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 3h84_1_A DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAAL KDMNDMAVSR DATA SEQUENCE ANNNGSDGQG DDLGSLLQGG ALADLTGSIP GIDEALSFME VMKHIKRQEQ DATA SEQUENCE GEGETFDTVI FDTAPTGHTL RFLQLPNTLS KLLEKFXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDISG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAENDQEHN CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYEL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.128 176.094 0.057 0.000 1.182 5 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 5 V CB 0.000 31.723 31.823 -0.167 0.000 1.184 6 E N 6.099 126.414 120.200 0.191 0.000 2.373 6 E HA 0.231 4.581 4.350 -0.001 0.000 0.267 6 E C -2.070 174.705 176.600 0.291 0.000 1.032 6 E CA -1.619 54.913 56.400 0.220 0.000 0.889 6 E CB 1.253 31.070 29.700 0.195 0.000 0.984 6 E HN 0.427 nan 8.360 nan 0.000 0.425 7 P HA 0.031 nan 4.420 nan 0.000 0.228 7 P C -1.394 176.008 177.300 0.169 0.000 1.748 7 P CA 0.147 63.360 63.100 0.189 0.000 0.909 7 P CB -0.423 31.368 31.700 0.152 0.000 1.882 8 N N -0.929 117.874 118.700 0.172 0.000 3.020 8 N HA 0.244 4.984 4.740 -0.001 0.000 0.248 8 N C -0.358 175.137 175.510 -0.026 0.000 1.480 8 N CA -1.003 52.100 53.050 0.089 0.000 0.874 8 N CB 0.343 38.878 38.487 0.080 0.000 1.433 8 N HN -0.228 nan 8.380 nan 0.000 0.530 9 L N 0.136 121.325 121.223 -0.055 0.000 2.791 9 L HA 0.271 4.610 4.340 -0.001 0.000 0.239 9 L C 1.365 178.150 176.870 -0.143 0.000 1.203 9 L CA -0.176 54.566 54.840 -0.162 0.000 1.002 9 L CB -0.830 41.165 42.059 -0.108 0.000 1.295 9 L HN 0.739 nan 8.230 nan 0.000 0.504 10 H N 1.432 120.410 119.070 -0.153 0.000 2.289 10 H HA -0.246 4.310 4.556 -0.001 0.000 0.296 10 H C 2.377 177.636 175.328 -0.114 0.000 1.091 10 H CA 2.328 58.311 56.048 -0.108 0.000 1.274 10 H CB 0.197 29.921 29.762 -0.063 0.000 1.364 10 H HN 0.406 nan 8.280 nan 0.000 0.490 11 S N 0.637 116.196 115.700 -0.235 0.000 2.399 11 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 11 S C 2.284 176.740 174.600 -0.241 0.000 1.022 11 S CA 1.222 59.283 58.200 -0.232 0.000 0.983 11 S CB -0.617 62.533 63.200 -0.083 0.000 0.803 11 S HN 0.466 nan 8.310 nan 0.000 0.480 12 L N 1.128 122.187 121.223 -0.273 0.000 2.072 12 L HA 0.120 4.460 4.340 -0.001 0.000 0.205 12 L C 2.343 179.071 176.870 -0.235 0.000 1.079 12 L CA 1.586 56.250 54.840 -0.293 0.000 0.752 12 L CB -0.700 41.183 42.059 -0.293 0.000 0.906 12 L HN 0.348 nan 8.230 nan 0.000 0.436 13 I N 0.285 120.718 120.570 -0.229 0.000 2.286 13 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 13 I C 2.053 178.057 176.117 -0.189 0.000 1.115 13 I CA 1.844 63.024 61.300 -0.201 0.000 1.392 13 I CB -0.205 37.691 38.000 -0.173 0.000 1.065 13 I HN 0.397 nan 8.210 nan 0.000 0.418 14 T N -3.427 110.977 114.554 -0.251 0.000 3.105 14 T HA 0.130 4.480 4.350 -0.001 0.000 0.253 14 T C 0.791 175.432 174.700 -0.098 0.000 1.047 14 T CA -0.288 61.697 62.100 -0.193 0.000 0.944 14 T CB -0.076 68.603 68.868 -0.314 0.000 1.016 14 T HN 0.105 nan 8.240 nan 0.000 0.544 15 S N 2.499 118.156 115.700 -0.071 0.000 2.533 15 S HA 0.258 4.728 4.470 -0.001 0.000 0.282 15 S C 1.209 175.850 174.600 0.068 0.000 1.304 15 S CA -0.041 58.174 58.200 0.025 0.000 1.063 15 S CB 0.423 63.675 63.200 0.087 0.000 0.881 15 S HN 0.589 nan 8.310 nan 0.000 0.493 16 T N 1.565 116.155 114.554 0.060 0.000 3.214 16 T HA 0.248 4.598 4.350 -0.001 0.000 0.264 16 T C 0.965 175.681 174.700 0.027 0.000 1.012 16 T CA -0.237 61.888 62.100 0.040 0.000 0.901 16 T CB 0.182 69.061 68.868 0.019 0.000 1.070 16 T HN 0.527 nan 8.240 nan 0.000 0.561 17 T N 0.419 115.010 114.554 0.061 0.000 3.026 17 T HA 0.171 4.520 4.350 -0.001 0.000 0.245 17 T C 0.387 175.056 174.700 -0.051 0.000 1.004 17 T CA -0.026 62.073 62.100 -0.001 0.000 1.069 17 T CB -0.015 68.846 68.868 -0.012 0.000 1.005 17 T HN 0.523 nan 8.240 nan 0.000 0.472 18 H N 1.881 120.942 119.070 -0.015 0.000 2.722 18 H HA 0.230 4.785 4.556 -0.001 0.000 0.328 18 H C 0.617 175.871 175.328 -0.124 0.000 1.067 18 H CA 0.530 56.566 56.048 -0.020 0.000 1.447 18 H CB 1.338 31.109 29.762 0.015 0.000 1.469 18 H HN 0.200 nan 8.280 nan 0.000 0.544 19 K N 2.694 122.989 120.400 -0.175 0.000 2.399 19 K HA 0.064 4.384 4.320 -0.001 0.000 0.196 19 K C -0.478 175.694 176.600 -0.713 0.000 1.117 19 K CA 0.449 56.358 56.287 -0.631 0.000 0.965 19 K CB 0.786 32.662 32.500 -1.039 0.000 0.983 19 K HN 0.458 nan 8.250 nan 0.000 0.531 20 W N 1.546 122.967 121.300 0.201 0.000 2.647 20 W HA 0.492 5.151 4.660 -0.000 0.000 0.328 20 W C -0.945 175.637 176.519 0.106 0.000 1.018 20 W CA -0.537 56.925 57.345 0.195 0.000 1.245 20 W CB 0.785 30.408 29.460 0.270 0.000 1.356 20 W HN -0.235 nan 8.180 nan 0.000 0.443 21 I N 3.630 124.297 120.570 0.162 0.000 2.410 21 I HA 0.395 4.564 4.170 -0.001 0.000 0.286 21 I C -0.860 175.206 176.117 -0.085 0.000 1.009 21 I CA -0.843 60.500 61.300 0.071 0.000 1.111 21 I CB 0.988 38.993 38.000 0.008 0.000 1.262 21 I HN 0.195 nan 8.210 nan 0.000 0.443 22 F N 5.619 125.545 119.950 -0.039 0.000 2.421 22 F HA 0.592 5.119 4.527 0.000 0.000 0.337 22 F C 0.041 175.431 175.800 -0.684 0.000 1.105 22 F CA -0.759 57.046 58.000 -0.325 0.000 1.049 22 F CB 1.692 40.382 39.000 -0.516 0.000 1.139 22 F HN -0.000 nan 8.300 nan 0.000 0.479 23 V N 2.121 121.813 119.914 -0.370 0.000 2.531 23 V HA 0.915 5.034 4.120 -0.001 0.000 0.301 23 V C -0.063 175.898 176.094 -0.222 0.000 1.034 23 V CA -0.687 61.425 62.300 -0.314 0.000 0.865 23 V CB 1.400 33.160 31.823 -0.105 0.000 0.995 23 V HN 0.940 nan 8.190 nan 0.000 0.424 24 G N 1.743 110.503 108.800 -0.067 0.000 2.720 24 G HA2 0.808 4.768 3.960 -0.001 0.000 0.295 24 G HA3 0.808 4.768 3.960 -0.001 0.000 0.295 24 G C -0.658 174.394 174.900 0.253 0.000 1.437 24 G CA -0.207 45.027 45.100 0.224 0.000 0.886 24 G HN 1.261 nan 8.290 nan 0.000 0.509 25 G N 0.096 108.997 108.800 0.169 0.000 2.387 25 G HA2 0.491 4.450 3.960 -0.001 0.000 0.309 25 G HA3 0.491 4.450 3.960 -0.001 0.000 0.309 25 G C -1.301 173.640 174.900 0.069 0.000 1.641 25 G CA -0.901 44.264 45.100 0.109 0.000 0.904 25 G HN 0.562 nan 8.290 nan 0.000 0.661 26 K N 0.121 120.548 120.400 0.044 0.000 2.156 26 K HA 0.734 5.054 4.320 -0.001 0.000 0.254 26 K C 0.875 177.488 176.600 0.022 0.000 0.950 26 K CA -0.073 56.231 56.287 0.028 0.000 0.849 26 K CB 2.263 34.769 32.500 0.011 0.000 1.100 26 K HN 1.599 nan 8.250 nan 0.000 0.434 27 G N 0.566 109.378 108.800 0.020 0.000 2.198 27 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.156 27 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.156 27 G C 0.396 175.305 174.900 0.016 0.000 1.012 27 G CA -0.199 44.911 45.100 0.017 0.000 0.692 27 G HN 1.087 nan 8.290 nan 0.000 0.492 28 G N -1.496 107.314 108.800 0.017 0.000 2.470 28 G HA2 0.104 4.063 3.960 -0.001 0.000 0.286 28 G HA3 0.104 4.063 3.960 -0.001 0.000 0.286 28 G C 0.468 175.376 174.900 0.013 0.000 1.115 28 G CA 0.391 45.499 45.100 0.013 0.000 1.122 28 G HN 1.500 nan 8.290 nan 0.000 0.522 29 V N 0.155 120.081 119.914 0.020 0.000 3.346 29 V HA 0.556 4.676 4.120 -0.001 0.000 0.309 29 V C 1.845 177.960 176.094 0.034 0.000 1.457 29 V CA 1.482 63.798 62.300 0.027 0.000 1.069 29 V CB 0.103 31.945 31.823 0.031 0.000 0.944 29 V HN 2.332 nan 8.190 nan 0.000 0.449 30 G N 0.982 109.795 108.800 0.022 0.000 2.132 30 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.228 30 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.228 30 G C 1.040 175.959 174.900 0.032 0.000 1.000 30 G CA 0.681 45.792 45.100 0.018 0.000 0.693 30 G HN 0.416 nan 8.290 nan 0.000 0.515 31 K N -0.194 120.226 120.400 0.033 0.000 2.002 31 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 31 K C 2.460 179.077 176.600 0.028 0.000 1.048 31 K CA 2.098 58.410 56.287 0.041 0.000 0.930 31 K CB -0.444 32.086 32.500 0.049 0.000 0.714 31 K HN 0.358 nan 8.250 nan 0.000 0.438 32 T N 0.633 115.196 114.554 0.015 0.000 2.720 32 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 32 T C 1.804 176.491 174.700 -0.022 0.000 1.037 32 T CA 2.022 64.124 62.100 0.003 0.000 1.144 32 T CB -0.423 68.445 68.868 -0.000 0.000 0.864 32 T HN 0.380 nan 8.240 nan 0.000 0.444 33 T N 1.740 116.272 114.554 -0.036 0.000 2.833 33 T HA -0.072 4.278 4.350 -0.001 0.000 0.269 33 T C 2.396 177.118 174.700 0.036 0.000 1.054 33 T CA 1.273 63.341 62.100 -0.053 0.000 1.135 33 T CB -0.302 68.499 68.868 -0.113 0.000 0.869 33 T HN 0.311 nan 8.240 nan 0.000 0.466 34 S N 1.280 117.018 115.700 0.062 0.000 2.357 34 S HA -0.056 4.414 4.470 -0.001 0.000 0.221 34 S C 2.522 177.142 174.600 0.032 0.000 1.031 34 S CA 0.905 59.153 58.200 0.081 0.000 0.982 34 S CB -0.355 62.892 63.200 0.079 0.000 0.853 34 S HN 0.431 nan 8.310 nan 0.000 0.458 35 S N 1.122 116.830 115.700 0.012 0.000 2.359 35 S HA -0.180 4.290 4.470 -0.001 0.000 0.223 35 S C 2.191 176.789 174.600 -0.003 0.000 1.039 35 S CA 1.467 59.663 58.200 -0.007 0.000 1.042 35 S CB -0.702 62.498 63.200 -0.001 0.000 0.915 35 S HN 0.620 nan 8.310 nan 0.000 0.439 36 C N 1.239 120.540 119.300 0.002 0.000 2.413 36 C HA -0.036 4.423 4.460 -0.001 0.000 0.276 36 C C 3.090 178.088 174.990 0.015 0.000 1.248 36 C CA 0.841 59.866 59.018 0.011 0.000 1.742 36 C CB -1.501 26.128 27.740 -0.186 0.000 2.017 36 C HN 0.546 nan 8.230 nan 0.000 0.481 37 S N 0.788 116.494 115.700 0.012 0.000 2.368 37 S HA -0.045 4.425 4.470 -0.001 0.000 0.224 37 S C 1.643 176.230 174.600 -0.022 0.000 1.029 37 S CA 1.200 59.417 58.200 0.028 0.000 0.988 37 S CB -0.322 62.943 63.200 0.108 0.000 0.838 37 S HN 0.563 nan 8.310 nan 0.000 0.462 38 I N 1.834 122.384 120.570 -0.033 0.000 2.127 38 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 38 I C 2.712 178.750 176.117 -0.131 0.000 1.075 38 I CA 1.224 62.476 61.300 -0.079 0.000 1.334 38 I CB -0.520 37.438 38.000 -0.070 0.000 1.040 38 I HN 0.262 nan 8.210 nan 0.000 0.405 39 A N 0.938 123.695 122.820 -0.106 0.000 1.883 39 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 39 A C 2.299 179.765 177.584 -0.197 0.000 1.186 39 A CA 1.811 53.757 52.037 -0.152 0.000 0.624 39 A CB -0.965 17.994 19.000 -0.067 0.000 0.822 39 A HN 0.400 nan 8.150 nan 0.000 0.444 40 I N -0.731 119.791 120.570 -0.081 0.000 2.179 40 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 40 I C 2.803 178.830 176.117 -0.148 0.000 1.088 40 I CA 1.307 62.566 61.300 -0.067 0.000 1.357 40 I CB -0.335 37.679 38.000 0.023 0.000 1.051 40 I HN 0.321 nan 8.210 nan 0.000 0.409 41 Q N 0.105 119.815 119.800 -0.151 0.000 2.050 41 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 41 Q C 2.300 178.152 176.000 -0.247 0.000 0.980 41 Q CA 1.765 57.469 55.803 -0.164 0.000 0.840 41 Q CB -0.321 28.337 28.738 -0.133 0.000 0.898 41 Q HN 0.563 nan 8.270 nan 0.000 0.424 42 M N -0.451 118.923 119.600 -0.375 0.000 2.117 42 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 42 M C 2.251 178.026 176.300 -0.873 0.000 1.065 42 M CA 1.574 56.514 55.300 -0.599 0.000 1.114 42 M CB -0.410 31.738 32.600 -0.753 0.000 1.361 42 M HN 0.142 nan 8.290 nan 0.000 0.408 43 A N 0.339 122.612 122.820 -0.913 0.000 1.930 43 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 43 A C 2.092 179.566 177.584 -0.183 0.000 1.175 43 A CA 1.235 52.934 52.037 -0.563 0.000 0.627 43 A CB -0.778 18.046 19.000 -0.294 0.000 0.815 43 A HN 0.447 nan 8.150 nan 0.000 0.443 44 L N -0.678 120.444 121.223 -0.168 0.000 2.109 44 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 44 L C 2.568 179.400 176.870 -0.065 0.000 1.086 44 L CA 1.316 56.106 54.840 -0.083 0.000 0.760 44 L CB -0.244 41.771 42.059 -0.074 0.000 0.910 44 L HN 0.295 nan 8.230 nan 0.000 0.437 45 S N -1.140 114.503 115.700 -0.096 0.000 2.461 45 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 45 S C 0.787 175.379 174.600 -0.014 0.000 1.005 45 S CA 0.660 58.825 58.200 -0.057 0.000 0.942 45 S CB 0.024 63.176 63.200 -0.080 0.000 0.776 45 S HN 0.437 nan 8.310 nan 0.000 0.514 46 Q N 0.684 120.493 119.800 0.016 0.000 2.943 46 Q HA 0.207 4.546 4.340 -0.001 0.000 0.327 46 Q C -2.208 173.901 176.000 0.183 0.000 0.937 46 Q CA -1.661 54.220 55.803 0.129 0.000 0.914 46 Q CB 1.216 30.116 28.738 0.269 0.000 1.339 46 Q HN 0.207 nan 8.270 nan 0.000 0.417 47 P HA -0.185 nan 4.420 nan 0.000 0.225 47 P C 0.578 177.926 177.300 0.078 0.000 1.148 47 P CA 1.235 64.386 63.100 0.086 0.000 0.779 47 P CB 0.226 31.951 31.700 0.043 0.000 0.780 48 N N -0.719 118.019 118.700 0.063 0.000 2.467 48 N HA -0.030 4.709 4.740 -0.001 0.000 0.184 48 N C 0.445 175.956 175.510 0.002 0.000 1.106 48 N CA 0.609 53.675 53.050 0.026 0.000 0.892 48 N CB -0.153 38.341 38.487 0.012 0.000 0.969 48 N HN 0.076 nan 8.380 nan 0.000 0.454 49 K N 0.502 120.919 120.400 0.028 0.000 2.238 49 K HA 0.335 4.654 4.320 -0.001 0.000 0.239 49 K C -0.120 176.388 176.600 -0.154 0.000 0.987 49 K CA -0.557 55.650 56.287 -0.134 0.000 0.857 49 K CB 1.423 33.751 32.500 -0.286 0.000 1.154 49 K HN 0.025 nan 8.250 nan 0.000 0.439 50 Q N 1.306 120.909 119.800 -0.328 0.000 2.316 50 Q HA 0.452 4.792 4.340 -0.001 0.000 0.264 50 Q C -0.944 174.884 176.000 -0.287 0.000 0.987 50 Q CA -0.441 55.282 55.803 -0.133 0.000 0.852 50 Q CB 1.211 29.921 28.738 -0.046 0.000 1.287 50 Q HN 0.392 nan 8.270 nan 0.000 0.448 51 F N 1.515 121.520 119.950 0.092 0.000 2.532 51 F HA 0.468 4.995 4.527 -0.001 0.000 0.321 51 F C -0.063 175.577 175.800 -0.267 0.000 1.089 51 F CA -0.857 57.105 58.000 -0.062 0.000 0.926 51 F CB 1.770 40.708 39.000 -0.104 0.000 1.168 51 F HN 0.195 nan 8.300 nan 0.000 0.459 52 L N 4.982 125.973 121.223 -0.387 0.000 2.325 52 L HA 0.554 4.894 4.340 -0.001 0.000 0.281 52 L C -1.716 174.869 176.870 -0.475 0.000 1.004 52 L CA -0.989 53.389 54.840 -0.770 0.000 0.823 52 L CB 1.660 42.845 42.059 -1.456 0.000 1.236 52 L HN 0.598 nan 8.230 nan 0.000 0.415 53 L N 6.846 127.826 121.223 -0.404 0.000 2.280 53 L HA 0.553 4.893 4.340 -0.001 0.000 0.287 53 L C -0.881 175.794 176.870 -0.325 0.000 1.023 53 L CA 0.079 54.731 54.840 -0.314 0.000 0.819 53 L CB 1.355 43.292 42.059 -0.203 0.000 1.212 53 L HN 0.601 nan 8.230 nan 0.000 0.420 54 I N 3.837 124.231 120.570 -0.294 0.000 2.465 54 I HA 0.569 4.739 4.170 -0.001 0.000 0.291 54 I C -0.611 175.464 176.117 -0.070 0.000 1.014 54 I CA -0.017 61.160 61.300 -0.205 0.000 1.093 54 I CB 1.864 39.727 38.000 -0.227 0.000 1.267 54 I HN 0.701 nan 8.210 nan 0.000 0.431 55 S N 3.521 119.198 115.700 -0.037 0.000 2.568 55 S HA 0.507 4.976 4.470 -0.001 0.000 0.302 55 S C 0.020 174.627 174.600 0.012 0.000 1.082 55 S CA -0.321 57.889 58.200 0.017 0.000 1.009 55 S CB 1.932 65.145 63.200 0.023 0.000 1.069 55 S HN 0.711 nan 8.310 nan 0.000 0.500 56 T N 1.687 116.261 114.554 0.034 0.000 3.170 56 T HA 0.246 4.596 4.350 -0.001 0.000 0.288 56 T C -0.758 173.937 174.700 -0.009 0.000 0.992 56 T CA -0.266 61.846 62.100 0.020 0.000 0.909 56 T CB -0.141 68.780 68.868 0.088 0.000 1.133 56 T HN 0.596 nan 8.240 nan 0.000 0.530 57 D N 2.224 122.610 120.400 -0.024 0.000 2.316 57 D HA 0.241 4.881 4.640 -0.001 0.000 0.245 57 D C -1.653 174.561 176.300 -0.143 0.000 1.171 57 D CA -2.139 51.836 54.000 -0.042 0.000 0.856 57 D CB 2.048 42.844 40.800 -0.007 0.000 1.090 57 D HN 0.066 nan 8.370 nan 0.000 0.476 58 P HA -0.058 nan 4.420 nan 0.000 0.219 58 P C 0.734 177.918 177.300 -0.194 0.000 1.146 58 P CA 0.783 63.764 63.100 -0.199 0.000 0.808 58 P CB 0.230 31.885 31.700 -0.074 0.000 0.779 59 A N -1.382 121.394 122.820 -0.073 0.000 2.239 59 A HA -0.086 4.234 4.320 -0.001 0.000 0.209 59 A C 0.045 177.697 177.584 0.113 0.000 1.171 59 A CA 0.376 52.431 52.037 0.031 0.000 0.768 59 A CB -1.464 17.558 19.000 0.035 0.000 0.790 59 A HN 0.283 nan 8.150 nan 0.000 0.478 60 H N -0.539 118.561 119.070 0.050 0.000 2.827 60 H HA -0.143 4.413 4.556 -0.000 0.000 0.330 60 H C 1.197 176.576 175.328 0.084 0.000 1.236 60 H CA 0.374 56.465 56.048 0.071 0.000 1.165 60 H CB -1.445 28.356 29.762 0.065 0.000 1.532 60 H HN 0.810 nan 8.280 nan 0.000 0.434 61 N N 0.628 119.412 118.700 0.139 0.000 2.166 61 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 61 N C 1.580 177.182 175.510 0.154 0.000 1.019 61 N CA 1.816 54.934 53.050 0.113 0.000 0.856 61 N CB -0.215 38.312 38.487 0.067 0.000 0.993 61 N HN 0.611 nan 8.380 nan 0.000 0.426 62 L N 0.207 121.563 121.223 0.221 0.000 2.156 62 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 62 L C 2.364 179.568 176.870 0.557 0.000 1.095 62 L CA 0.754 55.808 54.840 0.355 0.000 0.770 62 L CB -0.404 41.833 42.059 0.297 0.000 0.914 62 L HN 0.126 nan 8.230 nan 0.000 0.439 63 S N -0.154 115.819 115.700 0.455 0.000 2.368 63 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 63 S C 1.603 176.291 174.600 0.147 0.000 1.030 63 S CA 1.724 60.076 58.200 0.253 0.000 0.999 63 S CB -0.225 63.048 63.200 0.120 0.000 0.844 63 S HN 0.486 nan 8.310 nan 0.000 0.459 64 D N 1.212 121.693 120.400 0.135 0.000 2.144 64 D HA -0.000 4.639 4.640 -0.001 0.000 0.200 64 D C 1.924 178.250 176.300 0.043 0.000 0.978 64 D CA 1.140 55.181 54.000 0.069 0.000 0.833 64 D CB -0.230 40.604 40.800 0.057 0.000 0.961 64 D HN 0.315 nan 8.370 nan 0.000 0.470 65 A N -0.769 122.082 122.820 0.051 0.000 1.898 65 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 65 A C 1.837 179.328 177.584 -0.156 0.000 1.181 65 A CA 0.929 52.913 52.037 -0.088 0.000 0.620 65 A CB -0.830 18.072 19.000 -0.163 0.000 0.819 65 A HN 0.342 nan 8.150 nan 0.000 0.442 66 F N -0.981 119.027 119.950 0.097 0.000 2.698 66 F HA 0.316 4.842 4.527 -0.001 0.000 0.295 66 F C 1.901 177.706 175.800 0.008 0.000 1.124 66 F CA 0.691 58.748 58.000 0.095 0.000 1.426 66 F CB 0.060 39.213 39.000 0.256 0.000 1.120 66 F HN 0.368 nan 8.300 nan 0.000 0.583 67 G N 1.030 109.903 108.800 0.122 0.000 2.176 67 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 67 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 67 G C 0.009 174.878 174.900 -0.052 0.000 1.024 67 G CA 0.083 45.196 45.100 0.021 0.000 0.755 67 G HN 0.387 nan 8.290 nan 0.000 0.507 68 E N -0.223 119.886 120.200 -0.152 0.000 2.299 68 E HA 0.472 4.821 4.350 -0.001 0.000 0.265 68 E C -0.051 176.212 176.600 -0.562 0.000 0.911 68 E CA -1.178 54.975 56.400 -0.412 0.000 0.789 68 E CB 1.165 30.448 29.700 -0.695 0.000 1.246 68 E HN 0.218 nan 8.360 nan 0.000 0.427 69 K N 2.066 122.167 120.400 -0.499 0.000 2.284 69 K HA 0.319 4.638 4.320 -0.001 0.000 0.287 69 K C -1.011 175.332 176.600 -0.428 0.000 1.081 69 K CA -0.060 56.005 56.287 -0.370 0.000 0.910 69 K CB 0.057 32.429 32.500 -0.213 0.000 1.088 69 K HN 0.210 nan 8.250 nan 0.000 0.478 70 F N 0.683 120.628 119.950 -0.009 0.000 2.509 70 F HA 0.735 5.261 4.527 -0.000 0.000 0.334 70 F C 1.166 176.988 175.800 0.036 0.000 1.060 70 F CA -0.260 57.746 58.000 0.010 0.000 0.997 70 F CB 2.053 41.069 39.000 0.026 0.000 1.271 70 F HN 0.779 nan 8.300 nan 0.000 0.488 71 G N 0.233 109.198 108.800 0.275 0.000 2.588 71 G HA2 0.158 4.118 3.960 -0.001 0.000 0.281 71 G HA3 0.158 4.118 3.960 -0.001 0.000 0.281 71 G C -0.043 174.928 174.900 0.118 0.000 1.223 71 G CA -0.549 44.659 45.100 0.181 0.000 0.871 71 G HN 0.457 nan 8.290 nan 0.000 0.492 72 K N 0.011 120.465 120.400 0.091 0.000 2.148 72 K HA -0.009 4.311 4.320 -0.001 0.000 0.204 72 K C -0.372 176.288 176.600 0.100 0.000 1.050 72 K CA 0.934 57.262 56.287 0.068 0.000 0.942 72 K CB -0.156 32.397 32.500 0.089 0.000 0.724 72 K HN 0.366 nan 8.250 nan 0.000 0.446 73 D N 1.124 121.584 120.400 0.098 0.000 2.249 73 D HA 0.165 4.804 4.640 -0.001 0.000 0.246 73 D C -0.769 175.589 176.300 0.097 0.000 1.114 73 D CA -0.037 54.022 54.000 0.097 0.000 0.854 73 D CB 1.595 42.444 40.800 0.081 0.000 1.132 73 D HN 0.185 nan 8.370 nan 0.000 0.461 74 A N 3.574 126.455 122.820 0.102 0.000 2.546 74 A HA 0.187 4.506 4.320 -0.001 0.000 0.243 74 A C 0.346 177.990 177.584 0.100 0.000 1.063 74 A CA 0.266 52.359 52.037 0.092 0.000 0.757 74 A CB 0.106 19.229 19.000 0.204 0.000 0.991 74 A HN 0.441 nan 8.150 nan 0.000 0.503 75 R N 1.796 122.346 120.500 0.084 0.000 2.561 75 R HA 0.348 4.687 4.340 -0.001 0.000 0.297 75 R C -0.554 175.792 176.300 0.076 0.000 0.969 75 R CA -0.728 55.449 56.100 0.128 0.000 0.879 75 R CB 1.546 31.993 30.300 0.246 0.000 1.178 75 R HN 0.663 nan 8.270 nan 0.000 0.445 76 K N 1.766 122.207 120.400 0.069 0.000 2.489 76 K HA 0.035 4.355 4.320 -0.001 0.000 0.278 76 K C 0.157 176.786 176.600 0.049 0.000 1.000 76 K CA -0.026 56.278 56.287 0.030 0.000 1.012 76 K CB 0.722 33.244 32.500 0.035 0.000 0.903 76 K HN 0.486 nan 8.250 nan 0.000 0.485 77 V N 1.512 121.395 119.914 -0.052 0.000 2.637 77 V HA 0.082 4.202 4.120 -0.001 0.000 0.296 77 V C 0.098 176.188 176.094 -0.007 0.000 1.046 77 V CA -0.315 61.956 62.300 -0.048 0.000 1.066 77 V CB 0.656 32.233 31.823 -0.410 0.000 0.968 77 V HN 0.699 nan 8.190 nan 0.000 0.483 78 T N 5.808 120.374 114.554 0.021 0.000 2.867 78 T HA 0.484 4.834 4.350 -0.001 0.000 0.297 78 T C 1.282 176.002 174.700 0.033 0.000 0.989 78 T CA 0.867 62.980 62.100 0.021 0.000 1.159 78 T CB 0.419 69.294 68.868 0.012 0.000 0.928 78 T HN 2.021 nan 8.240 nan 0.000 0.538 79 G N 2.875 111.691 108.800 0.027 0.000 2.195 79 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.224 79 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.224 79 G C 0.048 174.965 174.900 0.028 0.000 0.990 79 G CA -0.489 44.630 45.100 0.031 0.000 0.639 79 G HN 0.556 nan 8.290 nan 0.000 0.514 80 M N 0.579 120.191 119.600 0.020 0.000 2.456 80 M HA 0.463 4.943 4.480 -0.001 0.000 0.324 80 M C 0.557 176.868 176.300 0.018 0.000 1.124 80 M CA -0.769 54.540 55.300 0.016 0.000 0.959 80 M CB 1.487 34.087 32.600 0.001 0.000 1.692 80 M HN 0.002 nan 8.290 nan 0.000 0.444 81 N N 1.573 120.288 118.700 0.025 0.000 2.409 81 N HA -0.004 4.736 4.740 -0.001 0.000 0.174 81 N C 0.462 176.000 175.510 0.047 0.000 1.037 81 N CA 0.676 53.744 53.050 0.030 0.000 0.898 81 N CB 0.367 38.870 38.487 0.027 0.000 1.010 81 N HN 0.656 nan 8.380 nan 0.000 0.445 82 N N 0.067 118.809 118.700 0.070 0.000 2.305 82 N HA 0.076 4.815 4.740 -0.001 0.000 0.248 82 N C -0.725 174.892 175.510 0.178 0.000 1.290 82 N CA -0.255 52.871 53.050 0.127 0.000 0.873 82 N CB -0.033 38.554 38.487 0.167 0.000 1.261 82 N HN -0.014 nan 8.380 nan 0.000 0.504 83 L N 0.880 122.152 121.223 0.081 0.000 2.356 83 L HA 0.679 5.019 4.340 -0.001 0.000 0.277 83 L C -0.986 175.841 176.870 -0.071 0.000 0.996 83 L CA -0.153 54.698 54.840 0.018 0.000 0.822 83 L CB 2.029 44.057 42.059 -0.051 0.000 1.256 83 L HN 0.060 nan 8.230 nan 0.000 0.413 84 S N 2.948 118.574 115.700 -0.125 0.000 2.566 84 S HA 0.746 5.216 4.470 -0.001 0.000 0.298 84 S C -1.096 173.243 174.600 -0.435 0.000 1.083 84 S CA -0.594 57.483 58.200 -0.206 0.000 0.978 84 S CB 1.602 64.795 63.200 -0.012 0.000 1.073 84 S HN 0.709 nan 8.310 nan 0.000 0.491 85 C N 2.392 121.318 119.300 -0.623 0.000 2.493 85 C HA 0.707 5.167 4.460 -0.001 0.000 0.326 85 C C -0.194 174.486 174.990 -0.517 0.000 1.200 85 C CA -0.665 57.862 59.018 -0.818 0.000 1.739 85 C CB 0.620 27.315 27.740 -1.741 0.000 2.300 85 C HN 0.806 nan 8.230 nan 0.000 0.500 86 M N 1.875 121.267 119.600 -0.346 0.000 2.464 86 M HA 0.432 4.912 4.480 -0.001 0.000 0.308 86 M C -0.935 175.317 176.300 -0.081 0.000 1.127 86 M CA -0.143 55.066 55.300 -0.151 0.000 0.913 86 M CB 2.195 34.718 32.600 -0.127 0.000 1.689 86 M HN 0.652 nan 8.290 nan 0.000 0.445 87 E N 4.007 124.220 120.200 0.021 0.000 2.255 87 E HA 0.521 4.871 4.350 -0.001 0.000 0.256 87 E C -1.184 175.411 176.600 -0.008 0.000 0.887 87 E CA -0.511 55.914 56.400 0.041 0.000 0.782 87 E CB 2.229 32.050 29.700 0.200 0.000 1.214 87 E HN 0.538 nan 8.360 nan 0.000 0.417 88 I N -0.772 119.744 120.570 -0.090 0.000 3.294 88 I HA 0.651 4.821 4.170 -0.001 0.000 0.311 88 I C -1.047 174.987 176.117 -0.139 0.000 1.111 88 I CA -0.795 60.407 61.300 -0.164 0.000 0.976 88 I CB 2.448 40.218 38.000 -0.384 0.000 1.260 88 I HN 0.334 nan 8.210 nan 0.000 0.474 89 D N 3.110 123.428 120.400 -0.136 0.000 2.363 89 D HA 0.398 5.037 4.640 -0.001 0.000 0.258 89 D C -2.006 174.264 176.300 -0.050 0.000 1.259 89 D CA -1.810 52.145 54.000 -0.076 0.000 0.921 89 D CB 1.541 42.310 40.800 -0.053 0.000 1.201 89 D HN 0.309 nan 8.370 nan 0.000 0.524 90 P HA -0.062 nan 4.420 nan 0.000 0.219 90 P C 1.400 178.716 177.300 0.026 0.000 1.150 90 P CA 0.464 63.566 63.100 0.003 0.000 0.814 90 P CB 0.572 32.280 31.700 0.013 0.000 0.787 91 S N 0.179 115.895 115.700 0.026 0.000 2.368 91 S HA -0.081 4.389 4.470 -0.001 0.000 0.225 91 S C 2.176 176.792 174.600 0.027 0.000 1.030 91 S CA 1.415 59.633 58.200 0.031 0.000 0.999 91 S CB -0.875 62.345 63.200 0.033 0.000 0.844 91 S HN 0.205 nan 8.310 nan 0.000 0.459 92 A N 1.183 124.016 122.820 0.022 0.000 1.929 92 A HA 0.225 4.544 4.320 -0.001 0.000 0.216 92 A C 2.295 179.899 177.584 0.033 0.000 1.176 92 A CA 1.521 53.573 52.037 0.024 0.000 0.628 92 A CB -0.894 18.117 19.000 0.019 0.000 0.816 92 A HN 0.501 nan 8.150 nan 0.000 0.444 93 A N -0.361 122.484 122.820 0.042 0.000 1.898 93 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 93 A C 2.159 179.776 177.584 0.055 0.000 1.181 93 A CA 1.352 53.430 52.037 0.069 0.000 0.620 93 A CB -0.520 18.557 19.000 0.129 0.000 0.819 93 A HN 0.453 nan 8.150 nan 0.000 0.442 94 L N -0.730 120.520 121.223 0.044 0.000 2.056 94 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 94 L C 2.657 179.543 176.870 0.026 0.000 1.078 94 L CA 1.799 56.658 54.840 0.031 0.000 0.749 94 L CB -0.299 41.776 42.059 0.027 0.000 0.901 94 L HN 0.465 nan 8.230 nan 0.000 0.433 95 K N -0.063 120.353 120.400 0.027 0.000 2.057 95 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 95 K C 1.640 178.253 176.600 0.022 0.000 1.049 95 K CA 1.770 58.071 56.287 0.023 0.000 0.931 95 K CB 0.006 32.520 32.500 0.024 0.000 0.714 95 K HN 0.278 nan 8.250 nan 0.000 0.440 96 D N 0.401 120.816 120.400 0.026 0.000 2.097 96 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 96 D C 1.968 178.280 176.300 0.020 0.000 0.989 96 D CA 1.121 55.135 54.000 0.024 0.000 0.827 96 D CB -0.038 40.780 40.800 0.030 0.000 0.966 96 D HN 0.230 nan 8.370 nan 0.000 0.456 97 M N 0.391 120.003 119.600 0.020 0.000 2.175 97 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 97 M C 1.865 178.171 176.300 0.010 0.000 1.063 97 M CA 0.946 56.254 55.300 0.013 0.000 1.119 97 M CB -1.234 31.372 32.600 0.011 0.000 1.377 97 M HN -0.012 nan 8.290 nan 0.000 0.415 98 N N 0.792 119.499 118.700 0.012 0.000 2.142 98 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 98 N C 1.184 176.701 175.510 0.011 0.000 1.023 98 N CA 1.347 54.403 53.050 0.011 0.000 0.852 98 N CB 0.049 38.543 38.487 0.013 0.000 0.998 98 N HN 0.166 nan 8.380 nan 0.000 0.424 99 D N -0.127 120.280 120.400 0.012 0.000 2.158 99 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 99 D C 1.728 178.034 176.300 0.010 0.000 0.995 99 D CA 0.947 54.954 54.000 0.012 0.000 0.846 99 D CB -0.227 40.581 40.800 0.013 0.000 0.941 99 D HN 0.344 nan 8.370 nan 0.000 0.456 100 M N 0.736 120.341 119.600 0.009 0.000 2.200 100 M HA 0.060 4.539 4.480 -0.001 0.000 0.265 100 M C 1.894 178.197 176.300 0.005 0.000 1.066 100 M CA 1.025 56.330 55.300 0.007 0.000 1.127 100 M CB -0.377 32.227 32.600 0.007 0.000 1.379 100 M HN -0.034 nan 8.290 nan 0.000 0.420 101 A N -0.861 121.962 122.820 0.005 0.000 1.908 101 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 101 A C 2.161 179.748 177.584 0.005 0.000 1.181 101 A CA 2.070 54.109 52.037 0.004 0.000 0.627 101 A CB -1.252 17.749 19.000 0.003 0.000 0.818 101 A HN 0.362 nan 8.150 nan 0.000 0.445 102 V N -0.685 119.233 119.914 0.006 0.000 2.427 102 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 102 V C 2.764 178.862 176.094 0.006 0.000 1.051 102 V CA 2.222 64.526 62.300 0.007 0.000 1.048 102 V CB -0.611 31.217 31.823 0.008 0.000 0.666 102 V HN 0.634 nan 8.190 nan 0.000 0.456 103 S N -0.601 115.102 115.700 0.006 0.000 2.383 103 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 103 S C 2.149 176.751 174.600 0.005 0.000 1.026 103 S CA 1.334 59.538 58.200 0.006 0.000 0.981 103 S CB -0.191 63.013 63.200 0.006 0.000 0.818 103 S HN 0.552 nan 8.310 nan 0.000 0.472 104 R N 0.346 120.848 120.500 0.004 0.000 2.148 104 R HA 0.135 4.475 4.340 -0.001 0.000 0.223 104 R C 2.468 178.770 176.300 0.003 0.000 1.088 104 R CA 1.000 57.102 56.100 0.003 0.000 0.985 104 R CB -0.307 29.994 30.300 0.002 0.000 0.880 104 R HN 0.440 nan 8.270 nan 0.000 0.451 105 A N 1.440 124.262 122.820 0.004 0.000 1.872 105 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 105 A C 1.664 179.251 177.584 0.004 0.000 1.187 105 A CA 1.167 53.207 52.037 0.004 0.000 0.614 105 A CB -0.320 18.683 19.000 0.005 0.000 0.826 105 A HN 0.207 nan 8.150 nan 0.000 0.442 106 N N 0.955 119.658 118.700 0.005 0.000 2.120 106 N HA -0.080 4.660 4.740 -0.001 0.000 0.188 106 N C 0.633 176.146 175.510 0.004 0.000 1.024 106 N CA 0.868 53.921 53.050 0.005 0.000 0.852 106 N CB -0.485 38.005 38.487 0.005 0.000 1.003 106 N HN 0.519 nan 8.380 nan 0.000 0.424 107 N N 1.214 119.916 118.700 0.004 0.000 2.431 107 N HA 0.021 4.761 4.740 -0.001 0.000 0.289 107 N C -0.186 175.326 175.510 0.003 0.000 1.277 107 N CA -0.275 52.777 53.050 0.003 0.000 0.972 107 N CB 0.100 38.589 38.487 0.003 0.000 1.143 107 N HN -0.013 nan 8.380 nan 0.000 0.578 108 N N 0.060 118.762 118.700 0.002 0.000 2.602 108 N HA 0.250 4.989 4.740 -0.001 0.000 0.238 108 N C -0.973 174.538 175.510 0.002 0.000 1.084 108 N CA -0.087 52.964 53.050 0.002 0.000 0.952 108 N CB -0.112 38.376 38.487 0.002 0.000 1.244 108 N HN 0.505 nan 8.380 nan 0.000 0.512 109 G N 0.658 109.459 108.800 0.001 0.000 2.487 109 G HA2 0.317 4.277 3.960 -0.001 0.000 0.314 109 G HA3 0.317 4.277 3.960 -0.001 0.000 0.314 109 G C -0.214 174.686 174.900 0.000 0.000 1.267 109 G CA -0.392 44.709 45.100 0.001 0.000 0.937 109 G HN 0.374 nan 8.290 nan 0.000 0.481 110 S N 1.324 117.023 115.700 -0.001 0.000 2.645 110 S HA 0.523 4.993 4.470 -0.001 0.000 0.266 110 S C -0.470 174.128 174.600 -0.003 0.000 1.258 110 S CA -0.651 57.548 58.200 -0.002 0.000 0.990 110 S CB 0.969 64.168 63.200 -0.002 0.000 0.967 110 S HN 0.548 nan 8.310 nan 0.000 0.556 111 D N 0.447 120.844 120.400 -0.004 0.000 2.527 111 D HA 0.341 4.980 4.640 -0.001 0.000 0.233 111 D C 0.895 177.190 176.300 -0.007 0.000 1.063 111 D CA -0.540 53.457 54.000 -0.006 0.000 0.880 111 D CB 1.626 42.422 40.800 -0.006 0.000 1.457 111 D HN 0.680 nan 8.370 nan 0.000 0.475 112 G N 0.551 109.346 108.800 -0.009 0.000 2.422 112 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 112 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 112 G C 0.970 175.864 174.900 -0.011 0.000 1.140 112 G CA 1.514 46.608 45.100 -0.010 0.000 0.775 112 G HN 0.786 nan 8.290 nan 0.000 0.545 113 Q N -1.914 117.879 119.800 -0.012 0.000 2.103 113 Q HA -0.243 4.097 4.340 -0.001 0.000 0.178 113 Q C 1.251 177.243 176.000 -0.014 0.000 0.636 113 Q CA 1.680 57.475 55.803 -0.012 0.000 1.501 113 Q CB -2.313 26.419 28.738 -0.010 0.000 1.759 113 Q HN 0.657 nan 8.270 nan 0.000 0.742 114 G N 1.515 110.307 108.800 -0.014 0.000 3.084 114 G HA2 0.294 4.254 3.960 -0.001 0.000 0.254 114 G HA3 0.294 4.254 3.960 -0.001 0.000 0.254 114 G C -0.639 174.250 174.900 -0.018 0.000 0.834 114 G CA 0.438 45.529 45.100 -0.015 0.000 1.999 114 G HN 0.595 nan 8.290 nan 0.000 0.611 115 D N -1.264 119.124 120.400 -0.019 0.000 10.820 115 D HA -0.149 4.491 4.640 -0.001 0.000 0.345 115 D C 0.361 176.645 176.300 -0.028 0.000 3.128 115 D CA 0.959 54.946 54.000 -0.023 0.000 2.682 115 D CB 0.125 40.912 40.800 -0.022 0.000 1.197 115 D HN 0.325 nan 8.370 nan 0.000 0.939 116 D N -0.134 120.247 120.400 -0.032 0.000 2.464 116 D HA 0.039 4.679 4.640 -0.001 0.000 0.272 116 D C 1.529 177.810 176.300 -0.032 0.000 1.224 116 D CA -0.209 53.772 54.000 -0.031 0.000 1.118 116 D CB -0.268 40.512 40.800 -0.034 0.000 1.710 116 D HN 0.230 nan 8.370 nan 0.000 0.479 117 L N 1.464 122.665 121.223 -0.038 0.000 2.141 117 L HA 0.202 4.542 4.340 -0.001 0.000 0.209 117 L C 2.046 178.900 176.870 -0.027 0.000 1.094 117 L CA 2.414 57.233 54.840 -0.036 0.000 0.763 117 L CB -0.781 41.253 42.059 -0.041 0.000 0.908 117 L HN 0.169 nan 8.230 nan 0.000 0.437 118 G N -1.677 107.108 108.800 -0.026 0.000 2.422 118 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 118 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 118 G C 1.597 176.487 174.900 -0.016 0.000 1.146 118 G CA 0.880 45.969 45.100 -0.019 0.000 0.769 118 G HN 0.470 nan 8.290 nan 0.000 0.547 119 S N 0.170 115.859 115.700 -0.018 0.000 2.387 119 S HA 0.038 4.508 4.470 -0.001 0.000 0.226 119 S C 2.209 176.801 174.600 -0.014 0.000 1.026 119 S CA 0.277 58.468 58.200 -0.015 0.000 0.972 119 S CB -0.118 63.072 63.200 -0.017 0.000 0.814 119 S HN 0.134 nan 8.310 nan 0.000 0.477 120 L N 1.285 122.498 121.223 -0.018 0.000 2.131 120 L HA 0.042 4.381 4.340 -0.001 0.000 0.210 120 L C 1.806 178.670 176.870 -0.011 0.000 1.092 120 L CA 1.523 56.353 54.840 -0.017 0.000 0.759 120 L CB -1.250 40.795 42.059 -0.023 0.000 0.903 120 L HN 0.355 nan 8.230 nan 0.000 0.435 121 L N -0.930 120.288 121.223 -0.009 0.000 2.599 121 L HA -0.001 4.339 4.340 -0.001 0.000 0.230 121 L C 1.312 178.181 176.870 -0.001 0.000 1.141 121 L CA -0.121 54.717 54.840 -0.004 0.000 0.877 121 L CB -0.279 41.778 42.059 -0.003 0.000 1.009 121 L HN 0.320 nan 8.230 nan 0.000 0.447 122 Q N 0.941 120.739 119.800 -0.003 0.000 2.398 122 Q HA -0.079 4.260 4.340 -0.001 0.000 0.329 122 Q C 1.303 177.304 176.000 0.002 0.000 1.079 122 Q CA 1.076 56.879 55.803 -0.001 0.000 1.041 122 Q CB 0.338 29.075 28.738 -0.002 0.000 1.084 122 Q HN 0.460 nan 8.270 nan 0.000 0.386 123 G N 2.959 111.761 108.800 0.004 0.000 2.220 123 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.269 123 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.269 123 G C 0.771 175.676 174.900 0.007 0.000 0.977 123 G CA 0.505 45.608 45.100 0.006 0.000 0.634 123 G HN 1.777 nan 8.290 nan 0.000 0.539 124 G N -0.820 107.984 108.800 0.007 0.000 2.155 124 G HA2 0.065 4.024 3.960 -0.001 0.000 0.257 124 G HA3 0.065 4.024 3.960 -0.001 0.000 0.257 124 G C 1.534 176.440 174.900 0.010 0.000 0.983 124 G CA 1.414 46.519 45.100 0.008 0.000 0.676 124 G HN 2.101 nan 8.290 nan 0.000 0.528 125 A N -0.801 122.025 122.820 0.009 0.000 1.898 125 A HA 0.335 4.655 4.320 -0.001 0.000 0.216 125 A C 2.307 179.899 177.584 0.012 0.000 1.181 125 A CA 2.032 54.076 52.037 0.012 0.000 0.620 125 A CB -0.211 18.796 19.000 0.013 0.000 0.819 125 A HN 1.052 nan 8.150 nan 0.000 0.442 126 L N -0.512 120.717 121.223 0.009 0.000 2.156 126 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 126 L C 2.655 179.531 176.870 0.011 0.000 1.095 126 L CA 1.685 56.530 54.840 0.008 0.000 0.770 126 L CB -0.654 41.406 42.059 0.003 0.000 0.914 126 L HN 0.357 nan 8.230 nan 0.000 0.439 127 A N -0.297 122.530 122.820 0.011 0.000 1.968 127 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 127 A C 1.563 179.156 177.584 0.016 0.000 1.169 127 A CA 1.305 53.351 52.037 0.014 0.000 0.638 127 A CB -0.654 18.354 19.000 0.014 0.000 0.812 127 A HN 0.603 nan 8.150 nan 0.000 0.446 128 D N -0.834 119.576 120.400 0.016 0.000 2.325 128 D HA 0.123 4.763 4.640 -0.001 0.000 0.225 128 D C 0.952 177.262 176.300 0.018 0.000 1.096 128 D CA 0.075 54.085 54.000 0.017 0.000 0.844 128 D CB -0.240 40.569 40.800 0.015 0.000 0.925 128 D HN 0.408 nan 8.370 nan 0.000 0.513 129 L N 0.340 121.574 121.223 0.018 0.000 2.640 129 L HA 0.093 4.433 4.340 -0.001 0.000 0.230 129 L C 1.931 178.813 176.870 0.020 0.000 1.123 129 L CA 0.552 55.404 54.840 0.020 0.000 0.900 129 L CB -0.041 42.031 42.059 0.021 0.000 1.146 129 L HN 0.132 nan 8.230 nan 0.000 0.484 130 T N -3.904 110.662 114.554 0.021 0.000 2.929 130 T HA -0.094 4.256 4.350 -0.001 0.000 0.271 130 T C 1.796 176.511 174.700 0.025 0.000 1.085 130 T CA 1.071 63.186 62.100 0.024 0.000 1.125 130 T CB -0.353 68.531 68.868 0.027 0.000 0.874 130 T HN 0.354 nan 8.240 nan 0.000 0.494 131 G N 1.075 109.888 108.800 0.022 0.000 2.623 131 G HA2 0.046 4.006 3.960 -0.001 0.000 0.214 131 G HA3 0.046 4.006 3.960 -0.001 0.000 0.214 131 G C 1.697 176.609 174.900 0.019 0.000 1.138 131 G CA 0.697 45.810 45.100 0.021 0.000 0.794 131 G HN 0.700 nan 8.290 nan 0.000 0.535 132 S N -0.744 114.968 115.700 0.019 0.000 2.520 132 S HA 0.371 4.840 4.470 -0.001 0.000 0.219 132 S C 0.526 175.137 174.600 0.018 0.000 1.028 132 S CA -0.361 57.850 58.200 0.018 0.000 0.921 132 S CB 0.228 63.439 63.200 0.019 0.000 0.844 132 S HN 0.101 nan 8.310 nan 0.000 0.495 133 I N 3.972 124.554 120.570 0.019 0.000 2.437 133 I HA 0.405 4.575 4.170 -0.001 0.000 0.279 133 I C -2.723 173.405 176.117 0.019 0.000 1.028 133 I CA -2.533 58.778 61.300 0.018 0.000 1.142 133 I CB 1.938 39.950 38.000 0.019 0.000 1.266 133 I HN -0.016 nan 8.210 nan 0.000 0.461 134 P HA 0.119 nan 4.420 nan 0.000 0.268 134 P C 0.872 178.184 177.300 0.020 0.000 1.205 134 P CA 0.632 63.742 63.100 0.016 0.000 0.771 134 P CB 1.185 32.888 31.700 0.004 0.000 0.858 135 G N 2.451 111.271 108.800 0.033 0.000 2.254 135 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.225 135 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.225 135 G C 0.936 175.877 174.900 0.069 0.000 1.003 135 G CA 0.131 45.260 45.100 0.049 0.000 0.622 135 G HN 0.426 nan 8.290 nan 0.000 0.507 136 I N 1.677 122.273 120.570 0.045 0.000 2.163 136 I HA -0.045 4.125 4.170 -0.001 0.000 0.240 136 I C 2.366 178.504 176.117 0.034 0.000 1.081 136 I CA 2.349 63.668 61.300 0.033 0.000 1.353 136 I CB -1.201 36.812 38.000 0.022 0.000 1.054 136 I HN 0.342 nan 8.210 nan 0.000 0.407 137 D N 1.048 121.474 120.400 0.043 0.000 2.116 137 D HA -0.251 4.389 4.640 -0.001 0.000 0.193 137 D C 1.948 178.284 176.300 0.060 0.000 0.998 137 D CA 1.731 55.760 54.000 0.048 0.000 0.836 137 D CB 0.158 40.991 40.800 0.055 0.000 0.951 137 D HN 0.267 nan 8.370 nan 0.000 0.449 138 E N -0.175 120.082 120.200 0.094 0.000 2.106 138 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 138 E C 2.032 178.669 176.600 0.061 0.000 0.984 138 E CA 1.100 57.591 56.400 0.151 0.000 0.806 138 E CB -0.369 29.473 29.700 0.236 0.000 0.750 138 E HN 0.398 nan 8.360 nan 0.000 0.458 139 A N 0.698 123.523 122.820 0.009 0.000 1.858 139 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 139 A C 2.179 179.655 177.584 -0.181 0.000 1.190 139 A CA 1.264 53.179 52.037 -0.203 0.000 0.617 139 A CB -0.745 18.221 19.000 -0.058 0.000 0.827 139 A HN 0.196 nan 8.150 nan 0.000 0.443 140 L N -0.719 120.462 121.223 -0.070 0.000 2.093 140 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 140 L C 2.884 179.733 176.870 -0.035 0.000 1.085 140 L CA 1.383 56.194 54.840 -0.049 0.000 0.755 140 L CB -0.476 41.572 42.059 -0.018 0.000 0.904 140 L HN 0.501 nan 8.230 nan 0.000 0.435 141 S N -0.077 115.621 115.700 -0.004 0.000 2.356 141 S HA -0.209 4.260 4.470 -0.001 0.000 0.223 141 S C 1.966 176.577 174.600 0.018 0.000 1.032 141 S CA 1.164 59.381 58.200 0.028 0.000 1.005 141 S CB -0.320 62.924 63.200 0.073 0.000 0.867 141 S HN 0.398 nan 8.310 nan 0.000 0.449 142 F N 1.078 120.918 119.950 -0.184 0.000 2.325 142 F HA 0.152 4.679 4.527 -0.000 0.000 0.299 142 F C 2.143 177.814 175.800 -0.214 0.000 1.090 142 F CA 1.099 58.955 58.000 -0.241 0.000 1.392 142 F CB -0.171 38.478 39.000 -0.586 0.000 1.053 142 F HN 0.224 nan 8.300 nan 0.000 0.521 143 M N -0.347 119.157 119.600 -0.159 0.000 2.175 143 M HA -0.185 4.295 4.480 -0.001 0.000 0.264 143 M C 2.158 178.387 176.300 -0.118 0.000 1.063 143 M CA 1.285 56.495 55.300 -0.150 0.000 1.119 143 M CB -0.270 32.264 32.600 -0.111 0.000 1.377 143 M HN -0.045 nan 8.290 nan 0.000 0.415 144 E N -0.206 119.953 120.200 -0.068 0.000 2.058 144 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 144 E C 2.127 178.774 176.600 0.079 0.000 0.997 144 E CA 1.616 58.031 56.400 0.024 0.000 0.801 144 E CB -0.715 29.024 29.700 0.064 0.000 0.746 144 E HN 0.437 nan 8.360 nan 0.000 0.450 145 V N 0.434 120.302 119.914 -0.075 0.000 2.358 145 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 145 V C 2.091 178.123 176.094 -0.103 0.000 1.047 145 V CA 1.541 63.783 62.300 -0.098 0.000 1.035 145 V CB -0.288 31.431 31.823 -0.174 0.000 0.658 145 V HN 0.147 nan 8.190 nan 0.000 0.452 146 M N 0.279 119.719 119.600 -0.265 0.000 2.159 146 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 146 M C 2.229 178.512 176.300 -0.029 0.000 1.063 146 M CA 2.375 57.592 55.300 -0.138 0.000 1.110 146 M CB -1.413 31.073 32.600 -0.191 0.000 1.374 146 M HN 0.516 nan 8.290 nan 0.000 0.411 147 K N -0.564 119.807 120.400 -0.047 0.000 2.032 147 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 147 K C 1.986 178.549 176.600 -0.063 0.000 1.048 147 K CA 1.391 57.641 56.287 -0.063 0.000 0.927 147 K CB -0.189 32.248 32.500 -0.106 0.000 0.712 147 K HN 0.400 nan 8.250 nan 0.000 0.441 148 H N 0.331 119.390 119.070 -0.019 0.000 2.387 148 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 148 H C 2.283 177.631 175.328 0.033 0.000 1.090 148 H CA 1.711 57.761 56.048 0.005 0.000 1.332 148 H CB -0.019 29.741 29.762 -0.003 0.000 1.386 148 H HN 0.257 nan 8.280 nan 0.000 0.516 149 I N 0.722 121.387 120.570 0.158 0.000 2.202 149 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 149 I C 2.721 178.938 176.117 0.166 0.000 1.091 149 I CA 1.088 62.488 61.300 0.167 0.000 1.368 149 I CB -0.213 37.887 38.000 0.167 0.000 1.058 149 I HN 0.091 nan 8.210 nan 0.000 0.410 150 K N 1.346 121.815 120.400 0.115 0.000 2.103 150 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 150 K C 2.354 178.979 176.600 0.042 0.000 1.048 150 K CA 1.589 57.923 56.287 0.079 0.000 0.930 150 K CB -0.083 32.448 32.500 0.051 0.000 0.716 150 K HN 0.165 nan 8.250 nan 0.000 0.444 151 R N 0.222 120.737 120.500 0.025 0.000 2.092 151 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 151 R C 2.071 178.389 176.300 0.031 0.000 1.119 151 R CA 1.400 57.502 56.100 0.004 0.000 0.970 151 R CB -0.025 30.251 30.300 -0.040 0.000 0.864 151 R HN 0.174 nan 8.270 nan 0.000 0.440 152 Q N 0.842 120.690 119.800 0.080 0.000 2.230 152 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 152 Q C 0.833 176.864 176.000 0.052 0.000 0.963 152 Q CA 1.158 57.025 55.803 0.107 0.000 0.866 152 Q CB 0.189 29.045 28.738 0.197 0.000 0.931 152 Q HN 0.572 nan 8.270 nan 0.000 0.452 153 E N 0.927 121.141 120.200 0.024 0.000 2.405 153 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 153 E C 0.414 176.956 176.600 -0.097 0.000 1.149 153 E CA -0.255 56.077 56.400 -0.113 0.000 0.933 153 E CB 0.012 29.667 29.700 -0.075 0.000 1.028 153 E HN 0.251 nan 8.360 nan 0.000 0.487 154 Q N -1.322 118.444 119.800 -0.056 0.000 2.390 154 Q HA -0.337 4.003 4.340 -0.001 0.000 0.453 154 Q C 1.268 177.240 176.000 -0.046 0.000 0.629 154 Q CA 1.758 57.533 55.803 -0.047 0.000 0.939 154 Q CB -1.178 27.525 28.738 -0.057 0.000 2.758 154 Q HN 0.532 nan 8.270 nan 0.000 0.985 155 G N -0.996 107.773 108.800 -0.052 0.000 2.687 155 G HA2 0.083 4.043 3.960 -0.001 0.000 0.201 155 G HA3 0.083 4.043 3.960 -0.001 0.000 0.201 155 G C 0.318 175.183 174.900 -0.057 0.000 1.211 155 G CA 0.240 45.313 45.100 -0.046 0.000 0.637 155 G HN 0.365 nan 8.290 nan 0.000 0.900 156 E N 0.326 120.488 120.200 -0.064 0.000 3.136 156 E HA 0.269 4.618 4.350 -0.001 0.000 0.271 156 E C 1.239 177.782 176.600 -0.094 0.000 1.454 156 E CA -0.018 56.341 56.400 -0.069 0.000 1.194 156 E CB 0.317 29.979 29.700 -0.063 0.000 1.175 156 E HN 0.058 nan 8.360 nan 0.000 0.726 157 G N 0.781 109.524 108.800 -0.094 0.000 3.324 157 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.232 157 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.232 157 G C 0.183 174.980 174.900 -0.171 0.000 1.213 157 G CA 0.203 45.233 45.100 -0.116 0.000 1.637 157 G HN 0.399 nan 8.290 nan 0.000 0.572 158 E N -0.219 119.854 120.200 -0.212 0.000 2.499 158 E HA 0.025 4.375 4.350 -0.001 0.000 0.199 158 E C 0.724 176.999 176.600 -0.542 0.000 1.016 158 E CA -0.211 55.989 56.400 -0.335 0.000 0.933 158 E CB 0.618 30.166 29.700 -0.253 0.000 1.050 158 E HN 0.252 nan 8.360 nan 0.000 0.462 159 T N 0.100 114.421 114.554 -0.388 0.000 2.851 159 T HA 0.179 4.529 4.350 -0.001 0.000 0.298 159 T C -0.176 174.275 174.700 -0.414 0.000 0.977 159 T CA -0.480 61.405 62.100 -0.358 0.000 1.126 159 T CB 0.047 68.818 68.868 -0.162 0.000 0.916 159 T HN -0.119 nan 8.240 nan 0.000 0.529 160 F N 3.593 123.468 119.950 -0.125 0.000 2.399 160 F HA 0.295 4.822 4.527 -0.001 0.000 0.342 160 F C 1.705 177.339 175.800 -0.277 0.000 1.106 160 F CA -0.652 57.226 58.000 -0.203 0.000 1.196 160 F CB 0.703 39.590 39.000 -0.189 0.000 1.163 160 F HN 0.637 nan 8.300 nan 0.000 0.547 161 D N 0.686 120.960 120.400 -0.210 0.000 2.194 161 D HA -0.020 4.620 4.640 -0.001 0.000 0.204 161 D C 0.224 176.289 176.300 -0.391 0.000 0.964 161 D CA 1.308 55.115 54.000 -0.323 0.000 0.846 161 D CB 0.288 40.843 40.800 -0.408 0.000 0.962 161 D HN 0.419 nan 8.370 nan 0.000 0.490 162 T N 0.537 114.830 114.554 -0.435 0.000 2.971 162 T HA 0.370 4.719 4.350 -0.001 0.000 0.304 162 T C -0.524 174.027 174.700 -0.247 0.000 1.038 162 T CA -0.586 61.312 62.100 -0.337 0.000 1.007 162 T CB 3.064 71.847 68.868 -0.142 0.000 1.055 162 T HN -0.327 nan 8.240 nan 0.000 0.451 163 V N 3.916 123.650 119.914 -0.299 0.000 2.417 163 V HA 0.524 4.644 4.120 -0.001 0.000 0.291 163 V C -0.468 175.371 176.094 -0.425 0.000 1.024 163 V CA -0.819 61.238 62.300 -0.404 0.000 0.861 163 V CB 1.337 32.870 31.823 -0.482 0.000 0.985 163 V HN 0.759 nan 8.190 nan 0.000 0.436 164 I N 5.267 125.587 120.570 -0.417 0.000 2.312 164 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 164 I C -0.474 175.382 176.117 -0.435 0.000 1.008 164 I CA 0.183 61.291 61.300 -0.321 0.000 1.226 164 I CB 0.637 38.533 38.000 -0.174 0.000 1.371 164 I HN 0.374 nan 8.210 nan 0.000 0.468 165 F N 4.214 123.989 119.950 -0.292 0.000 2.375 165 F HA 0.194 4.721 4.527 0.000 0.000 0.362 165 F C 0.737 176.466 175.800 -0.118 0.000 1.129 165 F CA -0.737 57.123 58.000 -0.234 0.000 1.154 165 F CB 0.311 39.038 39.000 -0.454 0.000 1.205 165 F HN 0.438 nan 8.300 nan 0.000 0.513 166 D N 3.384 123.827 120.400 0.071 0.000 2.359 166 D HA 0.061 4.700 4.640 -0.001 0.000 0.250 166 D C 0.319 176.706 176.300 0.144 0.000 1.264 166 D CA -0.212 53.830 54.000 0.070 0.000 0.911 166 D CB 0.465 41.285 40.800 0.034 0.000 1.056 166 D HN 0.515 nan 8.370 nan 0.000 0.499 167 T N 1.208 115.865 114.554 0.171 0.000 2.898 167 T HA 0.467 4.817 4.350 -0.001 0.000 0.301 167 T C 0.673 175.468 174.700 0.159 0.000 1.049 167 T CA -0.818 61.419 62.100 0.228 0.000 1.095 167 T CB 1.299 70.334 68.868 0.278 0.000 0.976 167 T HN 0.444 nan 8.240 nan 0.000 0.539 168 A N 4.064 126.977 122.820 0.156 0.000 2.520 168 A HA 0.386 4.706 4.320 -0.001 0.000 0.235 168 A C -0.356 177.277 177.584 0.082 0.000 1.065 168 A CA -1.234 50.865 52.037 0.103 0.000 0.764 168 A CB -0.390 18.669 19.000 0.099 0.000 1.002 168 A HN 0.813 nan 8.150 nan 0.000 0.502 169 P HA -0.045 nan 4.420 nan 0.000 0.220 169 P C 0.622 177.938 177.300 0.026 0.000 1.148 169 P CA 1.722 64.847 63.100 0.042 0.000 0.803 169 P CB -0.298 31.422 31.700 0.032 0.000 0.782 170 T N -4.152 110.418 114.554 0.025 0.000 2.932 170 T HA 0.652 5.002 4.350 -0.001 0.000 0.289 170 T C 0.325 175.024 174.700 -0.000 0.000 1.039 170 T CA -0.107 61.997 62.100 0.007 0.000 1.024 170 T CB 1.915 70.796 68.868 0.021 0.000 1.090 170 T HN 0.338 nan 8.240 nan 0.000 0.496 171 G N 0.930 109.704 108.800 -0.043 0.000 2.756 171 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.678 171 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.678 171 G C -0.951 173.856 174.900 -0.155 0.000 1.349 171 G CA -0.662 44.428 45.100 -0.016 0.000 0.847 171 G HN 1.167 nan 8.290 nan 0.000 0.548 172 H N 0.481 119.598 119.070 0.078 0.000 2.410 172 H HA 0.482 5.038 4.556 0.000 0.000 0.232 172 H C 1.743 177.117 175.328 0.076 0.000 1.535 172 H CA 0.409 56.507 56.048 0.082 0.000 1.310 172 H CB 0.651 30.463 29.762 0.084 0.000 1.518 172 H HN 0.570 nan 8.280 nan 0.000 0.545 173 T N 1.019 115.663 114.554 0.150 0.000 2.714 173 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 173 T C 1.491 176.255 174.700 0.106 0.000 1.036 173 T CA 1.439 63.640 62.100 0.170 0.000 1.148 173 T CB -0.021 68.969 68.868 0.204 0.000 0.856 173 T HN 0.467 nan 8.240 nan 0.000 0.462 174 L N 0.334 121.473 121.223 -0.140 0.000 2.700 174 L HA 0.308 4.648 4.340 -0.001 0.000 0.234 174 L C 2.257 178.391 176.870 -1.227 0.000 1.156 174 L CA -0.133 54.262 54.840 -0.741 0.000 0.946 174 L CB -0.200 41.433 42.059 -0.710 0.000 1.216 174 L HN 0.092 nan 8.230 nan 0.000 0.493 175 R N 1.400 121.556 120.500 -0.574 0.000 2.170 175 R HA -0.229 4.110 4.340 -0.001 0.000 0.242 175 R C 2.238 178.253 176.300 -0.474 0.000 1.145 175 R CA 1.987 57.805 56.100 -0.470 0.000 0.984 175 R CB -0.327 29.951 30.300 -0.036 0.000 0.869 175 R HN 0.492 nan 8.270 nan 0.000 0.455 176 F N -0.710 119.044 119.950 -0.326 0.000 2.250 176 F HA -0.145 4.381 4.527 -0.000 0.000 0.301 176 F C 1.468 177.096 175.800 -0.287 0.000 1.077 176 F CA 0.399 58.252 58.000 -0.245 0.000 1.348 176 F CB -0.484 38.406 39.000 -0.184 0.000 1.040 176 F HN -0.048 nan 8.300 nan 0.000 0.509 177 L N 0.793 121.417 121.223 -0.998 0.000 2.261 177 L HA -0.161 4.178 4.340 -0.001 0.000 0.216 177 L C 2.326 179.013 176.870 -0.306 0.000 1.114 177 L CA 1.474 55.917 54.840 -0.661 0.000 0.777 177 L CB -1.667 39.902 42.059 -0.817 0.000 0.910 177 L HN 0.441 nan 8.230 nan 0.000 0.440 178 Q N -1.449 118.189 119.800 -0.270 0.000 2.432 178 Q HA -0.027 4.312 4.340 -0.001 0.000 0.205 178 Q C 2.261 178.232 176.000 -0.048 0.000 0.945 178 Q CA 0.009 55.766 55.803 -0.076 0.000 0.924 178 Q CB 0.264 29.003 28.738 0.002 0.000 1.016 178 Q HN 0.466 nan 8.270 nan 0.000 0.503 179 L N 0.931 122.124 121.223 -0.050 0.000 2.012 179 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 179 L C -0.722 176.141 176.870 -0.011 0.000 1.073 179 L CA 1.564 56.398 54.840 -0.011 0.000 0.748 179 L CB -1.217 40.855 42.059 0.022 0.000 0.891 179 L HN 0.169 nan 8.230 nan 0.000 0.431 180 P HA -0.172 nan 4.420 nan 0.000 0.218 180 P C 1.145 178.437 177.300 -0.014 0.000 1.148 180 P CA 1.416 64.506 63.100 -0.016 0.000 0.822 180 P CB -0.153 31.536 31.700 -0.019 0.000 0.784 181 N N -0.849 117.843 118.700 -0.012 0.000 2.135 181 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 181 N C 1.740 177.247 175.510 -0.005 0.000 1.027 181 N CA 2.112 55.158 53.050 -0.007 0.000 0.849 181 N CB -0.312 38.173 38.487 -0.004 0.000 1.002 181 N HN 0.123 nan 8.380 nan 0.000 0.425 182 T N -0.495 114.057 114.554 -0.004 0.000 2.915 182 T HA -0.011 4.339 4.350 -0.001 0.000 0.269 182 T C 2.180 176.881 174.700 0.001 0.000 1.071 182 T CA 0.656 62.757 62.100 0.001 0.000 1.132 182 T CB -0.314 68.555 68.868 0.002 0.000 0.878 182 T HN 0.155 nan 8.240 nan 0.000 0.479 183 L N 1.661 122.881 121.223 -0.005 0.000 2.209 183 L HA 0.050 4.390 4.340 -0.001 0.000 0.207 183 L C 3.227 180.086 176.870 -0.018 0.000 1.094 183 L CA 1.120 55.954 54.840 -0.011 0.000 0.790 183 L CB -0.553 41.496 42.059 -0.017 0.000 0.932 183 L HN 0.475 nan 8.230 nan 0.000 0.447 184 S N -0.293 115.397 115.700 -0.017 0.000 2.382 184 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 184 S C 1.968 176.564 174.600 -0.007 0.000 1.027 184 S CA 0.606 58.795 58.200 -0.018 0.000 0.991 184 S CB -0.130 63.061 63.200 -0.014 0.000 0.823 184 S HN 0.260 nan 8.310 nan 0.000 0.469 185 K N 1.551 121.952 120.400 0.002 0.000 1.967 185 K HA 0.122 4.441 4.320 -0.001 0.000 0.212 185 K C 2.185 178.801 176.600 0.028 0.000 1.044 185 K CA 1.008 57.303 56.287 0.014 0.000 0.942 185 K CB -1.456 31.052 32.500 0.013 0.000 0.726 185 K HN 0.379 nan 8.250 nan 0.000 0.440 186 L N 1.185 122.425 121.223 0.028 0.000 2.054 186 L HA -0.223 4.117 4.340 -0.001 0.000 0.220 186 L C 1.974 178.892 176.870 0.081 0.000 1.081 186 L CA 1.545 56.415 54.840 0.050 0.000 0.780 186 L CB -0.395 41.687 42.059 0.038 0.000 0.893 186 L HN 0.064 nan 8.230 nan 0.000 0.438 187 L N -0.971 120.265 121.223 0.023 0.000 2.599 187 L HA -0.028 4.311 4.340 -0.001 0.000 0.230 187 L C 2.119 178.987 176.870 -0.003 0.000 1.141 187 L CA 0.952 55.762 54.840 -0.050 0.000 0.877 187 L CB -0.682 41.278 42.059 -0.165 0.000 1.009 187 L HN 0.303 nan 8.230 nan 0.000 0.447 188 E N -0.947 119.287 120.200 0.057 0.000 2.371 188 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 188 E C 1.807 178.494 176.600 0.145 0.000 1.012 188 E CA 0.510 56.956 56.400 0.077 0.000 0.860 188 E CB 0.296 30.023 29.700 0.044 0.000 0.811 188 E HN 0.175 nan 8.360 nan 0.000 0.502 189 K N -0.459 120.056 120.400 0.192 0.000 1.986 189 K HA 0.120 4.439 4.320 -0.001 0.000 0.215 189 K C 0.509 177.215 176.600 0.176 0.000 1.033 189 K CA 1.513 57.897 56.287 0.161 0.000 0.962 189 K CB -0.196 32.375 32.500 0.117 0.000 0.755 189 K HN 0.148 nan 8.250 nan 0.000 0.444 212 I N 1.512 122.100 120.570 0.029 0.000 2.202 212 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 212 I C 2.239 178.362 176.117 0.010 0.000 1.091 212 I CA 1.748 63.064 61.300 0.027 0.000 1.368 212 I CB -0.329 37.699 38.000 0.047 0.000 1.058 212 I HN 0.225 nan 8.210 nan 0.000 0.410 213 S N 0.895 116.600 115.700 0.007 0.000 2.399 213 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 213 S C 2.156 176.708 174.600 -0.081 0.000 1.022 213 S CA 1.060 59.215 58.200 -0.074 0.000 0.983 213 S CB -1.229 61.866 63.200 -0.175 0.000 0.803 213 S HN 0.485 nan 8.310 nan 0.000 0.480 214 G N 2.262 111.034 108.800 -0.047 0.000 2.418 214 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 214 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 214 G C 1.607 176.486 174.900 -0.035 0.000 1.158 214 G CA 0.675 45.751 45.100 -0.041 0.000 0.771 214 G HN 0.422 nan 8.290 nan 0.000 0.545 215 K N -0.070 120.315 120.400 -0.024 0.000 2.103 215 K HA 0.116 4.435 4.320 -0.001 0.000 0.204 215 K C 2.403 178.988 176.600 -0.026 0.000 1.052 215 K CA 0.203 56.477 56.287 -0.021 0.000 0.945 215 K CB -0.532 31.962 32.500 -0.011 0.000 0.722 215 K HN 0.192 nan 8.250 nan 0.000 0.443 216 L N 2.176 123.380 121.223 -0.030 0.000 2.083 216 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 216 L C 1.896 178.739 176.870 -0.045 0.000 1.083 216 L CA 1.524 56.343 54.840 -0.035 0.000 0.752 216 L CB -1.285 40.750 42.059 -0.040 0.000 0.899 216 L HN 0.222 nan 8.230 nan 0.000 0.433 217 N N -0.178 118.487 118.700 -0.058 0.000 2.142 217 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 217 N C 1.721 177.205 175.510 -0.044 0.000 1.023 217 N CA 0.980 53.995 53.050 -0.059 0.000 0.852 217 N CB 0.088 38.533 38.487 -0.071 0.000 0.998 217 N HN 0.470 nan 8.380 nan 0.000 0.424 218 E N 0.499 120.675 120.200 -0.039 0.000 2.077 218 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 218 E C 1.884 178.463 176.600 -0.035 0.000 0.989 218 E CA 0.641 57.020 56.400 -0.034 0.000 0.800 218 E CB -0.063 29.619 29.700 -0.030 0.000 0.746 218 E HN 0.118 nan 8.360 nan 0.000 0.452 219 L N 1.622 122.825 121.223 -0.034 0.000 2.027 219 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 219 L C 2.267 179.119 176.870 -0.031 0.000 1.074 219 L CA 1.837 56.657 54.840 -0.033 0.000 0.745 219 L CB -0.324 41.719 42.059 -0.026 0.000 0.898 219 L HN -0.092 nan 8.230 nan 0.000 0.433 220 K N -0.631 119.751 120.400 -0.029 0.000 2.032 220 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 220 K C 1.975 178.558 176.600 -0.029 0.000 1.048 220 K CA 1.598 57.868 56.287 -0.027 0.000 0.927 220 K CB -0.304 32.176 32.500 -0.032 0.000 0.712 220 K HN 0.409 nan 8.250 nan 0.000 0.441 221 A N 1.404 124.204 122.820 -0.033 0.000 1.933 221 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 221 A C 1.818 179.380 177.584 -0.038 0.000 1.175 221 A CA 1.712 53.729 52.037 -0.033 0.000 0.628 221 A CB -0.654 18.327 19.000 -0.032 0.000 0.814 221 A HN 0.412 nan 8.150 nan 0.000 0.444 222 N N 0.193 118.867 118.700 -0.043 0.000 2.120 222 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 222 N C 1.670 177.139 175.510 -0.069 0.000 1.024 222 N CA 1.712 54.727 53.050 -0.057 0.000 0.852 222 N CB -0.501 37.949 38.487 -0.062 0.000 1.003 222 N HN 0.283 nan 8.380 nan 0.000 0.424 223 V N 1.333 121.218 119.914 -0.048 0.000 2.548 223 V HA -0.112 4.008 4.120 -0.001 0.000 0.249 223 V C 2.032 178.103 176.094 -0.038 0.000 1.055 223 V CA 1.235 63.522 62.300 -0.021 0.000 1.065 223 V CB -0.423 31.426 31.823 0.044 0.000 0.681 223 V HN 0.270 nan 8.190 nan 0.000 0.462 224 E N 0.071 120.249 120.200 -0.037 0.000 2.153 224 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 224 E C 2.284 178.857 176.600 -0.045 0.000 0.988 224 E CA 1.738 58.117 56.400 -0.035 0.000 0.811 224 E CB -0.174 29.511 29.700 -0.026 0.000 0.746 224 E HN 0.590 nan 8.360 nan 0.000 0.466 225 T N 1.451 115.971 114.554 -0.057 0.000 2.746 225 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 225 T C 1.857 176.488 174.700 -0.115 0.000 1.039 225 T CA 0.812 62.874 62.100 -0.063 0.000 1.142 225 T CB -0.056 68.778 68.868 -0.057 0.000 0.866 225 T HN 0.115 nan 8.240 nan 0.000 0.444 226 I N 1.331 121.784 120.570 -0.194 0.000 2.208 226 I HA -0.141 4.029 4.170 -0.001 0.000 0.245 226 I C 2.581 178.494 176.117 -0.340 0.000 1.097 226 I CA 1.440 62.488 61.300 -0.420 0.000 1.363 226 I CB -1.023 36.684 38.000 -0.489 0.000 1.051 226 I HN 0.239 nan 8.210 nan 0.000 0.413 227 R N 0.690 121.102 120.500 -0.146 0.000 2.105 227 R HA -0.195 4.144 4.340 -0.001 0.000 0.239 227 R C 2.301 178.617 176.300 0.027 0.000 1.135 227 R CA 1.308 57.387 56.100 -0.034 0.000 0.967 227 R CB -0.296 29.988 30.300 -0.026 0.000 0.861 227 R HN 0.546 nan 8.270 nan 0.000 0.442 228 Q N 0.022 119.829 119.800 0.011 0.000 2.152 228 Q HA -0.231 4.109 4.340 -0.001 0.000 0.206 228 Q C 2.004 178.070 176.000 0.110 0.000 0.985 228 Q CA 1.556 57.389 55.803 0.049 0.000 0.863 228 Q CB 0.018 28.777 28.738 0.036 0.000 0.904 228 Q HN 0.492 nan 8.270 nan 0.000 0.422 229 Q N -1.272 118.612 119.800 0.139 0.000 2.259 229 Q HA 0.009 4.348 4.340 -0.001 0.000 0.201 229 Q C 1.566 177.847 176.000 0.468 0.000 0.938 229 Q CA 0.299 56.287 55.803 0.308 0.000 0.872 229 Q CB 0.319 29.293 28.738 0.393 0.000 0.971 229 Q HN 0.293 nan 8.270 nan 0.000 0.494 230 F N 0.799 120.786 119.950 0.061 0.000 2.502 230 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 230 F C 2.381 178.216 175.800 0.058 0.000 1.111 230 F CA 1.283 59.317 58.000 0.056 0.000 1.445 230 F CB -0.463 38.492 39.000 -0.074 0.000 1.081 230 F HN 0.095 nan 8.300 nan 0.000 0.558 231 T N -4.028 110.658 114.554 0.220 0.000 3.069 231 T HA 0.043 4.393 4.350 -0.001 0.000 0.252 231 T C 0.442 175.212 174.700 0.117 0.000 1.053 231 T CA -0.200 61.977 62.100 0.128 0.000 0.964 231 T CB -0.187 68.729 68.868 0.079 0.000 1.005 231 T HN -0.086 nan 8.240 nan 0.000 0.532 232 D N 3.336 123.825 120.400 0.149 0.000 2.365 232 D HA 0.214 4.853 4.640 -0.001 0.000 0.237 232 D C -1.365 174.993 176.300 0.096 0.000 1.190 232 D CA -2.413 51.654 54.000 0.113 0.000 0.867 232 D CB 1.963 42.838 40.800 0.125 0.000 1.050 232 D HN 0.074 nan 8.370 nan 0.000 0.491 233 P HA -0.091 nan 4.420 nan 0.000 0.225 233 P C 0.490 177.791 177.300 0.000 0.000 1.148 233 P CA 0.618 63.762 63.100 0.074 0.000 0.779 233 P CB 0.636 32.375 31.700 0.065 0.000 0.780 234 D N -0.593 119.763 120.400 -0.074 0.000 2.234 234 D HA 0.018 4.657 4.640 -0.001 0.000 0.205 234 D C 2.024 178.019 176.300 -0.508 0.000 0.962 234 D CA 0.846 54.706 54.000 -0.234 0.000 0.855 234 D CB -0.123 40.621 40.800 -0.093 0.000 0.951 234 D HN 0.265 nan 8.370 nan 0.000 0.500 235 L N -0.623 120.472 121.223 -0.213 0.000 2.425 235 L HA 0.139 4.478 4.340 -0.001 0.000 0.215 235 L C 0.283 177.224 176.870 0.119 0.000 1.065 235 L CA 0.673 55.474 54.840 -0.066 0.000 0.842 235 L CB 0.406 42.573 42.059 0.181 0.000 1.033 235 L HN -0.187 nan 8.230 nan 0.000 0.474 236 T N -0.834 113.852 114.554 0.220 0.000 2.916 236 T HA 0.489 4.838 4.350 -0.001 0.000 0.298 236 T C -0.559 174.353 174.700 0.352 0.000 1.031 236 T CA -0.314 62.016 62.100 0.383 0.000 0.993 236 T CB 2.853 71.941 68.868 0.367 0.000 1.045 236 T HN -0.116 nan 8.240 nan 0.000 0.454 237 T N 1.681 116.472 114.554 0.396 0.000 2.868 237 T HA 0.699 5.048 4.350 -0.001 0.000 0.306 237 T C -2.020 172.882 174.700 0.337 0.000 1.224 237 T CA -0.607 61.683 62.100 0.316 0.000 1.012 237 T CB 1.173 70.198 68.868 0.261 0.000 1.221 237 T HN 0.488 nan 8.240 nan 0.000 0.499 238 F N 3.258 123.296 119.950 0.146 0.000 2.449 238 F HA 0.687 5.214 4.527 0.000 0.000 0.342 238 F C -0.690 175.174 175.800 0.107 0.000 1.127 238 F CA -0.645 57.447 58.000 0.153 0.000 0.975 238 F CB 1.302 40.344 39.000 0.071 0.000 1.146 238 F HN 0.298 nan 8.300 nan 0.000 0.444 239 V N 5.682 125.664 119.914 0.113 0.000 2.364 239 V HA 0.182 4.302 4.120 -0.001 0.000 0.272 239 V C -0.139 176.113 176.094 0.263 0.000 1.036 239 V CA -0.791 61.605 62.300 0.160 0.000 0.880 239 V CB 0.652 32.498 31.823 0.037 0.000 0.991 239 V HN 0.844 nan 8.190 nan 0.000 0.460 240 C N 5.236 124.738 119.300 0.337 0.000 2.539 240 C HA 0.629 5.089 4.460 -0.001 0.000 0.392 240 C C 0.420 175.502 174.990 0.154 0.000 1.269 240 C CA -0.592 58.595 59.018 0.283 0.000 2.250 240 C CB 0.595 28.427 27.740 0.154 0.000 2.584 240 C HN 0.658 nan 8.230 nan 0.000 0.589 241 V N 2.659 122.652 119.914 0.132 0.000 2.531 241 V HA 0.681 4.801 4.120 -0.001 0.000 0.301 241 V C 0.162 176.293 176.094 0.061 0.000 1.034 241 V CA -0.302 62.051 62.300 0.089 0.000 0.865 241 V CB 1.112 32.987 31.823 0.086 0.000 0.995 241 V HN 1.221 nan 8.190 nan 0.000 0.424 242 C N 4.358 123.685 119.300 0.046 0.000 3.336 242 C HA 0.923 5.382 4.460 -0.001 0.000 0.352 242 C C -1.049 173.960 174.990 0.032 0.000 1.567 242 C CA -0.738 58.295 59.018 0.025 0.000 1.328 242 C CB 1.274 29.010 27.740 -0.006 0.000 1.922 242 C HN 0.691 nan 8.230 nan 0.000 0.439 243 I N 0.629 121.210 120.570 0.018 0.000 2.892 243 I HA 0.535 4.704 4.170 -0.001 0.000 0.306 243 I C 0.359 176.481 176.117 0.009 0.000 1.078 243 I CA -0.004 61.309 61.300 0.022 0.000 1.032 243 I CB 2.262 40.272 38.000 0.017 0.000 1.229 243 I HN 0.813 nan 8.210 nan 0.000 0.435 244 S N 4.314 120.030 115.700 0.027 0.000 4.087 244 S HA 0.393 4.863 4.470 -0.001 0.000 0.213 244 S C -0.590 174.012 174.600 0.003 0.000 1.415 244 S CA -0.104 58.123 58.200 0.046 0.000 0.893 244 S CB -0.838 62.407 63.200 0.076 0.000 1.529 244 S HN 0.529 nan 8.310 nan 0.000 0.457 245 E N 0.826 120.931 120.200 -0.158 0.000 2.390 245 E HA 0.207 4.556 4.350 -0.001 0.000 0.277 245 E C -0.176 176.090 176.600 -0.557 0.000 0.939 245 E CA -0.739 55.432 56.400 -0.382 0.000 0.769 245 E CB 0.883 30.496 29.700 -0.145 0.000 1.251 245 E HN 0.371 nan 8.360 nan 0.000 0.450 246 F N 1.639 120.993 119.950 -0.993 0.000 2.063 246 F HA -0.285 4.241 4.527 -0.001 0.000 0.298 246 F C 1.542 177.263 175.800 -0.133 0.000 1.109 246 F CA 1.716 59.374 58.000 -0.570 0.000 1.212 246 F CB 0.136 38.939 39.000 -0.328 0.000 0.973 246 F HN 0.430 nan 8.300 nan 0.000 0.480 247 L N -0.379 120.926 121.223 0.137 0.000 2.093 247 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 247 L C 2.754 179.637 176.870 0.022 0.000 1.085 247 L CA 1.898 56.810 54.840 0.120 0.000 0.755 247 L CB -1.524 40.603 42.059 0.114 0.000 0.904 247 L HN 0.283 nan 8.230 nan 0.000 0.435 248 S N -1.085 114.598 115.700 -0.028 0.000 2.387 248 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 248 S C 2.095 176.659 174.600 -0.060 0.000 1.026 248 S CA 0.785 58.965 58.200 -0.034 0.000 0.972 248 S CB -0.152 63.028 63.200 -0.033 0.000 0.814 248 S HN 0.362 nan 8.310 nan 0.000 0.477 249 L N -0.244 120.917 121.223 -0.103 0.000 1.989 249 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 249 L C 2.070 178.826 176.870 -0.189 0.000 1.071 249 L CA 1.845 56.605 54.840 -0.134 0.000 0.749 249 L CB -0.406 41.561 42.059 -0.153 0.000 0.890 249 L HN 0.434 nan 8.230 nan 0.000 0.431 250 Y N -0.519 119.617 120.300 -0.273 0.000 2.293 250 Y HA -0.265 4.284 4.550 -0.001 0.000 0.291 250 Y C 2.548 178.382 175.900 -0.110 0.000 1.137 250 Y CA 1.288 59.260 58.100 -0.214 0.000 1.202 250 Y CB -0.027 38.260 38.460 -0.288 0.000 0.990 250 Y HN 0.295 nan 8.280 nan 0.000 0.537 251 E N -0.049 120.171 120.200 0.032 0.000 2.110 251 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 251 E C 1.889 178.464 176.600 -0.041 0.000 0.988 251 E CA 2.058 58.462 56.400 0.007 0.000 0.804 251 E CB -0.390 29.317 29.700 0.011 0.000 0.745 251 E HN 0.282 nan 8.360 nan 0.000 0.458 252 T N 0.228 114.736 114.554 -0.077 0.000 2.770 252 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 252 T C 1.614 176.217 174.700 -0.162 0.000 1.039 252 T CA 1.340 63.367 62.100 -0.123 0.000 1.142 252 T CB -0.397 68.379 68.868 -0.154 0.000 0.868 252 T HN 0.282 nan 8.240 nan 0.000 0.435 253 E N 1.810 121.918 120.200 -0.154 0.000 2.070 253 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 253 E C 2.283 178.822 176.600 -0.101 0.000 1.004 253 E CA 1.375 57.703 56.400 -0.121 0.000 0.805 253 E CB -0.245 29.319 29.700 -0.226 0.000 0.744 253 E HN 0.264 nan 8.360 nan 0.000 0.451 254 R N 0.075 120.528 120.500 -0.078 0.000 2.083 254 R HA -0.122 4.218 4.340 -0.001 0.000 0.237 254 R C 2.535 178.779 176.300 -0.094 0.000 1.137 254 R CA 1.518 57.585 56.100 -0.054 0.000 0.951 254 R CB -0.631 29.667 30.300 -0.004 0.000 0.851 254 R HN 0.384 nan 8.270 nan 0.000 0.434 255 L N 0.875 122.031 121.223 -0.112 0.000 1.989 255 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 255 L C 2.389 179.109 176.870 -0.251 0.000 1.071 255 L CA 1.425 56.158 54.840 -0.179 0.000 0.749 255 L CB -0.393 41.569 42.059 -0.162 0.000 0.890 255 L HN 0.257 nan 8.230 nan 0.000 0.431 256 I N -0.229 120.224 120.570 -0.196 0.000 2.151 256 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 256 I C 2.642 178.667 176.117 -0.153 0.000 1.080 256 I CA 1.493 62.703 61.300 -0.151 0.000 1.339 256 I CB -1.264 36.681 38.000 -0.093 0.000 1.039 256 I HN 0.467 nan 8.210 nan 0.000 0.409 257 Q N 0.335 120.051 119.800 -0.140 0.000 2.124 257 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 257 Q C 2.087 177.936 176.000 -0.251 0.000 0.977 257 Q CA 1.240 56.956 55.803 -0.145 0.000 0.850 257 Q CB -0.319 28.356 28.738 -0.105 0.000 0.901 257 Q HN 0.598 nan 8.270 nan 0.000 0.429 258 E N 0.519 120.527 120.200 -0.320 0.000 2.051 258 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 258 E C 2.097 178.158 176.600 -0.899 0.000 0.991 258 E CA 0.700 56.768 56.400 -0.554 0.000 0.799 258 E CB 0.025 29.485 29.700 -0.399 0.000 0.748 258 E HN 0.284 nan 8.360 nan 0.000 0.449 259 L N 0.515 121.380 121.223 -0.597 0.000 2.093 259 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 259 L C 2.544 179.236 176.870 -0.297 0.000 1.085 259 L CA 0.679 55.239 54.840 -0.466 0.000 0.755 259 L CB -0.317 41.500 42.059 -0.404 0.000 0.904 259 L HN 0.204 nan 8.230 nan 0.000 0.435 260 I N -0.030 120.400 120.570 -0.234 0.000 2.208 260 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 260 I C 2.768 178.798 176.117 -0.145 0.000 1.097 260 I CA 1.688 62.908 61.300 -0.133 0.000 1.363 260 I CB -0.322 37.630 38.000 -0.081 0.000 1.051 260 I HN 0.357 nan 8.210 nan 0.000 0.413 261 S N 0.133 115.682 115.700 -0.251 0.000 2.447 261 S HA -0.163 4.306 4.470 -0.001 0.000 0.233 261 S C 1.730 176.287 174.600 -0.071 0.000 1.006 261 S CA 0.852 58.933 58.200 -0.197 0.000 0.957 261 S CB -0.482 62.560 63.200 -0.263 0.000 0.773 261 S HN 0.420 nan 8.310 nan 0.000 0.507 262 Y N 1.650 121.871 120.300 -0.132 0.000 2.482 262 Y HA 0.265 4.815 4.550 -0.001 0.000 0.270 262 Y C 0.663 176.492 175.900 -0.120 0.000 1.152 262 Y CA -0.933 57.070 58.100 -0.161 0.000 1.292 262 Y CB -0.586 37.728 38.460 -0.243 0.000 1.070 262 Y HN 0.211 nan 8.280 nan 0.000 0.528 263 D N -1.229 119.197 120.400 0.043 0.000 3.041 263 D HA -0.198 4.441 4.640 -0.001 0.000 0.220 263 D C 0.049 176.369 176.300 0.033 0.000 1.157 263 D CA 0.508 54.523 54.000 0.025 0.000 0.876 263 D CB -1.083 39.734 40.800 0.028 0.000 1.107 263 D HN 0.241 nan 8.370 nan 0.000 0.422 264 M N 1.211 120.826 119.600 0.025 0.000 2.188 264 M HA 0.084 4.564 4.480 -0.001 0.000 0.354 264 M C 0.398 176.714 176.300 0.026 0.000 1.342 264 M CA -0.016 55.297 55.300 0.021 0.000 1.117 264 M CB 0.711 33.300 32.600 -0.019 0.000 1.670 264 M HN -0.084 nan 8.290 nan 0.000 0.466 265 D N 2.971 123.411 120.400 0.066 0.000 2.450 265 D HA 0.189 4.829 4.640 -0.001 0.000 0.247 265 D C -1.081 175.268 176.300 0.081 0.000 1.162 265 D CA 0.285 54.324 54.000 0.065 0.000 0.879 265 D CB 0.654 41.515 40.800 0.102 0.000 1.163 265 D HN 0.354 nan 8.370 nan 0.000 0.472 266 V N 4.733 124.653 119.914 0.009 0.000 2.567 266 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 266 V C -1.087 174.849 176.094 -0.264 0.000 1.047 266 V CA -0.542 61.766 62.300 0.012 0.000 0.880 266 V CB 1.490 33.348 31.823 0.058 0.000 1.009 266 V HN 0.793 nan 8.190 nan 0.000 0.429 267 N N 2.922 121.441 118.700 -0.302 0.000 2.381 267 N HA 0.238 4.978 4.740 -0.001 0.000 0.257 267 N C -0.928 174.454 175.510 -0.214 0.000 1.409 267 N CA -0.271 52.304 53.050 -0.792 0.000 0.836 267 N CB 1.070 39.210 38.487 -0.577 0.000 1.384 267 N HN 0.388 nan 8.380 nan 0.000 0.490 268 S N 0.739 116.504 115.700 0.108 0.000 2.614 268 S HA 0.619 5.088 4.470 -0.001 0.000 0.288 268 S C -0.747 174.007 174.600 0.256 0.000 1.137 268 S CA -0.552 57.789 58.200 0.235 0.000 0.992 268 S CB 1.486 64.779 63.200 0.155 0.000 1.026 268 S HN 0.238 nan 8.310 nan 0.000 0.486 269 I N 3.190 123.896 120.570 0.227 0.000 2.478 269 I HA 0.450 4.619 4.170 -0.001 0.000 0.287 269 I C -0.956 175.230 176.117 0.116 0.000 1.042 269 I CA -0.512 60.864 61.300 0.126 0.000 1.067 269 I CB 1.589 39.595 38.000 0.009 0.000 1.233 269 I HN 0.493 nan 8.210 nan 0.000 0.431 270 I N 6.726 127.356 120.570 0.100 0.000 2.315 270 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 270 I C -0.422 175.749 176.117 0.090 0.000 1.006 270 I CA -0.743 60.616 61.300 0.099 0.000 1.265 270 I CB 1.404 39.461 38.000 0.095 0.000 1.387 270 I HN 0.189 nan 8.210 nan 0.000 0.475 271 V N 6.800 126.773 119.914 0.098 0.000 2.311 271 V HA 0.320 4.440 4.120 -0.001 0.000 0.275 271 V C 0.161 176.317 176.094 0.102 0.000 1.022 271 V CA -0.717 61.636 62.300 0.088 0.000 0.830 271 V CB 0.665 32.540 31.823 0.087 0.000 1.012 271 V HN 0.651 nan 8.190 nan 0.000 0.452 272 N N 2.850 121.608 118.700 0.097 0.000 2.478 272 N HA 0.390 5.130 4.740 -0.001 0.000 0.275 272 N C 0.403 175.962 175.510 0.082 0.000 1.221 272 N CA -0.506 52.614 53.050 0.117 0.000 0.979 272 N CB 1.047 39.608 38.487 0.123 0.000 1.202 272 N HN 0.658 nan 8.380 nan 0.000 0.564 273 Q N -0.856 118.995 119.800 0.085 0.000 2.489 273 Q HA -0.178 4.162 4.340 -0.001 0.000 0.259 273 Q C -0.771 175.246 176.000 0.030 0.000 0.934 273 Q CA 0.413 56.245 55.803 0.049 0.000 1.131 273 Q CB -1.661 27.099 28.738 0.036 0.000 1.472 273 Q HN 0.473 nan 8.270 nan 0.000 0.560 274 L N 0.965 122.186 121.223 -0.002 0.000 2.410 274 L HA 0.018 4.358 4.340 -0.001 0.000 0.273 274 L C 1.443 178.193 176.870 -0.200 0.000 1.144 274 L CA -0.422 54.341 54.840 -0.129 0.000 0.863 274 L CB 0.319 42.147 42.059 -0.385 0.000 1.140 274 L HN 0.128 nan 8.230 nan 0.000 0.463 275 L N 3.651 124.774 121.223 -0.167 0.000 2.109 275 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 275 L C 0.731 177.329 176.870 -0.453 0.000 1.086 275 L CA 0.941 55.658 54.840 -0.206 0.000 0.760 275 L CB -0.486 41.544 42.059 -0.048 0.000 0.910 275 L HN 0.475 nan 8.230 nan 0.000 0.437 276 F N -0.696 118.551 119.950 -1.173 0.000 2.907 276 F HA -0.325 4.202 4.527 -0.000 0.000 0.244 276 F C 1.533 176.675 175.800 -1.096 0.000 1.007 276 F CA 0.313 57.433 58.000 -1.467 0.000 0.872 276 F CB -1.924 36.773 39.000 -0.505 0.000 0.767 276 F HN 0.126 nan 8.300 nan 0.000 0.837 277 A N 0.243 122.293 122.820 -1.284 0.000 2.014 277 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 277 A C 2.183 179.621 177.584 -0.243 0.000 1.163 277 A CA 1.269 53.018 52.037 -0.481 0.000 0.652 277 A CB -0.365 18.521 19.000 -0.190 0.000 0.808 277 A HN 0.698 nan 8.150 nan 0.000 0.449 278 E N 0.164 120.233 120.200 -0.218 0.000 2.204 278 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 278 E C 0.609 177.202 176.600 -0.011 0.000 0.989 278 E CA 0.572 56.989 56.400 0.029 0.000 0.824 278 E CB -0.344 29.478 29.700 0.204 0.000 0.756 278 E HN 0.541 nan 8.360 nan 0.000 0.477 279 N N 0.851 119.509 118.700 -0.069 0.000 2.460 279 N HA -0.021 4.718 4.740 -0.001 0.000 0.296 279 N C 0.378 175.842 175.510 -0.076 0.000 1.319 279 N CA 0.361 53.374 53.050 -0.063 0.000 0.945 279 N CB 0.292 38.733 38.487 -0.076 0.000 1.096 279 N HN 0.019 nan 8.380 nan 0.000 0.538 280 D N -0.304 120.048 120.400 -0.079 0.000 4.581 280 D HA -0.328 4.311 4.640 -0.001 0.000 0.261 280 D C 1.306 177.554 176.300 -0.087 0.000 0.490 280 D CA 2.210 56.164 54.000 -0.077 0.000 1.265 280 D CB -0.848 39.922 40.800 -0.051 0.000 0.776 280 D HN 0.555 nan 8.370 nan 0.000 0.351 281 Q N 1.892 121.641 119.800 -0.085 0.000 1.596 281 Q HA 0.008 4.347 4.340 -0.001 0.000 0.476 281 Q C 1.651 177.585 176.000 -0.110 0.000 0.959 281 Q CA 2.706 58.449 55.803 -0.101 0.000 0.901 281 Q CB 0.072 28.755 28.738 -0.091 0.000 0.932 281 Q HN 0.650 nan 8.270 nan 0.000 0.389 282 E N -4.315 115.822 120.200 -0.104 0.000 2.298 282 E HA -0.089 4.261 4.350 -0.001 0.000 0.291 282 E C 0.252 176.846 176.600 -0.010 0.000 1.100 282 E CA 0.770 57.121 56.400 -0.083 0.000 2.226 282 E CB -0.681 28.909 29.700 -0.183 0.000 2.211 282 E HN 0.610 nan 8.360 nan 0.000 1.181 283 H N -0.272 118.804 119.070 0.010 0.000 3.398 283 H HA 0.512 5.067 4.556 -0.001 0.000 0.260 283 H C -0.623 174.717 175.328 0.020 0.000 1.189 283 H CA -0.279 55.781 56.048 0.021 0.000 1.145 283 H CB -0.329 29.444 29.762 0.020 0.000 1.599 283 H HN -0.096 nan 8.280 nan 0.000 0.615 284 N N 1.234 119.837 118.700 -0.161 0.000 2.497 284 N HA 0.234 4.973 4.740 -0.001 0.000 0.271 284 N C -0.683 174.833 175.510 0.010 0.000 1.142 284 N CA 0.495 53.509 53.050 -0.060 0.000 0.965 284 N CB 0.834 39.237 38.487 -0.140 0.000 1.077 284 N HN 0.536 nan 8.380 nan 0.000 0.462 285 C N 1.836 121.163 119.300 0.044 0.000 2.157 285 C HA -0.135 4.325 4.460 -0.001 0.000 0.262 285 C C 1.291 176.319 174.990 0.064 0.000 0.824 285 C CA -0.283 58.763 59.018 0.047 0.000 2.971 285 C CB -1.319 26.440 27.740 0.032 0.000 1.707 285 C HN 0.946 nan 8.230 nan 0.000 0.332 286 K N 2.748 123.189 120.400 0.069 0.000 2.288 286 K HA -0.064 4.255 4.320 -0.001 0.000 0.201 286 K C 2.098 178.740 176.600 0.069 0.000 1.048 286 K CA 1.471 57.802 56.287 0.073 0.000 0.956 286 K CB -0.008 32.529 32.500 0.062 0.000 0.746 286 K HN 0.734 nan 8.250 nan 0.000 0.461 287 R N 0.119 120.655 120.500 0.059 0.000 2.092 287 R HA -0.078 4.261 4.340 -0.001 0.000 0.231 287 R C 2.314 178.657 176.300 0.072 0.000 1.119 287 R CA 1.255 57.389 56.100 0.057 0.000 0.970 287 R CB -0.443 29.884 30.300 0.045 0.000 0.864 287 R HN 0.225 nan 8.270 nan 0.000 0.440 288 C N 0.572 119.917 119.300 0.074 0.000 2.440 288 C HA -0.028 4.431 4.460 -0.001 0.000 0.278 288 C C 2.666 177.742 174.990 0.144 0.000 1.295 288 C CA 0.408 59.480 59.018 0.091 0.000 1.738 288 C CB -0.479 27.298 27.740 0.061 0.000 1.987 288 C HN 0.463 nan 8.230 nan 0.000 0.492 289 Q N 0.874 120.756 119.800 0.137 0.000 2.084 289 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 289 Q C 2.520 178.627 176.000 0.179 0.000 0.978 289 Q CA 1.957 57.873 55.803 0.188 0.000 0.844 289 Q CB -0.831 27.995 28.738 0.146 0.000 0.898 289 Q HN 0.718 nan 8.270 nan 0.000 0.426 290 A N 1.218 124.108 122.820 0.117 0.000 1.902 290 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 290 A C 2.212 179.849 177.584 0.089 0.000 1.181 290 A CA 1.793 53.879 52.037 0.082 0.000 0.623 290 A CB -0.551 18.485 19.000 0.060 0.000 0.818 290 A HN 0.312 nan 8.150 nan 0.000 0.443 291 R N -1.279 119.290 120.500 0.115 0.000 2.081 291 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 291 R C 2.181 178.585 176.300 0.175 0.000 1.131 291 R CA 1.711 57.887 56.100 0.125 0.000 0.960 291 R CB -0.480 29.891 30.300 0.118 0.000 0.856 291 R HN 0.819 nan 8.270 nan 0.000 0.436 292 W N 1.912 123.218 121.300 0.010 0.000 2.363 292 W HA -0.221 4.439 4.660 -0.000 0.000 0.296 292 W C 1.609 178.128 176.519 0.000 0.000 1.212 292 W CA 1.360 58.700 57.345 -0.007 0.000 1.260 292 W CB -0.108 29.351 29.460 -0.002 0.000 1.131 292 W HN 0.141 nan 8.180 nan 0.000 0.530 293 K N 0.934 121.256 120.400 -0.129 0.000 2.063 293 K HA -0.284 4.036 4.320 -0.001 0.000 0.208 293 K C 2.224 178.688 176.600 -0.226 0.000 1.048 293 K CA 2.532 58.673 56.287 -0.243 0.000 0.928 293 K CB -0.488 31.963 32.500 -0.083 0.000 0.713 293 K HN 0.302 nan 8.250 nan 0.000 0.442 294 M N 0.005 119.552 119.600 -0.088 0.000 2.132 294 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 294 M C 1.849 178.163 176.300 0.024 0.000 1.065 294 M CA 1.508 56.806 55.300 -0.005 0.000 1.122 294 M CB -0.455 32.213 32.600 0.114 0.000 1.365 294 M HN 0.011 nan 8.290 nan 0.000 0.411 295 Q N 0.885 120.663 119.800 -0.037 0.000 2.096 295 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 295 Q C 2.203 178.051 176.000 -0.253 0.000 0.982 295 Q CA 1.951 57.722 55.803 -0.055 0.000 0.850 295 Q CB -0.259 28.484 28.738 0.008 0.000 0.901 295 Q HN 0.651 nan 8.270 nan 0.000 0.422 296 K N 0.784 120.819 120.400 -0.609 0.000 2.103 296 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 296 K C 2.057 178.465 176.600 -0.321 0.000 1.048 296 K CA 1.219 57.150 56.287 -0.592 0.000 0.930 296 K CB -0.078 31.960 32.500 -0.769 0.000 0.716 296 K HN 0.063 nan 8.250 nan 0.000 0.444 297 K N 0.274 120.487 120.400 -0.312 0.000 2.009 297 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 297 K C 1.792 178.181 176.600 -0.352 0.000 1.049 297 K CA 1.770 57.842 56.287 -0.358 0.000 0.929 297 K CB -0.156 32.048 32.500 -0.493 0.000 0.714 297 K HN 0.130 nan 8.250 nan 0.000 0.440 298 Y N 0.308 120.571 120.300 -0.062 0.000 2.395 298 Y HA -0.072 4.478 4.550 -0.001 0.000 0.293 298 Y C 1.959 177.836 175.900 -0.038 0.000 1.123 298 Y CA 0.217 58.301 58.100 -0.025 0.000 1.227 298 Y CB -0.118 38.348 38.460 0.009 0.000 1.012 298 Y HN 0.072 nan 8.280 nan 0.000 0.552 299 L N 0.356 121.608 121.223 0.048 0.000 2.046 299 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 299 L C 1.633 178.505 176.870 0.003 0.000 1.077 299 L CA 1.797 56.649 54.840 0.019 0.000 0.747 299 L CB -0.805 41.232 42.059 -0.037 0.000 0.896 299 L HN 0.121 nan 8.230 nan 0.000 0.432 300 D N -1.125 119.246 120.400 -0.048 0.000 2.117 300 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 300 D C 2.216 178.490 176.300 -0.044 0.000 0.987 300 D CA 1.020 54.989 54.000 -0.051 0.000 0.829 300 D CB -0.099 40.648 40.800 -0.089 0.000 0.961 300 D HN 0.454 nan 8.370 nan 0.000 0.460 301 Q N -0.013 119.762 119.800 -0.042 0.000 2.061 301 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 301 Q C 2.505 178.476 176.000 -0.049 0.000 0.984 301 Q CA 0.861 56.641 55.803 -0.039 0.000 0.846 301 Q CB -0.114 28.638 28.738 0.022 0.000 0.902 301 Q HN 0.362 nan 8.270 nan 0.000 0.421 302 I N 0.999 121.584 120.570 0.025 0.000 2.179 302 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 302 I C 1.763 177.921 176.117 0.069 0.000 1.088 302 I CA 1.107 62.465 61.300 0.097 0.000 1.357 302 I CB -0.289 37.791 38.000 0.132 0.000 1.051 302 I HN 0.131 nan 8.210 nan 0.000 0.409 303 D N 0.510 120.935 120.400 0.042 0.000 2.133 303 D HA -0.231 4.409 4.640 -0.001 0.000 0.195 303 D C 2.088 178.382 176.300 -0.010 0.000 0.997 303 D CA 1.344 55.367 54.000 0.038 0.000 0.840 303 D CB -0.130 40.690 40.800 0.034 0.000 0.947 303 D HN 0.392 nan 8.370 nan 0.000 0.452 304 E N -0.270 119.894 120.200 -0.060 0.000 2.051 304 E HA -0.045 4.305 4.350 -0.001 0.000 0.189 304 E C 2.375 178.859 176.600 -0.192 0.000 0.979 304 E CA 0.169 56.511 56.400 -0.097 0.000 0.803 304 E CB 0.021 29.666 29.700 -0.093 0.000 0.761 304 E HN 0.186 nan 8.360 nan 0.000 0.451 305 L N -0.224 120.793 121.223 -0.343 0.000 2.079 305 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 305 L C 0.768 177.136 176.870 -0.837 0.000 1.081 305 L CA 1.122 55.548 54.840 -0.690 0.000 0.752 305 L CB -0.106 41.303 42.059 -1.085 0.000 0.896 305 L HN 0.222 nan 8.230 nan 0.000 0.433 306 Y N -0.759 119.410 120.300 -0.218 0.000 2.602 306 Y HA 0.103 4.652 4.550 -0.001 0.000 0.373 306 Y C 1.448 177.337 175.900 -0.018 0.000 0.960 306 Y CA -0.612 57.305 58.100 -0.306 0.000 1.281 306 Y CB -0.246 37.789 38.460 -0.709 0.000 1.308 306 Y HN 0.164 nan 8.280 nan 0.000 0.595 307 E N -1.192 119.061 120.200 0.088 0.000 2.204 307 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 307 E C 0.214 176.895 176.600 0.135 0.000 0.989 307 E CA 1.389 57.845 56.400 0.093 0.000 0.824 307 E CB 0.055 29.775 29.700 0.034 0.000 0.756 307 E HN 0.377 nan 8.360 nan 0.000 0.477 308 D N -0.148 120.383 120.400 0.219 0.000 2.328 308 D HA 0.117 4.757 4.640 -0.001 0.000 0.221 308 D C -0.584 175.786 176.300 0.117 0.000 1.072 308 D CA 0.200 54.287 54.000 0.145 0.000 0.850 308 D CB -0.031 40.841 40.800 0.121 0.000 0.922 308 D HN 0.060 nan 8.370 nan 0.000 0.516 309 F N 0.689 120.621 119.950 -0.029 0.000 2.432 309 F HA 0.207 4.734 4.527 -0.001 0.000 0.329 309 F C 1.224 176.957 175.800 -0.113 0.000 1.076 309 F CA -0.934 57.038 58.000 -0.047 0.000 1.018 309 F CB 0.752 39.780 39.000 0.046 0.000 1.201 309 F HN -0.088 nan 8.300 nan 0.000 0.489 310 H N 2.503 121.685 119.070 0.187 0.000 3.086 310 H HA 0.206 4.762 4.556 -0.000 0.000 0.265 310 H C -0.546 174.888 175.328 0.177 0.000 1.092 310 H CA -0.018 56.118 56.048 0.146 0.000 1.487 310 H CB 0.414 30.227 29.762 0.086 0.000 1.514 310 H HN 0.151 nan 8.280 nan 0.000 0.497 311 V N 5.721 125.783 119.914 0.247 0.000 2.304 311 V HA 0.035 4.155 4.120 -0.001 0.000 0.269 311 V C 0.370 176.572 176.094 0.180 0.000 1.036 311 V CA -0.591 61.826 62.300 0.196 0.000 0.840 311 V CB 1.390 33.312 31.823 0.165 0.000 1.036 311 V HN 0.466 nan 8.190 nan 0.000 0.466 312 V N 6.345 126.358 119.914 0.166 0.000 2.370 312 V HA 0.535 4.655 4.120 -0.001 0.000 0.279 312 V C -0.034 176.152 176.094 0.154 0.000 1.029 312 V CA -0.474 61.918 62.300 0.153 0.000 0.870 312 V CB 1.286 33.184 31.823 0.125 0.000 0.984 312 V HN 0.861 nan 8.190 nan 0.000 0.451 313 K N 7.931 128.447 120.400 0.193 0.000 2.281 313 K HA 0.586 4.906 4.320 -0.001 0.000 0.272 313 K C -0.746 176.013 176.600 0.265 0.000 1.048 313 K CA -0.476 55.961 56.287 0.251 0.000 0.898 313 K CB 1.303 34.021 32.500 0.364 0.000 1.128 313 K HN 0.586 nan 8.250 nan 0.000 0.460 314 M N 4.549 124.261 119.600 0.186 0.000 2.364 314 M HA 0.378 4.858 4.480 -0.001 0.000 0.334 314 M C -2.454 173.916 176.300 0.118 0.000 1.107 314 M CA -2.999 52.349 55.300 0.081 0.000 0.988 314 M CB 1.283 33.933 32.600 0.084 0.000 1.673 314 M HN 0.324 nan 8.290 nan 0.000 0.441 315 P HA 0.199 nan 4.420 nan 0.000 0.275 315 P C -0.530 176.819 177.300 0.082 0.000 1.228 315 P CA -0.658 62.396 63.100 -0.077 0.000 0.786 315 P CB 0.864 32.099 31.700 -0.775 0.000 0.927 316 L N 3.736 124.987 121.223 0.047 0.000 2.455 316 L HA 0.127 4.467 4.340 -0.001 0.000 0.272 316 L C -0.612 176.274 176.870 0.026 0.000 1.174 316 L CA 0.378 55.239 54.840 0.035 0.000 0.869 316 L CB -0.245 41.824 42.059 0.017 0.000 1.130 316 L HN 0.400 nan 8.230 nan 0.000 0.474 317 C N 4.625 123.917 119.300 -0.013 0.000 2.355 317 C HA 0.698 5.157 4.460 -0.001 0.000 0.332 317 C C 0.696 175.663 174.990 -0.038 0.000 1.255 317 C CA -1.225 57.777 59.018 -0.026 0.000 1.792 317 C CB 0.462 28.148 27.740 -0.090 0.000 2.300 317 C HN 1.006 nan 8.230 nan 0.000 0.515 318 A N 3.408 126.219 122.820 -0.014 0.000 2.500 318 A HA 0.521 4.840 4.320 -0.001 0.000 0.285 318 A C 1.016 178.575 177.584 -0.041 0.000 1.183 318 A CA 1.167 53.193 52.037 -0.018 0.000 0.851 318 A CB -1.101 17.899 19.000 0.000 0.000 1.091 318 A HN 2.178 nan 8.150 nan 0.000 0.521 319 G N 2.132 110.903 108.800 -0.049 0.000 2.416 319 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.203 319 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.203 319 G C 0.572 175.418 174.900 -0.091 0.000 1.227 319 G CA 0.273 45.337 45.100 -0.061 0.000 1.041 319 G HN 1.013 nan 8.290 nan 0.000 0.546 320 E N 0.351 120.492 120.200 -0.098 0.000 2.042 320 E HA 0.149 4.498 4.350 -0.001 0.000 0.189 320 E C 1.414 177.904 176.600 -0.183 0.000 0.974 320 E CA 1.388 57.717 56.400 -0.118 0.000 0.806 320 E CB 0.098 29.743 29.700 -0.091 0.000 0.769 320 E HN 1.679 nan 8.360 nan 0.000 0.451 321 I N 1.748 122.208 120.570 -0.184 0.000 7.450 321 I HA -0.233 3.937 4.170 -0.001 0.000 0.126 321 I C -0.343 175.661 176.117 -0.188 0.000 1.839 321 I CA 0.338 61.506 61.300 -0.220 0.000 2.040 321 I CB -0.890 36.870 38.000 -0.399 0.000 3.653 321 I HN 0.181 nan 8.210 nan 0.000 0.170 322 R N 3.829 124.246 120.500 -0.137 0.000 2.837 322 R HA 0.815 5.154 4.340 -0.001 0.000 0.271 322 R C 0.284 176.528 176.300 -0.094 0.000 0.993 322 R CA -0.511 55.513 56.100 -0.128 0.000 0.931 322 R CB 2.184 32.433 30.300 -0.084 0.000 1.206 322 R HN 0.901 nan 8.270 nan 0.000 0.474 323 G N 0.830 109.579 108.800 -0.086 0.000 2.721 323 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.686 323 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.686 323 G C 0.063 174.970 174.900 0.011 0.000 1.236 323 G CA -0.348 44.754 45.100 0.004 0.000 0.786 323 G HN 0.544 nan 8.290 nan 0.000 0.616 324 L N 1.407 122.715 121.223 0.142 0.000 2.042 324 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 324 L C 2.539 179.456 176.870 0.078 0.000 1.076 324 L CA 3.008 57.953 54.840 0.174 0.000 0.749 324 L CB -0.636 41.561 42.059 0.229 0.000 0.893 324 L HN 0.704 nan 8.230 nan 0.000 0.432 325 N N 0.143 118.875 118.700 0.053 0.000 2.025 325 N HA -0.189 4.551 4.740 -0.001 0.000 0.194 325 N C 1.619 177.144 175.510 0.025 0.000 1.044 325 N CA 1.764 54.834 53.050 0.032 0.000 0.851 325 N CB -0.678 37.823 38.487 0.023 0.000 1.036 325 N HN 0.401 nan 8.380 nan 0.000 0.422 326 N N 0.603 119.309 118.700 0.011 0.000 2.188 326 N HA -0.025 4.715 4.740 -0.001 0.000 0.184 326 N C 1.866 177.397 175.510 0.034 0.000 1.018 326 N CA 0.439 53.497 53.050 0.013 0.000 0.858 326 N CB -0.401 38.071 38.487 -0.026 0.000 0.989 326 N HN 0.249 nan 8.380 nan 0.000 0.426 327 L N 0.425 121.643 121.223 -0.007 0.000 2.093 327 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 327 L C 2.548 179.454 176.870 0.060 0.000 1.085 327 L CA 1.472 56.314 54.840 0.003 0.000 0.755 327 L CB -0.708 41.272 42.059 -0.133 0.000 0.904 327 L HN 0.308 nan 8.230 nan 0.000 0.435 328 T N -2.028 112.547 114.554 0.036 0.000 2.904 328 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 328 T C 1.844 176.528 174.700 -0.026 0.000 1.059 328 T CA 1.049 63.154 62.100 0.009 0.000 1.137 328 T CB -0.051 68.821 68.868 0.006 0.000 0.879 328 T HN 0.246 nan 8.240 nan 0.000 0.467 329 K N -0.386 120.019 120.400 0.008 0.000 2.062 329 K HA 0.088 4.408 4.320 -0.001 0.000 0.205 329 K C 1.896 178.472 176.600 -0.040 0.000 1.051 329 K CA 1.321 57.595 56.287 -0.022 0.000 0.941 329 K CB -0.351 32.178 32.500 0.049 0.000 0.719 329 K HN 0.387 nan 8.250 nan 0.000 0.440 330 F N 2.090 122.018 119.950 -0.036 0.000 2.146 330 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 330 F C 2.379 178.170 175.800 -0.015 0.000 1.096 330 F CA 1.649 59.690 58.000 0.069 0.000 1.275 330 F CB -0.363 38.677 39.000 0.067 0.000 1.008 330 F HN -0.004 nan 8.300 nan 0.000 0.480 331 S N 0.545 116.235 115.700 -0.018 0.000 2.442 331 S HA -0.300 4.170 4.470 -0.001 0.000 0.236 331 S C 1.928 176.387 174.600 -0.234 0.000 1.007 331 S CA 1.021 59.158 58.200 -0.105 0.000 0.965 331 S CB -1.146 62.043 63.200 -0.018 0.000 0.773 331 S HN 0.797 nan 8.310 nan 0.000 0.504 332 Q N 0.242 119.810 119.800 -0.388 0.000 2.234 332 Q HA -0.103 4.236 4.340 -0.001 0.000 0.206 332 Q C 1.119 176.872 176.000 -0.413 0.000 0.980 332 Q CA 1.253 56.792 55.803 -0.440 0.000 0.869 332 Q CB -0.769 27.633 28.738 -0.561 0.000 0.912 332 Q HN 0.626 nan 8.270 nan 0.000 0.436 333 F N 0.762 120.626 119.950 -0.143 0.000 2.802 333 F HA 0.155 4.681 4.527 -0.001 0.000 0.300 333 F C 1.568 177.300 175.800 -0.114 0.000 1.168 333 F CA 0.256 58.183 58.000 -0.122 0.000 1.433 333 F CB -0.095 38.816 39.000 -0.149 0.000 1.115 333 F HN 0.022 nan 8.300 nan 0.000 0.582 334 L N -0.635 120.573 121.223 -0.025 0.000 2.270 334 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 334 L C 2.123 178.995 176.870 0.004 0.000 1.104 334 L CA 0.861 55.694 54.840 -0.012 0.000 0.804 334 L CB -0.398 41.634 42.059 -0.044 0.000 0.937 334 L HN 0.154 nan 8.230 nan 0.000 0.450 335 N N 0.146 118.841 118.700 -0.008 0.000 2.349 335 N HA -0.063 4.677 4.740 -0.001 0.000 0.180 335 N C 0.599 176.133 175.510 0.040 0.000 1.024 335 N CA 0.773 53.843 53.050 0.033 0.000 0.869 335 N CB 0.482 38.980 38.487 0.019 0.000 1.022 335 N HN -0.029 nan 8.380 nan 0.000 0.433 336 K N 0.831 121.246 120.400 0.026 0.000 2.463 336 K HA 0.173 4.492 4.320 -0.001 0.000 0.255 336 K C -1.222 175.453 176.600 0.125 0.000 0.942 336 K CA -0.517 55.792 56.287 0.037 0.000 0.814 336 K CB 1.076 33.577 32.500 0.002 0.000 1.122 336 K HN 0.034 nan 8.250 nan 0.000 0.425 337 E N 2.475 122.737 120.200 0.103 0.000 2.765 337 E HA -0.185 4.165 4.350 -0.001 0.000 0.256 337 E C -0.722 175.956 176.600 0.130 0.000 0.935 337 E CA 0.536 57.010 56.400 0.124 0.000 0.954 337 E CB -0.048 29.697 29.700 0.076 0.000 0.908 337 E HN 0.311 nan 8.360 nan 0.000 0.500 338 Y N 3.553 123.831 120.300 -0.038 0.000 2.810 338 Y HA -0.063 4.487 4.550 -0.001 0.000 0.332 338 Y C 0.011 175.684 175.900 -0.379 0.000 1.243 338 Y CA 0.388 58.254 58.100 -0.391 0.000 1.537 338 Y CB 0.362 38.423 38.460 -0.666 0.000 1.265 338 Y HN 0.436 nan 8.280 nan 0.000 0.572 339 N N 8.749 126.894 118.700 -0.926 0.000 2.518 339 N HA 0.288 5.027 4.740 -0.001 0.000 0.254 339 N C -2.184 172.655 175.510 -1.117 0.000 0.979 339 N CA -2.510 50.089 53.050 -0.751 0.000 0.930 339 N CB 1.711 39.963 38.487 -0.391 0.000 1.152 339 N HN 0.340 nan 8.380 nan 0.000 0.505 340 P HA -0.125 nan 4.420 nan 0.000 0.217 340 P C 1.427 178.471 177.300 -0.428 0.000 1.148 340 P CA 1.160 63.815 63.100 -0.743 0.000 0.828 340 P CB 0.582 32.001 31.700 -0.468 0.000 0.783 341 I N -0.630 119.742 120.570 -0.331 0.000 2.252 341 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 341 I C 2.152 178.144 176.117 -0.209 0.000 1.102 341 I CA 1.760 62.935 61.300 -0.208 0.000 1.385 341 I CB -1.228 36.685 38.000 -0.144 0.000 1.064 341 I HN -0.014 nan 8.210 nan 0.000 0.414 342 T N -0.968 113.427 114.554 -0.265 0.000 2.939 342 T HA -0.009 4.341 4.350 -0.001 0.000 0.254 342 T C 1.210 175.789 174.700 -0.201 0.000 1.041 342 T CA 0.826 62.807 62.100 -0.199 0.000 1.142 342 T CB -0.067 68.694 68.868 -0.178 0.000 0.874 342 T HN 0.224 nan 8.240 nan 0.000 0.452 343 D N 0.698 120.874 120.400 -0.372 0.000 2.369 343 D HA 0.209 4.848 4.640 -0.001 0.000 0.211 343 D C 2.100 178.316 176.300 -0.140 0.000 1.077 343 D CA 0.111 53.938 54.000 -0.289 0.000 0.842 343 D CB -0.058 40.394 40.800 -0.580 0.000 0.947 343 D HN 0.418 nan 8.370 nan 0.000 0.509 344 G N 1.518 110.224 108.800 -0.157 0.000 2.469 344 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.220 344 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.220 344 G C 1.600 176.553 174.900 0.088 0.000 1.136 344 G CA 0.659 45.768 45.100 0.014 0.000 0.759 344 G HN 0.236 nan 8.290 nan 0.000 0.562 345 K N -0.076 120.359 120.400 0.059 0.000 2.147 345 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 345 K C 2.557 179.273 176.600 0.192 0.000 1.049 345 K CA 0.928 57.285 56.287 0.116 0.000 0.936 345 K CB -0.097 32.441 32.500 0.064 0.000 0.722 345 K HN 0.237 nan 8.250 nan 0.000 0.446 346 V N 1.079 121.111 119.914 0.197 0.000 2.358 346 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 346 V C 2.096 178.350 176.094 0.266 0.000 1.047 346 V CA 1.305 63.756 62.300 0.251 0.000 1.035 346 V CB -0.344 31.712 31.823 0.388 0.000 0.658 346 V HN 0.249 nan 8.190 nan 0.000 0.452 347 I N -0.993 119.741 120.570 0.274 0.000 2.394 347 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 347 I C 2.225 178.459 176.117 0.196 0.000 1.136 347 I CA 1.301 62.739 61.300 0.230 0.000 1.425 347 I CB -0.678 37.429 38.000 0.178 0.000 1.079 347 I HN 0.353 nan 8.210 nan 0.000 0.425 348 Y N 1.455 121.801 120.300 0.076 0.000 2.242 348 Y HA -0.197 4.353 4.550 -0.001 0.000 0.291 348 Y C 2.333 178.260 175.900 0.046 0.000 1.137 348 Y CA 1.571 59.699 58.100 0.046 0.000 1.181 348 Y CB -0.209 38.270 38.460 0.032 0.000 0.989 348 Y HN 0.255 nan 8.280 nan 0.000 0.527 349 E N 0.202 120.453 120.200 0.086 0.000 2.265 349 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 349 E C 0.552 177.133 176.600 -0.032 0.000 0.996 349 E CA 0.443 56.849 56.400 0.010 0.000 0.832 349 E CB -0.106 29.642 29.700 0.081 0.000 0.756 349 E HN 0.398 nan 8.360 nan 0.000 0.491 350 L N 0.000 121.222 121.223 -0.002 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 350 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 350 L CB 0.000 42.081 42.059 0.037 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502