 0.000 1.085 260 L CA -0.660 53.961 54.840 -0.365 0.000 0.813 260 L CB 0.674 42.433 42.059 -0.500 0.000 1.157 260 L HN 0.733 nan 8.230 nan 0.000 0.436 261 N N 0.759 119.393 118.700 -0.110 0.000 2.424 261 N HA 0.065 4.801 4.740 -0.007 0.000 0.257 261 N C 1.143 176.607 175.510 -0.076 0.000 1.250 261 N CA 0.110 53.111 53.050 -0.081 0.000 0.946 261 N CB 1.105 39.557 38.487 -0.059 0.000 1.175 261 N HN 0.598 nan 8.380 nan 0.000 0.477 262 T N -2.750 111.767 114.554 -0.063 0.000 2.962 262 T HA -0.156 4.190 4.350 -0.007 0.000 0.270 262 T C 0.852 175.527 174.700 -0.042 0.000 1.088 262 T CA 1.025 63.095 62.100 -0.049 0.000 1.127 262 T CB -0.168 68.675 68.868 -0.041 0.000 0.883 262 T HN 0.589 nan 8.240 nan 0.000 0.493 263 D N 0.924 121.299 120.400 -0.042 0.000 2.349 263 D HA 0.206 4.842 4.640 -0.007 0.000 0.224 263 D C 1.696 177.973 176.300 -0.038 0.000 1.029 263 D CA 0.631 54.610 54.000 -0.035 0.000 0.879 263 D CB -0.708 40.073 40.800 -0.031 0.000 0.906 263 D HN 0.595 nan 8.370 nan 0.000 0.528 264 G N 0.161 108.931 108.800 -0.051 0.000 2.195 264 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.246 264 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.246 264 G C 0.525 175.388 174.900 -0.063 0.000 0.984 264 G CA 0.485 45.551 45.100 -0.056 0.000 0.633 264 G HN 0.824 nan 8.290 nan 0.000 0.525 265 S N -0.452 115.214 115.700 -0.056 0.000 2.606 265 S HA 0.676 5.142 4.470 -0.007 0.000 0.257 265 S C 0.019 174.583 174.600 -0.060 0.000 1.327 265 S CA 0.306 58.474 58.200 -0.054 0.000 0.984 265 S CB 1.530 64.707 63.200 -0.039 0.000 0.941 265 S HN 0.329 nan 8.310 nan 0.000 0.576 266 K N 0.267 120.640 120.400 -0.046 0.000 2.270 266 K HA 0.449 4.766 4.320 -0.007 0.000 0.255 266 K C -1.248 175.359 176.600 0.012 0.000 0.936 266 K CA -0.455 55.806 56.287 -0.042 0.000 0.809 266 K CB 1.244 33.713 32.500 -0.052 0.000 1.131 266 K HN 0.798 nan 8.250 nan 0.000 0.427 267 H N 1.462 120.483 119.070 -0.081 0.000 2.638 267 H HA 0.483 5.035 4.556 -0.007 0.000 0.303 267 H C -1.236 174.043 175.328 -0.081 0.000 1.034 267 H CA -0.666 55.345 56.048 -0.062 0.000 1.225 267 H CB 0.538 30.268 29.762 -0.052 0.000 1.394 267 H HN 0.224 nan 8.280 nan 0.000 0.477 268 V N 5.722 125.385 119.914 -0.417 0.000 2.407 268 V HA 0.283 4.399 4.120 -0.007 0.000 0.278 268 V C 0.153 175.900 176.094 -0.580 0.000 1.037 268 V CA -0.533 61.488 62.300 -0.464 0.000 0.900 268 V CB 1.442 32.976 31.823 -0.482 0.000 0.983 268 V HN 0.879 nan 8.190 nan 0.000 0.459 269 T N 6.035 120.302 114.554 -0.478 0.000 2.771 269 T HA 0.612 4.958 4.350 -0.007 0.000 0.281 269 T C -0.358 174.142 174.700 -0.333 0.000 0.982 269 T CA -0.066 61.854 62.100 -0.299 0.000 0.978 269 T CB 0.473 69.257 68.868 -0.141 0.000 0.930 269 T HN 0.278 nan 8.240 nan 0.000 0.447 270 F N 0.978 120.884 119.950 -0.074 0.000 2.370 270 F HA 0.317 4.840 4.527 -0.007 0.000 0.319 270 F C 2.002 177.780 175.800 -0.036 0.000 1.129 270 F CA -0.809 57.161 58.000 -0.050 0.000 1.109 270 F CB 0.659 39.631 39.000 -0.046 0.000 1.262 270 F HN 0.623 nan 8.300 nan 0.000 0.534 271 E N 0.321 120.616 120.200 0.157 0.000 2.114 271 E HA -0.246 4.100 4.350 -0.007 0.000 0.199 271 E C 2.110 178.755 176.600 0.076 0.000 1.008 271 E CA 1.979 58.428 56.400 0.082 0.000 0.810 271 E CB -0.171 29.563 29.700 0.058 0.000 0.739 271 E HN 0.646 nan 8.360 nan 0.000 0.456 272 S N -1.186 114.571 115.700 0.095 0.000 2.474 272 S HA 0.003 4.469 4.470 -0.007 0.000 0.235 272 S C 1.682 176.313 174.600 0.052 0.000 0.997 272 S CA 0.848 59.078 58.200 0.050 0.000 0.949 272 S CB 0.286 63.496 63.200 0.016 0.000 0.766 272 S HN 0.467 nan 8.310 nan 0.000 0.517 273 G N 0.546 109.397 108.800 0.085 0.000 2.232 273 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.226 273 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.226 273 G C 0.114 175.069 174.900 0.090 0.000 0.996 273 G CA 0.043 45.186 45.100 0.071 0.000 0.626 273 G HN 0.601 nan 8.290 nan 0.000 0.509 274 K N 1.300 121.761 120.400 0.103 0.000 2.286 274 K HA 0.500 4.816 4.320 -0.007 0.000 0.256 274 K C 0.834 177.591 176.600 0.263 0.000 0.999 274 K CA 1.092 57.442 56.287 0.105 0.000 0.908 274 K CB 0.430 32.901 32.500 -0.048 0.000 0.981 274 K HN 0.515 nan 8.250 nan 0.000 0.500 275 T N -0.936 113.736 114.554 0.198 0.000 2.864 275 T HA 0.678 5.024 4.350 -0.007 0.000 0.299 275 T C -1.560 173.247 174.700 0.178 0.000 1.166 275 T CA -1.033 61.160 62.100 0.155 0.000 1.007 275 T CB 1.282 70.134 68.868 -0.027 0.000 1.219 275 T HN 0.315 nan 8.240 nan 0.000 0.506 276 L N 1.011 122.286 121.223 0.086 0.000 2.565 276 L HA 0.646 4.982 4.340 -0.007 0.000 0.261 276 L C -2.130 174.756 176.870 0.026 0.000 0.932 276 L CA -0.254 54.654 54.840 0.114 0.000 0.878 276 L CB 2.241 44.452 42.059 0.253 0.000 1.333 276 L HN 0.854 nan 8.230 nan 0.000 0.409 277 D N 3.346 123.783 120.400 0.063 0.000 2.193 277 D HA 0.711 5.347 4.640 -0.007 0.000 0.244 277 D C -0.633 175.674 176.300 0.011 0.000 1.064 277 D CA 0.116 54.148 54.000 0.054 0.000 0.845 277 D CB 1.982 42.840 40.800 0.097 0.000 1.148 277 D HN 0.484 nan 8.370 nan 0.000 0.464 278 V N -0.867 119.036 119.914 -0.018 0.000 3.159 278 V HA 0.452 4.568 4.120 -0.007 0.000 0.308 278 V C 0.029 176.082 176.094 -0.069 0.000 1.190 278 V CA -0.801 61.470 62.300 -0.050 0.000 1.037 278 V CB 2.331 34.116 31.823 -0.062 0.000 1.060 278 V HN 0.322 nan 8.190 nan 0.000 0.437 279 D N 0.509 120.848 120.400 -0.100 0.000 2.194 279 D HA 0.111 4.747 4.640 -0.007 0.000 0.204 279 D C 0.393 176.616 176.300 -0.129 0.000 0.964 279 D CA 1.447 55.380 54.000 -0.111 0.000 0.846 279 D CB 0.886 41.610 40.800 -0.128 0.000 0.962 279 D HN 0.382 nan 8.370 nan 0.000 0.490 280 V N 1.273 121.085 119.914 -0.171 0.000 2.686 280 V HA 0.228 4.344 4.120 -0.007 0.000 0.306 280 V C -0.373 175.624 176.094 -0.161 0.000 1.065 280 V CA -0.799 61.388 62.300 -0.188 0.000 0.894 280 V CB 2.955 34.587 31.823 -0.318 0.000 1.004 280 V HN -0.266 nan 8.190 nan 0.000 0.424 281 V N 5.660 125.507 119.914 -0.112 0.000 2.334 281 V HA 0.438 4.554 4.120 -0.007 0.000 0.281 281 V C 0.020 176.060 176.094 -0.090 0.000 1.016 281 V CA -0.267 61.979 62.300 -0.090 0.000 0.832 281 V CB 1.441 33.221 31.823 -0.072 0.000 0.999 281 V HN 0.892 nan 8.190 nan 0.000 0.439 282 M N 6.310 125.858 119.600 -0.088 0.000 2.055 282 M HA 0.463 4.939 4.480 -0.007 0.000 0.347 282 M C -0.606 175.645 176.300 -0.082 0.000 1.123 282 M CA -0.475 54.767 55.300 -0.096 0.000 1.035 282 M CB 0.797 33.348 32.600 -0.081 0.000 1.484 282 M HN 0.457 nan 8.290 nan 0.000 0.428 283 M N 4.126 123.672 119.600 -0.091 0.000 2.194 283 M HA 0.239 4.715 4.480 -0.007 0.000 0.347 283 M C 0.089 176.331 176.300 -0.097 0.000 1.439 283 M CA 0.177 55.434 55.300 -0.072 0.000 1.131 283 M CB 0.418 32.979 32.600 -0.064 0.000 1.733 283 M HN 0.773 nan 8.290 nan 0.000 0.467 284 A N 4.861 127.639 122.820 -0.070 0.000 2.959 284 A HA 0.367 4.683 4.320 -0.007 0.000 0.280 284 A C 0.903 178.465 177.584 -0.037 0.000 0.953 284 A CA -0.438 51.546 52.037 -0.088 0.000 1.047 284 A CB -0.402 18.530 19.000 -0.114 0.000 1.147 284 A HN 0.937 nan 8.150 nan 0.000 0.489 285 I N -3.868 116.700 120.570 -0.004 0.000 3.578 285 I HA 0.545 4.711 4.170 -0.007 0.000 0.295 285 I C 0.682 176.828 176.117 0.049 0.000 1.280 285 I CA 0.527 61.853 61.300 0.044 0.000 1.347 285 I CB 0.357 38.392 38.000 0.057 0.000 1.051 285 I HN 0.340 nan 8.210 nan 0.000 0.460 286 G N 0.975 109.790 108.800 0.024 0.000 2.316 286 G HA2 0.437 4.393 3.960 -0.007 0.000 0.296 286 G HA3 0.437 4.393 3.960 -0.007 0.000 0.296 286 G C -1.627 173.299 174.900 0.044 0.000 1.399 286 G CA -1.109 44.021 45.100 0.050 0.000 0.833 286 G HN 0.159 nan 8.290 nan 0.000 0.565 287 R N -0.489 120.058 120.500 0.080 0.000 2.628 287 R HA 0.644 4.980 4.340 -0.007 0.000 0.288 287 R C -0.261 176.115 176.300 0.126 0.000 0.980 287 R CA -0.808 55.351 56.100 0.098 0.000 0.891 287 R CB 2.237 32.605 30.300 0.112 0.000 1.188 287 R HN 0.732 nan 8.270 nan 0.000 0.450 288 I N -0.882 119.779 120.570 0.152 0.000 2.562 288 I HA 0.603 4.769 4.170 -0.007 0.000 0.301 288 I C -2.506 173.713 176.117 0.170 0.000 1.003 288 I CA -3.200 58.188 61.300 0.147 0.000 1.127 288 I CB 1.876 39.957 38.000 0.134 0.000 1.304 288 I HN 0.259 nan 8.210 nan 0.000 0.446 289 P HA 0.008 nan 4.420 nan 0.000 0.264 289 P C -0.878 176.500 177.300 0.131 0.000 1.183 289 P CA -0.001 63.176 63.100 0.127 0.000 0.763 289 P CB 0.373 32.130 31.700 0.095 0.000 0.807 290 R N 2.525 123.107 120.500 0.136 0.000 3.171 290 R HA 0.165 4.501 4.340 -0.007 0.000 0.241 290 R C 0.657 176.994 176.300 0.063 0.000 1.421 290 R CA 0.052 56.218 56.100 0.109 0.000 1.444 290 R CB -0.521 29.863 30.300 0.139 0.000 1.247 290 R HN 0.507 nan 8.270 nan 0.000 0.636 291 T N -1.582 113.002 114.554 0.051 0.000 3.023 291 T HA 0.048 4.394 4.350 -0.007 0.000 0.253 291 T C 1.321 176.031 174.700 0.016 0.000 1.038 291 T CA -0.128 61.994 62.100 0.037 0.000 0.962 291 T CB 0.093 68.984 68.868 0.038 0.000 1.018 291 T HN 0.297 nan 8.240 nan 0.000 0.521 292 N N 1.952 120.654 118.700 0.002 0.000 2.331 292 N HA -0.064 4.672 4.740 -0.007 0.000 0.180 292 N C 0.609 176.101 175.510 -0.031 0.000 1.019 292 N CA 1.092 54.131 53.050 -0.018 0.000 0.881 292 N CB -0.008 38.458 38.487 -0.035 0.000 0.972 292 N HN 0.493 nan 8.380 nan 0.000 0.435 293 D N -0.003 120.386 120.400 -0.019 0.000 2.349 293 D HA 0.079 4.715 4.640 -0.007 0.000 0.214 293 D C 1.615 177.925 176.300 0.016 0.000 1.063 293 D CA -0.046 53.946 54.000 -0.014 0.000 0.847 293 D CB 0.523 41.346 40.800 0.037 0.000 0.933 293 D HN 0.272 nan 8.370 nan 0.000 0.513 294 L N 0.472 121.704 121.223 0.015 0.000 2.492 294 L HA -0.022 4.314 4.340 -0.007 0.000 0.223 294 L C 0.211 177.081 176.870 0.000 0.000 1.132 294 L CA 0.269 55.118 54.840 0.014 0.000 0.850 294 L CB -0.088 41.981 42.059 0.017 0.000 0.966 294 L HN -0.133 nan 8.230 nan 0.000 0.454 295 Q N -0.230 119.566 119.800 -0.008 0.000 2.463 295 Q HA -0.226 4.110 4.340 -0.007 0.000 0.299 295 Q C 1.050 177.043 176.000 -0.012 0.000 1.353 295 Q CA 0.589 56.384 55.803 -0.014 0.000 0.828 295 Q CB -2.252 26.475 28.738 -0.019 0.000 1.157 295 Q HN 0.523 nan 8.270 nan 0.000 0.436 296 L N -1.379 119.840 121.223 -0.007 0.000 2.187 296 L HA -0.157 4.179 4.340 -0.007 0.000 0.213 296 L C 2.287 179.152 176.870 -0.010 0.000 1.100 296 L CA 1.599 56.435 54.840 -0.007 0.000 0.765 296 L CB -0.482 41.577 42.059 0.000 0.000 0.904 296 L HN 0.528 nan 8.230 nan 0.000 0.437 297 G N -0.004 108.790 108.800 -0.010 0.000 2.479 297 G HA2 -0.262 3.695 3.960 -0.007 0.000 0.220 297 G HA3 -0.262 3.695 3.960 -0.007 0.000 0.220 297 G C 1.319 176.210 174.900 -0.014 0.000 1.115 297 G CA 0.559 45.652 45.100 -0.011 0.000 0.757 297 G HN 0.361 nan 8.290 nan 0.000 0.560 298 N N 0.073 118.764 118.700 -0.016 0.000 2.364 298 N HA -0.093 4.643 4.740 -0.007 0.000 0.183 298 N C 2.050 177.548 175.510 -0.020 0.000 1.022 298 N CA 1.571 54.610 53.050 -0.019 0.000 0.883 298 N CB 0.131 38.606 38.487 -0.021 0.000 0.965 298 N HN 0.483 nan 8.380 nan 0.000 0.438 299 V N -5.954 113.948 119.914 -0.020 0.000 3.451 299 V HA 0.542 4.658 4.120 -0.007 0.000 0.288 299 V C 1.042 177.123 176.094 -0.022 0.000 1.502 299 V CA 0.247 62.533 62.300 -0.024 0.000 1.026 299 V CB 0.174 31.978 31.823 -0.031 0.000 0.840 299 V HN 0.110 nan 8.190 nan 0.000 0.437 300 G N 1.037 109.828 108.800 -0.016 0.000 2.160 300 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.244 300 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.244 300 G C 0.052 174.946 174.900 -0.011 0.000 1.022 300 G CA 0.149 45.242 45.100 -0.012 0.000 0.741 300 G HN 0.866 nan 8.290 nan 0.000 0.508 301 V N 1.227 121.135 119.914 -0.011 0.000 2.529 301 V HA 0.178 4.294 4.120 -0.007 0.000 0.292 301 V C 1.125 177.221 176.094 0.003 0.000 1.028 301 V CA 0.290 62.586 62.300 -0.007 0.000 1.074 301 V CB 0.940 32.759 31.823 -0.007 0.000 0.958 301 V HN 0.358 nan 8.190 nan 0.000 0.481 302 K N 5.666 126.070 120.400 0.007 0.000 2.218 302 K HA 0.485 4.801 4.320 -0.007 0.000 0.276 302 K C -0.500 176.110 176.600 0.017 0.000 1.022 302 K CA -0.399 55.895 56.287 0.011 0.000 0.946 302 K CB 1.060 33.567 32.500 0.012 0.000 1.000 302 K HN 0.485 nan 8.250 nan 0.000 0.468 303 L N 1.586 122.820 121.223 0.017 0.000 2.399 303 L HA 0.254 4.590 4.340 -0.007 0.000 0.265 303 L C 1.045 177.928 176.870 0.022 0.000 1.089 303 L CA -0.726 54.127 54.840 0.022 0.000 0.802 303 L CB 1.299 43.371 42.059 0.022 0.000 1.180 303 L HN 0.772 nan 8.230 nan 0.000 0.454 304 T N -2.416 112.153 114.554 0.024 0.000 2.849 304 T HA 0.231 4.577 4.350 -0.007 0.000 0.284 304 T C -1.815 172.898 174.700 0.022 0.000 1.004 304 T CA -1.571 60.542 62.100 0.022 0.000 1.021 304 T CB 1.097 69.978 68.868 0.022 0.000 1.013 304 T HN 0.345 nan 8.240 nan 0.000 0.527 305 P HA -0.119 nan 4.420 nan 0.000 0.216 305 P C 1.256 178.570 177.300 0.024 0.000 1.154 305 P CA 1.408 64.519 63.100 0.019 0.000 0.865 305 P CB 0.037 31.747 31.700 0.017 0.000 0.789 306 K N -2.452 117.964 120.400 0.027 0.000 2.365 306 K HA 0.105 4.421 4.320 -0.007 0.000 0.199 306 K C 1.373 177.997 176.600 0.040 0.000 1.045 306 K CA 1.000 57.308 56.287 0.034 0.000 0.962 306 K CB -0.286 32.236 32.500 0.036 0.000 0.759 306 K HN 0.244 nan 8.250 nan 0.000 0.469 307 G N 0.672 109.495 108.800 0.038 0.000 2.192 307 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.193 307 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.193 307 G C 0.348 175.276 174.900 0.047 0.000 0.999 307 G CA -0.348 44.777 45.100 0.042 0.000 0.659 307 G HN 0.471 nan 8.290 nan 0.000 0.503 308 G N -0.365 108.463 108.800 0.047 0.000 2.569 308 G HA2 0.550 4.506 3.960 -0.007 0.000 0.249 308 G HA3 0.550 4.506 3.960 -0.007 0.000 0.249 308 G C 0.456 175.383 174.900 0.044 0.000 1.216 308 G CA 0.197 45.327 45.100 0.051 0.000 0.845 308 G HN 0.935 nan 8.290 nan 0.000 0.568 309 V N 1.448 121.391 119.914 0.049 0.000 2.485 309 V HA 0.026 4.142 4.120 -0.007 0.000 0.287 309 V C 0.858 176.978 176.094 0.044 0.000 1.022 309 V CA 0.098 62.426 62.300 0.046 0.000 1.067 309 V CB 0.790 32.644 31.823 0.053 0.000 0.967 309 V HN 0.829 nan 8.190 nan 0.000 0.479 310 Q N 4.467 124.289 119.800 0.037 0.000 2.311 310 Q HA 0.442 4.778 4.340 -0.007 0.000 0.272 310 Q C -0.586 175.443 176.000 0.047 0.000 1.012 310 Q CA -0.226 55.598 55.803 0.035 0.000 0.891 310 Q CB 1.181 29.936 28.738 0.029 0.000 1.201 310 Q HN 0.776 nan 8.270 nan 0.000 0.391 311 V N 0.595 120.540 119.914 0.051 0.000 3.159 311 V HA 0.523 4.639 4.120 -0.007 0.000 0.308 311 V C -0.678 175.459 176.094 0.071 0.000 1.190 311 V CA -1.047 61.299 62.300 0.077 0.000 1.037 311 V CB 1.760 33.641 31.823 0.096 0.000 1.060 311 V HN 0.966 nan 8.190 nan 0.000 0.437 312 D N 0.390 120.852 120.400 0.104 0.000 2.469 312 D HA 0.222 4.858 4.640 -0.007 0.000 0.278 312 D C 0.727 177.083 176.300 0.093 0.000 1.231 312 D CA -0.014 54.052 54.000 0.110 0.000 1.075 312 D CB 0.487 41.383 40.800 0.160 0.000 1.121 312 D HN 0.694 nan 8.370 nan 0.000 0.571 313 E N -1.577 118.660 120.200 0.062 0.000 2.409 313 E HA -0.034 4.312 4.350 -0.007 0.000 0.198 313 E C 0.652 177.092 176.600 -0.267 0.000 1.024 313 E CA 0.584 56.912 56.400 -0.119 0.000 0.861 313 E CB -0.280 29.255 29.700 -0.275 0.000 0.788 313 E HN 0.364 nan 8.360 nan 0.000 0.521 314 F N -0.359 119.625 119.950 0.056 0.000 2.639 314 F HA 0.200 4.722 4.527 -0.007 0.000 0.302 314 F C 0.660 176.488 175.800 0.046 0.000 1.097 314 F CA -0.152 57.868 58.000 0.033 0.000 1.294 314 F CB 0.604 39.609 39.000 0.008 0.000 1.027 314 F HN -0.230 nan 8.300 nan 0.000 0.550 315 S N -0.301 115.514 115.700 0.192 0.000 3.171 315 S HA -0.215 4.251 4.470 -0.007 0.000 0.279 315 S C 0.414 175.175 174.600 0.268 0.000 1.294 315 S CA 0.257 58.570 58.200 0.188 0.000 1.077 315 S CB -1.411 61.882 63.200 0.154 0.000 1.298 315 S HN 0.445 nan 8.310 nan 0.000 0.666 316 R N 2.342 123.013 120.500 0.284 0.000 2.340 316 R HA 0.418 4.755 4.340 -0.007 0.000 0.300 316 R C 1.090 177.487 176.300 0.162 0.000 1.069 316 R CA 0.355 56.633 56.100 0.297 0.000 0.984 316 R CB 0.459 30.922 30.300 0.272 0.000 1.003 316 R HN 0.505 nan 8.270 nan 0.000 0.459 317 T N -1.362 113.250 114.554 0.098 0.000 2.771 317 T HA -0.003 4.343 4.350 -0.007 0.000 0.290 317 T C 1.156 175.873 174.700 0.028 0.000 1.005 317 T CA -0.395 61.733 62.100 0.045 0.000 0.944 317 T CB 0.458 69.330 68.868 0.007 0.000 1.147 317 T HN 0.754 nan 8.240 nan 0.000 0.534 318 N N -0.934 117.775 118.700 0.015 0.000 2.512 318 N HA 0.032 4.768 4.740 -0.007 0.000 0.183 318 N C -0.121 175.382 175.510 -0.012 0.000 1.073 318 N CA -0.064 52.991 53.050 0.008 0.000 0.911 318 N CB -0.093 38.398 38.487 0.007 0.000 0.964 318 N HN 0.308 nan 8.380 nan 0.000 0.447 319 V N 1.772 121.666 119.914 -0.034 0.000 2.370 319 V HA 0.338 4.454 4.120 -0.007 0.000 0.279 319 V C -2.190 173.848 176.094 -0.093 0.000 1.029 319 V CA -2.080 60.186 62.300 -0.058 0.000 0.870 319 V CB 1.209 32.992 31.823 -0.066 0.000 0.984 319 V HN 0.067 nan 8.190 nan 0.000 0.451 320 P HA 0.153 nan 4.420 nan 0.000 0.265 320 P C 0.391 177.592 177.300 -0.167 0.000 1.193 320 P CA 0.275 63.325 63.100 -0.083 0.000 0.765 320 P CB 0.079 31.754 31.700 -0.042 0.000 0.823 321 N N -0.084 118.467 118.700 -0.247 0.000 2.925 321 N HA -0.145 4.591 4.740 -0.007 0.000 0.244 321 N C -0.669 174.404 175.510 -0.727 0.000 1.000 321 N CA 0.055 52.884 53.050 -0.369 0.000 0.895 321 N CB -1.119 37.222 38.487 -0.243 0.000 1.119 321 N HN 0.406 nan 8.380 nan 0.000 0.569 322 I N 1.349 121.469 120.570 -0.750 0.000 2.389 322 I HA 0.382 4.548 4.170 -0.007 0.000 0.288 322 I C -0.551 175.206 176.117 -0.600 0.000 0.999 322 I CA -0.651 60.306 61.300 -0.572 0.000 1.129 322 I CB 0.752 38.610 38.000 -0.237 0.000 1.288 322 I HN -0.076 nan 8.210 nan 0.000 0.444 323 Y N 4.142 124.490 120.300 0.079 0.000 2.598 323 Y HA 0.841 5.387 4.550 -0.006 0.000 0.340 323 Y C 0.100 176.046 175.900 0.077 0.000 1.038 323 Y CA -1.366 56.781 58.100 0.078 0.000 1.100 323 Y CB 1.783 40.293 38.460 0.083 0.000 1.281 323 Y HN 0.557 nan 8.280 nan 0.000 0.488 324 A N 2.119 125.080 122.820 0.234 0.000 2.437 324 A HA 0.798 5.114 4.320 -0.007 0.000 0.293 324 A C -1.190 176.486 177.584 0.153 0.000 1.038 324 A CA -0.573 51.558 52.037 0.158 0.000 0.708 324 A CB 0.664 19.731 19.000 0.112 0.000 1.251 324 A HN 0.798 nan 8.150 nan 0.000 0.409 325 I N -0.369 120.285 120.570 0.141 0.000 3.042 325 I HA 0.971 5.137 4.170 -0.007 0.000 0.310 325 I C 0.509 176.699 176.117 0.122 0.000 1.117 325 I CA -0.284 61.094 61.300 0.130 0.000 1.003 325 I CB 2.114 40.189 38.000 0.125 0.000 1.228 325 I HN 1.903 nan 8.210 nan 0.000 0.443 326 G N 3.050 111.923 108.800 0.123 0.000 2.584 326 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.229 326 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.229 326 G C -0.089 174.883 174.900 0.120 0.000 1.320 326 G CA 0.472 45.644 45.100 0.120 0.000 0.891 326 G HN 0.800 nan 8.290 nan 0.000 0.573 327 D N -0.209 120.267 120.400 0.126 0.000 2.263 327 D HA -0.019 4.617 4.640 -0.007 0.000 0.208 327 D C 2.282 178.653 176.300 0.120 0.000 0.971 327 D CA 0.905 54.983 54.000 0.130 0.000 0.867 327 D CB -0.045 40.846 40.800 0.151 0.000 0.929 327 D HN 0.443 nan 8.370 nan 0.000 0.492 328 I N 0.950 121.589 120.570 0.115 0.000 2.700 328 I HA -0.206 3.960 4.170 -0.007 0.000 0.261 328 I C 1.636 177.806 176.117 0.087 0.000 1.219 328 I CA 1.223 62.585 61.300 0.103 0.000 1.463 328 I CB 0.022 38.080 38.000 0.096 0.000 1.092 328 I HN 0.051 nan 8.210 nan 0.000 0.452 329 T N -3.635 110.971 114.554 0.086 0.000 3.081 329 T HA -0.008 4.338 4.350 -0.007 0.000 0.250 329 T C 0.982 175.711 174.700 0.049 0.000 1.100 329 T CA 0.420 62.560 62.100 0.066 0.000 1.038 329 T CB -0.080 68.828 68.868 0.066 0.000 0.962 329 T HN 0.355 nan 8.240 nan 0.000 0.516 330 D N 0.324 120.763 120.400 0.064 0.000 2.911 330 D HA -0.149 4.487 4.640 -0.007 0.000 0.227 330 D C 0.945 177.263 176.300 0.030 0.000 1.164 330 D CA 0.368 54.403 54.000 0.058 0.000 0.782 330 D CB -0.629 40.204 40.800 0.054 0.000 1.094 330 D HN 0.292 nan 8.370 nan 0.000 0.425 331 R N -0.340 120.168 120.500 0.013 0.000 1.583 331 R HA 0.372 4.708 4.340 -0.007 0.000 0.123 331 R C 0.724 177.041 176.300 0.029 0.000 1.213 331 R CA 0.217 56.297 56.100 -0.034 0.000 1.768 331 R CB -0.648 29.564 30.300 -0.146 0.000 0.787 331 R HN 0.243 nan 8.270 nan 0.000 0.619 332 L N 2.489 123.755 121.223 0.073 0.000 2.272 332 L HA 0.407 4.743 4.340 -0.007 0.000 0.289 332 L C 0.172 177.104 176.870 0.102 0.000 1.032 332 L CA -0.207 54.686 54.840 0.088 0.000 0.810 332 L CB 1.318 43.443 42.059 0.110 0.000 1.205 332 L HN 0.254 nan 8.230 nan 0.000 0.422 333 M N 6.120 125.784 119.600 0.106 0.000 3.213 333 M HA 0.344 4.820 4.480 -0.007 0.000 0.275 333 M C -0.886 175.477 176.300 0.105 0.000 1.424 333 M CA 0.328 55.706 55.300 0.130 0.000 1.561 333 M CB -0.220 32.486 32.600 0.176 0.000 1.109 333 M HN 0.443 nan 8.290 nan 0.000 0.552 334 L N -0.262 121.009 121.223 0.079 0.000 2.422 334 L HA 0.384 4.720 4.340 -0.007 0.000 0.264 334 L C 1.180 178.088 176.870 0.064 0.000 0.984 334 L CA -0.476 54.392 54.840 0.046 0.000 0.819 334 L CB 2.369 44.433 42.059 0.009 0.000 1.330 334 L HN 0.263 nan 8.230 nan 0.000 0.410 335 T N 1.303 115.896 114.554 0.064 0.000 2.684 335 T HA -0.060 4.286 4.350 -0.007 0.000 0.267 335 T C -1.191 173.537 174.700 0.045 0.000 1.036 335 T CA 1.772 63.912 62.100 0.065 0.000 1.148 335 T CB -0.389 68.519 68.868 0.066 0.000 0.863 335 T HN 0.447 nan 8.240 nan 0.000 0.436 336 P HA 0.117 nan 4.420 nan 0.000 0.231 336 P C 1.411 178.715 177.300 0.007 0.000 1.168 336 P CA 0.304 63.413 63.100 0.015 0.000 0.779 336 P CB -0.063 31.641 31.700 0.007 0.000 0.844 337 V N 0.546 120.469 119.914 0.014 0.000 2.307 337 V HA -0.214 3.902 4.120 -0.007 0.000 0.245 337 V C 2.508 178.621 176.094 0.032 0.000 1.045 337 V CA 2.205 64.509 62.300 0.006 0.000 1.024 337 V CB -1.683 30.162 31.823 0.038 0.000 0.651 337 V HN 0.094 nan 8.190 nan 0.000 0.449 338 A N 0.042 122.899 122.820 0.061 0.000 1.908 338 A HA -0.214 4.102 4.320 -0.007 0.000 0.218 338 A C 2.188 179.807 177.584 0.059 0.000 1.181 338 A CA 2.104 54.186 52.037 0.076 0.000 0.627 338 A CB -0.597 18.458 19.000 0.091 0.000 0.818 338 A HN 0.517 nan 8.150 nan 0.000 0.445 339 I N -0.186 120.409 120.570 0.042 0.000 2.179 339 I HA -0.275 3.891 4.170 -0.007 0.000 0.242 339 I C 2.574 178.705 176.117 0.024 0.000 1.088 339 I CA 1.567 62.885 61.300 0.030 0.000 1.357 339 I CB -0.469 37.539 38.000 0.013 0.000 1.051 339 I HN 0.480 nan 8.210 nan 0.000 0.409 340 N N 1.103 119.805 118.700 0.004 0.000 2.120 340 N HA -0.222 4.514 4.740 -0.007 0.000 0.188 340 N C 1.732 177.236 175.510 -0.009 0.000 1.024 340 N CA 1.621 54.662 53.050 -0.015 0.000 0.852 340 N CB 0.014 38.469 38.487 -0.053 0.000 1.003 340 N HN 0.427 nan 8.380 nan 0.000 0.424 341 E N -0.293 119.906 120.200 -0.001 0.000 2.097 341 E HA -0.154 4.192 4.350 -0.007 0.000 0.196 341 E C 2.001 178.632 176.600 0.052 0.000 1.000 341 E CA 1.204 57.621 56.400 0.028 0.000 0.804 341 E CB -0.382 29.361 29.700 0.071 0.000 0.740 341 E HN 0.477 nan 8.360 nan 0.000 0.454 342 G N 1.243 110.082 108.800 0.066 0.000 2.421 342 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.216 342 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.216 342 G C 1.728 176.680 174.900 0.088 0.000 1.171 342 G CA 0.997 46.148 45.100 0.084 0.000 0.775 342 G HN 0.361 nan 8.290 nan 0.000 0.543 343 A N 1.137 124.003 122.820 0.078 0.000 1.908 343 A HA 0.200 4.516 4.320 -0.007 0.000 0.218 343 A C 2.811 180.448 177.584 0.090 0.000 1.181 343 A CA 2.512 54.604 52.037 0.092 0.000 0.627 343 A CB -0.808 18.233 19.000 0.068 0.000 0.818 343 A HN 0.831 nan 8.150 nan 0.000 0.445 344 A N -0.671 122.182 122.820 0.055 0.000 1.897 344 A HA 0.058 4.374 4.320 -0.007 0.000 0.215 344 A C 2.159 179.772 177.584 0.048 0.000 1.181 344 A CA 1.558 53.624 52.037 0.048 0.000 0.620 344 A CB -0.602 18.405 19.000 0.011 0.000 0.821 344 A HN 0.761 nan 8.150 nan 0.000 0.443 345 L N -0.128 121.112 121.223 0.029 0.000 2.046 345 L HA -0.101 4.235 4.340 -0.007 0.000 0.208 345 L C 2.291 179.103 176.870 -0.097 0.000 1.077 345 L CA 1.905 56.719 54.840 -0.043 0.000 0.747 345 L CB -0.388 41.642 42.059 -0.050 0.000 0.896 345 L HN 0.127 nan 8.230 nan 0.000 0.432 346 V N -0.027 119.908 119.914 0.034 0.000 2.358 346 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 346 V C 2.247 178.388 176.094 0.079 0.000 1.047 346 V CA 1.838 64.223 62.300 0.142 0.000 1.035 346 V CB -0.834 31.169 31.823 0.300 0.000 0.658 346 V HN 0.466 nan 8.190 nan 0.000 0.452 347 D N -0.012 120.458 120.400 0.116 0.000 2.133 347 D HA -0.152 4.484 4.640 -0.007 0.000 0.195 347 D C 2.278 178.526 176.300 -0.086 0.000 0.997 347 D CA 1.960 55.996 54.000 0.061 0.000 0.840 347 D CB -0.343 40.532 40.800 0.125 0.000 0.947 347 D HN 0.402 nan 8.370 nan 0.000 0.452 348 T N -0.010 114.494 114.554 -0.084 0.000 2.732 348 T HA -0.047 4.300 4.350 -0.007 0.000 0.261 348 T C 2.227 176.752 174.700 -0.291 0.000 1.040 348 T CA 0.734 62.754 62.100 -0.133 0.000 1.145 348 T CB -0.216 68.626 68.868 -0.044 0.000 0.866 348 T HN -0.038 nan 8.240 nan 0.000 0.427 349 V N 0.132 119.776 119.914 -0.450 0.000 2.346 349 V HA 0.027 4.143 4.120 -0.007 0.000 0.244 349 V C 1.689 177.294 176.094 -0.814 0.000 1.037 349 V CA 1.531 63.380 62.300 -0.751 0.000 1.029 349 V CB -0.447 30.663 31.823 -1.188 0.000 0.663 349 V HN 0.405 nan 8.190 nan 0.000 0.454 350 F N -0.391 119.328 119.950 -0.385 0.000 2.746 350 F HA 0.524 5.047 4.527 -0.006 0.000 0.313 350 F C 1.301 176.605 175.800 -0.826 0.000 1.095 350 F CA 0.016 57.739 58.000 -0.461 0.000 1.224 350 F CB -0.181 38.612 39.000 -0.345 0.000 1.060 350 F HN 0.138 nan 8.300 nan 0.000 0.584 351 G N -0.369 107.996 108.800 -0.726 0.000 2.795 351 G HA2 0.247 4.203 3.960 -0.007 0.000 0.267 351 G HA3 0.247 4.203 3.960 -0.007 0.000 0.267 351 G C 0.226 174.944 174.900 -0.303 0.000 1.362 351 G CA -0.484 44.129 45.100 -0.813 0.000 1.048 351 G HN 0.019 nan 8.290 nan 0.000 0.547 352 N N -0.386 118.230 118.700 -0.140 0.000 2.282 352 N HA 0.137 4.873 4.740 -0.007 0.000 0.240 352 N C -0.429 175.065 175.510 -0.026 0.000 1.182 352 N CA 0.060 53.069 53.050 -0.068 0.000 0.874 352 N CB 1.291 39.765 38.487 -0.022 0.000 1.126 352 N HN 0.346 nan 8.380 nan 0.000 0.516 353 K N 1.686 122.077 120.400 -0.015 0.000 2.679 353 K HA 0.297 4.613 4.320 -0.007 0.000 0.188 353 K C -2.670 173.950 176.600 0.033 0.000 1.055 353 K CA -1.384 54.918 56.287 0.025 0.000 1.006 353 K CB 1.566 34.104 32.500 0.063 0.000 1.317 353 K HN -0.054 nan 8.250 nan 0.000 0.584 354 P HA 0.038 nan 4.420 nan 0.000 0.265 354 P C -0.684 176.743 177.300 0.211 0.000 1.193 354 P CA 0.027 63.171 63.100 0.072 0.000 0.765 354 P CB 0.667 32.356 31.700 -0.018 0.000 0.823 355 R N 1.727 122.411 120.500 0.308 0.000 2.594 355 R HA 0.346 4.682 4.340 -0.007 0.000 0.265 355 R C -0.940 175.392 176.300 0.054 0.000 1.070 355 R CA -0.828 55.381 56.100 0.181 0.000 0.909 355 R CB 1.725 32.076 30.300 0.085 0.000 1.243 355 R HN 0.487 nan 8.270 nan 0.000 0.455 356 K N 1.579 121.864 120.400 -0.192 0.000 2.259 356 K HA 0.422 4.738 4.320 -0.007 0.000 0.249 356 K C -0.838 175.638 176.600 -0.207 0.000 0.942 356 K CA -0.824 55.235 56.287 -0.379 0.000 0.816 356 K CB 2.083 34.114 32.500 -0.783 0.000 1.155 356 K HN 0.289 nan 8.250 nan 0.000 0.428 357 T N 1.958 116.397 114.554 -0.192 0.000 2.916 357 T HA -0.044 4.302 4.350 -0.007 0.000 0.303 357 T C -0.438 174.088 174.700 -0.290 0.000 1.025 357 T CA 0.236 62.178 62.100 -0.262 0.000 1.142 357 T CB 0.371 69.015 68.868 -0.373 0.000 0.947 357 T HN 0.555 nan 8.240 nan 0.000 0.544 358 D N 1.432 121.692 120.400 -0.233 0.000 2.365 358 D HA 0.039 4.675 4.640 -0.007 0.000 0.237 358 D C 0.882 177.067 176.300 -0.192 0.000 1.190 358 D CA -0.331 53.584 54.000 -0.141 0.000 0.867 358 D CB 0.359 41.115 40.800 -0.074 0.000 1.050 358 D HN 0.585 nan 8.370 nan 0.000 0.491 359 H N 2.183 121.235 119.070 -0.030 0.000 2.533 359 H HA 0.079 4.632 4.556 -0.006 0.000 0.271 359 H C 0.630 175.948 175.328 -0.016 0.000 1.000 359 H CA 0.208 56.244 56.048 -0.020 0.000 1.149 359 H CB 0.146 29.897 29.762 -0.018 0.000 1.375 359 H HN 0.384 nan 8.280 nan 0.000 0.582 360 T N -1.882 112.711 114.554 0.065 0.000 2.944 360 T HA 0.318 4.664 4.350 -0.007 0.000 0.284 360 T C 0.649 175.359 174.700 0.018 0.000 1.010 360 T CA -0.912 61.215 62.100 0.045 0.000 1.025 360 T CB 1.955 70.850 68.868 0.044 0.000 1.079 360 T HN 0.284 nan 8.240 nan 0.000 0.516 361 R N -0.813 119.695 120.500 0.013 0.000 3.627 361 R HA -0.105 4.231 4.340 -0.007 0.000 0.281 361 R C -0.457 175.835 176.300 -0.013 0.000 1.140 361 R CA 0.371 56.469 56.100 -0.002 0.000 0.761 361 R CB -2.496 27.805 30.300 0.003 0.000 1.181 361 R HN 0.539 nan 8.270 nan 0.000 0.472 362 V N 1.148 121.054 119.914 -0.014 0.000 2.455 362 V HA 0.397 4.513 4.120 -0.007 0.000 0.273 362 V C 1.158 177.237 176.094 -0.026 0.000 1.045 362 V CA 0.069 62.357 62.300 -0.020 0.000 0.976 362 V CB 1.355 33.168 31.823 -0.016 0.000 0.993 362 V HN 0.389 nan 8.190 nan 0.000 0.475 363 A N 5.122 127.928 122.820 -0.023 0.000 2.425 363 A HA 0.669 4.985 4.320 -0.007 0.000 0.249 363 A C 0.518 178.089 177.584 -0.021 0.000 1.084 363 A CA 0.287 52.310 52.037 -0.024 0.000 0.781 363 A CB 0.318 19.310 19.000 -0.014 0.000 1.019 363 A HN 1.170 nan 8.150 nan 0.000 0.490 364 S N 0.285 115.973 115.700 -0.020 0.000 2.671 364 S HA 0.901 5.367 4.470 -0.007 0.000 0.277 364 S C -0.549 174.044 174.600 -0.011 0.000 1.165 364 S CA -0.161 58.027 58.200 -0.019 0.000 0.822 364 S CB 1.508 64.684 63.200 -0.041 0.000 1.150 364 S HN 2.228 nan 8.310 nan 0.000 0.479 365 A N 0.178 122.970 122.820 -0.046 0.000 2.515 365 A HA 0.830 5.146 4.320 -0.007 0.000 0.296 365 A C -1.373 176.097 177.584 -0.190 0.000 1.094 365 A CA -0.819 51.120 52.037 -0.163 0.000 0.718 365 A CB 1.737 20.551 19.000 -0.310 0.000 1.307 365 A HN 1.183 nan 8.150 nan 0.000 0.408 366 V N 1.156 120.887 119.914 -0.306 0.000 2.444 366 V HA 0.339 4.455 4.120 -0.007 0.000 0.294 366 V C -0.855 175.011 176.094 -0.380 0.000 1.022 366 V CA -0.070 62.087 62.300 -0.239 0.000 0.850 366 V CB 1.113 32.754 31.823 -0.304 0.000 0.992 366 V HN 0.775 nan 8.190 nan 0.000 0.426 367 F N 3.109 123.055 119.950 -0.008 0.000 2.913 367 F HA 0.168 4.692 4.527 -0.006 0.000 0.306 367 F C 1.587 177.353 175.800 -0.056 0.000 1.205 367 F CA -0.220 57.761 58.000 -0.033 0.000 1.359 367 F CB -0.143 38.840 39.000 -0.028 0.000 1.260 367 F HN 0.580 nan 8.300 nan 0.000 0.545 368 S N -0.153 115.524 115.700 -0.038 0.000 2.596 368 S HA 0.398 4.864 4.470 -0.007 0.000 0.260 368 S C -0.115 174.464 174.600 -0.035 0.000 1.336 368 S CA -0.586 57.585 58.200 -0.048 0.000 0.993 368 S CB 1.153 64.291 63.200 -0.103 0.000 0.923 368 S HN 0.262 nan 8.310 nan 0.000 0.567 369 I N 2.155 122.708 120.570 -0.029 0.000 2.390 369 I HA 0.338 4.504 4.170 -0.007 0.000 0.283 369 I C -2.367 173.736 176.117 -0.024 0.000 1.016 369 I CA -2.263 59.021 61.300 -0.027 0.000 1.151 369 I CB 1.392 39.379 38.000 -0.023 0.000 1.293 369 I HN 0.477 nan 8.210 nan 0.000 0.458 370 P HA 0.274 nan 4.420 nan 0.000 0.274 370 P C -2.556 174.682 177.300 -0.104 0.000 1.246 370 P CA -1.194 61.867 63.100 -0.066 0.000 0.795 370 P CB -0.015 31.640 31.700 -0.075 0.000 1.006 371 P HA 0.341 nan 4.420 nan 0.000 0.280 371 P C -0.655 176.493 177.300 -0.254 0.000 1.272 371 P CA -0.248 62.713 63.100 -0.232 0.000 0.819 371 P CB 1.038 32.542 31.700 -0.327 0.000 1.122 372 I N -0.268 120.126 120.570 -0.294 0.000 2.460 372 I HA 0.584 4.750 4.170 -0.007 0.000 0.298 372 I C 0.763 176.761 176.117 -0.200 0.000 0.989 372 I CA -0.500 60.665 61.300 -0.225 0.000 1.173 372 I CB 1.851 39.720 38.000 -0.219 0.000 1.338 372 I HN 0.375 nan 8.210 nan 0.000 0.456 373 G N 2.205 110.936 108.800 -0.116 0.000 2.617 373 G HA2 0.609 4.565 3.960 -0.007 0.000 0.306 373 G HA3 0.609 4.565 3.960 -0.007 0.000 0.306 373 G C -1.201 173.692 174.900 -0.012 0.000 1.360 373 G CA -0.345 44.711 45.100 -0.073 0.000 0.983 373 G HN 0.510 nan 8.290 nan 0.000 0.496 374 T N -0.825 113.737 114.554 0.012 0.000 2.894 374 T HA 0.567 4.913 4.350 -0.007 0.000 0.309 374 T C -1.567 173.091 174.700 -0.069 0.000 1.208 374 T CA -0.502 61.595 62.100 -0.006 0.000 1.016 374 T CB 1.592 70.567 68.868 0.178 0.000 1.192 374 T HN 1.208 nan 8.240 nan 0.000 0.491 375 C N 3.270 122.468 119.300 -0.170 0.000 2.752 375 C HA 0.863 5.319 4.460 -0.007 0.000 0.360 375 C C 0.636 175.535 174.990 -0.153 0.000 1.081 375 C CA 1.153 60.100 59.018 -0.118 0.000 1.272 375 C CB -0.057 27.633 27.740 -0.084 0.000 1.754 375 C HN 1.798 nan 8.230 nan 0.000 0.483 376 G N 4.553 113.314 108.800 -0.065 0.000 2.587 376 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.212 376 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.212 376 G C -1.030 173.899 174.900 0.050 0.000 1.327 376 G CA -0.363 44.722 45.100 -0.025 0.000 0.898 376 G HN 1.127 nan 8.290 nan 0.000 0.551 377 L N 1.280 122.548 121.223 0.076 0.000 2.349 377 L HA 0.493 4.829 4.340 -0.007 0.000 0.275 377 L C 1.587 178.576 176.870 0.199 0.000 1.115 377 L CA -0.675 54.228 54.840 0.106 0.000 0.820 377 L CB 0.808 42.918 42.059 0.085 0.000 1.135 377 L HN 0.699 nan 8.230 nan 0.000 0.445 378 I N -0.509 120.084 120.570 0.038 0.000 2.779 378 I HA 0.058 4.224 4.170 -0.007 0.000 0.285 378 I C 1.382 177.451 176.117 -0.081 0.000 1.134 378 I CA -0.489 60.725 61.300 -0.143 0.000 1.398 378 I CB 0.692 38.551 38.000 -0.235 0.000 1.404 378 I HN 0.843 nan 8.210 nan 0.000 0.587 379 E N 3.619 123.753 120.200 -0.109 0.000 2.077 379 E HA -0.265 4.081 4.350 -0.007 0.000 0.193 379 E C 1.427 177.823 176.600 -0.340 0.000 0.989 379 E CA 1.478 57.783 56.400 -0.158 0.000 0.800 379 E CB -0.412 29.258 29.700 -0.049 0.000 0.746 379 E HN 0.865 nan 8.360 nan 0.000 0.452 380 E N 1.768 121.813 120.200 -0.258 0.000 2.204 380 E HA -0.130 4.216 4.350 -0.007 0.000 0.195 380 E C 2.199 178.712 176.600 -0.145 0.000 0.990 380 E CA 1.144 57.400 56.400 -0.241 0.000 0.821 380 E CB -0.311 29.329 29.700 -0.099 0.000 0.750 380 E HN 0.290 nan 8.360 nan 0.000 0.477 381 V N 1.831 121.690 119.914 -0.092 0.000 2.407 381 V HA -0.123 3.993 4.120 -0.007 0.000 0.245 381 V C 2.712 178.811 176.094 0.007 0.000 1.041 381 V CA 1.587 63.866 62.300 -0.035 0.000 1.040 381 V CB -0.686 31.129 31.823 -0.013 0.000 0.671 381 V HN 0.428 nan 8.190 nan 0.000 0.455 382 A N 0.302 123.138 122.820 0.026 0.000 1.908 382 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 382 A C 2.417 180.105 177.584 0.173 0.000 1.181 382 A CA 2.154 54.294 52.037 0.172 0.000 0.627 382 A CB -0.876 18.181 19.000 0.094 0.000 0.818 382 A HN 0.585 nan 8.150 nan 0.000 0.445 383 A N -0.573 122.218 122.820 -0.049 0.000 2.024 383 A HA -0.193 4.123 4.320 -0.007 0.000 0.220 383 A C 2.059 179.662 177.584 0.032 0.000 1.164 383 A CA 1.930 53.936 52.037 -0.050 0.000 0.643 383 A CB -0.407 18.379 19.000 -0.356 0.000 0.806 383 A HN 0.557 nan 8.150 nan 0.000 0.451 384 K N -1.083 119.318 120.400 0.002 0.000 2.366 384 K HA -0.024 4.292 4.320 -0.007 0.000 0.198 384 K C 1.016 177.591 176.600 -0.041 0.000 1.044 384 K CA 1.215 57.498 56.287 -0.007 0.000 0.973 384 K CB 0.070 32.559 32.500 -0.018 0.000 0.767 384 K HN 0.595 nan 8.250 nan 0.000 0.475 385 E N -1.345 118.815 120.200 -0.067 0.000 2.572 385 E HA 0.145 4.491 4.350 -0.007 0.000 0.220 385 E C -0.867 175.349 176.600 -0.639 0.000 0.945 385 E CA -0.148 56.054 56.400 -0.329 0.000 1.070 385 E CB 0.667 30.125 29.700 -0.404 0.000 1.090 385 E HN -0.030 nan 8.360 nan 0.000 0.506 386 F N 0.131 120.100 119.950 0.031 0.000 2.556 386 F HA 0.235 4.758 4.527 -0.007 0.000 0.314 386 F C 1.235 177.076 175.800 0.068 0.000 1.106 386 F CA -1.008 57.023 58.000 0.051 0.000 0.911 386 F CB 1.887 40.924 39.000 0.061 0.000 1.190 386 F HN -0.178 nan 8.300 nan 0.000 0.448 387 E N 2.143 122.477 120.200 0.224 0.000 2.047 387 E HA -0.070 4.276 4.350 -0.007 0.000 0.191 387 E C -0.206 176.516 176.600 0.202 0.000 0.987 387 E CA 1.358 57.859 56.400 0.167 0.000 0.799 387 E CB 0.271 30.045 29.700 0.124 0.000 0.752 387 E HN 0.496 nan 8.360 nan 0.000 0.449 388 K N 0.651 121.195 120.400 0.240 0.000 2.394 388 K HA 0.392 4.708 4.320 -0.007 0.000 0.260 388 K C -1.662 175.118 176.600 0.301 0.000 0.967 388 K CA -0.616 55.831 56.287 0.266 0.000 0.855 388 K CB 2.539 35.201 32.500 0.269 0.000 1.101 388 K HN -0.092 nan 8.250 nan 0.000 0.433 389 V N 2.502 122.598 119.914 0.303 0.000 2.448 389 V HA 0.565 4.681 4.120 -0.007 0.000 0.295 389 V C -0.356 175.849 176.094 0.186 0.000 1.025 389 V CA -0.902 61.541 62.300 0.239 0.000 0.859 389 V CB 1.602 33.550 31.823 0.210 0.000 0.988 389 V HN 0.886 nan 8.190 nan 0.000 0.431 390 A N 4.670 127.525 122.820 0.060 0.000 2.306 390 A HA 0.838 5.154 4.320 -0.007 0.000 0.314 390 A C -0.678 176.725 177.584 -0.302 0.000 1.164 390 A CA -0.490 51.375 52.037 -0.287 0.000 0.822 390 A CB 1.306 20.110 19.000 -0.327 0.000 1.130 390 A HN 0.688 nan 8.150 nan 0.000 0.496 391 V N 2.780 122.296 119.914 -0.664 0.000 2.407 391 V HA 0.305 4.421 4.120 -0.007 0.000 0.291 391 V C -1.327 174.355 176.094 -0.687 0.000 1.018 391 V CA -0.279 61.663 62.300 -0.597 0.000 0.842 391 V CB 0.647 31.961 31.823 -0.848 0.000 0.996 391 V HN 0.765 nan 8.190 nan 0.000 0.426 392 Y N 5.034 125.151 120.300 -0.305 0.000 2.335 392 Y HA 0.688 5.234 4.550 -0.006 0.000 0.339 392 Y C 0.197 176.020 175.900 -0.128 0.000 0.987 392 Y CA -0.453 57.522 58.100 -0.208 0.000 1.140 392 Y CB 1.714 40.089 38.460 -0.142 0.000 1.173 392 Y HN 0.600 nan 8.280 nan 0.000 0.486 393 M N 3.278 122.893 119.600 0.024 0.000 2.395 393 M HA 0.593 5.069 4.480 -0.007 0.000 0.307 393 M C -1.310 175.068 176.300 0.131 0.000 1.091 393 M CA -0.338 55.008 55.300 0.077 0.000 0.919 393 M CB 1.672 34.315 32.600 0.072 0.000 1.662 393 M HN 0.556 nan 8.290 nan 0.000 0.440 394 S N 2.633 118.446 115.700 0.189 0.000 2.538 394 S HA 0.822 5.288 4.470 -0.007 0.000 0.288 394 S C -1.565 173.247 174.600 0.354 0.000 1.108 394 S CA -0.423 57.940 58.200 0.272 0.000 0.971 394 S CB 1.798 65.188 63.200 0.316 0.000 1.041 394 S HN 0.812 nan 8.310 nan 0.000 0.483 395 S N 3.184 119.138 115.700 0.424 0.000 2.535 395 S HA 0.878 5.344 4.470 -0.007 0.000 0.272 395 S C -1.869 173.013 174.600 0.470 0.000 1.149 395 S CA -0.630 57.770 58.200 0.334 0.000 0.888 395 S CB 0.736 64.035 63.200 0.164 0.000 1.110 395 S HN 1.372 nan 8.310 nan 0.000 0.463 396 F N -0.812 119.218 119.950 0.134 0.000 2.791 396 F HA 0.345 4.867 4.527 -0.007 0.000 0.322 396 F C -0.919 174.959 175.800 0.129 0.000 1.117 396 F CA -0.943 57.124 58.000 0.111 0.000 0.953 396 F CB 0.127 39.185 39.000 0.097 0.000 1.254 396 F HN 0.310 nan 8.300 nan 0.000 0.461 397 T N 4.765 119.398 114.554 0.132 0.000 2.738 397 T HA 0.379 4.725 4.350 -0.007 0.000 0.293 397 T C -2.326 172.491 174.700 0.195 0.000 0.913 397 T CA -0.633 61.510 62.100 0.071 0.000 1.103 397 T CB 0.277 69.200 68.868 0.092 0.000 0.880 397 T HN 0.438 nan 8.240 nan 0.000 0.526 398 P HA 0.071 nan 4.420 nan 0.000 0.271 398 P C 1.055 178.473 177.300 0.197 0.000 1.233 398 P CA -0.608 62.653 63.100 0.268 0.000 0.789 398 P CB 0.678 32.462 31.700 0.140 0.000 0.951 399 L N 2.690 124.013 121.223 0.167 0.000 2.042 399 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 399 L C 2.506 179.423 176.870 0.079 0.000 1.076 399 L CA 2.146 57.050 54.840 0.107 0.000 0.749 399 L CB -1.407 40.702 42.059 0.082 0.000 0.893 399 L HN 0.444 nan 8.230 nan 0.000 0.432 400 M N -2.290 117.343 119.600 0.055 0.000 2.195 400 M HA -0.222 4.254 4.480 -0.007 0.000 0.260 400 M C 1.770 178.102 176.300 0.053 0.000 1.066 400 M CA 1.976 57.338 55.300 0.103 0.000 1.089 400 M CB -0.911 31.699 32.600 0.016 0.000 1.377 400 M HN 0.205 nan 8.290 nan 0.000 0.411 401 H N 0.653 119.791 119.070 0.113 0.000 2.535 401 H HA 0.158 4.710 4.556 -0.007 0.000 0.273 401 H C 1.525 176.863 175.328 0.016 0.000 0.983 401 H CA 0.770 56.846 56.048 0.047 0.000 1.238 401 H CB -0.298 29.446 29.762 -0.030 0.000 1.412 401 H HN 0.558 nan 8.280 nan 0.000 0.562 402 N N 1.026 119.801 118.700 0.124 0.000 2.058 402 N HA -0.109 4.627 4.740 -0.007 0.000 0.191 402 N C 2.122 177.638 175.510 0.011 0.000 1.037 402 N CA 0.746 53.834 53.050 0.062 0.000 0.848 402 N CB -0.204 38.314 38.487 0.051 0.000 1.021 402 N HN 0.307 nan 8.380 nan 0.000 0.422 403 I N 1.311 121.851 120.570 -0.050 0.000 2.208 403 I HA -0.264 3.902 4.170 -0.007 0.000 0.245 403 I C 2.522 178.517 176.117 -0.203 0.000 1.097 403 I CA 1.341 62.509 61.300 -0.221 0.000 1.363 403 I CB -0.722 36.994 38.000 -0.474 0.000 1.051 403 I HN 0.204 nan 8.210 nan 0.000 0.413 404 S N 0.443 116.155 115.700 0.021 0.000 2.382 404 S HA -0.066 4.400 4.470 -0.007 0.000 0.228 404 S C 1.809 176.497 174.600 0.148 0.000 1.027 404 S CA 1.381 59.716 58.200 0.225 0.000 0.991 404 S CB -0.025 63.438 63.200 0.439 0.000 0.823 404 S HN 0.660 nan 8.310 nan 0.000 0.469 405 G N -0.239 108.625 108.800 0.107 0.000 2.201 405 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.212 405 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.212 405 G C 0.340 175.285 174.900 0.075 0.000 0.994 405 G CA 0.104 45.253 45.100 0.081 0.000 0.644 405 G HN 0.655 nan 8.290 nan 0.000 0.508 406 S N 1.188 116.904 115.700 0.026 0.000 3.965 406 S HA 0.290 4.756 4.470 -0.007 0.000 0.195 406 S C 1.510 175.852 174.600 -0.430 0.000 1.449 406 S CA -0.005 58.029 58.200 -0.276 0.000 0.965 406 S CB 0.522 63.426 63.200 -0.492 0.000 1.459 406 S HN 0.511 nan 8.310 nan 0.000 0.476 407 K N 0.595 120.921 120.400 -0.123 0.000 2.288 407 K HA -0.107 4.209 4.320 -0.007 0.000 0.201 407 K C 1.425 177.997 176.600 -0.048 0.000 1.048 407 K CA 1.003 57.265 56.287 -0.042 0.000 0.956 407 K CB -0.211 32.320 32.500 0.051 0.000 0.746 407 K HN 0.782 nan 8.250 nan 0.000 0.461 408 Y N 0.623 120.907 120.300 -0.026 0.000 2.651 408 Y HA -0.010 4.536 4.550 -0.007 0.000 0.296 408 Y C 0.301 176.157 175.900 -0.074 0.000 1.150 408 Y CA 0.266 58.341 58.100 -0.042 0.000 1.348 408 Y CB -0.501 37.932 38.460 -0.046 0.000 0.983 408 Y HN -0.248 nan 8.280 nan 0.000 0.555 409 K N 2.741 122.829 120.400 -0.520 0.000 2.480 409 K HA 0.072 4.388 4.320 -0.007 0.000 0.241 409 K C -0.383 176.101 176.600 -0.194 0.000 1.261 409 K CA -0.150 55.863 56.287 -0.456 0.000 1.193 409 K CB 0.064 32.048 32.500 -0.860 0.000 1.598 409 K HN 0.123 nan 8.250 nan 0.000 0.278 410 K N 1.658 121.992 120.400 -0.109 0.000 2.349 410 K HA 0.075 4.391 4.320 -0.007 0.000 0.288 410 K C -0.033 176.483 176.600 -0.140 0.000 1.058 410 K CA -0.265 55.961 56.287 -0.101 0.000 0.953 410 K CB 0.214 32.683 32.500 -0.052 0.000 0.997 410 K HN 0.204 nan 8.250 nan 0.000 0.477 411 F N 2.875 122.593 119.950 -0.386 0.000 2.495 411 F HA 0.076 4.599 4.527 -0.007 0.000 0.365 411 F C -0.068 175.554 175.800 -0.297 0.000 1.090 411 F CA -0.195 57.572 58.000 -0.389 0.000 1.235 411 F CB 0.674 39.306 39.000 -0.614 0.000 1.119 411 F HN 0.124 nan 8.300 nan 0.000 0.562 412 V N 5.447 125.066 119.914 -0.491 0.000 2.540 412 V HA 0.753 4.869 4.120 -0.007 0.000 0.302 412 V C -0.473 175.503 176.094 -0.197 0.000 1.035 412 V CA -0.779 61.409 62.300 -0.186 0.000 0.873 412 V CB 1.342 33.084 31.823 -0.135 0.000 0.992 412 V HN 0.940 nan 8.190 nan 0.000 0.428 413 A N 5.007 127.889 122.820 0.104 0.000 2.335 413 A HA 0.837 5.153 4.320 -0.007 0.000 0.304 413 A C -0.609 177.044 177.584 0.115 0.000 1.118 413 A CA -0.724 51.399 52.037 0.144 0.000 0.757 413 A CB 1.072 20.271 19.000 0.332 0.000 1.188 413 A HN 0.777 nan 8.150 nan 0.000 0.460 414 K N 2.102 122.549 120.400 0.078 0.000 2.397 414 K HA 0.661 4.977 4.320 -0.007 0.000 0.253 414 K C -1.412 175.206 176.600 0.029 0.000 0.932 414 K CA -0.275 56.062 56.287 0.084 0.000 0.795 414 K CB 2.389 34.964 32.500 0.126 0.000 1.159 414 K HN 0.662 nan 8.250 nan 0.000 0.424 415 I N 2.914 123.487 120.570 0.005 0.000 2.389 415 I HA 0.283 4.449 4.170 -0.007 0.000 0.288 415 I C -0.610 175.525 176.117 0.029 0.000 0.999 415 I CA -1.202 60.043 61.300 -0.092 0.000 1.129 415 I CB 1.870 39.714 38.000 -0.261 0.000 1.288 415 I HN 0.173 nan 8.210 nan 0.000 0.444 416 V N 4.774 124.694 119.914 0.010 0.000 2.398 416 V HA 0.501 4.617 4.120 -0.007 0.000 0.286 416 V C 0.293 176.385 176.094 -0.004 0.000 1.026 416 V CA -0.410 61.910 62.300 0.034 0.000 0.868 416 V CB 1.638 33.499 31.823 0.063 0.000 0.982 416 V HN 0.866 nan 8.190 nan 0.000 0.443 417 T N 0.578 115.155 114.554 0.038 0.000 2.887 417 T HA 0.402 4.748 4.350 -0.007 0.000 0.288 417 T C -0.216 174.458 174.700 -0.044 0.000 1.021 417 T CA -0.848 61.261 62.100 0.016 0.000 1.000 417 T CB 1.564 70.526 68.868 0.156 0.000 1.034 417 T HN 0.442 nan 8.240 nan 0.000 0.467 418 N N 0.904 119.492 118.700 -0.186 0.000 2.406 418 N HA 0.015 4.751 4.740 -0.007 0.000 0.274 418 N C 0.748 176.290 175.510 0.054 0.000 1.249 418 N CA 0.145 53.079 53.050 -0.194 0.000 0.951 418 N CB 0.088 38.359 38.487 -0.360 0.000 1.241 418 N HN 0.833 nan 8.380 nan 0.000 0.485 419 H N 2.014 121.117 119.070 0.054 0.000 2.457 419 H HA 0.038 4.590 4.556 -0.007 0.000 0.294 419 H C 1.341 176.726 175.328 0.096 0.000 1.064 419 H CA 1.633 57.751 56.048 0.117 0.000 1.330 419 H CB 0.435 30.315 29.762 0.196 0.000 1.395 419 H HN 0.498 nan 8.280 nan 0.000 0.541 420 S N -0.252 115.478 115.700 0.051 0.000 2.419 420 S HA -0.119 4.347 4.470 -0.007 0.000 0.233 420 S C 1.005 175.583 174.600 -0.037 0.000 1.016 420 S CA 1.405 59.604 58.200 -0.001 0.000 0.974 420 S CB 0.003 63.248 63.200 0.074 0.000 0.786 420 S HN 0.837 nan 8.310 nan 0.000 0.492 421 D N -2.230 118.155 120.400 -0.026 0.000 2.497 421 D HA 0.245 4.881 4.640 -0.007 0.000 0.256 421 D C 1.013 177.302 176.300 -0.019 0.000 1.273 421 D CA 0.626 54.613 54.000 -0.022 0.000 0.812 421 D CB -0.405 40.399 40.800 0.006 0.000 1.190 421 D HN 0.288 nan 8.370 nan 0.000 0.524 422 G N 0.310 109.103 108.800 -0.012 0.000 2.199 422 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.254 422 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.254 422 G C 0.480 175.388 174.900 0.014 0.000 0.982 422 G CA 0.335 45.449 45.100 0.023 0.000 0.632 422 G HN 0.443 nan 8.290 nan 0.000 0.529 423 T N 1.565 116.111 114.554 -0.012 0.000 2.866 423 T HA 0.342 4.688 4.350 -0.007 0.000 0.293 423 T C 0.884 175.554 174.700 -0.051 0.000 1.005 423 T CA 0.305 62.390 62.100 -0.026 0.000 1.162 423 T CB 1.663 70.501 68.868 -0.049 0.000 0.968 423 T HN 0.529 nan 8.240 nan 0.000 0.530 424 V N 6.215 126.119 119.914 -0.016 0.000 2.470 424 V HA 0.081 4.197 4.120 -0.007 0.000 0.276 424 V C 1.318 177.367 176.094 -0.076 0.000 1.040 424 V CA 0.164 62.432 62.300 -0.053 0.000 1.008 424 V CB 0.520 32.328 31.823 -0.025 0.000 0.990 424 V HN 0.821 nan 8.190 nan 0.000 0.477 425 L N 4.101 125.258 121.223 -0.110 0.000 2.463 425 L HA 0.469 4.805 4.340 -0.007 0.000 0.219 425 L C 1.036 177.872 176.870 -0.058 0.000 1.088 425 L CA 0.710 55.488 54.840 -0.103 0.000 0.849 425 L CB 0.151 42.111 42.059 -0.166 0.000 1.012 425 L HN 0.799 nan 8.230 nan 0.000 0.468 426 G N -0.622 108.126 108.800 -0.086 0.000 2.667 426 G HA2 0.527 4.483 3.960 -0.007 0.000 0.294 426 G HA3 0.527 4.483 3.960 -0.007 0.000 0.294 426 G C -1.951 172.756 174.900 -0.321 0.000 1.467 426 G CA -0.330 44.679 45.100 -0.152 0.000 0.852 426 G HN -0.293 nan 8.290 nan 0.000 0.521 427 V N 2.356 121.888 119.914 -0.638 0.000 2.733 427 V HA 0.615 4.731 4.120 -0.007 0.000 0.306 427 V C -1.234 174.394 176.094 -0.777 0.000 1.084 427 V CA -0.921 61.065 62.300 -0.522 0.000 0.905 427 V CB 2.067 33.696 31.823 -0.324 0.000 1.010 427 V HN 0.845 nan 8.190 nan 0.000 0.424 428 H N 5.297 124.339 119.070 -0.047 0.000 2.840 428 H HA 0.659 5.211 4.556 -0.006 0.000 0.340 428 H C -1.249 174.042 175.328 -0.063 0.000 1.004 428 H CA -0.457 55.572 56.048 -0.032 0.000 1.288 428 H CB 2.303 32.058 29.762 -0.011 0.000 1.607 428 H HN 0.430 nan 8.280 nan 0.000 0.522 429 L N 3.623 124.831 121.223 -0.025 0.000 2.386 429 L HA 0.425 4.761 4.340 -0.007 0.000 0.271 429 L C -0.895 175.809 176.870 -0.276 0.000 0.993 429 L CA -1.023 53.711 54.840 -0.177 0.000 0.819 429 L CB 2.682 44.669 42.059 -0.120 0.000 1.294 429 L HN 0.235 nan 8.230 nan 0.000 0.414 430 L N 2.392 123.301 121.223 -0.522 0.000 2.406 430 L HA 0.998 5.334 4.340 -0.007 0.000 0.272 430 L C -0.263 176.142 176.870 -0.775 0.000 0.980 430 L CA 0.281 54.837 54.840 -0.473 0.000 0.831 430 L CB 1.633 43.502 42.059 -0.316 0.000 1.253 430 L HN 0.739 nan 8.230 nan 0.000 0.406 431 G N 2.706 111.237 108.800 -0.448 0.000 2.353 431 G HA2 0.101 4.057 3.960 -0.007 0.000 0.308 431 G HA3 0.101 4.057 3.960 -0.007 0.000 0.308 431 G C -1.801 173.140 174.900 0.069 0.000 1.418 431 G CA -1.012 43.987 45.100 -0.169 0.000 0.966 431 G HN 0.536 nan 8.290 nan 0.000 0.638 432 D N 0.267 120.784 120.400 0.195 0.000 2.531 432 D HA 0.402 5.038 4.640 -0.007 0.000 0.239 432 D C 1.558 177.964 176.300 0.177 0.000 1.144 432 D CA 2.204 56.299 54.000 0.159 0.000 0.869 432 D CB 0.753 41.661 40.800 0.180 0.000 1.160 432 D HN 1.909 nan 8.370 nan 0.000 0.484 433 G N 2.023 110.889 108.800 0.111 0.000 2.184 433 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.264 433 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.264 433 G C 1.292 176.254 174.900 0.102 0.000 0.975 433 G CA 0.949 46.111 45.100 0.104 0.000 0.642 433 G HN 0.729 nan 8.290 nan 0.000 0.536 434 A N 1.122 123.990 122.820 0.080 0.000 1.903 434 A HA 0.055 4.372 4.320 -0.007 0.000 0.219 434 A C 0.657 178.225 177.584 -0.026 0.000 1.191 434 A CA 2.635 54.684 52.037 0.020 0.000 0.638 434 A CB -1.178 17.757 19.000 -0.108 0.000 0.823 434 A HN 0.483 nan 8.150 nan 0.000 0.451 435 P HA -0.114 nan 4.420 nan 0.000 0.218 435 P C 1.225 178.538 177.300 0.021 0.000 1.149 435 P CA 1.130 64.182 63.100 -0.080 0.000 0.817 435 P CB 0.012 31.610 31.700 -0.171 0.000 0.785 436 E N -0.553 119.677 120.200 0.050 0.000 2.072 436 E HA -0.052 4.294 4.350 -0.007 0.000 0.190 436 E C 2.124 178.756 176.600 0.053 0.000 0.982 436 E CA 0.863 57.299 56.400 0.060 0.000 0.803 436 E CB -0.698 29.041 29.700 0.065 0.000 0.755 436 E HN 0.325 nan 8.360 nan 0.000 0.453 437 I N 0.624 121.233 120.570 0.064 0.000 2.226 437 I HA -0.235 3.932 4.170 -0.007 0.000 0.245 437 I C 2.385 178.542 176.117 0.065 0.000 1.100 437 I CA 0.589 61.936 61.300 0.077 0.000 1.374 437 I CB -0.155 37.919 38.000 0.123 0.000 1.057 437 I HN 0.030 nan 8.210 nan 0.000 0.413 438 I N 0.835 121.431 120.570 0.043 0.000 2.493 438 I HA -0.264 3.902 4.170 -0.007 0.000 0.254 438 I C 2.427 178.560 176.117 0.027 0.000 1.160 438 I CA 1.339 62.654 61.300 0.026 0.000 1.445 438 I CB -0.377 37.620 38.000 -0.006 0.000 1.086 438 I HN 0.202 nan 8.210 nan 0.000 0.433 439 Q N 1.070 120.887 119.800 0.029 0.000 2.030 439 Q HA -0.197 4.139 4.340 -0.007 0.000 0.204 439 Q C 2.191 178.205 176.000 0.023 0.000 0.986 439 Q CA 2.648 58.465 55.803 0.023 0.000 0.843 439 Q CB -0.541 28.212 28.738 0.024 0.000 0.904 439 Q HN 0.525 nan 8.270 nan 0.000 0.420 440 A N -0.683 122.155 122.820 0.029 0.000 2.066 440 A HA -0.035 4.281 4.320 -0.007 0.000 0.218 440 A C 2.227 179.835 177.584 0.040 0.000 1.157 440 A CA 1.151 53.201 52.037 0.022 0.000 0.670 440 A CB -0.541 18.466 19.000 0.011 0.000 0.804 440 A HN 0.283 nan 8.150 nan 0.000 0.453 441 V N 0.130 120.091 119.914 0.079 0.000 2.332 441 V HA -0.249 3.867 4.120 -0.007 0.000 0.248 441 V C 2.836 178.979 176.094 0.081 0.000 1.055 441 V CA 2.012 64.392 62.300 0.134 0.000 1.038 441 V CB -1.517 30.381 31.823 0.124 0.000 0.651 441 V HN 0.594 nan 8.190 nan 0.000 0.450 442 G N -0.039 108.783 108.800 0.036 0.000 2.469 442 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.219 442 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.219 442 G C 1.630 176.539 174.900 0.016 0.000 1.150 442 G CA 1.415 46.525 45.100 0.016 0.000 0.763 442 G HN 0.425 nan 8.290 nan 0.000 0.561 443 V N 0.504 120.426 119.914 0.013 0.000 2.307 443 V HA -0.215 3.901 4.120 -0.007 0.000 0.245 443 V C 3.056 179.151 176.094 0.000 0.000 1.045 443 V CA 1.688 63.988 62.300 0.000 0.000 1.024 443 V CB -0.944 30.872 31.823 -0.010 0.000 0.651 443 V HN 0.506 nan 8.190 nan 0.000 0.449 444 C N -0.191 119.114 119.300 0.009 0.000 2.398 444 C HA -0.188 4.268 4.460 -0.007 0.000 0.276 444 C C 2.627 177.646 174.990 0.047 0.000 1.222 444 C CA 0.980 59.999 59.018 0.003 0.000 1.746 444 C CB -1.200 26.565 27.740 0.041 0.000 2.039 444 C HN 0.487 nan 8.230 nan 0.000 0.470 445 L N 0.408 121.671 121.223 0.068 0.000 2.141 445 L HA -0.034 4.302 4.340 -0.007 0.000 0.209 445 L C 2.642 179.527 176.870 0.026 0.000 1.094 445 L CA 1.588 56.460 54.840 0.052 0.000 0.763 445 L CB -0.724 41.355 42.059 0.033 0.000 0.908 445 L HN 0.286 nan 8.230 nan 0.000 0.437 446 R N -0.757 119.752 120.500 0.015 0.000 2.189 446 R HA 0.005 4.341 4.340 -0.007 0.000 0.218 446 R C 1.584 177.886 176.300 0.004 0.000 1.074 446 R CA 0.733 56.837 56.100 0.007 0.000 0.991 446 R CB -0.234 30.065 30.300 -0.001 0.000 0.883 446 R HN 0.327 nan 8.270 nan 0.000 0.457 447 L N 1.164 122.387 121.223 0.001 0.000 2.627 447 L HA 0.078 4.414 4.340 -0.007 0.000 0.232 447 L C -0.170 176.701 176.870 0.002 0.000 1.150 447 L CA -0.130 54.706 54.840 -0.006 0.000 0.917 447 L CB -0.323 41.722 42.059 -0.024 0.000 1.104 447 L HN 0.151 nan 8.230 nan 0.000 0.445 448 N N 0.535 119.244 118.700 0.015 0.000 2.727 448 N HA -0.183 4.553 4.740 -0.007 0.000 0.249 448 N C 0.378 175.904 175.510 0.026 0.000 1.048 448 N CA 0.911 53.974 53.050 0.022 0.000 0.714 448 N CB -0.893 37.605 38.487 0.018 0.000 0.959 448 N HN 0.448 nan 8.380 nan 0.000 0.544 449 A N 0.146 122.990 122.820 0.040 0.000 2.531 449 A HA 0.221 4.537 4.320 -0.007 0.000 0.236 449 A C 0.814 178.459 177.584 0.102 0.000 1.062 449 A CA 0.440 52.506 52.037 0.048 0.000 0.760 449 A CB 0.521 19.542 19.000 0.035 0.000 0.995 449 A HN 0.313 nan 8.150 nan 0.000 0.501 450 K N 1.092 121.542 120.400 0.084 0.000 2.168 450 K HA 0.388 4.704 4.320 -0.007 0.000 0.239 450 K C 1.087 177.785 176.600 0.164 0.000 0.999 450 K CA -0.719 55.621 56.287 0.088 0.000 0.900 450 K CB 1.037 33.564 32.500 0.045 0.000 1.111 450 K HN 0.554 nan 8.250 nan 0.000 0.452 451 I N 1.549 122.160 120.570 0.069 0.000 2.194 451 I HA -0.341 3.825 4.170 -0.007 0.000 0.246 451 I C 1.998 178.172 176.117 0.094 0.000 1.093 451 I CA 2.046 63.340 61.300 -0.009 0.000 1.355 451 I CB -0.324 37.484 38.000 -0.321 0.000 1.046 451 I HN 0.782 nan 8.210 nan 0.000 0.413 452 S N -0.258 115.486 115.700 0.073 0.000 2.400 452 S HA -0.218 4.248 4.470 -0.007 0.000 0.232 452 S C 1.759 176.421 174.600 0.104 0.000 1.025 452 S CA 1.417 59.678 58.200 0.103 0.000 0.993 452 S CB -0.869 62.370 63.200 0.066 0.000 0.808 452 S HN 0.557 nan 8.310 nan 0.000 0.478 453 D N 0.837 121.275 120.400 0.063 0.000 2.144 453 D HA 0.003 4.639 4.640 -0.007 0.000 0.200 453 D C 1.539 177.781 176.300 -0.096 0.000 0.978 453 D CA 0.930 54.906 54.000 -0.041 0.000 0.833 453 D CB -0.415 40.314 40.800 -0.118 0.000 0.961 453 D HN 0.448 nan 8.370 nan 0.000 0.470 454 F N 0.441 120.381 119.950 -0.017 0.000 2.051 454 F HA -0.200 4.323 4.527 -0.007 0.000 0.296 454 F C 2.501 178.299 175.800 -0.004 0.000 1.122 454 F CA 1.121 59.108 58.000 -0.022 0.000 1.201 454 F CB -0.814 38.159 39.000 -0.046 0.000 0.978 454 F HN -0.042 nan 8.300 nan 0.000 0.472 455 Y N 1.080 121.443 120.300 0.105 0.000 2.181 455 Y HA -0.268 4.278 4.550 -0.006 0.000 0.288 455 Y C 2.229 178.137 175.900 0.013 0.000 1.146 455 Y CA 1.600 59.724 58.100 0.039 0.000 1.164 455 Y CB -0.436 38.030 38.460 0.011 0.000 0.982 455 Y HN -0.022 nan 8.280 nan 0.000 0.515 456 N N -0.387 118.334 118.700 0.035 0.000 2.381 456 N HA -0.082 4.654 4.740 -0.007 0.000 0.182 456 N C 0.300 175.740 175.510 -0.116 0.000 1.025 456 N CA 1.135 54.155 53.050 -0.050 0.000 0.888 456 N CB -0.528 37.965 38.487 0.011 0.000 0.965 456 N HN 0.175 nan 8.380 nan 0.000 0.438 457 T N 1.489 115.972 114.554 -0.118 0.000 2.919 457 T HA 0.225 4.571 4.350 -0.007 0.000 0.302 457 T C 0.827 175.449 174.700 -0.131 0.000 1.031 457 T CA -0.233 61.795 62.100 -0.121 0.000 1.127 457 T CB 0.938 69.724 68.868 -0.136 0.000 0.952 457 T HN -0.018 nan 8.240 nan 0.000 0.540 458 I N 2.541 123.048 120.570 -0.106 0.000 2.416 458 I HA 0.255 4.421 4.170 -0.007 0.000 0.288 458 I C 1.452 177.525 176.117 -0.074 0.000 1.051 458 I CA -0.380 60.859 61.300 -0.101 0.000 1.375 458 I CB 0.567 38.520 38.000 -0.079 0.000 1.407 458 I HN 0.669 nan 8.210 nan 0.000 0.516 459 G N 5.693 114.448 108.800 -0.076 0.000 2.414 459 G HA2 0.254 4.210 3.960 -0.007 0.000 0.236 459 G HA3 0.254 4.210 3.960 -0.007 0.000 0.236 459 G C -0.161 174.738 174.900 -0.002 0.000 1.293 459 G CA -0.451 44.629 45.100 -0.034 0.000 0.869 459 G HN 0.417 nan 8.290 nan 0.000 0.556 460 V N 3.074 122.998 119.914 0.017 0.000 2.408 460 V HA 0.204 4.320 4.120 -0.007 0.000 0.267 460 V C 0.118 176.262 176.094 0.082 0.000 1.047 460 V CA -0.398 61.922 62.300 0.033 0.000 0.937 460 V CB 0.636 32.465 31.823 0.011 0.000 0.999 460 V HN 0.832 nan 8.190 nan 0.000 0.472 461 H N 6.319 125.369 119.070 -0.033 0.000 2.495 461 H HA 0.728 5.280 4.556 -0.006 0.000 0.348 461 H C -2.559 172.753 175.328 -0.027 0.000 1.113 461 H CA -2.023 54.005 56.048 -0.033 0.000 1.195 461 H CB 1.998 31.739 29.762 -0.035 0.000 1.521 461 H HN 0.517 nan 8.280 nan 0.000 0.509 462 P HA 0.333 nan 4.420 nan 0.000 0.301 462 P C -1.288 175.923 177.300 -0.147 0.000 1.338 462 P CA -0.681 62.145 63.100 -0.457 0.000 0.834 462 P CB 1.561 32.911 31.700 -0.583 0.000 0.967 463 T N -2.102 112.423 114.554 -0.048 0.000 2.883 463 T HA 0.373 4.719 4.350 -0.007 0.000 0.296 463 T C 0.819 175.467 174.700 -0.088 0.000 1.117 463 T CA -0.567 61.498 62.100 -0.058 0.000 1.006 463 T CB 1.259 70.110 68.868 -0.028 0.000 1.191 463 T HN -0.007 nan 8.240 nan 0.000 0.508 464 S N 0.348 115.933 115.700 -0.191 0.000 2.387 464 S HA 0.045 4.511 4.470 -0.007 0.000 0.226 464 S C 2.493 176.956 174.600 -0.230 0.000 1.026 464 S CA 0.934 58.858 58.200 -0.461 0.000 0.972 464 S CB -0.853 61.736 63.200 -1.019 0.000 0.814 464 S HN 0.920 nan 8.310 nan 0.000 0.477 465 A N 2.359 125.141 122.820 -0.063 0.000 1.986 465 A HA -0.239 4.077 4.320 -0.007 0.000 0.220 465 A C 2.006 179.628 177.584 0.063 0.000 1.171 465 A CA 1.848 53.916 52.037 0.051 0.000 0.640 465 A CB -0.740 18.296 19.000 0.059 0.000 0.811 465 A HN 0.785 nan 8.150 nan 0.000 0.451 466 E N -0.440 119.780 120.200 0.033 0.000 2.265 466 E HA -0.225 4.121 4.350 -0.007 0.000 0.196 466 E C 1.194 177.827 176.600 0.055 0.000 0.996 466 E CA 1.058 57.484 56.400 0.043 0.000 0.832 466 E CB -0.333 29.390 29.700 0.038 0.000 0.756 466 E HN 0.536 nan 8.360 nan 0.000 0.491 467 E N 1.113 121.356 120.200 0.072 0.000 2.219 467 E HA -0.163 4.183 4.350 -0.007 0.000 0.198 467 E C 2.109 178.787 176.600 0.130 0.000 0.998 467 E CA 0.833 57.304 56.400 0.118 0.000 0.818 467 E CB -0.217 29.622 29.700 0.232 0.000 0.741 467 E HN 0.489 nan 8.360 nan 0.000 0.477 468 L N -0.723 120.580 121.223 0.133 0.000 2.376 468 L HA -0.091 4.245 4.340 -0.007 0.000 0.219 468 L C 1.643 178.619 176.870 0.176 0.000 1.133 468 L CA 0.383 55.295 54.840 0.120 0.000 0.816 468 L CB 0.114 42.268 42.059 0.158 0.000 0.933 468 L HN 0.102 nan 8.230 nan 0.000 0.449 469 C N -1.714 117.674 119.300 0.146 0.000 3.125 469 C HA 0.209 4.665 4.460 -0.007 0.000 0.284 469 C C 1.695 176.682 174.990 -0.005 0.000 1.386 469 C CA -0.229 58.850 59.018 0.101 0.000 1.763 469 C CB -0.298 27.461 27.740 0.032 0.000 2.377 469 C HN 0.290 nan 8.230 nan 0.000 0.620 470 S N 0.371 116.125 115.700 0.091 0.000 2.749 470 S HA 0.377 4.843 4.470 -0.007 0.000 0.246 470 S C 0.023 174.818 174.600 0.325 0.000 1.023 470 S CA 0.017 58.282 58.200 0.110 0.000 1.012 470 S CB 0.020 63.247 63.200 0.044 0.000 0.942 470 S HN 0.500 nan 8.310 nan 0.000 0.531 471 M N 1.397 121.236 119.600 0.398 0.000 2.190 471 M HA 0.462 4.938 4.480 -0.007 0.000 0.312 471 M C 0.641 177.021 176.300 0.133 0.000 0.990 471 M CA -0.241 55.214 55.300 0.258 0.000 0.927 471 M CB 2.332 35.033 32.600 0.168 0.000 1.571 471 M HN 0.079 nan 8.290 nan 0.000 0.427 472 R N 0.873 121.353 120.500 -0.032 0.000 2.573 472 R HA 0.238 4.574 4.340 -0.007 0.000 0.224 472 R C -0.478 175.859 176.300 0.061 0.000 0.904 472 R CA 0.521 56.392 56.100 -0.382 0.000 0.995 472 R CB 1.024 30.735 30.300 -0.981 0.000 1.430 472 R HN 0.599 nan 8.270 nan 0.000 0.631 473 T N 3.723 118.341 114.554 0.107 0.000 2.770 473 T HA 0.421 4.768 4.350 -0.007 0.000 0.283 473 T C -2.704 171.860 174.700 -0.226 0.000 0.988 473 T CA -1.401 60.701 62.100 0.003 0.000 0.957 473 T CB 1.984 70.837 68.868 -0.025 0.000 0.930 473 T HN 0.039 nan 8.240 nan 0.000 0.443 474 P HA 0.142 nan 4.420 nan 0.000 0.266 474 P C 0.483 177.411 177.300 -0.620 0.000 1.193 474 P CA 0.058 62.472 63.100 -1.143 0.000 0.770 474 P CB 0.541 31.350 31.700 -1.485 0.000 0.836 475 S N 1.106 116.472 115.700 -0.557 0.000 2.395 475 S HA 0.022 4.488 4.470 -0.007 0.000 0.225 475 S C 0.331 174.840 174.600 -0.152 0.000 1.027 475 S CA 1.048 59.100 58.200 -0.247 0.000 0.965 475 S CB -0.551 62.590 63.200 -0.099 0.000 0.812 475 S HN 0.694 nan 8.310 nan 0.000 0.482 476 Y N -2.676 117.346 120.300 -0.464 0.000 2.895 476 Y HA 0.684 5.230 4.550 -0.007 0.000 0.339 476 Y C -1.535 173.970 175.900 -0.659 0.000 1.363 476 Y CA -2.199 55.653 58.100 -0.414 0.000 1.085 476 Y CB 0.505 38.823 38.460 -0.237 0.000 1.500 476 Y HN -0.084 nan 8.280 nan 0.000 0.442 477 Y N -1.012 119.269 120.300 -0.031 0.000 2.638 477 Y HA 0.683 5.229 4.550 -0.006 0.000 0.339 477 Y C -1.516 174.311 175.900 -0.122 0.000 1.084 477 Y CA -1.502 56.544 58.100 -0.089 0.000 1.068 477 Y CB 2.204 40.588 38.460 -0.127 0.000 1.294 477 Y HN 0.569 nan 8.280 nan 0.000 0.480 478 Y N 0.358 120.801 120.300 0.238 0.000 2.350 478 Y HA 0.641 5.187 4.550 -0.007 0.000 0.338 478 Y C -0.907 175.084 175.900 0.152 0.000 0.961 478 Y CA -1.138 57.068 58.100 0.177 0.000 1.100 478 Y CB 1.909 40.459 38.460 0.150 0.000 1.179 478 Y HN 0.175 nan 8.280 nan 0.000 0.454 479 V N 3.735 123.775 119.914 0.210 0.000 2.407 479 V HA 0.304 4.420 4.120 -0.007 0.000 0.291 479 V C -0.398 175.774 176.094 0.131 0.000 1.018 479 V CA -1.596 60.789 62.300 0.141 0.000 0.842 479 V CB 1.278 33.137 31.823 0.061 0.000 0.996 479 V HN 0.610 nan 8.190 nan 0.000 0.426 480 K N 4.217 124.696 120.400 0.131 0.000 4.768 480 K HA -0.216 4.100 4.320 -0.007 0.000 0.286 480 K C 1.229 177.906 176.600 0.128 0.000 0.770 480 K CA 1.223 57.576 56.287 0.111 0.000 0.824 480 K CB -1.326 31.217 32.500 0.072 0.000 1.900 480 K HN 1.695 nan 8.250 nan 0.000 0.407 481 G N 0.620 109.526 108.800 0.178 0.000 2.245 481 G HA2 -0.398 3.558 3.960 -0.007 0.000 0.264 481 G HA3 -0.398 3.558 3.960 -0.007 0.000 0.264 481 G C 0.032 175.099 174.900 0.280 0.000 0.985 481 G CA 0.702 45.920 45.100 0.195 0.000 0.625 481 G HN 0.677 nan 8.290 nan 0.000 0.536 482 E N 0.286 120.620 120.200 0.223 0.000 2.179 482 E HA 0.634 4.980 4.350 -0.007 0.000 0.275 482 E C 0.065 176.662 176.600 -0.004 0.000 0.945 482 E CA -0.966 55.506 56.400 0.120 0.000 0.792 482 E CB 0.764 30.498 29.700 0.058 0.000 1.125 482 E HN 0.233 nan 8.360 nan 0.000 0.397 483 K N 5.305 125.608 120.400 -0.163 0.000 2.276 483 K HA 0.357 4.673 4.320 -0.007 0.000 0.283 483 K C -0.370 176.111 176.600 -0.197 0.000 1.044 483 K CA -0.065 55.974 56.287 -0.414 0.000 0.944 483 K CB 0.437 32.642 32.500 -0.492 0.000 1.012 483 K HN 0.683 nan 8.250 nan 0.000 0.472 484 M N 0.706 120.236 119.600 -0.118 0.000 3.644 484 M HA 0.341 4.817 4.480 -0.007 0.000 0.311 484 M C -1.666 174.701 176.300 0.111 0.000 1.411 484 M CA -0.917 54.368 55.300 -0.025 0.000 0.878 484 M CB 1.405 33.992 32.600 -0.021 0.000 1.848 484 M HN 0.218 nan 8.290 nan 0.000 0.502 485 E N 1.191 121.453 120.200 0.102 0.000 2.751 485 E HA 0.517 4.863 4.350 -0.007 0.000 0.219 485 E C 0.029 176.648 176.600 0.031 0.000 1.060 485 E CA -0.182 56.336 56.400 0.197 0.000 0.893 485 E CB 0.631 30.442 29.700 0.184 0.000 1.300 485 E HN 0.834 nan 8.360 nan 0.000 0.433 486 K N 0.000 120.307 120.400 -0.154 0.000 2.780 486 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 486 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 486 K CB 0.000 32.143 32.500 -0.595 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543